smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)C1(C(C)=O)[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)S(=O)(=O)c1ccccc1	1402110	LBTXGORFLPCPME-RTBURBONSA-N	401.871	3.338	30	40	HGEB	
CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I	4671854	CPDJRJABMXMGHD-DXYNANAWSA-N	402.257	3.222	30	40	HGEB	
CC(C)(C)C(=O)/C=C1\SCC(=O)N1CC(=O)N1CCC(Cc2ccccc2)CC1	5403795	CRAJLFPAVIFOMT-HMAPJEAMSA-N	414.571	3.500	30	40	HGEB	
C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	7564476	RPMHFEMXLDQXEM-NSDYXAQKSA-N	409.486	3.169	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1F	13719777	YFIWOETXQBMGEK-LJQANCHMSA-N	416.424	3.113	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1	15894571	QKWSYBFPWLSBEI-QLTQQZPISA-N	405.328	3.005	30	40	HGEB	
C=CCn1c(S[C@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1	20173248	SVXFOOYQWXHZBM-CYBMUJFWSA-N	401.521	3.195	30	40	HGEB	
C=CCOc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NCCN(C)C)cc2)cc1OC	32470891	JIZZEBSAQHTUKH-NTUHNPAUSA-N	423.513	3.203	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc3ccccc3c2)sc2cc(S(N)(=O)=O)ccc21	100874832	URACPAIUNPWLST-LNVKXUELSA-N	423.519	3.431	30	40	HGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313407	KRPGDJGEQLAZSR-MRJHHRETSA-N	424.472	3.374	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(C#N)C=O)cc1	218223596	CDPNNEAPGCJZSD-KURKYZTESA-N	404.285	3.406	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2nnc(-c3ccccc3)s2)cc1)S(C)(=O)=O	224719011	USGWUSMIJONMFP-UHFFFAOYSA-N	414.512	3.409	30	40	HGEB	
CN1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4)o3)c2C#N)C1	408582058	LNAUQNYXSWDTAL-UHFFFAOYSA-N	411.512	3.388	30	40	HGEB	
CCOC(=O)COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC	409212737	QHRJMENJOKIMBA-FBHDLOMBSA-N	406.822	3.435	30	40	HGEB	
Cc1cc(Nc2nc(C(=O)NC(C)(C)C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585292990	BMKNJDYBETXWPP-AWEZNQCLSA-N	413.551	3.216	30	40	HGEB	
Cc1cc(N[C@@H](C)c2ccc(S(N)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N	1640478211	RZJMXIUBEHRNQR-AWEZNQCLSA-N	405.483	3.488	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(OC)cc2)cc1	1004101	YHIOYHMXVRKMHG-UHFFFAOYSA-N	416.499	3.075	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	4944976	JBNIJRAKDJNNFN-JLBUNGTFSA-N	415.461	3.392	30	40	HGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	6564855	OMDXSNGGCHRAFS-MRJHHRETSA-N	406.482	3.235	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9187859	PMZVSYXBDUJEDY-OVGZCAFISA-N	420.943	3.184	30	40	HGEB	
C#Cc1cccc(NC(=O)CNC(=O)c2csc(COc3ccc(C)cc3)n2)c1	40151967	LEVHYZVGCQUMRB-UHFFFAOYSA-N	405.479	3.380	30	40	HGEB	
COc1ccc(Br)c(/C(O)=N/S(=O)(=O)Cc2ccc(Cl)nc2)c1	58150091	ARMIJNDAGMYWNI-UHFFFAOYSA-N	419.684	3.341	30	40	HGEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(O)cc3O)cc2)s1	100817650	JYNYLHOEHVQGPH-VCHYOVAHSA-N	404.473	3.063	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1	102721616	XMINPELTQFEQFR-NHFXJNLRSA-N	411.454	3.167	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	703099	LIOHIAIWWGHKBB-LAUBAEHRSA-N	421.449	3.215	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	4476364	JVWDJOHHCFKQSM-KRWDZBQOSA-N	413.470	3.352	30	40	HGEB	
CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2cnnc2S1	4518277	ZTKJHQOBPLBNBZ-UHFFFAOYSA-N	407.293	3.369	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	5884931	NYHDITIENBCKDG-SELCWUDQSA-N	418.877	3.233	30	40	HGEB	
CC(C)(C)c1cc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@H]32)cc(C(C)(C)C)c1O	9482275	UHZLZTIVWTXICI-KWLOUOGLSA-N	423.604	3.470	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	13556280	BABMYHDKZIYDQI-WFJJUKAGSA-N	420.943	3.184	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1	13569300	LQDQTJMAAMOUHT-FQEVSTJZSA-N	410.470	3.402	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1	20357378	LBNKRXDKBDGRMN-BTYIYWSLSA-N	424.497	3.441	30	40	HGEB	
Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccc(C#N)cc4)CC3)n2)cc1	23055020	MVWBFDXRMLJFJN-DHZHZOJOSA-N	413.481	3.274	30	40	HGEB	
COC1=C[C@H](/C=N/Nc2ccc([N+](=O)[O-])cn2)CC=C1Oc1ccc([N+](=O)[O-])cn1	32189153	ANPQVFBAKALCGI-PITUFAOZSA-N	412.362	3.204	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505038	SGWBQEXLOCQJNE-ODLVHFPJSA-N	420.478	3.353	30	40	HGEB	
N#Cc1ccc(CN2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1	35424589	TZCPBNPSWNKKBE-FQEVSTJZSA-N	416.485	3.177	30	40	HGEB	biogenic,in-vitro
CC(=O)/C(C#N)=c1\nc(O)/c(=C\c2ccc(-c3cccc(C(F)(F)F)c3)o2)s1	36636030	AJXWTDYYQGRHNA-HVFIVSQRSA-N	404.369	3.220	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)cc1	408847331	VBNVFQOYWAFBEZ-HXUWFJFHSA-N	419.433	3.282	30	40	HGEB	
C[C@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(-c2cccc(C#N)c2)cc1	542060116	AFNSDUCHIIPXGK-AWEZNQCLSA-N	402.479	3.379	30	40	HGEB	
C=C1CCN(C(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1	595459811	CLVFDPZNSLQWGN-NRFANRHFSA-N	414.502	3.120	30	40	HGEB	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1	4738783	BULHDCYOGCEZNM-HXUWFJFHSA-N	423.469	3.446	30	40	HGEB	
CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	6001593	DRCNIRNCXABRHY-MRXNPFEDSA-N	413.499	3.464	30	40	HGEB	
CCOc1ccc(/N=C(/NC)S[C@H]2CC(=O)N(c3ccccc3F)C2=O)cc1	6089850	KHVFJCSRSLAHBG-KRWDZBQOSA-N	401.463	3.497	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl	9007764	LUXCJJDCUNLYBA-GROYHEBESA-N	420.918	3.393	30	40	HGEB	
CCCOc1ccc(-c2nc(SC)nc(N3CCN(C)CC3)c2C#N)cc1OC	19820452	OIBHQODDBBWDKC-UHFFFAOYSA-N	413.547	3.286	30	40	HGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CCc2nc(CCC)no2)nc1C	23098850	NDRSPWCNTSNHJD-UHFFFAOYSA-N	419.536	3.092	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102650535	JRIBFSJBJJJQLD-GFNKQVDRSA-N	414.439	3.257	30	40	HGEB	
Cc1ccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	104308421	QVXWIAZJOZMLRQ-LTRAUPRXSA-N	415.515	3.214	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1	218673343	PUPLKRKVLGDDLW-WFXMLNOXSA-N	419.474	3.228	30	40	HGEB	
N#Cc1cc2c(nc1N1CCN([C@@H](C(=O)O)c3c[nH]c4ccccc34)CC1)CCCC2	32072229	LRNHFWCNABJHJZ-JOCHJYFZSA-N	415.497	3.261	30	40	HGEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1	32899024	MXJKXKSXCYUGNY-OALUTQOASA-N	410.539	3.135	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102699355	DFCXTKITIBUCOE-GROYHEBESA-N	410.382	3.220	30	40	HGEB	
C[C@H](Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1cccc(C#N)c1	12771470	JJKQZUWUKKVOQT-HNNXBMFYSA-N	424.482	3.069	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(N4CCCCC4)CC3)C(=O)O[C@@H]1C2	4088034	PPRQNSMKNMTHHR-KAVBHCITSA-N	416.606	3.464	30	40	HGEB	biogenic
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2	6590899	JLJXODFXHLDHBN-LLVKDONJSA-N	403.232	3.498	30	40	HGEB	
N#CC1(CNC(=O)NCc2cccc(NC(=O)Nc3ccccc3)c2)CCOCC1	1677430912	IKNRVUKUFHHAFY-UHFFFAOYSA-N	407.474	3.450	30	40	HGEB	
Cc1nc2sccn2c1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585294977	XDKZVSDZBZJKSQ-GOSISDBHSA-N	416.514	3.842	30	40	HGEB	
CCOC(=O)/C(C#N)=N/Nc1cc(Cl)c(NC(=O)c2ccccc2)cc1OC	15930855	BFDFFPYNHPWYSE-LFVJCYFKSA-N	400.822	3.455	30	40	HGEB	
OCCN1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1	19287598	NHWIXMPRZLPWEA-KGENOOAVSA-N	404.308	3.020	30	40	HGEB	
N#Cc1ccc2c(c1)[N+]([O-])=C(c1cccc(C3=[N+]([O-])c4cc(C#N)ccc4C3=O)c1)C2=O	3844966	ZKVGBYBQCQPQHX-UHFFFAOYSA-N	418.368	3.085	30	40	HGEB	
COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc([N+](=O)[O-])cc3)S2)c(OC)c1	4199572	UWPDDURSWAZRTH-SXHCYDPGSA-N	412.427	3.206	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1OC	4326540	ZGEGXBPGQWGPFA-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
Cc1nn(CCCC(=O)Nc2ccc(C#N)cc2)c(C)c1I	4783998	ITAKURFVEHWKSM-UHFFFAOYSA-N	408.243	3.395	30	40	HGEB	
COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC	5245445	PHNLTTCCAQQLNK-LRTDBIEQSA-N	418.453	3.417	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1	9358394	XCBBYZAQGMIJOD-HXUWFJFHSA-N	410.470	3.485	30	40	HGEB	
N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)C[C@@H]3c1c(F)cccc1Cl	13122851	XNEBDRZGAHDDLV-ZCFIWIBFSA-N	414.853	3.078	30	40	HGEB	aggregator
CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2	61960463	ZVNLVWZPXSDVTD-QKDOTCOFSA-N	401.419	3.145	30	40	HGEB	
O=S(=O)(/N=C(Cl)/C(Cl)=N/S(=O)(=O)c1ccccc1)c1ccccc1	104139175	QCJBUGPGTVTLRY-JTFWXBGUSA-N	405.284	3.039	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1OCC	222356609	VSXSWWHUESONNS-CDILZFEJSA-N	424.884	3.138	30	40	HGEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408592460	KPMKJTCHVIRNSO-INIZCTEOSA-N	413.326	3.185	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCC	408810961	KDVXYURWFCDKAJ-FYJGNVAPSA-N	406.891	3.372	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)c(C)c1	409346331	KIELDBYVNILFEC-UHFFFAOYSA-N	403.394	3.339	30	40	HGEB	
C#CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O	979804	XNWVRDVKAFDEEO-MHWRWJLKSA-N	411.395	3.460	30	40	HGEB	
CC(=O)N/C(=C/c1ccccc1)C(=O)OCC(=O)N(CCC#N)c1cc(C)cc(C)c1	6609753	NQAZUSCWZYZWHN-PXLXIMEGSA-N	419.481	3.271	30	40	HGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1I	9562249	MNSZNZYKHWJANH-UHFFFAOYSA-N	412.208	3.020	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1	20229968	IRIZLRHSBXIREG-LJQANCHMSA-N	414.889	3.489	30	40	HGEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(C2CCCCC2)C1=O	33716877	BKHJIROMCMYXTN-UIJPVKIYSA-N	411.524	3.182	30	40	HGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccccn2)c(=O)n1-c1ccc(Cl)cc1	35128539	JGXZXPUNXATCFI-DLXGWHBTSA-N	423.925	3.066	30	40	HGEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC	40139526	VIKPBNROKWECSF-XVNBXDOJSA-N	404.806	3.278	30	40	HGEB	
CC1=CN2C3=C(C(=O)c4ccccc4C3=O)N(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C=C1	96343665	XOEDTYIFYRLVAC-LJQANCHMSA-N	418.474	3.392	30	40	HGEB	
O=C(C[C@H]1S/C(=N/c2ccc(OC(F)(F)F)cc2)N(C2CC2)C1=O)NC1CC1	97029930	CMFFWLCHLLQOBK-IHLBYEDJSA-N	413.421	3.348	30	40	HGEB	
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@@]21C	118935751	LKOGXABWPMYTKE-FCZDUJBQSA-N	406.494	3.474	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	218437432	GQGDSDUAAHEZHO-JENIJYKNSA-N	407.850	3.492	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1	260838532	SNELMDJZJHKSDG-JTSKRJEESA-N	412.511	3.415	30	40	HGEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)ccc1O	409074089	KCXHAHAAXALMJT-UHFFFAOYSA-N	411.454	3.289	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn(-c2ccccc2)nn1	1888941681	JAKRLTGSUUEENV-NRFANRHFSA-N	406.486	3.434	30	40	HGEB	
CN/C(S)=N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1	681080	YFPQKOUEYQSWAO-AWQFTUOYSA-N	409.309	3.271	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2C(F)(F)F)c1	3354048	HWPXWPXJGSRAJH-INIZCTEOSA-N	423.416	3.369	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1Cn1cc(C(F)(F)F)cc(Cl)c1=O	5317783	HXXNAWQBDXJAKO-UHFFFAOYSA-N	405.785	3.261	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccccc1	8378354	PNURQBZKNRGBQO-HXUWFJFHSA-N	409.438	3.073	30	40	HGEB	
CC(=O)Oc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O	17084474	BZMUNIQZABYXLJ-WXVFVKJXSA-N	415.446	3.341	30	40	HGEB	
COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CCOc1cccc(C#N)c1	51532222	XZODFPCZRIINOW-HXUWFJFHSA-N	410.470	3.117	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(F)c21	100877834	LZPLFEDCTVPLRD-XDOYNYLZSA-N	400.431	3.242	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	102543586	LBGQXVBLUHFWSD-ZYGCFWSJSA-N	420.556	3.071	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)F)C2)cc1	408563167	JFOMSWXWSWHZHW-IBGZPJMESA-N	403.360	3.133	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cccn2-c2ccc(Br)cc2)C(=O)NC1=S	408901465	FLWPUAURRJEXQC-RVDMUPIBSA-N	416.300	3.053	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C(=O)O)cc3)c(C#N)c2=O)cc1C	409198748	DWYXMYJKVKCJRZ-POHAHGRESA-N	415.405	3.288	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102488987	OEPUCPHSFPIMBQ-JBCNATCCSA-N	416.433	3.418	30	40	HGEB	
O=C(O)CCSC1=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2C1=O	11851833	TUZVOWBXKKTJQJ-CAPFRKAQSA-N	401.465	3.153	30	40	HGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305064	TUSNMUUTGKROKQ-JDGZLABWSA-N	416.524	3.490	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300472	PEFMNLLEEWIETR-GFGLJSBJSA-N	410.536	3.398	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1	1895122	NJVFXYQPLJPKGY-LBPRGKRZSA-N	410.528	3.451	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccc(F)cc4)n(C(C)C)c3nc12	5111490	DFVULFWSXIHLIN-NHFJDJAPSA-N	415.428	3.290	30	40	HGEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	409135015	PJEOVBYVVXYEJW-NTEUORMPSA-N	407.264	3.491	30	40	HGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)oc12	9271266	KETFMFIJVRHGSS-WOOAAIBNSA-N	424.453	3.408	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)C(=O)N=C2O)cc1OC	33399149	BEEJZIZYHVZZEZ-WJDWOHSUSA-N	422.393	3.465	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	36638568	JUQRIOPQBWRCAA-WGBZYIIJSA-N	400.953	3.296	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1	102877537	XIQBQOGOVBHGAJ-NHFXJNLRSA-N	411.454	3.162	30	40	HGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCCc3c[nH]cn3)c(C)c2cc1Cl	9060294	HYOZYSGYIILUNM-UHFFFAOYSA-N	415.877	3.334	30	40	HGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCSC[C@H]3C#N)cc2)cc1C	95461583	XHWUMXYSKIAFQA-GOSISDBHSA-N	415.540	3.185	30	40	HGEB	
COC1(c2nc(CC(F)(F)F)no2)CCN(CCOc2cccc(C#N)c2)CC1	550916281	ICHBOWMNRNCMLL-UHFFFAOYSA-N	410.396	3.063	30	40	HGEB	
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1	49171598	WLHHKKJPJBKZPW-VXKWHMMOSA-N	400.526	3.436	30	40	HGEB	biogenic,in-vitro
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1	19868883	RWIACOUNNKVJFP-HNNXBMFYSA-N	406.529	3.352	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)c(C#N)c1C	2769163	RYQYNYALJWHZRK-UHFFFAOYSA-N	420.401	3.041	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)Nc3ccccc3)nnc12	3365218	BDZYGQZJGVFGON-AWEZNQCLSA-N	405.483	3.350	30	40	HGEB	
COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)sc1-2	4949941	VUEWGTIRBCKQAY-JOCHJYFZSA-N	410.495	3.488	30	40	HGEB	
C=C(C)C(=O)Nc1ccc(N2N=C(C)/C(=N\Nc3ccc(N(C)C)cc3)C2=O)cc1	16939765	WDIYXXWTRJWTAH-LKUDQCMESA-N	404.474	3.458	30	40	HGEB	
CC(C)(C)c1cc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(C(C)(C)C)c1O	105359051	UHZLZTIVWTXICI-GOIGZEOGSA-N	423.604	3.470	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]12C	1570001190	YVPGZUWNVLRAKT-AZAFNYDCSA-N	402.462	3.026	30	40	HGEB	
Cc1ccn2ncc(C#Cc3cccc([C@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)c2n1	2037843822	KDCJZPIAFWZGQB-HXUWFJFHSA-N	419.485	3.141	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	4015869	PYDRQEWGKYTRNL-YCIYHOANSA-N	424.412	3.345	30	40	HGEB	biogenic
CCOC(=O)c1sc(NC(=O)c2cccc(N3C(=O)CCC3=O)c2)c(C#N)c1C	5145220	MZZGIRZHFNPCIH-UHFFFAOYSA-N	411.439	3.011	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	18066358	XEZJOIDCRDWNFX-SFHVURJKSA-N	415.829	3.402	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccs2)cc1OC	18198915	UVIQTFSHOLETCT-HXPMCKFVSA-N	423.498	3.355	30	40	HGEB	
N#Cc1ccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1	25523844	VJJFOAMNYFAVOE-UHFFFAOYSA-N	421.265	3.212	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	102863435	MFUSNNJCYYXSIS-WOOAAIBNSA-N	422.872	3.444	30	40	HGEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)c2C)c(C#N)c1C	409143540	HCDQUEBWQHLQFX-NWWHXFJISA-N	402.454	3.317	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1	409203455	WLWCSPDBXCNJHN-JXAWBTAJSA-N	400.500	3.384	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1[C@H]2CC[C@H]1CC(n1cc(Br)cn1)C2	1776009247	WQVPINFDVWIPBS-GJZGRUSLSA-N	421.320	3.074	30	40	HGEB	
C(=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)\c1c[nH]c2ccccc12	4119058	NJIKLALXAPYTCW-BUVRLJJBSA-N	414.473	3.379	30	40	HGEB	
N#CCCN(C(=O)CSc1nnnn1-c1cccc(Cl)c1)c1ccc(F)cc1	9172063	MWASJXHFRCWDIA-UHFFFAOYSA-N	416.869	3.494	30	40	HGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc3ccccc3c2)C1=O	13940081	MLBZFQQLDJJRGQ-NKFKGCMQSA-N	418.438	3.006	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	17748256	LBGQXVBLUHFWSD-HFJCDAHVSA-N	420.556	3.071	30	40	HGEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccnc2)C1	19014230	ZDZJQGXMBFMRIU-SANMLTNESA-N	410.521	3.328	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1	78549920	KUDMFVASERXNNE-HXUWFJFHSA-N	411.454	3.406	30	40	HGEB	
CCOC(=O)c1cnn(CCC#N)c1NC(=O)CSCc1ccc(Cl)cc1	84800519	OMJKCOJFCKUCFH-UHFFFAOYSA-N	406.895	3.499	30	40	HGEB	
Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2Cl)c(=O)n(C)c1=O	102646458	YKAJIFJFHXKCIC-XLNRJJMWSA-N	415.902	3.455	30	40	HGEB	
N#Cc1cc(Br)cnc1N1CCC[C@H](C(=O)N2CCC(F)(F)CC2)C1	2298192551	RCJRWIIOSBVAQY-LBPRGKRZSA-N	413.266	3.190	30	40	HGEB	
CCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CC)n2c(CC)nnc2S1	4518301	RILPMCLCWPJTHI-UHFFFAOYSA-N	401.448	3.077	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccc(F)c4)n(C(C)C)c3nc12	5163246	YIMYQJUBVGWKAX-NHFJDJAPSA-N	415.428	3.290	30	40	HGEB	
C=CCNc1sc(S(=O)(=O)CC)nc1S(=O)(=O)c1ccc(Cl)cc1	6751886	WRKCXPNMUHMRQZ-UHFFFAOYSA-N	406.938	3.021	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	6812701	KOIXPGCSJZUQFM-MRJHHRETSA-N	420.465	3.425	30	40	HGEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)CCC(=O)c1ccc(F)cc1	6898508	IIIUSAWDOUZVTD-UHFFFAOYSA-N	412.417	3.287	30	40	HGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccco1	13723444	PBVHMPFKMPOUKW-QGZVFWFLSA-N	404.850	3.082	30	40	HGEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1nc2ccccc2c(=O)[nH]1	15924436	CBOCZVNGIAJALA-UHFFFAOYSA-N	421.526	3.196	30	40	HGEB	
COc1ccc(/C(C)=N/OCc2nc3c4c5c(sc4ncn3n2)CN(C)CC5)cc1	20548973	AKPWCZHOMPTCTI-DHRITJCHSA-N	422.514	3.276	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100974498	UPMOTFHYBOKIQQ-JZWVJNRQSA-N	424.525	3.143	30	40	HGEB	
O=C1CS/C(=N\c2cnn(COc3ccc(Br)cc3)c2)N1C1CC1	101647554	JFMFCAVISRKXFB-MNDPQUGUSA-N	407.293	3.407	30	40	HGEB	
NC(=O)Cn1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21	108250919	JCYXJXBVUFBVIB-NYAPKIOYSA-N	405.336	3.500	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118932030	JKQQZJHNUVDHKP-RSRKLVJMSA-N	406.494	3.472	30	40	HGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	257331203	XRUOWMSUIGEUKE-PGRDOPGGSA-N	418.541	3.253	30	40	HGEB	
C=CCOC(=O)[C@H](CCCC(N)N)NC(=O)OCC1c2ccccc2-c2ccccc21	299803684	RBCBFHLEUVQURF-NRFANRHFSA-N	423.513	3.037	30	40	HGEB	
CN(CC1CCN(c2nc3c(cc2C#N)COCC3)CC1)c1ncnc(C2CC2)c1F	2086992600	VMHDBUGUDXCZKO-UHFFFAOYSA-N	422.508	3.185	30	40	HGEB	
COc1ccc([C@@H]2Nc3ccccc3C(=O)N2O)cc1Cn1nc(C)c([N+](=O)[O-])c1C	650552	GFYGVIBNZGKTOU-HXUWFJFHSA-N	423.429	3.421	30	40	HGEB	
CCOC(=O)c1c(-c2cccs2)csc1NC(=O)CCn1cnc(C#N)n1	10803257	CLUSLPUSSOLIOK-UHFFFAOYSA-N	401.473	3.145	30	40	HGEB	
COc1ccc(Nc2nnc(SCc3cc(O)n4ncc(C#N)c4n3)s2)cc1	40127230	CBGWBIPGYUIKLT-UHFFFAOYSA-N	411.472	3.203	30	40	HGEB	
CCCn1/c(=N\C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101106066	DULBJTSZDCAUHH-MEFGMAGPSA-N	411.465	3.289	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409282673	NNTFLDDLFAZDQI-UHFFFAOYSA-N	417.219	3.266	30	40	HGEB	
COCCn1cc(NC(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)cn1	576095406	HATHEGRPCRQBHN-UHFFFAOYSA-N	401.898	3.300	30	40	HGEB	
CCCCNC(=O)c1csc(Nc2cc(C)nc([C@@H]3CCCN(CC#N)C3)n2)n1	585293605	JPJKRJFBGHPQNB-OAHLLOKOSA-N	413.551	3.218	30	40	HGEB	
CC(C)(C#CCOC(=O)c1ccc([N+](=O)[O-])cc1)OC(=O)c1ccc([N+](=O)[O-])cc1	1689913	LHCCMPTVAJHSHC-UHFFFAOYSA-N	412.354	3.299	30	40	HGEB	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccccc1	5100620	IFWDSTZBUDTSIG-HMMYKYKNSA-N	402.867	3.397	30	40	HGEB	
C=CCSc1nnc(C2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)n1CC	5717863	SIHDWNBWWKYRIZ-UHFFFAOYSA-N	422.576	3.153	30	40	HGEB	
CCOC(=O)CC/C(=N/N=c1\[nH]cnc2ccccc12)c1ccc(OC)c(OC)c1	12878020	MHBIGXIUCSEYIQ-UQQQWYQISA-N	408.458	3.228	30	40	HGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1	13692637	NFWOFRKOQDWQQT-OAQYLSRUSA-N	422.529	3.357	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1	17088910	YIFMTEOMTVBMDG-CYFNAFFESA-N	411.498	3.425	30	40	HGEB	
CCOC(=O)CC1=NN(C(=O)c2ccccc2)/C(=N\C(=O)c2ccccc2)SC1	17108600	LJXHNXNUFCFFFX-QURGRASLSA-N	409.467	3.381	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1	17179836	PKVRQTLQTDTSHM-NRFANRHFSA-N	424.472	3.045	30	40	HGEB	
C=CCOc1ccccc1CN1CCN(c2ccccc2[C@@H](O)c2nccn2C)CC1	19291352	NEMXTKGSYOJBQM-XMMPIXPASA-N	418.541	3.389	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639219	FSNZTWNPIUJYTJ-WBWGMUNBSA-N	407.344	3.395	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	36638741	LJLROYWCJADQDO-DOWBCWJZSA-N	404.916	3.127	30	40	HGEB	
C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2ccc3c(c2)OCO3)=N1	57401692	YRMOCEJYKHHCSV-UHFFFAOYSA-N	424.482	3.337	30	40	HGEB	
CC/N=C1\S/C(=C\c2cc(I)c(O)cc2O)C(=O)N1CC	59104347	ZHYDJNDLPWNPFC-DINWQUHGSA-N	418.256	3.015	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2	59415313	HZXWBBKUNZOOBZ-RAEUIGNCSA-N	410.558	3.336	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102522822	BEOJZHQLNXCYCQ-SQUHQTGPSA-N	414.439	3.257	30	40	HGEB	
Fc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1	2425107	NBSZDSFTDKCQHL-KIBLKLHPSA-N	401.405	3.212	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(N(C)C)cc1	6621487	OXGHKUBUQCYGDO-NRFANRHFSA-N	424.497	3.376	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(O)c(OC)c2)cc1	9087329	WXVOWLFHLDTAFR-NYHFZMIOSA-N	418.453	3.417	30	40	HGEB	
C=CCNC(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1CCOC	9175450	NFWULEZEAISNPQ-UHFFFAOYSA-N	415.540	3.166	30	40	HGEB	
Cc1nc2cc([C@@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)nn2c(O)c1C	12746078	UYBVGZOEFMFPSG-HXUWFJFHSA-N	404.514	3.164	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)cc1	13110170	SNADRXNXHVKVLT-NOCBQHASSA-N	402.560	3.486	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1	20357370	LBNKRXDKBDGRMN-QVKFZJNVSA-N	424.497	3.441	30	40	HGEB	
CC[C@H](C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1	32898785	WTPFUCPMTPANNB-HNNXBMFYSA-N	411.483	3.245	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	102804957	DVOBLRIXOUQFDM-NHFXJNLRSA-N	411.454	3.162	30	40	HGEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	1275471	IZQAAYWHFPQZHW-ZGUVFNMESA-N	402.458	3.283	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)cc1	2702461	GTUVXLSODPIFAX-SJLPKXTDSA-N	414.483	3.380	30	40	HGEB	
C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	4720889	KNHAGVYCOPWNHY-LAIHZFQQSA-N	404.260	3.155	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1cc(Br)ccc1O)c1ccccc1	4808094	MXXLLZXGSGRUQB-UHFFFAOYSA-N	403.232	3.258	30	40	HGEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc21	9171171	MAJMFAFWSIXQPO-UHFFFAOYSA-N	416.499	3.434	30	40	HGEB	
CN(C)c1oc(-c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)nc1C#N	12421304	GUIMRFCYKUUCBN-UHFFFAOYSA-N	408.483	3.026	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1	17145466	HQARFKLUEVTFLW-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1	32916261	XQSYYDSCSLUBIT-LJQANCHMSA-N	414.849	3.156	30	40	HGEB	
COCc1nn2c(ncc3c(=O)n(CCS)ccc32)c1-c1ccc(Cl)cc1	40397748	JADZSRLKJDZQPY-UHFFFAOYSA-N	400.891	3.441	30	40	HGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1	222677061	DVQHVZUVILYKTH-UHFFFAOYSA-N	407.451	3.377	30	40	HGEB	
N#CC1(CS(=O)(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)CCCC1	545366708	YSRDQHDAVQGBCV-MRXNPFEDSA-N	402.438	3.492	30	40	HGEB	
N#Cc1ccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	3426968	HSBNKYPBFPSWGE-UHFFFAOYSA-N	412.515	3.174	30	40	HGEB	
CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F	4208175	XUNZOWJMLQRAFS-INIZCTEOSA-N	419.425	3.478	30	40	HGEB	
C[C@@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059755	VWZRRBNVHQNJFT-CQSZACIVSA-N	403.529	3.277	30	40	HGEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)cc1	17083186	CEJCLBJGNCBMPW-UHFFFAOYSA-N	405.501	3.095	30	40	HGEB	
CN(CCCc1n[nH]c(N)c1C#N)c1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]	18052601	XIONHESRKRBHOF-UHFFFAOYSA-N	404.430	3.072	30	40	HGEB	
Cc1c(C#N)c(N)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N	18325133	ONYOWVDRKPUATC-UHFFFAOYSA-N	402.277	3.209	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccccc1F	20309156	DURKYYMSUNESTG-GOSISDBHSA-N	418.852	3.325	30	40	HGEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C[C@H](c1ccccc1)OC2=O	23267494	JSIQNUBAFUETHZ-OAQYLSRUSA-N	405.450	3.498	30	40	HGEB	
C[C@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)c1c[nH]c2ccccc12	32873882	PELIWBFTECUJEK-HNNXBMFYSA-N	402.454	3.466	30	40	HGEB	
C#CCOc1ccccc1CN1CCN(c2ccccc2[C@H](O)c2ccccn2)CC1	72340693	HZFONLAJYKOYKK-SANMLTNESA-N	413.521	3.498	30	40	HGEB	
Cc1nn(-c2ccccc2F)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998594	SIIZSSGNYFXRKF-HXUWFJFHSA-N	405.433	3.109	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C(/C)NCCC(c2ccccc2)c2ccccc2)C1=O	101038501	GCSCUFNGHOCFPT-HEHNFIMWSA-N	403.482	3.337	30	40	HGEB	
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O	102949198	NWRFFQIGZUVNOL-JOCHJYFZSA-N	414.506	3.129	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	226662854	YRFQQLVZCFAHQD-AXDYLJQTSA-N	402.406	3.032	30	40	HGEB	
Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	408751700	BTBMIASYWBFEKH-LSHDLFTRSA-N	410.459	3.357	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OC	2503495	NODHTJLYWPXXDT-SFHVURJKSA-N	402.472	3.083	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6812676	JGIOIOWPGXDMTK-HVESIFNPSA-N	415.471	3.030	30	40	HGEB	
COc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	8879873	HLGGRVCZOPVRNO-GOSISDBHSA-N	424.473	3.001	30	40	HGEB	biogenic
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(C[C@H]2CCCO2)c1C	9365845	KZIOZUATIVQIMI-MRXNPFEDSA-N	414.535	3.121	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cccnc1SC(F)F	9727698	DWWGXYYSESYERW-UHFFFAOYSA-N	413.427	3.445	30	40	HGEB	
C#CCOc1ccc(CN2CCC3(CC2)CNC(=O)c2cc(C)ccc2O3)cc1OC	12142613	AGTIQOCZTNSRAG-UHFFFAOYSA-N	420.509	3.173	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	13568947	DCIAXFYMYBHKOX-GFCCVEGCSA-N	400.533	3.334	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C)c2)cc1	100130760	SHFIBXQYAPCSHR-QFBILLFUSA-N	404.466	3.479	30	40	HGEB	
CCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102480192	XCGBWDNMHQNQHR-MEFGMAGPSA-N	411.465	3.371	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)[C@@H]1C[C@H]31	169331452	QIKAXQVLNLCFNZ-QQYOZLGJSA-N	403.394	3.242	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1	244718701	LPJCPSTWBLIBFO-WDYSCTGBSA-N	402.406	3.032	30	40	HGEB	
C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1ccc2c(c1)OCO2	4402099	BZVQKLFKXAARIV-HYARGMPZSA-N	409.494	3.027	30	40	HGEB	
C[C@@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N	4760986	SMWOXSGVBOLIOP-OAHLLOKOSA-N	419.510	3.059	30	40	HGEB	
COc1cc(OC)c(N2C[C@H](C(=O)OCc3cccc(C#N)c3)CC2=O)cc1Cl	12796434	JURZWZYMNFAXRR-OAHLLOKOSA-N	414.845	3.325	30	40	HGEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4F)SC3)ccc2N1S(C)(=O)=O	12986116	XEGMIMQFIGRKGZ-LBPRGKRZSA-N	418.519	3.265	30	40	HGEB	
CC/N=C1\S[C@@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC	16184209	MLTSHHRQIUBSNT-OUIWWDRTSA-N	411.549	3.210	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1	19973837	YJQACAQLNHJYTC-SFHVURJKSA-N	400.500	3.287	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	32777072	DLMXZMAIZMFQHZ-MSOLQXFVSA-N	405.612	3.280	30	40	HGEB	
C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1	64985447	QZOOYHQOHZBYKP-FQEVSTJZSA-N	414.527	3.243	30	40	HGEB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@@H]3C[C@H]2C=O)cc1	106586061	CNBSFPUPNCMFJA-UGYDUONOSA-N	401.509	3.300	30	40	HGEB	
COC(=O)c1ccc(COc2ccc(/C=N/NC(=S)NC(C)C)cc2OC)cc1	3283972	SWIFINLDUJCUMX-WSDLNYQXSA-N	415.515	3.267	30	40	HGEB	
CCCOc1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c(OCCC)c1	5834073	ZDFZWHHLMBDDKT-XSFVSMFZSA-N	421.475	3.485	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1c(Cl)nc2sccn12)c1ccc(F)cc1	10991578	RHEAOLRWOJKQPG-UHFFFAOYSA-N	406.826	3.292	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1	13693421	PLDWEHPJKJLWLX-FQEVSTJZSA-N	420.444	3.350	30	40	HGEB	
CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	20827218	WPQGUHNRZGOCOH-UHFFFAOYSA-N	408.502	3.483	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)CC2)nc1	32882916	KDDUZUVPZYLAFF-LJQANCHMSA-N	414.513	3.452	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)cc2)cc1	102430043	CKSHKRADOIPSDX-WOOAAIBNSA-N	417.421	3.120	30	40	HGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102868397	WVUJSSYSGOAFAL-SELCWUDQSA-N	410.382	3.307	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	103906242	LQABIGUYVQVORN-YSJMJQSVSA-N	407.382	3.004	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc([N+](=O)[O-])c1	408742434	QXZJZKFSXGFGAU-MRGVZLDZSA-N	402.819	3.015	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	408798866	JEUGDZCPBVMKOS-QGOAFFKASA-N	422.437	3.325	30	40	HGEB	
N#Cc1ccc(CC(=O)N2CCC3(CC2)CC(=O)N(Cc2cccc(F)c2)C3)cc1	2055794318	HTQBJVLCSVZMIH-UHFFFAOYSA-N	405.473	3.281	30	40	HGEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cccc(Br)c3O)cnc12	2382887	BNMXNFVSGCGOHW-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
C=CCN(CC(=O)NCc1ccco1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	6602199	MXTZJJHAQUJNBG-UHFFFAOYSA-N	403.287	3.080	30	40	HGEB	
N#CCCN(C(=O)CSc1nnnn1-c1cccc(F)c1)c1cccc(Cl)c1	9125817	RDUVTMWHDHYMMS-UHFFFAOYSA-N	416.869	3.494	30	40	HGEB	
COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)ccc1O	9423674	NEMJCCGKXIYHGL-PDGQHHTCSA-N	422.462	3.224	30	40	HGEB	
COC(=O)C1CCN(C(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)CC1	9630639	JNLYSHNQTVLAMB-UHFFFAOYSA-N	422.510	3.171	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299023	BABMYHDKZIYDQI-JROKQLJMSA-N	420.943	3.184	30	40	HGEB	
C=CCSc1ccccc1C(=O)NCCOc1ccc(S(=O)(=O)N(C)C)cc1	224250766	QPNBUTDXVCZRDL-UHFFFAOYSA-N	420.556	3.024	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SC(C)C)s2)cc1)S(C)(=O)=O	225854819	XHTJPSIQUZOWQE-UHFFFAOYSA-N	412.562	3.243	30	40	HGEB	
COc1cc(C#N)cc(I)c1OCc1ccc(C(=O)O)cc1	408538901	RBFJELZXYJVJHA-UHFFFAOYSA-N	409.179	3.449	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	3190552	AYWYQHVEMOSEJA-NFJKTXFASA-N	424.412	3.345	30	40	HGEB	biogenic
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(C[C@@H]2CCCO2)c1C	9365844	KZIOZUATIVQIMI-INIZCTEOSA-N	414.535	3.121	30	40	HGEB	
C=CCO[C@@H](C)C(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1	78878784	WPIFUEYWIXUPGE-ZDUSSCGKSA-N	401.467	3.026	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1	85945371	AOLOOZXZYGHWGT-IBGZPJMESA-N	407.426	3.153	30	40	HGEB	
COC(=O)c1c(NC(=O)COc2csc(N)c2C#N)sc2c1CC[C@@H](C)C2	95444402	HHEULJROVRJCMK-SECBINFHSA-N	405.501	3.192	30	40	HGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(C)cc1	224699853	TVKVIRFAUYTIKG-UHFFFAOYSA-N	405.472	3.180	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCC[C@@H]2C)n1	225925159	XBFYZBYZRKZNKF-ZDUSSCGKSA-N	401.565	3.269	30	40	HGEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(F)cc1	226056449	QJQPHLVPSYNDKX-UHFFFAOYSA-N	401.463	3.030	30	40	HGEB	
Cc1ccc(-c2csc([C@H](C#N)C(=O)Nc3ccc4c(c3)C(=O)NC4=O)n2)cc1	505461316	JQJOUXGNEPTPOR-MRXNPFEDSA-N	402.435	3.248	30	40	HGEB	
COc1cc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)ccc1O	2275221	GLANHFIIKZXAAO-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	4335312	NAQBCRAHCFNUMH-KCSHYBADSA-N	407.344	3.251	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	6621794	DUHWSQDJRQJEPU-MRJHHRETSA-N	421.497	3.020	30	40	HGEB	
CSc1nnc(C)n1N/C(S)=N/C(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	33598709	YLVSCIRAFJIOMG-UHFFFAOYSA-N	418.460	3.146	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2	59415316	HZXWBBKUNZOOBZ-IRXCLELFSA-N	410.558	3.336	30	40	HGEB	biogenic
C[C@@H]1N/C(=N\C(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@@H]1C	67349822	MHZSOBYOAIFVOQ-NWDGAFQWSA-N	408.549	3.002	30	40	HGEB	
COc1cc([C@@H](NC(=O)COc2ccccc2C#N)C(F)(F)F)cc(OC)c1OC	95466240	GPBGIEKTUJROAF-LJQANCHMSA-N	424.375	3.383	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1	102877540	XIQBQOGOVBHGAJ-YDJIHCHBSA-N	411.454	3.162	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1	244718699	LPJCPSTWBLIBFO-LXJANLPBSA-N	402.406	3.032	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OC)c(Br)c2)C1=O	409125973	ALMWRNOFJFGTIY-YRNVUSSQSA-N	416.069	3.299	30	40	HGEB	
C=C(C)COCCNC(=O)N1CCOC[C@@H]1c1c(C)nn(Cc2ccccc2)c1C	508277295	FNHGVSOGBXXAII-OAQYLSRUSA-N	412.534	3.224	30	40	HGEB	
N#Cc1cc2c(nc1N1CCC[C@H](COc3ncc(Br)cn3)C1)CCC2	1776008468	GZYCFFZJJLUEEI-ZDUSSCGKSA-N	414.307	3.290	30	40	HGEB	
COc1ccc(Br)c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1	17843018	OTCKCVQYTQVLKY-UHFFFAOYSA-N	414.303	3.287	30	40	HGEB	
CCOc1ccc(NC(=O)CN2CCN(C/C(O)=N/c3cccc(F)c3)CC2)cc1	20766889	LQWQRAGLAHVVTI-UHFFFAOYSA-N	414.481	3.069	30	40	HGEB	
N#Cc1nc(COc2ccc(F)cc2)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	32123991	ULBILNDWBPZSNN-CABCVRRESA-N	406.417	3.050	30	40	HGEB	biogenic
N#CCCSc1ccccc1NC(=O)c1ccc(N2CCCS2(=O)=O)cc1	95953547	AOTWAFRKXREFQZ-UHFFFAOYSA-N	401.513	3.485	30	40	HGEB	
CCOC(=O)/C(C(=O)CSc1nnc(Cc2cccc3ccccc23)o1)=C(\C)N	100159152	FLZMKGKLLMOEEV-CPNJWEJPSA-N	411.483	3.271	30	40	HGEB	
Cc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101312093	XPCGRRAERKIAOX-QSDHIIRHSA-N	414.552	3.229	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	102726015	VVYVECJEBJVPHD-WOOAAIBNSA-N	422.872	3.444	30	40	HGEB	
CN1C(=O)/C(=C\c2ccccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409168178	LGFMFNVULDHMRE-XGHAMVSDSA-N	423.494	3.098	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(C3CC3)c2c1=O	3452161	SUULNUGGCTXLRN-TZMCWYRMSA-N	419.572	3.297	30	40	HGEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9969647	BOXVETIIUPBYJO-FQEVSTJZSA-N	418.405	3.224	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F	13728463	KYSOFQCWIUNONW-IBGZPJMESA-N	423.448	3.031	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505047	HJZGVHXVAYMZNA-GTBJWYNWSA-N	420.478	3.497	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1)c1ccccc1	32639112	DJOYZFIIMCAAMT-MYCJLDDUSA-N	424.906	3.394	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccs1	59488757	FNMJPZIUAMRTAF-QGOAFFKASA-N	406.489	3.465	30	40	HGEB	
C[C@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	97046440	XQHKQYZSGWHSIS-QGZVFWFLSA-N	416.485	3.443	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318071	HSKOZGSSGZKFSY-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
COc1ccc(OC)c(/C=N\c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1	104210968	YSVWAEOOROPDGU-XKZIYDEJSA-N	412.471	3.354	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	263612911	YRFXGQHBPBMFHW-LPRGBDFKSA-N	418.505	3.494	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC3CCCCCC3)nnc12	3301923	ITLYVCLXPDGAGP-UHFFFAOYSA-N	411.531	3.161	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	5266482	NGBAGDFDUXOZTD-ZSBAHVMLSA-N	420.600	3.297	30	40	HGEB	
O=C(O)COc1ccc(/C=C2\CC/C(=C\c3ccc(OCC(=O)O)cc3)C2=O)cc1	5944488	KOBIUQAKDBPWJW-JYFOCSDGSA-N	408.406	3.443	30	40	HGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	6783465	QTGUPLGOOLZWQQ-NHFXJNLRSA-N	412.486	3.360	30	40	HGEB	
C[C@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	9631895	PBOYCGJSNIVQSK-LJQANCHMSA-N	417.252	3.271	30	40	HGEB	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](NCc1ccccc1C(F)(F)F)C2	14745946	FCPJCIGDNBQYRD-HNNXBMFYSA-N	406.452	3.437	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1	17968239	RFWYCOJIWPBLOG-ICSRJNTNSA-N	409.438	3.158	30	40	HGEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20442918	FFMIVNLBGSMVSL-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2	23617318	YVPQPDMFAQJSKP-PFAOJVKKSA-N	415.559	3.045	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314194	PTIMZGIUDIRISO-QNWGQDPCSA-N	424.563	3.393	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102353334	ZKKLYLPCAPQSAP-SCQYRGFBSA-N	418.515	3.060	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c(C)c1	102433356	BUECKBXJORMKNO-MRJHHRETSA-N	415.449	3.416	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](C)CC)S[C@H]2CS(=O)(=O)C[C@@H]21	101317120	FEWZRKZTZGBVPO-JFPMTVCOSA-N	408.589	3.459	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303862	MCEMUTMMEUGTIR-ZJJJRPFJSA-N	407.344	3.251	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c(C)c1	102714957	FQGLXIKVZJWYLK-SELCWUDQSA-N	400.500	3.048	30	40	HGEB	
C[C@@H]1CN(C(=O)c2ccccc2F)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083717	XSPOUZQHAFORCY-IUXHBZJFSA-N	421.519	3.341	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408570019	YAYUSNMVHZDALJ-ZHUQFMPJSA-N	413.861	3.473	30	40	HGEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1	13692636	NFWOFRKOQDWQQT-NRFANRHFSA-N	422.529	3.357	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	6659012	DEMBQTKLTYBNIW-NMQZXRHPSA-N	410.536	3.398	30	40	HGEB	
CC(C)C[C@@H](C(=O)[C@@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O	4865229	STGILXJDVWHAOU-XLIONFOSSA-N	414.465	3.460	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1Cl	408871073	XPWKIHVLVLZBSW-KJAUDZCXSA-N	410.813	3.439	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)c1	32506687	KEQLYVIOOXTIBW-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	15184217	PQPANVUEOIUFLB-UHFFFAOYSA-N	422.466	3.146	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccccc1SCC(F)(F)F	40115075	ARADBRFQBMRDFM-UHFFFAOYSA-N	421.404	3.451	30	40	HGEB	
C(#CCSc1nnc(-c2ccncc2)o1)CSc1nnc(-c2ccncc2)o1	5196704	UZEPWLLOQOEKMD-UHFFFAOYSA-N	408.468	3.464	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1	5205636	NLDJFEOXFHFKQN-IOGQSSPCSA-N	424.563	3.046	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@H](S/C(=N\c3cccc(OC)c3)NC)C2=O)cc1	13151781	JCAVIWZGDHHQDH-SFHVURJKSA-N	413.499	3.366	30	40	HGEB	
CCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13512516	NMQMKBRJVFMROR-NCELDCMTSA-N	417.494	3.432	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1	20230954	KAPNIJOBWCTILO-LJQANCHMSA-N	414.889	3.489	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305801	XZONMEICYFCFCS-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218441845	QICDEYQSJTUPCK-ZIFCJYIRSA-N	407.850	3.492	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)o1	222281591	NHCBRCUYEZDDCQ-CBBIDXQUSA-N	421.409	3.395	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3)C2=O)c1	408535983	PJACLZGLICRAKP-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408733238	GWVNSBLJTOQELF-VUUXHMSQSA-N	404.425	3.308	30	40	HGEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1C	2422732	KHSLMUIRTNTWNS-DHRITJCHSA-N	412.453	3.131	30	40	HGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O	4814225	CONJCXMEXIYVTE-OAHLLOKOSA-N	405.841	3.375	30	40	HGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCC(=O)O	5445800	ZFSGCLNBYDDIPV-GHNGSUTGSA-N	415.829	3.245	30	40	HGEB	
Cc1[nH]c2ccccc2c1/C=N/NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1	5656160	UCVNSGYQRVPPPM-UDWIEESQSA-N	415.544	3.047	30	40	HGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N(C)C3CCN(C)CC3)c(C)c12	9531950	ULJBRBXYKKVNAX-UHFFFAOYSA-N	412.530	3.460	30	40	HGEB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@H](C)Oc1ccc(C#N)cc1	17958559	FLRNVGPAMOGNCD-ZDUSSCGKSA-N	416.275	3.151	30	40	HGEB	
N#Cc1c(CCCNC(=O)c2cc3cc(F)ccc3[nH]2)nn(-c2ccc(F)cc2)c1N	31118354	WDZLIRYVRABRMR-UHFFFAOYSA-N	420.423	3.448	30	40	HGEB	
CC[C@H](NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccc2c(c1)OCCO2	40156974	HUPYQPNSICXLNQ-IBGZPJMESA-N	419.485	3.189	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	70664633	YVPGZUWNVLRAKT-ZGAZGHAMSA-N	402.462	3.026	30	40	HGEB	biogenic
CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NCCCOCCCC	101451781	PBRRAKALBMNUCX-IBGZPJMESA-N	413.603	3.200	30	40	HGEB	
COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	852726	PENPNERYCSETMP-FGEXJBCWSA-N	409.441	3.445	30	40	HGEB	
O=C1COc2ccc(C(=O)/C=C/c3cc4ccccc4nc3N3CCOCC3)cc2N1	25571318	SLOKSGKTFWOEPS-FNORWQNLSA-N	415.449	3.298	30	40	HGEB	
COc1cc2c(cc1CNC(=O)Cn1c(C)c(C#N)c3ccccc31)OCCCO2	64987013	SEBXOOUCSHXIDF-UHFFFAOYSA-N	405.454	3.308	30	40	HGEB	
O=C(Nc1cccnc1)/C(=N\Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1	5813962	ATEFUUZCWXKXME-QOMWVZHYSA-N	402.410	3.142	30	40	HGEB	
C=CCn1c(CCCC)nnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	408560681	NKADWPDKQJVIDC-UHFFFAOYSA-N	418.563	3.275	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S1	408750108	XLLBEBNCQIYMOE-CXUHLZMHSA-N	413.411	3.258	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408537328	VIKMXEDLPIKOGM-AZHAFVHUSA-N	404.264	3.035	30	40	HGEB	
C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](NCc1ccccc1C(F)(F)F)C2	14745945	FCPJCIGDNBQYRD-OAHLLOKOSA-N	406.452	3.437	30	40	HGEB	
CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182987	IWTGQKGTZJVZSG-UHFFFAOYSA-N	404.470	3.247	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1	6498845	BEGVJPNETZYDGL-HXUWFJFHSA-N	410.470	3.341	30	40	HGEB	
N#Cc1cnc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)nc1N	7462069	GCPGYOSKHNZMAV-UHFFFAOYSA-N	402.439	3.469	30	40	HGEB	
COc1ccc(/C=C/C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c(OC)c1	16152144	LKJSFEIVEPQJIG-VMLCMGRWSA-N	409.461	3.265	30	40	HGEB	
COc1ccccc1NC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35292149	JQTBTJWBYSHQED-UHFFFAOYSA-N	405.414	3.077	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311874	ISWDBUYYZKHYOJ-APPTVTTBSA-N	407.344	3.395	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	218441919	QICDEYQSJTUPCK-LNLFQRSKSA-N	407.850	3.492	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N(CC)CC)C1=O	409203342	WOEFFCIZWOZFGN-WJDWOHSUSA-N	406.891	3.257	30	40	HGEB	
C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc2c(cc1Br)OCO2	2478368	HQNQUETUMBNXSS-INIZCTEOSA-N	423.263	3.267	30	40	HGEB	
O=C(C[n+]1ccccc1)OCC1(Cc2ccc(Cl)cc2)C(=O)c2ccccc2C1=O	3172049	CGMOCQISCBBKAW-UHFFFAOYSA-N	420.872	3.479	30	40	HGEB	
CC(C)N1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccccc3)c2C#N)C1	4325568	KJKOYFZYQFMJMM-UHFFFAOYSA-N	417.556	3.189	30	40	HGEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccc(C)c3)CC2)o1	12418477	ZUQPGLCTWBMDAZ-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	32609559	GEGDQLBCFSWYMU-OAHLLOKOSA-N	408.395	3.229	30	40	HGEB	
C=CCOc1ccccc1[C@H]1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C	101318929	GEGWULGTCIMPAW-SFHVURJKSA-N	421.497	3.499	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1	5323169	QOFMWFPHERWBNC-QLTQQZPISA-N	405.328	3.005	30	40	HGEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1	9055451	AGUUMVDOQLGOEW-UHFFFAOYSA-N	406.438	3.069	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccco3)o2)cc1	12421050	GYSOEYSQMRABDD-UHFFFAOYSA-N	400.460	3.449	30	40	HGEB	
Cc1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)[nH]c2c1C(=O)CC(C)(C)C2	14129572	QYKIPGLRVSGNNR-UHFFFAOYSA-N	404.514	3.308	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20149758	MSQLSDXSYMQFDX-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4ccco4)n3-c3ccccc3)nc12	42129514	PCBZEVAITYHYRB-UHFFFAOYSA-N	415.438	3.440	30	40	HGEB	
CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100710174	GXDMVUXXQWPASS-FBHCBRQISA-N	411.370	3.373	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)s1	102498533	SJKDVKDGXBUQBH-HVESIFNPSA-N	417.506	3.272	30	40	HGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c(C)n1	102743857	APJLTKOVFQAPDW-MRJHHRETSA-N	422.529	3.200	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1	102748885	UGJNEZYDWVVMAO-WOOAAIBNSA-N	405.385	3.251	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	409358849	MJSQUKPDESBMMA-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
CC(C)(CNC(=O)CCc1ccc(C#N)cc1)CNC(=O)CCc1ccc(C#N)cc1	517688128	NESZQKYUEGJNGN-UHFFFAOYSA-N	416.525	3.254	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC	1085002	QHMQGPWGYDDNIJ-KRWDZBQOSA-N	401.459	3.194	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc2c1=O	2644225	ULLJLVOKYNBING-OAHLLOKOSA-N	409.511	3.388	30	40	HGEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	15998821	PTWVTXVWTBAKCJ-YDZRNGNQSA-N	420.266	3.488	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccn1	20229954	TZEWKILKXCMMSK-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)cc1	36292762	NNXZSBYQVPBSGM-UHFFFAOYSA-N	410.543	3.268	30	40	HGEB	
CCc1c(C(=O)Cn2nc(C(=O)OC)cc2-c2ccccc2C#N)[nH]c(C)c1C(C)=O	95464690	ZSEYYTCUZWOZEO-UHFFFAOYSA-N	418.453	3.493	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)cc1	100200727	KZKKWYQBWMMMGH-ADHWOQABSA-N	416.433	3.120	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1	102744970	FTZMJUYFIYQXFW-JBCNATCCSA-N	419.481	3.160	30	40	HGEB	
COc1cc([C@H]2NC(=O)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729502	BSBXOORWQHOIFG-HXUWFJFHSA-N	411.414	3.399	30	40	HGEB	
C#CC(CC)(CC)N/C=C(/[N+](=O)[O-])S(=O)(=O)c1ccc(Br)cc1	2561490	JSYCQKQTPHMRQA-KAMYIIQDSA-N	401.282	3.080	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccn2)cc1OC	4327988	RKKTVLFNYVBHQK-IBGZPJMESA-N	417.421	3.277	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3nc(C)c(C(=O)OCC)s3)N=C2C)cc1	5025181	AMSNTLQNEHZERE-SFQUDFHCSA-N	409.467	3.446	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	13554799	GJIKXCDCHXUCEZ-HTXRYDERSA-N	422.572	3.267	30	40	HGEB	
C=CCn1cnnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@H](C)C2	14199430	VFJAJCAPUPBHLF-NSHDSACASA-N	406.533	3.168	30	40	HGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)o2)c1	19999093	QNSZLRKWVZJHRD-NRFANRHFSA-N	424.497	3.115	30	40	HGEB	
N#Cc1c(CCCNC(=O)c2ccc(C(F)(F)F)nc2)nn(-c2ccccc2)c1N	32827962	FTKQGKNCUSTXCV-UHFFFAOYSA-N	414.391	3.103	30	40	HGEB	
CC(C)([C@@H](NC(=O)c1cn(CCCC#N)nn1)c1ccc(F)c(F)c1)N1CCCC1	96011120	ULSBNKMCHZZRMW-IBGZPJMESA-N	416.476	3.206	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)cc2)cc1	100129478	WWRMUWBHFMPIIJ-RDTXWAMCSA-N	408.429	3.310	30	40	HGEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1	408735783	WUCGARLWEURTEJ-DJKKODMXSA-N	410.781	3.764	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1	409406921	RQLWCVJNPOKLHO-IDPBPBMLSA-N	417.421	3.315	30	40	HGEB	
O=[N+]([O-])[C@H](/C=N/OCc1ccccc1Br)S(=O)(=O)c1ccccc1	8857069	HFNVKQZRAVYGCH-ADFUCPMPSA-N	413.249	3.028	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](/C(O)=N/c3nc(-c4ccco4)n[nH]3)C2)s1	12923337	ZFUPVRNTOHVITO-LBPRGKRZSA-N	421.504	3.124	30	40	HGEB	
COC(=O)[C@@H](c1ccccc1Cl)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1	14303234	MTUVFFKTVQMTHR-LJQANCHMSA-N	414.849	3.156	30	40	HGEB	
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(COc2ccccc2C#N)o1	40152576	SCLCPBOIGJOAEP-UHFFFAOYSA-N	414.421	3.239	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	102716034	ZKKLYLPCAPQSAP-LNQCCUSDSA-N	418.515	3.060	30	40	HGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(C)cc3)n2)o1	223688059	HYCSBHGOIMVFMB-UHFFFAOYSA-N	410.455	3.490	30	40	HGEB	
O=C(O)c1ccc(Cl)c(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	409405081	GEDJNTAGGCXWIP-JLMKVHRTSA-N	410.813	3.439	30	40	HGEB	
CCN(CC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccc2c(c1)OCO2	2355806	DSWVTYUPQBFDCQ-MRXNPFEDSA-N	417.469	3.128	30	40	HGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c(OC)c1	5321509	DYLQMYCJYZKCQN-MCMMXHMISA-N	418.453	3.417	30	40	HGEB	
CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)c(OC)c1)C1=C(CCCC1=O)N2	6002132	DRCNIRNCXABRHY-INIZCTEOSA-N	413.499	3.464	30	40	HGEB	
CCOc1cccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c1	13119393	NWMTVWDYZIJUCY-UHFFFAOYSA-N	401.469	3.296	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	20029041	SSZPPJHOBCENFV-OYYNGEPBSA-N	415.461	3.392	30	40	HGEB	
Cc1nc(SCC(=O)Nc2ccc(CN3CCOCC3)cc2)c(C#N)c(C)c1C	21477267	VXGVKHOXFHEWCQ-UHFFFAOYSA-N	410.543	3.442	30	40	HGEB	
COCCn1c(SC[C@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(C)c1	39985693	PPJQQQMEXFLQJW-LJQANCHMSA-N	424.526	3.304	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(N3CCCC3)o2)cc1	408853733	RCYUAOJJQMESPN-WOJGMQOQSA-N	412.309	3.263	30	40	HGEB	
CCOc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N	409369534	CNFZQCZNFSJOIF-KRWDZBQOSA-N	423.860	3.365	30	40	HGEB	
CN(C)c1ncc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1	585293414	HAMSPLCASUTDJB-LJQANCHMSA-N	420.546	3.737	30	40	HGEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	5030804	RZWWGLWHPFTVQJ-BRJLIKDPSA-N	402.458	3.140	30	40	HGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(O)c3)c2c1	8024114	CMCVZCIBRNUAPT-NRFANRHFSA-N	406.438	3.409	30	40	HGEB	
C=C(C)CN(CC)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	8231827	QTANDRHGEXRZSL-UHFFFAOYSA-N	407.492	3.279	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@@H](c4nc5ccccc5[nH]4)C3)cc2C1=O	10546096	KMZJUIGEYFPJES-MRXNPFEDSA-N	414.465	3.365	30	40	HGEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NC[C@@H]4CCCO4)CC3)nc2c1	20151291	IOCQFWORHVMMRQ-IBGZPJMESA-N	423.586	3.289	30	40	HGEB	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1Br	23797028	PHQDYOJTTZRQQM-UHFFFAOYSA-N	414.303	3.287	30	40	HGEB	
O=S(=O)(/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2)C(Cl)=C1)c1ccccc1	101028607	XDZPDWFZWHSOHX-CMSFVGQCSA-N	420.899	3.339	30	40	HGEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1Cc1cccs1	101113995	SRSJGVMIICFJTE-NCELDCMTSA-N	401.451	3.444	30	40	HGEB	
CCN1CCC(=NNc2ccc(S(=O)(=O)Nc3ccccc3)cc2[N+](=O)[O-])CC1	4865478	OGHDCTKOLGRONT-UHFFFAOYSA-N	417.491	3.279	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	5489422	ISWDBUYYZKHYOJ-YOSPKHMWSA-N	407.344	3.395	30	40	HGEB	
CO[C@@]1([C@H]2COc3cc(OCc4ccccc4)ccc3C2=O)C=C2OCOC2=CC1=O	5664330	NVZWOGAFJQUTGU-MHECFPHRSA-N	420.417	3.197	30	40	HGEB	
CC1=C2[C@H]3OC(=O)[C@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O	12658134	RPDUTZMLPJVYHS-CMFCGQGCSA-N	409.526	3.454	30	40	HGEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccs1	13568011	WVHFMKBXCJUVHB-MZKGEVEHSA-N	403.500	3.314	30	40	HGEB	
COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)cc1OC	20111867	CAVYINWUJMZQPC-VBHMAFOESA-N	414.458	3.239	30	40	HGEB	biogenic
C[C@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N(CCC#N)c1ccccc1	26335633	AJQRPCSNVLYPII-KRWDZBQOSA-N	421.526	3.242	30	40	HGEB	
CCOc1ccc(/C(O)=N/S(=O)(=O)c2ccccc2Cn2ccnc2)cc1OC	95469295	VPTMGLBYRSWGHH-UHFFFAOYSA-N	415.471	3.032	30	40	HGEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C(C#N)(C#N)[C@H]1C(=O)N(c2ccccc2)N=C1C	100998456	RJGPKMSLXOTRIZ-WOJBJXKFSA-N	410.437	3.098	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1	102750703	QMRHVSINDISLJT-NHFXJNLRSA-N	420.444	3.193	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl	408800843	RJRHSYWRUUIRHB-LFIBNONCSA-N	410.813	3.027	30	40	HGEB	
CCOc1ccc(Br)cc1[C@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	409132475	ZZTMLYRJHSHPIT-OAHLLOKOSA-N	422.275	3.312	30	40	HGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	5488912	JWTGLJJBHMLMQM-WMHBUWLTSA-N	402.497	3.100	30	40	HGEB	
COc1ccc(/C=C/C(=N/c2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1	5513418	NZUSXQJRNVABQE-CWIUKYHQSA-N	400.485	3.028	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OCCC)cc2)S(C)(=O)=O)cc1	22399285	IUSRLYPKOHFHKQ-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
C=CCN1CN2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccc(OC)c(OC)c2)C1=O	36641818	DNYQZYXSQHGQSP-CVDCTZTESA-N	403.482	3.487	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301245	NINCPPZJUMRLQS-GFGLJSBJSA-N	423.604	3.180	30	40	HGEB	
CCOC(=O)c1c(N)n(CC/N=C/c2ccc(OC)cc2)c2nc3ccccc3nc12	102930558	CTNWNWKYRROZEP-AFUMVMLFSA-N	417.469	3.471	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1	104204533	BFMINWCCNKOZCS-NHFXJNLRSA-N	411.454	3.167	30	40	HGEB	
COC(=O)c1cccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)c1	409350162	TUWWEBAARSRWME-UHFFFAOYSA-N	416.437	3.178	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1	409409517	VYTAVRNBWGLTAE-CPLUKWAASA-N	417.421	3.315	30	40	HGEB	
COc1ccc([C@H]2Nc3ccccc3C(=O)N2O)cc1Cn1nc(C)c([N+](=O)[O-])c1C	650551	GFYGVIBNZGKTOU-FQEVSTJZSA-N	423.429	3.421	30	40	HGEB	
CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9328318	MVTTVSWSMLWENT-UHFFFAOYSA-N	419.510	3.383	30	40	HGEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)CCCn1ccnc1)Cc1ccccc1O2	72394476	IVGLNYHUZFKYEB-DEOSSOPVSA-N	408.546	3.495	30	40	HGEB	
Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@H]1CCCN21	102410257	LXPQBBJQZGVRJT-BWKNWUBXSA-N	422.492	3.404	30	40	HGEB	
C=CCc1cccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)c1O	253608656	SUNAQPJGTPPPKT-IPJJNNNSSA-N	406.530	3.134	30	40	HGEB	
C=CCN1Cc2sc(C(=O)NC[C@H](C)CC)nc2-c2ccccc2S1(=O)=O	306127799	GIBJAZNZRCLWPF-CYBMUJFWSA-N	405.545	3.276	30	40	HGEB	
Cc1cc(C(=O)O)ccc1/N=C/c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C	408967451	RROHSLXCIFTMHG-FSJBWODESA-N	411.483	3.499	30	40	HGEB	
N#CCc1ccc(NC(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)cc1	5313679	XFTOZCCPNXPBLT-UHFFFAOYSA-N	400.434	3.170	30	40	HGEB	
N#Cc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)c1	5942008	BYZKHPGFMKTJCK-DHZHZOJOSA-N	407.451	3.282	30	40	HGEB	
CCC(=O)N(c1nnc(SCC(=O)N(C)C2(C#N)CCCCC2)s1)C1CC1	9579182	SXRRZYOTBJMOME-UHFFFAOYSA-N	407.565	3.220	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	9845909	CUNMYQQQZHBLIU-WOJGMQOQSA-N	423.425	3.481	30	40	HGEB	
N#Cc1ccc(/C=C/C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1	9990832	MQCZKHOETLEPDM-VMPITWQZSA-N	402.450	3.464	30	40	HGEB	
N#C[C@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC12CCCCC2	14163009	VEDLYKXMXMGNKX-KRWDZBQOSA-N	419.451	3.156	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)c3cc(Br)ccc3F)CC2)cc1	25314142	HOQCPWWLSYMMTC-UHFFFAOYSA-N	402.267	3.418	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634276	JUQRIOPQBWRCAA-QMHRAZHVSA-N	400.953	3.296	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4O)CC3)c2C#N)C1	36308275	ASDZHSMKBAESRF-OAHLLOKOSA-N	410.543	3.211	30	40	HGEB	
C[C@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	64100185	JBPPQVBXCHSXPR-NWDGAFQWSA-N	406.298	3.069	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	105182554	ODGQDBFPPXURQH-GVRWEOJBSA-N	402.406	3.176	30	40	HGEB	
C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OCC)c1OCC(=O)OC	408913186	TYPVBEVGCGVLIJ-JJFYIABZSA-N	414.418	3.115	30	40	HGEB	
COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OC)c1	409301560	ARHJYARULIISKY-UHFFFAOYSA-N	402.248	3.367	30	40	HGEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1	575613767	TUIFMNJREPDNGH-OAHLLOKOSA-N	411.405	3.204	30	40	HGEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)Nc2nnnn21	1438450	NZEKHWLAMFRXCW-MRXNPFEDSA-N	409.833	3.069	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1	4312120	AFUSVKDKDPOJSA-GROYHEBESA-N	403.793	3.376	30	40	HGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C[C@@H](C)O1	4850825	JMTMILMEJLDPET-ZHALLVOQSA-N	415.497	3.167	30	40	HGEB	
COc1ccc(/C(C)=N\OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1	9341277	HJTZGCDPVZSWTG-YSMPRRRNSA-N	422.489	3.028	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1	17859125	UYHYEBJJFLUVGL-GOSISDBHSA-N	405.385	3.407	30	40	HGEB	
Cc1ccc(/C(CCC(=O)N2CCOCC2)=N\Nc2ncnc3ccccc23)cc1	24841878	DREJGQHIEHCDBA-QOMWVZHYSA-N	403.486	3.393	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507658	FEZXEEHYVPCLED-SCEFNNRXSA-N	416.952	3.140	30	40	HGEB	
COc1cc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc(OC)c1C	33021842	NADVPICIENBBSK-UHFFFAOYSA-N	419.485	3.014	30	40	HGEB	
COCCOc1ccnc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)c1	35425058	JQGOWKCQXRMQFI-FQEVSTJZSA-N	405.458	3.366	30	40	HGEB	biogenic,in-vitro
CC(C)NC(=O)N1CCC[C@@H](C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)C1	40112257	IQDWEDOGARWULV-CYBMUJFWSA-N	412.412	3.268	30	40	HGEB	
OC(COCC(F)(F)[C@H](F)C(F)(F)F)COCC(F)(F)[C@@H](F)C(F)(F)F	103537890	HKVRWQOQTIAOFF-DGUCWDHESA-N	420.190	3.452	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	244718700	LPJCPSTWBLIBFO-FKAIMOKRSA-N	402.406	3.032	30	40	HGEB	
C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)N=C2N=CNN21	408704413	NBRBDPRAUFCGCA-NRFANRHFSA-N	417.469	3.432	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(O)ccc1[N+](=O)[O-]	409291928	CHIOGJJGJKHVEG-UHFFFAOYSA-N	417.219	3.217	30	40	HGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OC(C)=O	409355376	BRBOUKLZMVAOGZ-UHFFFAOYSA-N	407.426	3.037	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O	1767212	HIRGXXPHWJUVDY-CQSZACIVSA-N	415.452	3.097	30	40	HGEB	
COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c1	4384717	AMEORNFDFSFAPY-HXUWFJFHSA-N	416.441	3.095	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cccc(OC)c2)cc1	9660431	AGHKFQGURHVMQF-VFNWGFHPSA-N	403.442	3.106	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\N=C(/NC[C@H]1CCCO1)SCCOc1ccccc1	13128605	BSNCBCGFRVZNHE-QGZVFWFLSA-N	424.526	3.280	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	15029089	YDCWJQOEBSWYGH-SFHVURJKSA-N	403.891	3.198	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	32506885	ZQQBQUCBIDYJNL-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
Cc1c(Cl)ccc2c(=O)c3c([nH]c12)CCN(CC(=O)Nc1cccc(C#N)c1)C3	49003208	RDNIOTLQEWISLN-UHFFFAOYSA-N	406.873	3.358	30	40	HGEB	
COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CCN1CCOc1cccc(C#N)c1	51532221	XZODFPCZRIINOW-FQEVSTJZSA-N	410.470	3.117	30	40	HGEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305050	JWTGLJJBHMLMQM-UELNFNFASA-N	402.497	3.100	30	40	HGEB	
CC1(C)CC(=O)C(=CN[C@@H]2CCCC[C@H]2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1	101319171	HVGFFDDLYBCJPJ-QZTJIDSGSA-N	414.546	3.161	30	40	HGEB	
CCCn1/c(=N\C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	104094496	HSDSVZHWSIYZTB-PNZHKEKESA-N	423.476	3.380	30	40	HGEB	
COc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409407148	LGNSLXAKUROSCG-LBLXLQPISA-N	409.667	3.252	30	40	HGEB	
CC(C)[C@@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827433	AXLCCDIAYJJACT-WFASDCNBSA-N	420.121	3.046	30	40	HGEB	
COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)[C@H]3C(=O)C=C(C)OC3=O)c2)cc1	3547008	GJJDSSWWESLACA-LTSKSLEPSA-N	405.406	3.176	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(O)c(OC)c1	4541048	RGDVKDOJFJVFGR-FQEVSTJZSA-N	411.454	3.242	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)/N=c2\sccn2C)c1	12878218	QNYMODQJFMGRPY-MRCUWXFGSA-N	413.524	3.209	30	40	HGEB	
O=C(c1ccccc1)N1CCN(CC#CC(O)(c2ccccc2)c2ccccc2)CC1	19874561	FMMOQPLIUVIDKK-UHFFFAOYSA-N	410.517	3.384	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(NS(C)(=O)=O)cc2Cl)s1	223530437	FZNJIADSNHHJID-UHFFFAOYSA-N	404.926	3.093	30	40	HGEB	
CC/N=C1/S/C(=C/c2ccc(OCC(=O)OCC)c(OCC)c2)C(=O)N1CC	408929763	NRTISOUUTLHNQX-UCEMORSKSA-N	406.504	3.339	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100895765	CQQXHCXCOFJFCM-RABLAQOOSA-N	415.540	3.434	30	40	HGEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1OCC	31817488	FJXGPEXBSCYULE-OAHLLOKOSA-N	419.441	3.211	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	4944977	JBNIJRAKDJNNFN-OEPMTFCVSA-N	415.461	3.392	30	40	HGEB	
C#CC(CC)(CC)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H](C)CC	32745129	VQVSSYJCCSJGAB-BEFAXECRSA-N	420.937	3.336	30	40	HGEB	
N#CCc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	8125769	YIJJWWKWWFVHLP-UHFFFAOYSA-N	411.527	3.499	30	40	HGEB	
COc1cccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	100798712	MKJSGMZFEBQWPQ-JLHYYAGUSA-N	410.455	3.095	30	40	HGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1cc(C)on1	3399635	OEOKFTUOCQJEFR-UHFFFAOYSA-N	403.439	3.209	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1OC	6196504	WEPWADUZVGBEEK-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	6621788	DUHWSQDJRQJEPU-JBCNATCCSA-N	421.497	3.020	30	40	HGEB	
C=CCN1C(=O)N(c2cccc(OC)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1	4738784	BULHDCYOGCEZNM-FQEVSTJZSA-N	423.469	3.446	30	40	HGEB	
COc1ccc(OC)c(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1	9042005	GTOXQSAWFPKZAX-UHFFFAOYSA-N	422.466	3.469	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)s1	96319214	RAFJMVQCHXOVGN-QGZVFWFLSA-N	423.498	3.020	30	40	HGEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(O)c1	1263466	SLAWNGHLZGBBLG-DHRITJCHSA-N	414.469	3.427	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1	2699861	JWLSCWOLRSQPEN-CTNGQTDRSA-N	413.495	3.377	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@@H]1c1ccccc1	20310170	NHFPDVZOGVKTTQ-NRFANRHFSA-N	424.497	3.321	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)c1ccccc1	32503651	RWYYTINOTQEEOP-SFEXGQDGSA-N	420.943	3.251	30	40	HGEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1	66088872	OVWXZOMLULBNIN-HXUWFJFHSA-N	411.454	3.406	30	40	HGEB	
N#CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	101056304	VSGZEFPUHXGSCB-YBEGLDIGSA-N	412.268	3.122	30	40	HGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	222749913	WMPCKPNZPZMSEH-UHFFFAOYSA-N	413.499	3.140	30	40	HGEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224760696	RSUYXOCMCFYCBE-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
CC(C)C[C@@]1(C(=O)C[n+]2cc(Br)cc(Br)c2)CCC(=O)O1	1834535	RRGDUODYKDTUGY-OAHLLOKOSA-N	420.121	3.190	30	40	HGEB	
CCOc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1	2733241	REMTXVODHYAEOB-VXLYETTFSA-N	415.479	3.339	30	40	HGEB	
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n([C@@H]3CCS(=O)(=O)C3)c2C)n1	5642077	JTNNXLHKPABDRW-MRXNPFEDSA-N	417.556	3.323	30	40	HGEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccccc2Cl)nnc1C1CC1	22150183	KBZKMDOFQWRCEK-UHFFFAOYSA-N	419.938	3.184	30	40	HGEB	
O=C(Nc1ncccn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	59729490	LMGGXNCMGGCCLI-UHFFFAOYSA-N	403.151	3.314	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310885	VQZYGBVZSORACW-SFEXGQDGSA-N	420.943	3.184	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102895795	FBCNINPIXZBCLE-LFVOPCPISA-N	406.394	3.324	30	40	HGEB	
CCOc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N	409369535	CNFZQCZNFSJOIF-QGZVFWFLSA-N	423.860	3.365	30	40	HGEB	
C=CC[C@@]1(CO)C[C@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@H]1O	4831331	AKACFWMKYJMPSU-NRARXNBBSA-N	420.546	3.123	30	40	HGEB	
CC(C)C[C@H](C(=O)[C@@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O	4865230	STGILXJDVWHAOU-YLJYHZDGSA-N	414.465	3.460	30	40	HGEB	
COCc1cc(C)nc(NN/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)c1C#N	5276997	VQKLOXQZEUPDEC-VCHYOVAHSA-N	410.865	3.285	30	40	HGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)n1	8186928	QRILKTSMIYBDPM-CQSZACIVSA-N	409.423	3.330	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(Cl)nc1	8209386	QYSCVENNKOIDJT-UHFFFAOYSA-N	406.895	3.238	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12	8454032	JKBQJTPECWCSMQ-YPHDTHBOSA-N	423.424	3.135	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	9242599	BANTZRXWPPODQG-GOSISDBHSA-N	410.382	3.463	30	40	HGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1	102170162	IZWMYYJGJBUKMD-JBCNATCCSA-N	423.513	3.100	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408803105	LGSPCLSXKURVHL-QGOAFFKASA-N	424.840	3.417	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1	409341892	CSUSMKASVPEFED-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
C=C[C@@H](C)ONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	1644300466	OVNILIUMZITAQX-OAHLLOKOSA-N	400.442	3.173	30	40	HGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	5516307	TUSNMUUTGKROKQ-ZYGCFWSJSA-N	416.524	3.490	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)COc3ccccc3C#N)c2C#N)C1	5752850	VGUQJXLCZJQZRO-CYBMUJFWSA-N	409.467	3.177	30	40	HGEB	
C[C@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1	6103323	JVGKPOFKODNCTH-HNNXBMFYSA-N	401.422	3.012	30	40	HGEB	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)C(C)C	6762086	QXYJQOWKIGNYOB-NPNVKNKFSA-N	411.325	3.397	30	40	HGEB	
Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3ccc(O)cc3O)nc21	8934613	KOILQLDHJUVINQ-UWVJOHFNSA-N	413.235	3.136	30	40	HGEB	
N#Cc1ccc(CS(=O)(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1	12781329	OIQHGNMYMAWXES-UHFFFAOYSA-N	407.499	3.485	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	18145701	PAOQQJUASGUSML-YOEHRIQHSA-N	414.439	3.414	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@H]2c1ccc(F)cc1	20673812	ZLZFWBYPNXAUFQ-KRWDZBQOSA-N	423.492	3.235	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)NC3CCCCCC3)[nH]c(=O)c2C#N)cc1	30587725	IAIRHEZERSVQEI-UHFFFAOYSA-N	412.515	3.248	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306529	FKTZCBMLUOHNTI-XJUSPUEMSA-N	406.573	3.254	30	40	HGEB	
COC(=O)c1ccc(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1	252623329	OONBEZYBBAUSIX-YRXZHPSBSA-N	413.411	3.321	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1	408721867	MGZQTOHXYUKYML-GCJKJVERSA-N	416.543	3.365	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(Br)cc1	408742719	XYUPXRQDOLECMT-LEBHLANCSA-N	402.273	3.216	30	40	HGEB	
C=CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409356536	HRIQSOGUXYTKAD-UHFFFAOYSA-N	400.778	3.111	30	40	HGEB	
O=C(NCCCCNc1ccccn1)C(=O)Nc1cccc(C#Cc2cccs2)c1	606121606	JGFTZWAWHABJKW-UHFFFAOYSA-N	418.522	3.490	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)c1C	1965033	YFLQTTYFJGDYIU-UHFFFAOYSA-N	404.444	3.383	30	40	HGEB	
C[C@@H](/N=C1\SCCN1C(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1	3432862	MHQUKGKJHIRCHD-MOENWIOGSA-N	407.495	3.365	30	40	HGEB	
Cc1ccc(NC(=O)COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)cc1C	11346087	CUSYTVIQVMMNNX-JXMROGBWSA-N	412.408	3.142	30	40	HGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1cccnc1	12421184	RHHDVHFKADZIMN-UHFFFAOYSA-N	409.471	3.005	30	40	HGEB	
COc1ccc([C@@H]2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1	14242700	WNBDPBNGZNVIOD-FQEVSTJZSA-N	409.486	3.177	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1F	16729459	WMRFMBMMBZSPAW-FQEVSTJZSA-N	412.461	3.364	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)[C@@H](C#N)C(=O)N3)cc1	19973912	YDSVYUKIRWISIO-IAGOWNOFSA-N	401.426	3.054	30	40	HGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)N3CCn4c3nc3ccccc34)ccc2c1=O	29375980	YJRTZMWKCKEEIJ-UHFFFAOYSA-N	403.467	3.255	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2ccc(OC)cc2)cc1	72333055	HSNXCRRDLIEOCN-BTYIYWSLSA-N	403.442	3.106	30	40	HGEB	
CN(CCOc1cccc(C#N)c1)C1CCN(CCOc2cccc(C#N)c2)CC1	95459848	SIIYICYOVUFWNM-UHFFFAOYSA-N	404.514	3.284	30	40	HGEB	
N#Cc1c(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)Oc2ccccc2)sc2c1CCCC2	408737064	LLXPRPWLPLZBOM-DYVFJYSZSA-N	411.483	3.071	30	40	HGEB	
COC(=O)c1sc(NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)c(C#N)c1C	800710	OEELJJUYHQCWHJ-UHFFFAOYSA-N	404.835	3.458	30	40	HGEB	aggregator
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2	1476211	QKGUGZOIIZVBPM-OAHLLOKOSA-N	405.834	3.169	30	40	HGEB	
CCOC(=O)c1ccc(N2C(=O)[C@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2396768	KKNKTXBMIQSTCK-IBGZPJMESA-N	411.376	3.147	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C/c2ccc(C)cc2)cc1	3420286	LXLRSFQQDZSPNH-KGENOOAVSA-N	403.504	3.015	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(F)cc4)c(-c4ccccc4)cn23)n(C)c1=O	4304059	GHUGIDUPSVLYAV-UHFFFAOYSA-N	415.428	3.131	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	7739742	AWZFGUUMPQBYAI-BTYIYWSLSA-N	416.478	3.042	30	40	HGEB	
O=C1CSC(N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)=N1	13941901	KUCPJWIYCPYDFB-DJKKODMXSA-N	418.272	3.221	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OCC)c1O	14011172	KKHPICHMMPQAPK-PTNGSMBKSA-N	410.401	3.325	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	25148627	BIAMFFWBSSSAJM-INIZCTEOSA-N	417.918	3.445	30	40	HGEB	
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305059	TUSNMUUTGKROKQ-CQOSDQHZSA-N	416.524	3.490	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102878284	GVMCAZSOAXIIDD-GROYHEBESA-N	416.817	3.316	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	222357040	LPJCPSTWBLIBFO-SHKLBEKASA-N	402.406	3.032	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O	409078675	JFOUGKQEFZFARO-WQLSENKSSA-N	411.863	3.012	30	40	HGEB	
COc1cc(/C=N/NC(N)=S)c(Br)cc1OCCc1ccccc1	2762066	QTSHMXVYSGOTHN-RGVLZGJSSA-N	408.321	3.246	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OCC	9259402	JTEOZNJPLHJOLD-ATVHPVEESA-N	424.453	3.068	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ncnn32)cc(OC)c1OC	9303892	ZFCVMCKZQPMIMN-MPBGBICISA-N	422.441	3.313	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1	13127218	YAFIUYBQXMHLKW-OAQYLSRUSA-N	423.513	3.256	30	40	HGEB	
C=CCn1c(S[C@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccncc1	14076076	FHARCQBNVYBOGU-KRWDZBQOSA-N	422.514	3.205	30	40	HGEB	
CN([C@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccccc1C#N	15524874	FDGRZADVKWLDED-GOSISDBHSA-N	400.891	3.355	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1	20647921	YCPRKXOPCHHSQC-FQEVSTJZSA-N	417.387	3.159	30	40	HGEB	
N#Cc1ccccc1N1CCCN(CC(=O)NC2CCC(C(F)(F)F)CC2)CC1	52801351	IKBLJYYQUQLCTC-UHFFFAOYSA-N	408.468	3.308	30	40	HGEB	
Cc1ccc(N/C=C/C(=O)c2nn(-c3ccc(Cl)cc3)c(=O)n(C)c2=O)cc1C	100264222	BDPKRGXWCIDLHZ-ZHACJKMWSA-N	410.861	3.010	30	40	HGEB	
CCOC(=O)/C(O)=C/C(=O)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(OC)cc1	100928992	KSPJIWSOJILAPO-MTGKDYNDSA-N	423.421	3.169	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)c1	102502045	OMTYBGVTTYHFJR-GHNGSUTGSA-N	415.829	3.245	30	40	HGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1	102528729	VBGSMGRSHDUPEQ-UYTDBDHRSA-N	422.422	3.381	30	40	HGEB	
COc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408529347	CRNZFUGZLPAUKB-ZDUSSCGKSA-N	416.231	3.059	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1Cl	408617251	CHFOBZWFRXSPRX-UHFFFAOYSA-N	424.906	3.221	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408764467	ITSVSJMRDDOBPI-CCSWUNFSSA-N	416.846	3.323	30	40	HGEB	
C=CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409362197	UBIPVMXVPSLHLZ-UHFFFAOYSA-N	400.778	3.111	30	40	HGEB	
CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nn1	1775969536	BBGLHLQLQHOEQK-UHFFFAOYSA-N	414.531	3.125	30	40	HGEB	
C=CCn1c(N)c(C(=O)NCCc2ccc(OC)cc2)c2nc3ccccc3nc21	2376448	MSEZIPYQROZMIJ-UHFFFAOYSA-N	401.470	3.334	30	40	HGEB	
COc1ccc(NC(=O)CO/N=C/c2cc(OC)c(OC)c(OC)c2)cc1Cl	2726096	SVHFAMXSXAEZHX-UFFVCSGVSA-N	408.838	3.364	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	5344962	GMYJLISUPBAUCB-WLOXRLQYSA-N	422.572	3.267	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccsc2)cc1OC	18198933	IFKOEBAISLHHGJ-BFUOFWGJSA-N	423.498	3.355	30	40	HGEB	
O/C(COc1ccc(Br)cc1)=N\c1nc(CN2CCOCC2)cs1	24715099	QVXIIEHFAUWDJO-UHFFFAOYSA-N	412.309	3.405	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505086	PWDOCSRXGNKTIO-WUPXRIJDSA-N	420.478	3.353	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)cc1C	36740903	BZRFHABJBGFLFP-QHCPKHFHSA-N	422.460	3.156	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2Cl)c(=O)c1C#N	409411911	NKCAFLPQAOUSIY-UHFFFAOYSA-N	424.682	3.229	30	40	HGEB	
C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccco2)CC1	3192251	PPRAVZNFYCRFGD-BQYQJAHWSA-O	422.427	3.239	30	40	HGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21	4673159	OGCVEGPXJAIUDE-IBGZPJMESA-N	402.244	3.148	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1	5576923	WDQTYNPGBMZAGY-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
N/C(CC(=O)NC1CCCCC1)=N/OCC(=O)NC(c1ccccc1)c1ccccc1	6047558	QVTIGYMQLZCNDK-UHFFFAOYSA-N	422.529	3.020	30	40	HGEB	
CCOc1ccccc1/N=C1\SCCN1C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	9963317	HXXQFJQNKGGHKK-LVWGJNHUSA-N	424.526	3.458	30	40	HGEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3C)CC2)o1	12418480	BWKPLBLBOTYOGF-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccs3)ccc2O1	19938493	KRIHLUTWFKNWKV-ORAYPTAESA-N	412.511	3.211	30	40	HGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)N1CCN(C(=O)[C@@H]2CCCO2)CC1	40104562	MIVMXCKGUTZFMC-FQEVSTJZSA-N	409.511	3.003	30	40	HGEB	
COc1ccc(-c2nc(SCc3cnn(-c4ccccc4)n3)[nH]c(=O)c2C#N)cc1	69568301	MIYCGDDEJTUYOU-UHFFFAOYSA-N	416.466	3.190	30	40	HGEB	
CCOC(=O)c1ccn(-c2nc(C)nc3c2cnn3-c2ccccc2)c1/N=C/N(C)C	101456088	BDLBPDRVJQLLDF-OEAKJJBVSA-N	417.473	3.313	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C	102866721	AXBZPGMXCLMLJO-YDJIHCHBSA-N	412.461	3.126	30	40	HGEB	
NC(=S)/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccccc1Cl	102979355	XOPCLDNNUHWGRY-VRHSPDTKSA-N	407.282	3.409	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(C(=O)O)c(Cl)c3)C(=O)NC2=S)cc1	408759331	CHJJZJXSPWETIC-DGKJUAPTSA-N	415.858	3.113	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409351421	SWQQGJOTIHLDKK-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
N#C[C@@H](C(=O)c1cccc(OC2CCCC2)c1)c1nc(N)nc(=Nc2ccccc2)[nH]1	520904589	LNGBRMFHHMNIEZ-IBGZPJMESA-N	414.469	3.431	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC	721503	NJINIZOEWLOVDD-AZUAARDMSA-N	405.491	3.395	30	40	HGEB	
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	902792	PXQAOWZCQDDJMW-OAQYLSRUSA-N	411.454	3.240	30	40	HGEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nncs1	4816360	LPZJNSUMMJADAV-UHFFFAOYSA-N	416.532	3.242	30	40	HGEB	
CCCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CCC)n2cnnc2S1	5223741	NIWFDFNWGDRLOV-UHFFFAOYSA-N	401.448	3.295	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1	16741352	PTHLWXCIXQUYQD-NRFANRHFSA-N	423.465	3.221	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2	18041753	BUJWUFSOSDFSRU-XOMICKMZSA-N	401.419	3.145	30	40	HGEB	
CC1(C)CC(=O)C(=CN[C@H]2CCCC[C@H]2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1	101319165	HVGFFDDLYBCJPJ-HDICACEKSA-N	414.546	3.161	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102804035	SWUCNAOHYGWPCP-NHFXJNLRSA-N	421.453	3.387	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104215926	WPTDPWMPDXYIND-MRJHHRETSA-N	417.465	3.404	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O	409081383	PUZRXUPWWOJDEI-PTNGSMBKSA-N	419.886	3.310	30	40	HGEB	
Cc1c(/N=C/c2ccc(I)o2)c(=O)n(-c2ccccc2)n1C	712186	WPAXBFIXBXZLPA-VCHYOVAHSA-N	407.211	3.433	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5181799	WUWINNPFZLNBDQ-WWTZIWLLSA-N	407.344	3.395	30	40	HGEB	
C[C@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(N)=O	8780523	RSYQLNASUQRCPB-QMMMGPOBSA-N	415.418	3.210	30	40	HGEB	
O=C(CON=C1c2ccccc2-c2ccccc21)OCc1cc(=O)n2ccsc2n1	9883567	MEHHQBJRLUFTEN-UHFFFAOYSA-N	417.446	3.249	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cccc3ncccc23)CC1	16059032	UYCTUBQXUAIQQN-UHFFFAOYSA-N	420.494	3.146	30	40	HGEB	
O=C(C[C@H]1S/C(=N/c2cccc(O)c2)NC1=O)Nc1ccc(Br)cc1	16712056	ZLMFHDUNIKBPEO-CQSZACIVSA-N	420.288	3.403	30	40	HGEB	
COc1c2c(cc3c1[C@@H](C#CCNc1ccc([N+](=O)[O-])cc1C)N(C)CC3)OCO2	20113317	UYJFJURKVQYFPB-GOSISDBHSA-N	409.442	3.285	30	40	HGEB	biogenic
CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1csc(Nc2cc(C#N)ccn2)n1	585295249	RSQHBFOAULXEEQ-MRXNPFEDSA-N	423.502	3.390	30	40	HGEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCOCC3)n2)c1	4181941	VTXQZLKXOSYALI-OEAKJJBVSA-N	419.489	3.220	30	40	HGEB	
COC1=C[C@@]2(C=CC1=O)c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1	6403827	ZXBDJAOBNBGAOO-DEOSSOPVSA-N	405.450	3.267	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cncn1-c1ccc(F)cc1	9378247	UBSPGLAWCRSBMH-UHFFFAOYSA-N	414.418	3.060	30	40	HGEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC#C)C2=O)cc1OC	13943687	DBUXZRZFIYSKOR-OQLLNIDSSA-N	406.257	3.139	30	40	HGEB	
N#Cc1cnn2c(O)cc(CSc3ccc(Br)cc3[N+](=O)[O-])nc12	72313675	DWOYWVRNIISMAF-UHFFFAOYSA-N	406.221	3.270	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	72391023	BMGYMXUIAVDSAB-OAQYLSRUSA-N	410.489	3.155	30	40	HGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222882821	XNDOFQDLEKTXKT-INIZCTEOSA-N	414.477	3.105	30	40	HGEB	
CCCNS(=O)(=O)c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1OC	222922699	XSWNITOGQTUCFN-UHFFFAOYSA-N	413.499	3.191	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(N(CC=C)S(C)(=O)=O)cc2)s1	225505051	ZVIQDJRLLKZTTP-UHFFFAOYSA-N	410.546	3.021	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1	260842859	YBLNJGRHFJGOHI-XOBRGWDASA-N	418.902	3.452	30	40	HGEB	
COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OC	408966607	PMORMKNIUKQVCT-WOJGMQOQSA-N	412.467	3.447	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O	409369323	KXWDSCLECIHPSF-LQDNNDEMSA-N	421.412	3.343	30	40	HGEB	
O=C(/C=C/c1ccccc1)Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409685	PZRTWWADTDCFJL-HMFLIDIBSA-N	412.445	3.446	30	40	HGEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccc(C)cc1	3491430	SQBVPPRNVADIEK-UHFFFAOYSA-N	422.514	3.327	30	40	HGEB	
Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1OCc1ccc(Br)cc1	4422690	HSSDDRYDLRLLLB-KEBDBYFISA-N	414.263	3.261	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	6564906	QGDCHPDEFBPURB-FQEVSTJZSA-N	408.454	3.261	30	40	HGEB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)Cn1nc(C)c(C)c(C#N)c1=O	7384867	LXGYFBNVUPVYQV-UHFFFAOYSA-N	406.486	3.359	30	40	HGEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccnn1Cc1cccc(Cl)c1	12977054	GEVFQHNSDLAIEW-UHFFFAOYSA-N	402.911	3.402	30	40	HGEB	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	33918283	FLFMCOUWCKZBIU-UQVOFXLASA-N	418.486	3.182	30	40	HGEB	
O=C1N[C@H](c2ccc(Br)cc2)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1=O	101073066	OYERJDWYFULZTN-SXWSKBOKSA-N	403.188	3.067	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303455	LOLUARRKUCXPIV-DXNFXHBHSA-N	400.953	3.296	30	40	HGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1	102804089	BOTBAQIKONVZRY-SELCWUDQSA-N	410.382	3.220	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1	102861901	GNQJTVDDIHOWMM-WOOAAIBNSA-N	406.394	3.324	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104175643	VNXBVZKXKABVLA-LFVOPCPISA-N	423.494	3.465	30	40	HGEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(SC)cc1	224985125	UKIMJLCOYYEMNH-UHFFFAOYSA-N	404.513	3.233	30	40	HGEB	
C#CCOC(=O)/C=C/c1ccc(OCc2cccnc2)c(I)c1	226332856	QQVOVBNFWCPRIR-SOFGYWHQSA-N	419.218	3.455	30	40	HGEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1	408700056	AKPFGNOQTAEUCY-UHFFFAOYSA-N	416.499	3.297	30	40	HGEB	
N#Cc1c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)sc2c1CCCC2	409158748	LMRPLXLOUYIRCF-ZVHZXABRSA-N	409.511	3.487	30	40	HGEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nncs1	4816345	BUSBPKDJZQVUMP-UHFFFAOYSA-N	416.532	3.242	30	40	HGEB	
N#Cc1ccc(Cl)cc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2	5154160	XUHPXMNFZLBQCC-UHFFFAOYSA-N	401.875	3.238	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	6160819	XMBBALBTPFAKRZ-IBGZPJMESA-N	406.394	3.480	30	40	HGEB	
CCn1c(CC(=O)Nc2ccccc2)nnc1SCC(=O)c1ccc(C#N)cc1	9615010	OPXMRVDSSHYVBZ-UHFFFAOYSA-N	405.483	3.326	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1	78549922	KUDMFVASERXNNE-FQEVSTJZSA-N	411.454	3.406	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	101313769	NSCYQMJMULWTQX-WQYFOXNASA-N	424.906	3.394	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1	102539528	KDDIVVBARMBVMD-YDJIHCHBSA-N	412.486	3.442	30	40	HGEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc(OC)c1OC	409015319	ZNCMLVZYWIWVPY-JASJWYONSA-N	405.472	3.420	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCC(N4CCCCC4)CC3)C(=O)O[C@@H]1C2	4088045	PPRQNSMKNMTHHR-NONZBCKQSA-N	416.606	3.464	30	40	HGEB	
CCCN1S/C(=N\S(=O)(=O)c2ccc(C)cc2)N(Cc2ccccc2)[S@]1=O	4701116	LWHXAFSQNDVWBL-JYWGFPHJSA-N	423.585	3.494	30	40	HGEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20442914	FFMIVNLBGSMVSL-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
N#Cc1cccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)c1	24876433	JEKWBBAAELEWHP-UHFFFAOYSA-N	402.410	3.357	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)c1ccccc1	32634095	MZRWBAODZMGGPT-SJTPKYKMSA-N	406.916	3.255	30	40	HGEB	
NC(=O)c1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1	32984121	CCHIUZSGKAXPPX-UHFFFAOYSA-N	404.447	3.435	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)s1	102856434	PAGYKZBTHHEUBX-GROYHEBESA-N	417.506	3.272	30	40	HGEB	
CC(C)=NN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575424224	TUDWOVOZOIFRFO-SFHVURJKSA-N	412.577	3.308	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCC(COc3cc(C#N)ccn3)CC2)cc1Cl	1775969967	UTVYPDCYOVDFAL-UHFFFAOYSA-N	421.906	3.095	30	40	HGEB	
N#Cc1c(N2CCN(c3cc(C(F)F)nc(C4CC4)n3)CC2)nc2sccn12	1888903790	CNUHQRDAWDRWKA-UHFFFAOYSA-N	401.446	3.199	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1	102869944	NOYODMYIXVTPMD-YDJIHCHBSA-N	410.470	3.327	30	40	HGEB	
N#Cc1ccsc1NC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccccc1	14200017	HDOIXNSEFQETOW-UHFFFAOYSA-N	411.508	3.449	30	40	HGEB	
Oc1ccc(Br)cc1/C=N/n1c(-c2[nH]nc3c2CCC3)n[nH]c1=S	5626211	NECDVUAAESMEAO-REZTVBANSA-N	405.281	3.170	30	40	HGEB	
O=C(O)COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1	409136166	TXQGCWLUEYNVAC-DHDCSXOGSA-N	416.842	3.204	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32505343	XPPUTHFBNJMULR-ZNWLFMFGSA-N	410.561	3.123	30	40	HGEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2Cl)cc1OC	3260560	WBLBTVMBFMYPJV-AWEZNQCLSA-N	410.861	3.266	30	40	HGEB	
CC1(C)CC(=O)C(=CNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)C1	3257695	FSOUABPYGJHILI-UHFFFAOYSA-N	405.501	3.198	30	40	HGEB	
COc1cc(-c2noc(CN3CCN(c4cccc(F)c4C#N)CC3)n2)ccc1C	89647095	XUNOGJSCMRCPKO-UHFFFAOYSA-N	407.449	3.387	30	40	HGEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br	3356707	ZFTWMJHRJKDXSR-CYBMUJFWSA-N	415.291	3.218	30	40	HGEB	
N#Cc1cccc(S(=O)(=O)N(c2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1	3420033	IZRRKUXAWMMSNG-UHFFFAOYSA-N	416.455	3.282	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccccc1	4192897	OTHUZLVICFOTBO-VXAPJYQHSA-N	406.916	3.255	30	40	HGEB	
C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1	8590804	MKRBWEFKMLDVDU-JOCHJYFZSA-N	423.904	3.491	30	40	HGEB	
C[C@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9983093	DRRWQUKSWKSKDL-LJQANCHMSA-N	417.252	3.271	30	40	HGEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2C)cc1	408587236	DYVSMOSTYAAEOU-JDBUDTDXSA-N	415.493	3.490	30	40	HGEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)C2CCC2)C1	19014188	HONZDQYXUCPYJQ-VWLOTQADSA-N	401.510	3.059	30	40	HGEB	
CCOC(=O)Nc1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	40120662	KGFPBYMYNDZDNW-UHFFFAOYSA-N	407.474	3.476	30	40	HGEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2sc(C)c(C)c2c1=O	5938951	HAAPAETVBPKVAL-UHFFFAOYSA-N	411.512	3.116	30	40	HGEB	
N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)sc2c(O)cc(=O)[nH]c12	4945426	WZXVAKFAYDKGOX-UHFFFAOYSA-N	405.888	3.229	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1	2702458	GTUVXLSODPIFAX-AEFFLSMTSA-N	414.483	3.380	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(-n2cccc2)cc1	35336507	WBPMUFPBYLKDSX-UHFFFAOYSA-N	408.483	3.200	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	6658796	GJIKXCDCHXUCEZ-MGVNEBLISA-N	422.572	3.267	30	40	HGEB	
CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9328356	OQOBORCSHCMDBI-UHFFFAOYSA-N	423.473	3.465	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2cccn2-c2cccc(Br)c2)C(=O)NC1=S	409008963	ATCOKPLTFZIBIQ-PTNGSMBKSA-N	416.300	3.053	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)c(Cl)c1	408908685	XUOWHRIJKQTQOD-UHFFFAOYSA-N	412.298	3.464	30	40	HGEB	
C[C@@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	40116707	SOMKVDLWFLUTEO-IBGZPJMESA-N	403.360	3.423	30	40	HGEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	12407573	FWVONBJWWRKNIY-INIZCTEOSA-N	400.435	3.317	30	40	HGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(Cl)cc3)S2)ccc1O	16739619	PRWVPFTVHWVOOV-LYUVJKPTSA-N	417.874	3.249	30	40	HGEB	
CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2	4436219	YEZBFTMYDQGBFW-GOSISDBHSA-N	416.503	3.438	30	40	HGEB	
CCSc1nc2n(n1)[C@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	4777001	KTROJOAWRUCVJR-QGZVFWFLSA-N	416.503	3.438	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	5448871	PKWQRVJHDRPRKV-SFHVURJKSA-N	402.366	3.168	30	40	HGEB	
O=C(O)c1cc(N/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)ccc1O	6144659	CAAAEKDFVFUEQL-UHFFFAOYSA-N	414.414	3.477	30	40	HGEB	
CC(C)c1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2	6719810	HVQRCXBKMTUQTI-UHFFFAOYSA-N	403.530	3.326	30	40	HGEB	
N#Cc1ccc(CN2CCCN(C(=O)CCNc3ccccc3[N+](=O)[O-])CC2)cc1	12554520	CVHWAEGFYMBCFR-UHFFFAOYSA-N	407.474	3.003	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	100301902	TTXFRXHXLOPRKT-UTUCUKSLSA-N	421.384	3.381	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	102891983	FPVOUGDCFKRZTL-MRJHHRETSA-N	408.498	3.457	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCc2ccncc2)cc1)S(=O)(=O)c1ccccc1	224471430	UFXPNVJNHBXWKM-UHFFFAOYSA-N	421.522	3.389	30	40	HGEB	
N#Cc1ccc(CN2CCC[C@H](c3ccnc4c(C(=O)N5CCCC5)cnn34)C2)cc1	306134469	NOTIEWUSKDLBAX-FQEVSTJZSA-N	414.513	3.217	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1cccc(F)c1	409066631	CCRWJCPKHUZIAT-UHFFFAOYSA-N	424.428	3.281	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2cccnc2)c1	4632424	WYIIUTQYDRSOTH-FQEVSTJZSA-N	410.470	3.484	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C2=O)cc1	5601329	DJZJDMPOLSUHAO-WJDWOHSUSA-N	406.467	3.386	30	40	HGEB	
CCCCOc1ccc(C(=O)NCC(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1	6168844	ROZPMFSZVZMWKX-MRXNPFEDSA-N	423.469	3.037	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@@H](C(=O)O)C3)c(=O)oc2c1	8764242	OCWJJNAVVAYTNH-MRXNPFEDSA-N	413.470	3.312	30	40	HGEB	biogenic
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1	8968640	XKJDMNFZVFASSM-INIZCTEOSA-N	420.234	3.159	30	40	HGEB	
Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)OCC(=O)NCCC#N)cc12	11070107	LHBDYBAOVVFZBV-UHFFFAOYSA-N	416.890	3.295	30	40	HGEB	
COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4	15961574	QZAYYUPNHSESJP-ANNUQZOISA-N	401.488	3.053	30	40	HGEB	
COc1ccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)cc1OC	20573704	TVAPYYLAYIKSAB-NDENLUEZSA-N	411.454	3.166	30	40	HGEB	
CS(=O)(=O)N1CCc2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)ccc21	23881698	UVXFAPSBTPWFNS-UHFFFAOYSA-N	417.490	3.056	30	40	HGEB	
COCCN1COc2c(cc3c(c2C)O/C(=C\c2ccc(OC)cc2OC)C3=O)C1	32501353	DXPGFZPMOIRESY-JMIUGGIZSA-N	411.454	3.427	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccn2C)n(C[C@@H]2CCCO2)c1C	35354904	OPVQKYSKTFCAFK-RXVVDRJESA-N	409.534	3.270	30	40	HGEB	
C=CCN(C(=O)Cc1csc(-c2ccccc2Cl)n1)[C@@H]1CCS(=O)(=O)C1	40158033	HNNWJILKKBOKLY-CQSZACIVSA-N	410.948	3.208	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1	85412742	UNIGKIFDNFRPDE-ACJLOTCBSA-N	413.451	3.234	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O	169690735	UXMGCSHRUMMJGB-UAIHEQBASA-N	419.275	3.085	30	40	HGEB	
COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1)c1ccccc1	1413192	JTKYWDUTPWLOTR-LAUBAEHRSA-N	411.429	3.457	30	40	HGEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2NCc2ccccc2)SC1=S	2890485	SLQFATYTGAANLY-YVLHZVERSA-N	424.551	3.399	30	40	HGEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)C(=O)NC(=O)NCC	9630754	KDLYTRHDESOIPH-GFCCVEGCSA-N	423.926	3.023	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2)CC1	15577774	VQAQIIHQLGMHPL-UHFFFAOYSA-N	403.891	3.251	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)o1	16677413	NHCBRCUYEZDDCQ-XSMWBRNHSA-N	421.409	3.395	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc(C(=O)O)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2	18195650	HFOSOWGKKAJCLD-GOSISDBHSA-N	401.422	3.428	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	32777074	DLMXZMAIZMFQHZ-ROUUACIJSA-N	405.612	3.280	30	40	HGEB	
O=C(CCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35361691	VPRXOPAKGGJZQE-UHFFFAOYSA-N	410.499	3.210	30	40	HGEB	
N#C[C@H]1COCCN1S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1	95452347	LLZFXBCXHOWNJO-INIZCTEOSA-N	407.289	3.029	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309862	RFIWFKDTEKYSMT-ABUFQMGBSA-N	400.525	3.219	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)cc1	102723181	ZWQFEMCEHIBESS-SELCWUDQSA-N	405.385	3.251	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1C	113563667	XMCAZPFKABFHHK-QGZVFWFLSA-N	417.494	3.326	30	40	HGEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)cc1	222582657	DPHBSVPZOOVUNL-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
N#Cc1ccc(-c2cccnc2)nc1SCC(=O)NCc1ccc2c(c1)OCO2	2342131	AMEVJGQYVLAKAU-UHFFFAOYSA-N	404.451	3.152	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc(CC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	5441479	HUALPAYBYKEVNO-UHFFFAOYSA-N	415.515	3.023	30	40	HGEB	
NS(=O)(=O)c1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1	5901316	LNQKKBIRXGVDJZ-FYJGNVAPSA-N	412.427	3.481	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OC)c2)cc1	16734498	MOVQTDZOBPPIHA-OAQYLSRUSA-N	423.465	3.485	30	40	HGEB	
C=CCc1cc(C(=O)N2CC[C@@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)ccc1OC	19559139	SPMSWNDYYXHFSY-GOSISDBHSA-N	416.481	3.199	30	40	HGEB	
O=S(=O)(c1cc(/N=C/c2ccccc2)ccc1N1CCCCC1)N1CCOCC1	100439362	UVAWTKDUPCGWGW-PTGBLXJZSA-N	413.543	3.448	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5249627	ZUGKMSCLLJQKQB-WFDFJMSYSA-N	407.344	3.395	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OCc1ccccc1	18196002	FATOBBKYZSIHSM-OAQYLSRUSA-N	403.442	3.283	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccs2)cc1OC	18198919	UVIQTFSHOLETCT-BUXKBTBVSA-N	423.498	3.355	30	40	HGEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)ccc1OC	20107022	VHPZIZSZDSGIIQ-UHFFFAOYSA-N	424.482	3.267	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1	102799548	IAVZGHGDOCTSOX-UKTJGKINSA-N	411.429	3.435	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408570016	YAYUSNMVHZDALJ-JDPKWCEZSA-N	413.861	3.473	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1	409213345	SMUYXSUIJQJCPX-UYRXBGFRSA-N	422.462	3.382	30	40	HGEB	
C=CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	4543767	KOAHDRRWFHVFKR-CIAFOILYSA-N	400.460	3.166	30	40	HGEB	
C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	12823438	SOWPSKACCHINCM-HNNXBMFYSA-N	404.388	3.488	30	40	HGEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccncc2)C1	19014234	INJXWUGUCYGMCH-SANMLTNESA-N	410.521	3.328	30	40	HGEB	
Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1C	44844273	CZDRNZRESKUCPJ-MDZDMXLPSA-N	400.500	3.133	30	40	HGEB	
CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1cccs1	102547202	WZYWFRDINNJCBU-AHSPQICUSA-N	421.569	3.495	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	102646943	GHAFSSMBKVSFTH-PLXCXRCESA-N	411.429	3.217	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	102869958	RMAHHBKXULHLJX-NHFXJNLRSA-N	410.470	3.329	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	408626974	YRGRIXWZLASTFZ-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
COc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc2c1	1354593	XUILJCMRUAWCMW-UHFFFAOYSA-N	407.451	3.252	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	6025084	ZQMRJVCGVGQAGK-MRJHHRETSA-N	421.497	3.020	30	40	HGEB	
COc1ccc(OC)c(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1	20112981	DYKUMLUGQABQSQ-FNORWQNLSA-N	411.454	3.325	30	40	HGEB	biogenic
CC(=O)OCC(=O)[C@H]1[C@H](C)C[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@@]21C	77292659	VLHRIOASVODQEX-WLDNQIQOSA-N	418.505	3.208	30	40	HGEB	in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1F	102754654	XALQKVCBITZMGS-SELCWUDQSA-N	418.490	3.269	30	40	HGEB	
N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCN(c2ccccc2)CC1	256045730	ASTXBVFBKXKQMA-UHFFFAOYSA-N	409.291	3.228	30	40	HGEB	
COc1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	408755745	PCDYQCHZLJWWTE-LKEIMFIWSA-N	401.875	3.423	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1	8914763	GVNMFMLIUNIOCB-MRJHHRETSA-N	408.498	3.295	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCSCc2ccccc2F)cc1)S(C)(=O)=O	10281517	ILOUWUCJVVMVNS-UHFFFAOYSA-N	422.547	3.441	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1	20230956	KAPNIJOBWCTILO-IBGZPJMESA-N	414.889	3.489	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	224897745	KBCOUBGDTQHYPN-UHFFFAOYSA-N	402.472	3.121	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1	225681426	JMIDEAYIDMPJLC-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408570018	YAYUSNMVHZDALJ-YEAIFNLESA-N	413.861	3.473	30	40	HGEB	
Cc1ccc(-c2nc(SCC(=O)NC(=O)Nc3ccccc3)nc(O)c2C#N)cc1	2181246	GDMIIOPOBAYADV-UHFFFAOYSA-N	419.466	3.470	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1	5595808	ZLEYTPTVCILWQX-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
CN1CCc2c(sc(/N=C/c3ccc(SCCO)c([N+](=O)[O-])c3)c2C#N)C1	6379385	TXXCLDTYPOYSRG-KEBDBYFISA-N	402.501	3.351	30	40	HGEB	
N#Cc1c(O)nc(SCC(=O)OCCOc2ccccc2)nc1-c1ccccc1	8844194	BQLSBROKRPSDSM-UHFFFAOYSA-N	407.451	3.435	30	40	HGEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1	10009048	JYCFQKDWDAGBQD-UHFFFAOYSA-N	404.488	3.199	30	40	HGEB	
Cc1cc(=O)c(C(=O)OCCOc2ccc(C#N)cc2)nn1-c1ccc(Cl)cc1	11015046	UJBLMMQOQWMWHC-UHFFFAOYSA-N	409.829	3.302	30	40	HGEB	
Cc1ccc(OCCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13072796	SSSBDISSXPHFTE-UHFFFAOYSA-N	415.515	3.263	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1O	18199749	BZGKWPDQGZDRPN-BBATYDOGSA-N	409.471	3.052	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C2=O)c1	18206964	SVKJXQICIMWACL-WJDWOHSUSA-N	406.467	3.386	30	40	HGEB	
CCOc1ccc(NC(=O)c2c(N/N=C\c3ccc(OC)cc3)nc(=O)[nH]c2C)cc1	31841795	KLLQFGBAWQPCIL-QRVIBDJDSA-N	421.457	3.184	30	40	HGEB	
C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(C(F)(F)F)n1	225926134	MQQQZJFNQXSMIH-UHFFFAOYSA-N	422.480	3.294	30	40	HGEB	
C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409126745	BXMIEXLHUFRUDZ-OAHLLOKOSA-N	422.264	3.470	30	40	HGEB	
N#Cc1ccccc1NC(=S)NC(=O)c1cccc(I)c1	1004670	UAIGBEOTYSSJPX-UHFFFAOYSA-N	407.236	3.290	30	40	HGEB	
COc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	1310285	GJZJDGDFHFPFMI-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
COc1cc(/C=N/NC2=NC(=O)CS2)ccc1OC(=O)c1ccccc1Cl	4893310	KASQQHHQYAHBPD-AWQFTUOYSA-N	403.847	3.121	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(F)c(F)c2)c([N+](=O)[O-])c1	4962154	KOHLIROGXAUVNE-RGVLZGJSSA-N	412.418	3.350	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	5266464	NGBAGDFDUXOZTD-ZPTLURPKSA-N	420.600	3.297	30	40	HGEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)c2ccccc21	8133265	OWVAZGNYKMQADG-DEOSSOPVSA-N	412.449	3.131	30	40	HGEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCC2	12807444	PUNWIBCADGDUJO-UHFFFAOYSA-N	401.513	3.145	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608586	RAJRYKQYNJEOMY-BMLIUANNSA-N	418.906	3.465	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	40134703	UDUBJELBCNYFJY-PYCFMQQDSA-N	421.906	3.170	30	40	HGEB	
N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@@H](c2nnc3n2CCCCC3)C1	95402853	VFABQUAMLRCZQL-CQSZACIVSA-N	419.938	3.098	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c1	100919019	JQUYPLNRLQVBDR-JLPGSUDCSA-N	424.507	3.472	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(S(C)(=O)=O)ccc21	101041583	BPUBWLLMNOGYEJ-VXPUYCOJSA-N	416.549	3.203	30	40	HGEB	
COc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409297183	SHQLJNFRKHYIRV-UHFFFAOYSA-N	415.291	3.424	30	40	HGEB	
Cc1ncc(COP(=O)(O)O)c(/C=N/c2ccccc2Br)c1O	6824902	QQBUJDAZDOQDGB-REZTVBANSA-N	401.153	3.218	30	40	HGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1	102805576	JNVGRPQNDOXPLP-GROYHEBESA-N	424.434	3.457	30	40	HGEB	
C[C@](O)(C[S@](=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	65734823	MHWPKBKCPXTKJS-YMGMXPECSA-N	414.380	3.213	30	40	HGEB	in-vitro
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)c1	32506876	DFXHQJYHIQNPIN-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503678	LPNXFNBGKYZDCZ-YKHTYXQRSA-N	400.953	3.127	30	40	HGEB	
COC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242688193	VKHBTSCVOHSGNW-IPMKNSEASA-N	405.859	3.165	30	40	HGEB	
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)cc2)cc1OC	29126748	KWLVWJPJKJMCSH-QFIPXVFZSA-N	411.885	3.410	30	40	HGEB	biogenic,in-vitro
COc1cc(/C=C/C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)ccc1OC(F)F	13017165	DXZKPUKMVDUTNX-BPJJOFIESA-N	422.409	3.494	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	113563360	QUKOATFSHYGWLS-MRXNPFEDSA-N	403.467	3.017	30	40	HGEB	
COc1c2c(cc3c1[C@H](C#CCNc1ccc([N+](=O)[O-])cc1C)N(C)CC3)OCO2	20113314	UYJFJURKVQYFPB-SFHVURJKSA-N	409.442	3.285	30	40	HGEB	biogenic
Cn1c(-c2c(N)n(Cc3ccc(F)cc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	937430	GZRSMRFJRAULFS-UHFFFAOYSA-N	422.427	3.498	30	40	HGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12	2247554	TYVQKFDBSCKBSF-VULFUBBASA-N	416.485	3.124	30	40	HGEB	
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1cc(Br)ccc1OC	4716223	CSLGSBUCAHADPX-HNNXBMFYSA-N	405.252	3.067	30	40	HGEB	
COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	6166300	LPNODYFJFWBEKO-XACIZNRCSA-N	414.410	3.269	30	40	HGEB	biogenic
CC(C)OC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	9259319	AQPGMBSYITUPLU-VXLYETTFSA-N	402.363	3.279	30	40	HGEB	
Nc1nc2n(n1)[C@@H](c1ccc(C(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18200605	DPMHHHVATBCLGI-PXAZEXFGSA-N	407.455	3.036	30	40	HGEB	
N#Cc1c(N)nc2c(c(O)nc(=O)n2Cc2ccccc2)c1-c1ccc(Cl)cc1	22607254	OLCPVNTUBDOQBX-UHFFFAOYSA-N	403.829	3.320	30	40	HGEB	
N#Cc1ccccc1N1CCCN(C(=O)c2ccc(OC[C@H]3CCCO3)cc2)CC1	46849036	ZNSHPOSFNTZHCU-JOCHJYFZSA-N	405.498	3.469	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1	102530497	YOQQRDGEUCLNRF-JBCNATCCSA-N	423.513	3.162	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@]2(C#N)C=O)cc1	218223646	CDPNNEAPGCJZSD-SQNIBIBYSA-N	404.285	3.406	30	40	HGEB	
N#CC1(c2ccc(NC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)CC1	226071971	ZUNGYVCJMXGOBM-UHFFFAOYSA-N	409.511	3.281	30	40	HGEB	
N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(Cc2ccccc2)CC1	256047546	NAUWIBLQRQGEND-UHFFFAOYSA-N	412.419	3.480	30	40	HGEB	
C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc(OC)c1OCC(=O)O	408852046	QOTSZUYTPZNFIF-HBDKKIGRSA-N	404.488	3.199	30	40	HGEB	
COc1ccc(O)c(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1	2272274	VHVIFRBPSUEPTR-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c1	5799879	WJRRYGKHFIZPOS-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	6812953	MQFPNHUAUJWYIV-FQEVSTJZSA-N	423.469	3.433	30	40	HGEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267804	LFVUXMWRWMGONN-ZDUSSCGKSA-N	404.392	3.475	30	40	HGEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)CC)CC1)c1nc(-c2ccccc2)cs1	19310344	CBELDDVQUAVEOJ-UHFFFAOYSA-N	419.572	3.391	30	40	HGEB	
CCN(CC)CCNC(=O)c1ccc(N/C=C/C(=O)c2ccc3c(c2)OCO3)cc1	44842587	IUPPKCGFMCOCAA-VAWYXSNFSA-N	409.486	3.295	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1	66088860	VYTAGPNZJNQLJB-FQEVSTJZSA-N	411.454	3.283	30	40	HGEB	
C/C(=N/CCn1nc(Br)c(Br)c1Br)N(C)C	97446463	ZCSRCFBOIALIQA-MLPAPPSSSA-N	416.943	3.151	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314198	PTIMZGIUDIRISO-LNQCCUSDSA-N	424.563	3.393	30	40	HGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	102930695	YTGAPFKRESYPEE-UYTDBDHRSA-N	422.422	3.381	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	118933234	YRFXGQHBPBMFHW-KIVHMZRPSA-N	418.505	3.494	30	40	HGEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)cc1	225922479	LSABFGPLIDAYHB-UHFFFAOYSA-N	406.479	3.227	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)c1	408615130	MHSUKUWPTIMJJQ-INIZCTEOSA-N	418.515	3.443	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	409132131	LKVJYCLGIBVHGW-GXDHUFHOSA-N	407.264	3.491	30	40	HGEB	
C=CCOC(=O)COc1cc2oc(=O)c(CCC(=O)OCC)c(C)c2cc1Cl	2337359	URMAJZBARSMLQP-UHFFFAOYSA-N	408.834	3.359	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OC	2486972	ZISSVNREKVWRSW-LJQANCHMSA-N	416.499	3.473	30	40	HGEB	
N#CC(C#N)=c1s/c(=C\c2ccccc2C(F)(F)F)c(=O)n1Cc1ccccc1	3322977	GLTPBAJEGYVLTE-ZDLGFXPLSA-N	411.408	3.004	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4cc(Cl)ccc4C)c(C)c(C)n23)n(C)c1=O	4250864	DEYQVVCQTHWGTF-UHFFFAOYSA-N	411.893	3.293	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	4312652	MKNDKSAMYPWHDD-LFVOPCPISA-N	400.425	3.338	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cc(OC)ccc1OC	6238883	FKMIITIFMDFMSH-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1F	9544580	UDXNCPTTWJWANO-UHFFFAOYSA-N	424.461	3.171	30	40	HGEB	
C=C(C)CN(CC)C(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1	12754379	XUDKAPKUHBQNJW-ZRDIBKRKSA-N	406.548	3.308	30	40	HGEB	
CN(CC(=O)N(Cc1ccco1)c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	24831034	MGQDUJPCIJQJQS-UHFFFAOYSA-N	409.467	3.005	30	40	HGEB	
Cc1ccc(S(=O)(=O)/C(C(=O)c2ccccc2)=C(\N)NC(=O)c2ccccc2)cc1	30822969	CRXOCDJSKNWFBR-QURGRASLSA-N	420.490	3.209	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506338	YVBQPCCKKGCHSH-LFCDXNAJSA-N	420.478	3.497	30	40	HGEB	
CCOC(=O)c1c(/N=C\c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CCN(C)C2	33352337	WDWARICSDFMDCS-UKWGHVSLSA-N	419.459	3.286	30	40	HGEB	
CC(=O)Nc1cc(F)c(F)cc1NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C	60347882	YTKUTTBPGDAJHT-UHFFFAOYSA-N	412.400	3.026	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1	226077627	QMTOYGYAEYMRNK-HNNXBMFYSA-N	403.891	3.251	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1Cl	408905942	BFVOAPJTWQWMKY-UHFFFAOYSA-N	412.298	3.464	30	40	HGEB	
COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc(Br)c1O	5335769	MVVRWSRRCJPUAG-DUXPYHPUSA-N	404.216	3.390	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O	5408521	UAOWNKXXQFQOGX-IBGZPJMESA-N	413.426	3.016	30	40	HGEB	biogenic,in-vitro
COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1	12637017	HQOOIMKDSHCXAF-NDENLUEZSA-N	411.410	3.151	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nnc(NC[C@@H]3CCCO3)s2)sc2c1CCC2	13163633	UFVGOGLKRKXDMD-JTQLQIEISA-N	421.573	3.282	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1ccc(F)cc1)C3=O)CN(CCN1CCOCC1)CO2	20676109	MVMXWWAVKGLIFL-CIAFOILYSA-N	424.472	3.234	30	40	HGEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCCC(=O)O)cc3)C2=O)s1	33776065	MJZPBEFJAUFLMJ-OQCDZFIHSA-N	403.485	3.372	30	40	HGEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1ccc2c(c1)CCC(=O)N2	40129820	CQMCJOAULGHOBW-UHFFFAOYSA-N	423.288	3.336	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1C	102858702	OIKXSOJVUDKSIP-JBCNATCCSA-N	415.449	3.416	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	220454337	HYQIACYYJZCZAC-CYBMUJFWSA-N	410.442	3.323	30	40	HGEB	
Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669026	UGQXLXFANRTXKN-DXIQSLLYSA-N	415.511	3.397	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCC(C(=O)OC)CC3)c(=O)oc2c1	12896990	FFZZCMYRBJWOSC-UHFFFAOYSA-N	413.470	3.010	30	40	HGEB	biogenic
Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13070664	QPLMXEWNWHOTPB-UHFFFAOYSA-N	403.529	3.196	30	40	HGEB	
C#CCOc1ccc(CN[C@@H]2CCC(=O)N[C@H]2c2cc(F)cc(F)c2)cc1OC	19550174	BIWBVTWLSWGHTK-GCJKJVERSA-N	400.425	3.095	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1	20192475	AYLAULNEYBOWAR-NRFANRHFSA-N	423.513	3.319	30	40	HGEB	
N#Cc1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)sc2c(O)cc(=O)[nH]c12	100487103	HNTWKDYFBSJSRR-UHFFFAOYSA-N	415.540	3.344	30	40	HGEB	
COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318739	LSVJOVRKUPKVMV-ZYGCFWSJSA-N	422.572	3.267	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1	102892620	ZRVBLOQLCATPIO-NHFXJNLRSA-N	410.470	3.329	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@@]23CC[C@@H](C[C@@H](n4c(C)nnc4C(C)C)C2)N3)cc1	255977718	HWVOOMZUFSPQHW-QKLQHJQFSA-N	404.536	3.207	30	40	HGEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(C(C)(C)C)cc2)cc1	408721395	QKHBCMWYNOLIAW-QRVIBDJDSA-N	416.489	3.348	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1	408760375	XOMOWQNKHCBBLX-WDYSCTGBSA-N	402.406	3.032	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1	6412883	HWESSESZYRLTLI-LJQANCHMSA-N	406.394	3.480	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	32634239	DJROYGISQSTVEW-YKHTYXQRSA-N	400.953	3.440	30	40	HGEB	
COc1ccc(CC/N=C2\NN=C(c3ccc4c(c3)CCC(=O)N4)CS2)cc1OC	32869506	UACMAYUOVVQXAF-UHFFFAOYSA-N	424.526	3.228	30	40	HGEB	
CCOc1ccccc1CN(C[C@@H](C)O)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1	78282132	PYEKUAKUSDXDLO-NCUBBLFSSA-N	424.497	3.419	30	40	HGEB	
N/C(=N/OCc1cc(Cl)c2c(c1)OCCO2)c1ccnc(N2CCCCC2)c1	95377451	FRYZTZWCFDZPAK-UHFFFAOYSA-N	402.882	3.334	30	40	HGEB	
COCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	100913112	VQLLULNJHBDDBL-IARUYYJSSA-N	416.524	3.384	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)c(C)c1	101917563	UUPJZXYNLSMDMJ-JLPGSUDCSA-N	424.507	3.472	30	40	HGEB	aggregator
C#CCOc1c(CC=C)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OC	137853243	XTAFGMSTLYHSNZ-ZHZULCJRSA-N	402.475	3.206	30	40	HGEB	
C=CCOc1ccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)cc1	224363338	WYNGJXRJMZOOFU-UHFFFAOYSA-N	416.484	3.156	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc(C(F)(F)F)c2)C1=O	408528727	BSICHSPTBLSZJY-ZDUSSCGKSA-N	405.332	3.316	30	40	HGEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	408726575	CEAUBAHPCBQBLG-LSSDNNNWSA-N	418.452	3.482	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O	408801395	STTKAWJHOVBDGI-LICLKQGHSA-N	424.840	3.335	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2cc(C(=O)O)ccc2c1=O	2663931	BIXWWPGFTBVTHI-UHFFFAOYSA-N	413.430	3.151	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1	19889660	XPOAVAUFWSNMKQ-INIZCTEOSA-N	405.483	3.263	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	32506696	YDQMCSPEDPSNQI-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
C#CCOc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408929067	GUGSRJIBHGPAQB-NGCQHBKASA-N	409.305	3.392	30	40	HGEB	
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCC(F)(F)F)cs3)n2)CC1	585292904	AZSZRVGQWRPEKA-UHFFFAOYSA-N	424.452	3.277	30	40	HGEB	
N#Cc1cnc2c(Cl)cccc2c1N1CCC[C@H](CNS(=O)(=O)C2CC2)C1	1655540088	OQHDSXJLEXGMIQ-CYBMUJFWSA-N	404.923	3.058	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	5266454	NGBAGDFDUXOZTD-DQBSXFRDSA-N	420.600	3.297	30	40	HGEB	
Cc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@@H](C)/C(O)=N/c2cccc(C#N)c2)no1	6361481	JYQMYGBGOGYFRQ-QWHCGFSZSA-N	416.459	3.135	30	40	HGEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1	6781932	JZRBIIFQWKQGSK-YDJIHCHBSA-N	412.486	3.440	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	13122139	LPJXHGNMKDIQPI-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)c3ccc(F)cc3)S2)cc1OC	16754359	KEMMYSMYIHNWME-QPHXDFOYSA-N	415.446	3.037	30	40	HGEB	
CCOC(=O)/C(=C/Nc1nc(N)c(F)cc1F)C(=O)c1cc(F)c(F)cc1F	34641797	WOQRWRDXXOZQMA-SOFGYWHQSA-N	401.291	3.101	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3c(F)cccc3F)[nH]n2)cc1	58217754	BIOSVJQRWUDHIQ-UHFFFAOYSA-N	418.425	3.072	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391013	PRRFDEFFFFSQPF-JOCHJYFZSA-N	422.525	3.024	30	40	HGEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	101021307	NAAKTBXIAPGVJR-HRLZAUDASA-N	404.422	3.264	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1Cl	102520520	MDGGYDWLCJAAPA-SELCWUDQSA-N	418.877	3.315	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1	102874803	LHSKBOMDAUCTKR-WMZGQSCCSA-N	423.465	3.305	30	40	HGEB	
COCc1cc(C)nc(NN=Cc2cc(Br)c(O)c(OC)c2)c1C#N	254592598	IBBAJZAMJVFNNY-UHFFFAOYSA-N	405.252	3.331	30	40	HGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1cccc(C(=O)O)c1	409366257	ZYVKVAQOGABFBN-UHFFFAOYSA-N	402.410	3.090	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccncc1	6908772	KWMVQLTYMMRGDL-UHFFFAOYSA-N	404.499	3.255	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1	19819321	GTQSGRYRSMDSDA-SFHVURJKSA-N	406.486	3.333	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)cc1)C2=O	20503956	UCXCNNANUKURQG-STZFKDTASA-N	413.470	3.112	30	40	HGEB	
N#Cc1c(CCCNC(=O)c2cc3ccccc3[nH]2)nn(-c2ccc(F)cc2)c1N	25162516	NLZPLDMHBVMXEE-UHFFFAOYSA-N	402.433	3.309	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	40134702	KTEVZLDIOLPWLP-PYCFMQQDSA-N	405.907	3.334	30	40	HGEB	
OC([C@H]1CCC=NN1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	73332036	YUMNEBSXOBFUME-SCSAIBSYSA-N	416.162	3.106	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O	79106688	RADDEVTUIDRCAN-KRWDZBQOSA-N	408.527	3.467	30	40	HGEB	
COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1)c1ccccc1	1413212	MLACUOPCPKGEAQ-LAUBAEHRSA-N	411.429	3.457	30	40	HGEB	
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O	6855387	KMXOCHBBGUIBEI-NRFANRHFSA-N	406.438	3.409	30	40	HGEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2cc(Br)ccc21	15018518	DVUZSWQUHIENPC-JXAWBTAJSA-N	420.179	3.058	30	40	HGEB	
O=C(O)COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1	18196330	IVDZIJNCZKDLAM-ZUOKHONESA-N	422.466	3.219	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19593185	AEIBXTRETDXQBQ-HXUWFJFHSA-N	412.555	3.467	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCC3)cnc3ccc(F)cc23)cc1	32926506	SCJMHLFHBUSOCF-UHFFFAOYSA-N	409.442	3.314	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1	102885881	NHUSNMGSSKTKRA-QZKVPLAPSA-N	423.465	3.174	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	222281281	HUZJHEBNLMMOAR-LCXRFHJISA-N	404.422	3.264	30	40	HGEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)cc(Br)c1OCC	409328342	SMCJNISDPUWKQS-APSNUPSMSA-N	403.323	3.441	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(N4CCCCC4)CC3)C(=O)O[C@@H]1C2	4088028	PPRQNSMKNMTHHR-RAEUIGNCSA-N	416.606	3.464	30	40	HGEB	
CCN(CC)c1ccc(/N=C(\C#N)C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1	4235708	LEWWYXBMZKDFDE-BIGRUVCHSA-N	402.454	3.383	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(OC)c2)[C@H]2CCS(=O)(=O)C2)cc1	6810915	NYDULTAZWFVORU-IBGZPJMESA-N	415.511	3.090	30	40	HGEB	
Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(N)=O)n24)COC(C)(C)C3)cc1	9451920	RIFULLHFEAGSFC-UHFFFAOYSA-N	422.514	3.082	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccc(OC)c2)cc1	9660433	AGHKFQGURHVMQF-QVKFZJNVSA-N	403.442	3.106	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1	13692383	FNGWSJSLDDUTDJ-FQEVSTJZSA-N	402.454	3.210	30	40	HGEB	
O=C(O)COc1ccccc1[C@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2ncnn21	18196342	WGFNJWQEANEFPZ-YUNKPMOVSA-N	422.466	3.219	30	40	HGEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@@H](c1ccco1)N1CCOCC1	40374021	WFUWCVLYCUYUJO-KRWDZBQOSA-N	409.402	3.200	30	40	HGEB	
CCN1C(=O)[C@H]([C@@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1	100298666	FFUSQXIHLGOTCL-QUJGFWOXSA-N	402.447	3.297	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(O)c(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100973474	YYXLTMOUHNJPID-QLJNEMMGSA-N	418.496	3.082	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306179	GIYIGOFMLVUBPI-LNQCCUSDSA-N	418.515	3.060	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1	102487243	HXUWKMUSCRSFJL-YDJIHCHBSA-N	401.422	3.107	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1cccc(Br)c1	408739515	CKDJTONLRQJXEL-LEBHLANCSA-N	402.273	3.216	30	40	HGEB	
COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409342505	GQMWLZPKKIZXMA-UHFFFAOYSA-N	408.639	3.409	30	40	HGEB	
CCC[C@@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827460	CCCNVBSOVRUAME-BMIGLBTASA-N	420.121	3.190	30	40	HGEB	
CN1C(=O)/C(=N\Nc2nncc(-c3ccccc3)n2)c2cc(Br)ccc21	4481869	ZVNPSXAGXVURGG-JWGURIENSA-N	409.247	3.094	30	40	HGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1	6077735	AUKOWUUKDAYXDR-MRXNPFEDSA-N	414.443	3.160	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	6813543	BNUYNRZNRNCNKN-WMLDXEAASA-N	414.439	3.414	30	40	HGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCOCC3)c3ccccc23)cc1	19901300	JMKCRYLIQIJGLY-OGECGYFKSA-N	420.509	3.239	30	40	HGEB	
O=C(CSCc1ccccc1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35539873	GIPIWROAEBQQAA-UHFFFAOYSA-N	403.529	3.029	30	40	HGEB	
CS[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716394	LMEWBKBDZPKPST-YJYMSZOUSA-N	409.891	3.004	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1	66088858	VYTAGPNZJNQLJB-HXUWFJFHSA-N	411.454	3.283	30	40	HGEB	
O=C(COc1ccc(/C=N\c2cccc(O)c2)cc1Br)N1CCOCC1	409389035	YUTKZSCHNQUPSI-MTJSOVHGSA-N	419.275	3.143	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5181756	WUWINNPFZLNBDQ-QLTQQZPISA-N	407.344	3.395	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	5445165	PPSFJQYNKZKHNU-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)o1	6813299	DDWXJCDFKKEVAG-IBOXJLQUSA-N	403.504	3.035	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8739381	NJHYMKYXGZMOLA-QGZVFWFLSA-N	410.382	3.376	30	40	HGEB	
C=CCc1ccccc1OC[C@H](O)Cn1cnc2ccc(Br)cc2c1=O	14202373	RMEQPKVFARRSSD-MRXNPFEDSA-N	415.287	3.327	30	40	HGEB	
COc1c2c(cc3c1[C@H](C#CCNc1cc([N+](=O)[O-])ccc1C)N(C)CC3)OCO2	20113339	AMKUVCVCDVYVOC-SFHVURJKSA-N	409.442	3.285	30	40	HGEB	biogenic
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225013399	RIMPIPWNJJYYNA-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1I	409068913	UOQNSVYDIMYBGG-UKTHLTGXSA-N	413.236	3.359	30	40	HGEB	
Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)=N/C(O)=C4\CNCCCO4)cc3)cc21	1560404562	CRHVDWHBCZLLHS-YTLKZFIKSA-N	418.453	3.043	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@H]2C[N+]3(Cc4ccc([N+](=O)[O-])cc4)CCC2CC3)cc1	1821011	COYZJCMJAOUPMW-STDCAVTESA-N	417.507	3.418	30	40	HGEB	
C=CCNC(=O)c1c(N)n(-c2ccc(OC)cc2OC)c2nc3ccccc3nc12	2291441	AWPTZZDPIUNHSR-UHFFFAOYSA-N	403.442	3.089	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5408902	SLWXVEDETFULDT-ADLMAVQZSA-N	417.845	3.013	30	40	HGEB	
CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)cc2)S1	5976224	VGYXTIQHBLFYNZ-IUXPMGMMSA-N	408.395	3.365	30	40	HGEB	
N#Cc1ccc(-c2ccc(/C=C3/NC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1	8306609	GVAJGYLCYLYXPC-XDHOZWIPSA-N	412.405	3.350	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O	14010796	QJTAWHIEWLCIJS-YBEGLDIGSA-N	412.829	3.449	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	36638692	RVRQIQWQWQSTBL-ATQANIKSSA-N	420.478	3.353	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@H]2c1ccc(Br)cc1	40287182	IJCXLADFOIIWBF-INIZCTEOSA-N	415.291	3.403	30	40	HGEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	100902419	YZQCVOALWZZNKN-GFGLJSBJSA-N	404.488	3.049	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NC(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224483064	YVZWDAFCZPLHRH-UHFFFAOYSA-N	402.516	3.210	30	40	HGEB	
FC(F)(F)c1nn(CN2CCCCC2)c(=S)n1N=Cc1ccc2c(c1)OCO2	245239493	JNSSHHXGOCWVHX-UHFFFAOYSA-N	413.425	3.487	30	40	HGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@H](NC(=O)c1ccccc1)C(C)C)NCC2	4090503	XLDFRTCLDGLZMG-SCFJIEIRSA-N	408.498	3.214	30	40	HGEB	biogenic
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O	4545754	NFKLJFOPFDJIRZ-VOVWPHFWSA-N	410.429	3.324	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5408905	SLWXVEDETFULDT-ZMZPIMSZSA-N	417.845	3.013	30	40	HGEB	
CCCCOc1ccc(C(=O)NCC(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1	6168833	ROZPMFSZVZMWKX-INIZCTEOSA-N	423.469	3.037	30	40	HGEB	
COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)c1ccc(C#N)cc1F	14291350	MRWYCUKIVAHICG-UHFFFAOYSA-N	408.418	3.433	30	40	HGEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21	35895461	CFAUNHRSEJYEBL-QRVBRYPASA-N	419.282	3.461	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@@H](c2nnc3ccccn23)C1	40011994	HMLFLAXSOJQAIK-MRXNPFEDSA-N	400.442	3.313	30	40	HGEB	
Cc1ccccc1C(=O)/N=c1/c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C(C)C	102480919	JYUDTLCQWZDXKS-MEFGMAGPSA-N	411.465	3.460	30	40	HGEB	
O=C1C(=O)N(CCO)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	102798694	CATLCVLHXJSYER-IBOXJLQUSA-N	420.234	3.002	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102803586	GYYKYCXXNDFLTH-GROYHEBESA-N	412.423	3.385	30	40	HGEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(I)c2)c(F)c1	409209517	CCAWQOULSBKQFJ-UHFFFAOYSA-N	424.169	3.097	30	40	HGEB	
O=C(CCC1=CCN(C(=O)c2cc(Nc3nccs3)nc3ccccc23)CC1)NO	643551064	VXOBIMIMBYPONR-UHFFFAOYSA-N	423.498	3.493	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1	3634080	VJLDNKIRYQMOOZ-IBGZPJMESA-N	419.441	3.302	30	40	HGEB	
C=CCN(CC=C)C(=O)[C@@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	4435378	HYJMDWDPLLOXCV-GOSISDBHSA-N	415.833	3.035	30	40	HGEB	
CN1C(=O)C(=Cc2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)N(C)C1=S	5569879	RQWOSVUVYFJQSC-UHFFFAOYSA-N	414.490	3.160	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(C)c([N+](=O)[O-])c2)nc1	8128716	DJGOJJDMAALCLS-XSFVSMFZSA-N	405.480	3.165	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3sc(C)c(C)c3C#N)c2C)C(=O)NC1=S	9323249	RIKHTVHODFRGEG-CXUHLZMHSA-N	424.551	3.457	30	40	HGEB	
C=CCN/C(S)=N/N=C\c1cc(Br)c(O)c(Br)c1O	12374177	KOHGSMNUTHTLTN-WCSRMQSCSA-N	409.103	3.018	30	40	HGEB	
COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1	22607005	QBWICKSWJBCROQ-GOSISDBHSA-N	406.486	3.333	30	40	HGEB	
COc1cc(/C=C\C(=O)c2sc(N3CCOCC3)nc2C)cc(OC)c1OC	33380875	XQHPOQHJVLAZKA-WAYWQWQTSA-N	404.488	3.210	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NCc1ccccc1)OCO3	35310797	VHSMWHSLDWZNJP-UHFFFAOYSA-N	419.510	3.301	30	40	HGEB	
N#CCCN(Cc1ccco1)C(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1	58171170	YQTCARDAIXTRKT-CQSZACIVSA-N	416.275	3.337	30	40	HGEB	
O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)/N=C1\CCCN1c1c(Cl)cccc1Cl	104459906	AOWOAWADGRULCO-CPHLISIOSA-N	420.296	3.470	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408566152	NGBWEHTYFCFAIB-JBYOLUDKSA-N	413.861	3.427	30	40	HGEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)c(OC)c1	408866271	GYLHWJZFDPHTJN-YDZHTSKRSA-N	407.426	3.302	30	40	HGEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCCc1ccccc1	6303957	RPVHMCRADZFXDN-UHFFFAOYSA-N	408.527	3.494	30	40	HGEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(F)cc3)nc2C#N)CC1	6719462	JJQWWSMBAKVNLZ-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](CO)CCSC)c(=O)oc2c1	12892838	ZDXQETZCQOYJPZ-INIZCTEOSA-N	419.543	3.219	30	40	HGEB	biogenic
C/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(NC(C)=O)cc1	16043832	OXODYWALLZQNRZ-SLZNNVPFSA-N	408.483	3.359	30	40	HGEB	
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc2c1	20151354	OYXNTGKDPMTGOV-UHFFFAOYSA-N	424.501	3.455	30	40	HGEB	
Cc1cccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)c1	225871502	LRBSTQQMVDZZKH-UHFFFAOYSA-N	415.497	3.354	30	40	HGEB	
CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1	1889214371	QWRRYHFLAGTOLJ-HNNXBMFYSA-N	424.448	3.262	30	40	HGEB	
COc1cc([C@H]2C[C@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1	2626634	USHPBDHXNSDZGI-AUSIDOKSSA-N	410.445	3.269	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C	2631944	HJWKBEZUSZYAEJ-UHFFFAOYSA-N	402.403	3.256	30	40	HGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c(OC)c1	5321510	DYLQMYCJYZKCQN-DMZKTXOQSA-N	418.453	3.417	30	40	HGEB	
O=C1N[C@H](c2ccc(Br)cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1O	6382889	OABDIUWQIWOZHM-CQSZACIVSA-N	403.188	3.223	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)c1c([nH]c(=O)[nH]c1=O)N2	6529614	YETKRKOCNQZDLU-LJQANCHMSA-N	415.449	3.207	30	40	HGEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	8683457	ZDDOPTSVPDOBMJ-SDNWHVSQSA-N	410.455	3.095	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC[C@H](C(=O)O)C3)c(=O)oc2c1	8764241	OCWJJNAVVAYTNH-INIZCTEOSA-N	413.470	3.312	30	40	HGEB	biogenic
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCC(O)CC1)C2	49171987	TVZFOGAPBUKDII-VXKWHMMOSA-N	407.558	3.249	30	40	HGEB	biogenic,in-vitro
CC(C)(C)OC(=O)NC(C)(C)c1noc(Cn2cc(C#N)c(=O)c3ccccc32)n1	70012128	HVYZTTXWADDHLE-UHFFFAOYSA-N	409.446	3.064	30	40	HGEB	
C=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@H]2CO)cc(OC)c1OC	96007074	ZPDILVIUFWPTFJ-QFIPXVFZSA-N	424.541	3.319	30	40	HGEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305044	JWTGLJJBHMLMQM-IMNNQKJOSA-N	402.497	3.100	30	40	HGEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3OC)c(=O)c2C#N)cc1	409204166	CKLMCRXMLKVGJN-RAXLEYEMSA-N	417.421	3.380	30	40	HGEB	
N#Cc1c(N2CCCCC2)nc(N2CCOCC2)c2c1CCN(C1CCCCC1)C2	13510304	USTWWTVTEQRMQG-UHFFFAOYSA-N	409.578	3.471	30	40	HGEB	
NC(=O)c1ccccc1N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	13724408	GOVKYINNQPQFEA-UHFFFAOYSA-N	410.886	3.279	30	40	HGEB	
Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCN(C)CC3)c3ccccc23)cc1	20533199	NAYOOOHSQIKNBS-RGPPVUSESA-N	417.553	3.454	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506395	XDLUJSXMUMNTQX-GTBJWYNWSA-N	420.478	3.353	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)NCc1ccccc1)OCO3	35310783	NJRVTUZAASGSCC-UHFFFAOYSA-N	403.442	3.137	30	40	HGEB	
COc1ccc(/C=N\OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OCc1ccccc1	97664735	GZRJFEAKIDFXOE-GUWGLJCHSA-N	412.486	3.261	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	101848796	YTLXKLVBJVXWPN-DPKQFWCASA-N	403.394	3.242	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102541453	JRIBFSJBJJJQLD-VCWDPOAFSA-N	414.439	3.257	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	102787692	KTEVZLDIOLPWLP-RELWKKBWSA-N	405.907	3.334	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102804034	SWUCNAOHYGWPCP-YDJIHCHBSA-N	421.453	3.387	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224758755	GNYSYWDDURVHJC-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
COc1cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729501	BSBXOORWQHOIFG-FQEVSTJZSA-N	411.414	3.399	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CC(=O)c3ccccc32)c([N+](=O)[O-])c1	4966157	HXPVXEQGCVXQPB-FXBPSFAMSA-N	416.459	3.028	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)ccc1O	5245917	GYRYIMONVUTSFA-LRTDBIEQSA-N	404.426	3.114	30	40	HGEB	
COc1ccc(NC(=O)Nc2nn(-c3ccc(OC)cc3)c(=O)c(C#N)c2C)cc1	5724100	YHAVYZJTBBCXCD-UHFFFAOYSA-N	405.414	3.074	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)cc2)cc1	17082847	MKDPWDQBZUDFFM-QFBILLFUSA-N	404.466	3.479	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309865	RFIWFKDTEKYSMT-XTPAXOCXSA-N	400.525	3.219	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	250465799	NGEVNSMGKYTOGQ-FERFFWFESA-N	416.433	3.120	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(C(F)(F)F)c3)C2=O)c1	408537706	WSCQFTGYBOECRC-HNNXBMFYSA-N	405.332	3.316	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1	2487303	HTDIBVVLGLSWGB-PXAZEXFGSA-N	402.472	3.082	30	40	HGEB	
C[C@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1	8538331	CTEUAVWTMUTOPL-LBPRGKRZSA-N	408.332	3.406	30	40	HGEB	
Cc1cccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)c1	58144307	AZGAFDBRODUIQW-SZXQPVLSSA-N	411.465	3.460	30	40	HGEB	
CCOC(=O)c1nnn(/N=C/c2cccc(F)c2)c1OCC(=O)c1ccc(C)cc1	1417771	IFTGWYWFAMNMIT-FSJBWODESA-N	410.405	3.046	30	40	HGEB	
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789908	SNWFVFYHGRJQCA-NRFANRHFSA-N	415.445	3.449	30	40	HGEB	
C=CCNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccccc4C)csc3c(=O)[nH]2)C1	49421416	HHZJINYGMHRLPF-OAHLLOKOSA-N	408.527	3.479	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1	5565248	XAIBWOJDXKMOIB-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1-c1ccccc1	5936950	DNFMWRMQYQBDHP-UHFFFAOYSA-N	406.471	3.032	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2C)CC1=O	16903593	LPKNPGRXEUPBHC-OALUTQOASA-N	405.498	3.287	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503676	LPNXFNBGKYZDCZ-IUTYPILCSA-N	400.953	3.127	30	40	HGEB	
N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12	2967644	KINLSCBFAVEYKE-KRWDZBQOSA-N	409.515	3.131	30	40	HGEB	
C=CCn1c(SCC(=O)NCCOc2ccccc2)nnc1-c1ccc(OC)cc1	3663494	GJBVLRHBVOEKFU-UHFFFAOYSA-N	424.526	3.427	30	40	HGEB	
C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1	4736430	SQNKKNNESSUJOQ-GFCCVEGCSA-N	416.532	3.322	30	40	HGEB	
COc1ccc(CN(C)CC(=O)Nc2cc(Cl)ccc2C#N)c(OC)c1OC	12795899	MSZUKBVLRUBVCZ-UHFFFAOYSA-N	403.866	3.308	30	40	HGEB	
C#CCOc1ccc([C@@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1	15085660	YTAKQGXHLQERNO-SFHVURJKSA-N	401.422	3.146	30	40	HGEB	
COC(=O)CC/C(=N\Nc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)OC	16189769	BHIMSEBSHWSSRE-CCZCZXOZSA-N	412.402	3.240	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	20130410	HTOFFMWLCWLMDS-OAQYLSRUSA-N	424.497	3.321	30	40	HGEB	
C=CCn1cnn(CN2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)c1=S	29581905	ZEBKMMCUXSHTHR-UHFFFAOYSA-N	412.346	3.322	30	40	HGEB	
COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)c(OC)c1	409215722	DROJEIFHNAXMRZ-UHFFFAOYSA-N	411.454	3.202	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c([N+](=O)[O-])c1	409282669	PZXQOEUMTBEOPO-UHFFFAOYSA-N	417.219	3.217	30	40	HGEB	
N#Cc1cc2c(nc1N1CC[C@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@@H]31)CCOC2	1889128724	RIQBUGDWGDHHHJ-UGSOOPFHSA-N	415.419	3.155	30	40	HGEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O	2663185	OMZVQJSWUUBMQU-ODXCJYRJSA-N	402.882	3.287	30	40	HGEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)n2nc(C(F)(F)F)cc2C)c1C#N	2781517	XXRZOIVHKGBTEA-SNVBAGLBSA-N	413.425	3.353	30	40	HGEB	
N#Cc1ccsc1NC(=O)COC(=O)Cn1c(C(F)(F)F)nc2ccccc21	6565891	UJOJTHURKHLUFV-UHFFFAOYSA-N	408.361	3.170	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	6660084	SXXIFJQOWDEYGW-MYLWSRITSA-N	422.572	3.267	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2cccc(F)c2)c(=O)n1Cc1ccccc1C#N	7466742	KCNYHRYNHDYUGP-FFOWACNVSA-N	420.509	3.193	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)s1	13691078	BNYBJPIXVQTWCF-QGZVFWFLSA-N	423.498	3.020	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	32634240	DJROYGISQSTVEW-SYWZAZHRSA-N	400.953	3.440	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309298	KZBKHOZEDHEZNV-ZYGCFWSJSA-N	400.525	3.219	30	40	HGEB	
COCC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1ccc(O)c(OC)c1	105762424	BCRQIZHTPCLITI-KNZXMQTDSA-N	401.463	3.499	30	40	HGEB	
Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCSC[C@@H]2c2nn[nH]n2)cc1	1633386590	AQSJDNCHRGVNQZ-QGZVFWFLSA-N	406.471	3.102	30	40	HGEB	
COC1=C(Nc2ccc(OC)cc2)C(=O)C(OC)=C(Nc2ccc(OC)cc2)C1=O	1615600	KXKVDCPZWGUXLJ-UHFFFAOYSA-N	410.426	3.096	30	40	HGEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/NS(=O)(=O)c1ccc(Br)cc1	3270503	VZQOYWRGSGNBGG-PCKQUGLBSA-N	410.249	3.335	30	40	HGEB	
N#Cc1ccc(N2CCN(Cc3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)nc1	14328983	OQRDLRVWVRSADJ-UHFFFAOYSA-N	414.391	3.344	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC#N)c(OC)c1	19898461	ALAOPBHZBZXNHM-FQEVSTJZSA-N	416.433	3.339	30	40	HGEB	
O=c1[nH]c2sc3c(c2c(=O)n1/N=C/c1ccc(Br)cc1)CCCC3	20100263	IYFTZUIRENJSIP-DJKKODMXSA-N	404.289	3.275	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	20445354	KCXSPPRGQFLJFE-ZLLPPBQPSA-N	420.478	3.353	30	40	HGEB	
N#Cc1c(SCC(=O)Nc2ccccc2)nc(N2CCOCC2)c2c1CCCC2	20588936	YFCXOLHVWUWAOL-UHFFFAOYSA-N	408.527	3.399	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H](C)c3ccccc3)[nH]c(=O)c2C#N)cc1	31610549	HBTVDBRQCVRDKY-AWEZNQCLSA-N	420.494	3.287	30	40	HGEB	
C[C@@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	95389944	DVDIFAZTMVADHG-ZJUUUORDSA-N	412.327	3.130	30	40	HGEB	
Cc1ccc([C@@H](C)NC(=O)Cn2cc(Br)cc(CC#N)c2=O)cc1C	95467716	AFEZSRNIAVAABF-CQSZACIVSA-N	402.292	3.171	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311382	ZRCJIBBFNRIWHA-RFJJIOGSSA-N	406.451	3.107	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875419	UDRBKOWMCIBDLR-HVESIFNPSA-N	416.817	3.052	30	40	HGEB	
CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751447	ZNFIPAZSYYSWSE-IUXPMGMMSA-N	412.187	3.439	30	40	HGEB	
Cc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312095	XPCGRRAERKIAOX-QZDOXPCSSA-N	414.552	3.229	30	40	HGEB	
Cc1cc(C)c(C#N)c(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)n1	22800030	HRDFBYCKFDLYDW-UHFFFAOYSA-N	424.448	3.100	30	40	HGEB	
COc1cc(NC(=O)c2ccc(F)cc2)c(OC)cc1/N=C(\O)CN1CCOCC1	20109286	SDKNNARJYRYALW-UHFFFAOYSA-N	417.437	3.015	30	40	HGEB	
COc1ccc(Cl)cc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	16005990	ZZSREBKLGFRNLF-UHFFFAOYSA-N	407.879	3.072	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2F)cc1	13569839	GCOPRWVVVRQHBL-GOSISDBHSA-N	405.385	3.407	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	5344960	GMYJLISUPBAUCB-MGVNEBLISA-N	422.572	3.267	30	40	HGEB	
N#CCCCOc1cccnc1NC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	97164553	TWFZPDQHRAGIOT-UHFFFAOYSA-N	410.434	3.026	30	40	HGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O	409361910	RRBMGDCGEGWJNS-UHFFFAOYSA-N	424.638	3.114	30	40	HGEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cccc1OC	408528607	GRXORHNRRFAKLY-LGMDPLHJSA-N	416.499	3.309	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505087	PWDOCSRXGNKTIO-YUUQMUSKSA-N	420.478	3.353	30	40	HGEB	
N#Cc1cc2c(nc1N1CCC(COc3cc(C4CCC4)ncn3)CC1)CCOC2	1565522461	IORFJYPFKNDFFK-UHFFFAOYSA-N	405.502	3.379	30	40	HGEB	
COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	40134663	RHSOOXSIZZSYOC-ATJXCDBQSA-N	415.515	3.079	30	40	HGEB	
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]12C	605693782	AMDXTCIYPMLUKS-FZCSVUEKSA-N	423.347	3.343	30	40	HGEB	
CC(=O)Oc1cc(OC(C)=O)cc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	16137188	RWQCFOQKSUDIAQ-VXLYETTFSA-N	416.346	3.190	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	9763856	HVJOXZCDPKOBRJ-ZDUSSCGKSA-N	414.424	3.291	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(Cl)ccc21	100875237	FYDQKUFVGBYLEA-LNVKXUELSA-N	423.881	3.384	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@@H]1c1ccccc1	1817071	SXJJXHULBPVBNE-BLMOFCDVSA-N	422.531	3.026	30	40	HGEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl	2306083	FWYNRUXETZNBRO-MRXNPFEDSA-N	405.878	3.457	30	40	HGEB	
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1	2422325	PBLILUKPLMWFEG-YDZHTSKRSA-N	417.450	3.475	30	40	HGEB	
N#Cc1c(NC(=O)COC(=O)Cn2cnc3ccccc32)sc2c1CCCCC2	5658614	QCNGKULJLILPKX-UHFFFAOYSA-N	408.483	3.420	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1	6238971	TYPGJFWXAUEBEH-GOSISDBHSA-N	417.845	3.279	30	40	HGEB	
C#CCOc1ccccc1CN1CCC(c2nc(C)c(C)c(N3CCOCC3)n2)CC1	19555316	WYQIEJWVCOHKOA-UHFFFAOYSA-N	420.557	3.322	30	40	HGEB	
COC(=O)c1ccc(/C=C2\CN(C)C/C(=C\c3ccc(C(=O)OC)cc3)C2=O)cc1	20518415	UWYIZEGQHHCLKX-ZIOPAAQOSA-N	405.450	3.241	30	40	HGEB	
Cc1ccc(NS(C)(=O)=O)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	25092168	ZCWFRZVMIWPWCV-UHFFFAOYSA-N	410.417	3.167	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl)c1ccccc1	32503654	RWYYTINOTQEEOP-OOADYSHXSA-N	420.943	3.251	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	95201978	UJHYDQYGTUQPFH-SFHVURJKSA-N	400.431	3.468	30	40	HGEB	
COc1ccc([C@@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(Br)cc2)cc1OC	102803055	XVCUPLSEKKNKKH-UYTDBDHRSA-N	418.243	3.176	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1	102874797	LHSKBOMDAUCTKR-ZTIZWFJRSA-N	423.465	3.305	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	169305509	YTLXKLVBJVXWPN-BREDSJTQSA-N	403.394	3.242	30	40	HGEB	
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(I)c1O	408977081	CUCNNCTZZWAVTI-UHFFFAOYSA-N	421.238	3.400	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F	4454176	NJFQXSBWEXDVBI-LLSQANQASA-N	415.461	3.390	30	40	HGEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	5423625	DHLIYCNHSDBXSN-UHFFFAOYSA-N	414.443	3.330	30	40	HGEB	
C/C(Cl)=C/Cn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	6013696	LNZYYIGCTRTTPX-FFVKVWOBSA-N	421.288	3.055	30	40	HGEB	biogenic,in-vitro
O=C1CCCC2=C1[C@H](c1ccccc1)n1c(s/c(=C/c3cccc(F)c3)c1=O)=N2	13139674	VJEORZVLQFOBMC-YMFQVDJJSA-N	404.466	3.107	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	32506883	ZQQBQUCBIDYJNL-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
COc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1	35313914	ABJNGYQFHVQOBF-UHFFFAOYSA-N	410.499	3.204	30	40	HGEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[nH]c(=O)c32)cc1	40389019	UBHMHEFUOIDRGN-PBHICJAKSA-N	421.501	3.246	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)c1	102502037	OMTYBGVTTYHFJR-SELCWUDQSA-N	415.829	3.245	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccnc1	102507923	GISBSUOYPSQPFI-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3	4359346	NEJWKWMEMVAPJO-UHFFFAOYSA-N	408.483	3.148	30	40	HGEB	
COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)ccc1OCC(N)=O	7946915	MVTMWZCSILEUPD-VJFFFQIWSA-N	415.449	3.265	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1OC	13127725	VSGYDMXYSHSMSU-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
C/C(=N\Nc1nc(C)cc(=O)[nH]1)c1ccc(Br)cc1Br	15481628	ILQFIFCMEPRXGS-QGMBQPNBSA-N	400.074	3.439	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1	17180762	ZSWQMZBDHXJZPO-OAQYLSRUSA-N	424.497	3.152	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	101084299	HDUZTSGWMQHIQQ-SQIUZMLKSA-N	416.433	3.264	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101308949	DIEVDRJKWDQZIQ-CQOSDQHZSA-N	416.524	3.001	30	40	HGEB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1C	102787635	JUQLKBHTCXPXAD-ATJXCDBQSA-N	415.515	3.134	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OC)c1O	409221550	RVQQGLIQDHINFT-LFIBNONCSA-N	408.479	3.269	30	40	HGEB	
CCCCCn1c(SCC#N)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O	4035641	RRDNWMGCGVUOSV-MRXNPFEDSA-N	414.531	3.111	30	40	HGEB	
Cc1ccc(/C=N/N2C(=O)CS/C2=N\c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	4567622	IFEFYOINQLMXCX-KRLZMICPSA-N	419.510	3.390	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	6222290	CWQOSUHKFATQNP-ZQFKLAOWSA-N	404.425	3.308	30	40	HGEB	
COc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	8879872	HLGGRVCZOPVRNO-SFHVURJKSA-N	424.473	3.001	30	40	HGEB	biogenic
COc1ccc(-c2csc(C3=C(N)N(CCCOC(C)C)CC3=O)n2)cc1OC	18179687	UKALZXCPRIGXBP-UHFFFAOYSA-N	417.531	3.154	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1cccnc1N1CCCC1)c1cccc(Cl)c1	36735153	VMDHSXKCABJQCH-UHFFFAOYSA-N	412.877	3.439	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313946	UISHXNVLDBBONJ-DBOZTHHTSA-N	404.916	3.127	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C	103887091	QBKMOBGMYGHQEA-JBCNATCCSA-N	424.497	3.083	30	40	HGEB	
CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(/C#N)c1nc2ccccc2n1C	105837532	MNASMOHEDQJXQM-XYYFMYJZSA-N	420.925	3.021	30	40	HGEB	
O=C(COc1ccc(/C=N/c2cccc(Br)c2)cc1)N1CCOCC1	409241654	LCPKWGMILVFEDU-FYJGNVAPSA-N	403.276	3.437	30	40	HGEB	
C[C@H](/N=C1\SCCN1C(=O)CCN1C(=O)c2ccccc2C1=O)c1ccccc1	3432856	MHQUKGKJHIRCHD-QTUOYIBBSA-N	407.495	3.365	30	40	HGEB	
Cc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(N(C)C)cc3)S2)cc1	4561739	GPSSMJNMBRJZDX-ZFJBLLOBSA-N	409.515	3.011	30	40	HGEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1	9089569	ANJFFSKLBDSSIB-GOSISDBHSA-N	405.366	3.361	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1	12421001	OVRGXZJYRPUCJI-UHFFFAOYSA-N	400.435	3.215	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	17112737	MPNUFQPWRCQRCK-FQEVSTJZSA-N	409.486	3.009	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)cc1OCc1ccccc1	18196004	FATOBBKYZSIHSM-NRFANRHFSA-N	403.442	3.283	30	40	HGEB	
CCOc1ccc2nc(NCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1	35290944	DUSHJOKFRBWXJA-UHFFFAOYSA-N	414.462	3.035	30	40	HGEB	
COc1cccc(Nc2nnc(SCc3cc(O)n4ncc(C#N)c4n3)s2)c1	40114157	OMRPMMDZZKRUSM-UHFFFAOYSA-N	411.472	3.203	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCCC1	40266902	ILWDWMBLOVKQLM-UHFFFAOYSA-N	416.459	3.494	30	40	HGEB	
COc1cccc2c1[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359059	NZINRPXRNRXHCI-HOFKKMOUSA-N	410.436	3.078	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	102720203	XDICYHPDMDBYTE-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C([C@@H]3NCCc4ccccc43)=C(O)[C@@H]2n2cncn2)cc1	106347323	DSUPBOWGYAQECD-UEVCKROQSA-N	416.481	3.284	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1	224372711	BRCLHSNENKFVII-UHFFFAOYSA-N	407.495	3.393	30	40	HGEB	
N#Cc1ccc(CC(=O)N2CCCn3ncc(C(=O)Nc4cccc(F)c4)c3C2)cc1	1565556725	SCZUHGGDKWGEQN-UHFFFAOYSA-N	417.444	3.121	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	4229255	ZODBUEYXUFSRTI-UAOJZALGSA-N	408.520	3.268	30	40	HGEB	
N/C(Cn1c(C(F)(F)F)nc2ccccc21)=N\OC(=O)c1cccc([N+](=O)[O-])c1	13640633	BYISVGAAZMSPHZ-UHFFFAOYSA-N	407.308	3.093	30	40	HGEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1	58144305	JXBGJCAJFXDLAM-SZXQPVLSSA-N	411.465	3.460	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)cc1	100200734	KZKKWYQBWMMMGH-WLNQXBNISA-N	416.433	3.120	30	40	HGEB	
O=C1CS/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1c1ccccc1	100972905	OPLSRGPYMDVDIP-BMRADRMJSA-N	411.302	3.274	30	40	HGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)cc1	102805580	JNVGRPQNDOXPLP-HVESIFNPSA-N	424.434	3.457	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C	102873925	NBFHTNCTGSMPAT-JBCNATCCSA-N	415.449	3.416	30	40	HGEB	
N#Cc1ccc(COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)cc1	3283816	AYSBDSDCGAWSTL-UHFFFAOYSA-N	406.463	3.394	30	40	HGEB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	7842247	PIMMHFWKFGNOPD-UHFFFAOYSA-N	415.515	3.263	30	40	HGEB	
COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@H]1C(F)(F)F	13005876	SZDJPNKOPCTJIN-KRWDZBQOSA-N	419.359	3.252	30	40	HGEB	
CCN1CCC[C@@H]1CN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	13687180	VNLZJOYFADEAJJ-OAHLLOKOSA-N	402.951	3.460	30	40	HGEB	
CC1=C(Br)C(=O)C(Br)=C/C1=N\S(=O)(=O)c1ccccc1	15357179	VQUPSVRDDFUDMF-LFIBNONCSA-N	419.094	3.347	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1	17249322	XCBBYZAQGMIJOD-FQEVSTJZSA-N	410.470	3.485	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c([nH]n(-c3ccccc3)c1=O)N2	18195652	HFOSOWGKKAJCLD-SFHVURJKSA-N	401.422	3.428	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314521	BFGVLEXRZHPPRL-INGRWJPNSA-N	407.344	3.251	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	245227074	YRFQQLVZCFAHQD-WUGYKTLSSA-N	402.406	3.032	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)c1	408615131	MHSUKUWPTIMJJQ-MRXNPFEDSA-N	418.515	3.443	30	40	HGEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(=O)O	409043981	AIRRFWWNFQWWNJ-UHFFFAOYSA-N	411.454	3.250	30	40	HGEB	
CN(C)/C(=N\c1ccc(I)cc1)P(=O)(N(C)C)N(C)C	5341961	VBJXOLVHNAAWOX-FYWRMAATSA-N	408.224	3.157	30	40	HGEB	
C/C(=N\Nc1ccc(C(=O)O)cc1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	6051969	ZUPDYIPPXNCFBE-HYARGMPZSA-N	413.455	3.292	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)c1c([nH]c(=O)[nH]c1=O)N2	6529609	YETKRKOCNQZDLU-IBGZPJMESA-N	415.449	3.207	30	40	HGEB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1	6649633	HBNPUDYVWGHENT-UHFFFAOYSA-N	414.878	3.317	30	40	HGEB	
COc1cc(/C=N/n2c([C@H]3COc4ccccc4O3)n[nH]c2=S)cc(OC)c1O	8486936	BEUQNZJYTDALOZ-UGNSCYDZSA-N	414.443	3.058	30	40	HGEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(C[C@H]2CCCO2)CO1	13691978	BQLLHLAEBMJMAO-ICFKLBPISA-N	407.422	3.362	30	40	HGEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1	32899022	MXJKXKSXCYUGNY-RTBURBONSA-N	410.539	3.135	30	40	HGEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(Cl)ccc21	100874285	UTUOCHSVZBTOPT-XDOYNYLZSA-N	411.870	3.266	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316987	QMCXKYIFZJEDHJ-JTDSAVPOSA-N	408.589	3.459	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(C(F)(F)F)cc1	220043414	CPUYAPNVWCGQLZ-UHFFFAOYSA-N	411.405	3.176	30	40	HGEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c1C	408586029	AQGISVXTJWTLLD-YYNPHIFNSA-N	418.453	3.452	30	40	HGEB	
C[C@H](CNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccncc1	610526275	LVZTZCVSIHERBG-OAHLLOKOSA-N	405.458	3.338	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5307181	PTIMZGIUDIRISO-BZHIBMDNSA-N	424.563	3.393	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	5690714	XKACYNJHTFMNRF-FZKQIMNGSA-N	415.467	3.220	30	40	HGEB	
CCN(CC)C(=O)c1sc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(C#N)c1C	6046285	VBEBUQKTOJGRAD-UHFFFAOYSA-N	400.460	3.500	30	40	HGEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(C[C@@H]2CCCO2)CO1	13691977	BQLLHLAEBMJMAO-HBYKXQRASA-N	407.422	3.362	30	40	HGEB	
CN1/C(=C\C(=O)CSc2nnc(-c3cccnc3)n2N)C(C)(C)c2ccccc21	17835541	AWNKZZZTSTWXRF-WQRHYEAKSA-N	406.515	3.027	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccccc1C(=O)O)c1c([nH]n(-c3ccccc3)c1=O)N2	18195648	VECGPLMZOPYZOB-SFHVURJKSA-N	401.422	3.428	30	40	HGEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NC[C@H]4CCCO4)CC3)nc2c1	20151293	IOCQFWORHVMMRQ-LJQANCHMSA-N	423.586	3.289	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(NCc3ccco3)o2)cc1S(=O)(=O)N1CCCC1	40267985	ZLOQOKOCWFXXOY-UHFFFAOYSA-N	402.432	3.104	30	40	HGEB	
COc1cccc(CN2CCC[C@@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	72352771	ZUYFWTUJWDIYOK-QGZVFWFLSA-N	409.486	3.430	30	40	HGEB	
C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408893621	BHFCPZALBAPEMJ-CYVLTUHYSA-N	404.422	3.154	30	40	HGEB	
Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)=N/C(O)=C4/CNCCCO4)cc3)cc21	1560404561	CRHVDWHBCZLLHS-OYDMBLPESA-N	418.453	3.043	30	40	HGEB	
C=CCN1C(=O)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O	1018531	SPYBAFVYKXUAMA-XFFZJAGNSA-N	417.224	3.228	30	40	HGEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)c(O)c(OC)c2)c1C#N	4180545	IBBAJZAMJVFNNY-DNTJNYDQSA-N	405.252	3.331	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC#N)n2CC(C)C)c1	5362501	PAPAOBODRLAILT-UHFFFAOYSA-N	407.565	3.247	30	40	HGEB	
N#Cc1ccc(OCC(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc1	6147115	VGKOUKTXYCPKHI-UHFFFAOYSA-N	413.480	3.438	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	32504573	QGFZJVLQHBYHHW-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
N#Cc1cccc(Cn2cnc3c(cnn3-c3ccc(Br)cc3)c2=O)c1	67257931	JBVXNKGZYOFYJR-UHFFFAOYSA-N	406.243	3.265	30	40	HGEB	
O=C(O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1	83329005	YLXRXBASOYSAAM-XOMICKMZSA-N	402.403	3.161	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229503	ZSRAFIGGUAYBRO-JPENUZCTSA-N	410.605	3.242	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1	252516063	PUPLKRKVLGDDLW-DBXWQHBBSA-N	419.474	3.228	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1	2664403	AKDVXQPHUDMGMF-VBKZILBWSA-N	418.542	3.176	30	40	HGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1	18117972	XDMRMOYQRJYLFG-FQEVSTJZSA-N	410.470	3.293	30	40	HGEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@H](c1ccccc1)c1nccn1C	22261294	IAHZRIUFYQHIOW-VQIMIIECSA-N	412.453	3.345	30	40	HGEB	
COCc1cc(C)nc(NN/C=C2\C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1C#N	100922771	PCDPXRPBLIAVPP-JAIQZWGSSA-N	404.474	3.248	30	40	HGEB	
Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C	409351694	YGRABTIOVSMDDP-UHFFFAOYSA-N	416.437	3.398	30	40	HGEB	
COC(=O)CCCCCC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC[C@@H](O)C#Cc1ccccc1F	504582918	JAQWSGFNEJJFEJ-JITRPMOWSA-N	420.521	3.190	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccs3)c(=O)n2[C@H]1c1ccccc1	1817073	SXJJXHULBPVBNE-LYDJUCFBSA-N	422.531	3.026	30	40	HGEB	
CN(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)cc1	3399009	KPIXEPKKHLTKNW-UHFFFAOYSA-N	414.531	3.256	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCn2c(=O)oc3ccccc32)c1	7621183	GGUDUCRHAHAKBZ-UHFFFAOYSA-N	421.453	3.092	30	40	HGEB	
C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1C#N	14009941	MBFCQAVPSVWVMM-ODLFYWEKSA-N	403.438	3.445	30	40	HGEB	
Cc1cc(C(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c(C)n1-c1nccs1	23617537	BLMNMZRZYNRJOB-UHFFFAOYSA-N	414.512	3.071	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Br)cc2)CC1	70462106	QARCKNSXNWWFBL-UHFFFAOYSA-N	415.247	3.191	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCOC)cc1OC	102865524	KZRMZJVPBNLBCT-WOOAAIBNSA-N	415.442	3.145	30	40	HGEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)o1	205912645	DHWAPKNITYQLKS-WOJGMQOQSA-N	407.451	3.477	30	40	HGEB	
C=CCOc1cccc(CN(C)C(=O)c2cccc(N3CCCCS3(=O)=O)c2)c1	224514415	JZQXSKSJCBCOJG-UHFFFAOYSA-N	414.527	3.454	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1	225633779	XXPZGEDOCRPOSH-WFXMLNOXSA-N	401.484	3.089	30	40	HGEB	
COc1ccccc1C/N=C\[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408531529	GZOLQNXIKFOTQL-PGRIZOJTSA-N	419.359	3.184	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)nnc1C1CCCCC1	2661924	NPVZRHQTMGJMAX-UHFFFAOYSA-N	412.519	3.412	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(OC)cc4)nc3C#N)CC2)cc1	6754683	FUQCDRSAHLTKKJ-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	8468729	QCXYCSSZYNPRSS-LHSJRXKWSA-N	423.465	3.243	30	40	HGEB	biogenic
C=CCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@@H](CC)C3)n1C	10440249	XIUFZEIFAMHHCF-GFCCVEGCSA-N	419.576	3.162	30	40	HGEB	
CCOC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC	20196485	QZHWLLVRCZBMHB-ZVHZXABRSA-N	416.474	3.168	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634275	JUQRIOPQBWRCAA-PNPHJXNWSA-N	400.953	3.296	30	40	HGEB	
COc1cccc(CC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35311938	TUFUIWPFCUKIIE-UHFFFAOYSA-N	418.453	3.005	30	40	HGEB	
N#Cc1cc(NC(=O)CCN2C(=O)c3ccccc3C2=O)ccc1OCC(F)(F)F	40112249	QJIQOUHTJVIASJ-UHFFFAOYSA-N	417.343	3.124	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306083	NGYNSDGITACPQQ-GFGLJSBJSA-N	410.536	3.398	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	218672620	NRZOWCCHSARESM-WFXMLNOXSA-N	419.474	3.228	30	40	HGEB	
Cc1cccc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1	254143390	HSKAZIJJKRAJAV-UHFFFAOYSA-N	418.501	3.084	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(Br)c3)C2=O)cc1	408537326	VHONTFAJNQNNRU-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	5266501	NGBAGDFDUXOZTD-DBWZVEGISA-N	420.600	3.297	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	5444311	MYFNAKMYUYUALB-NHFXJNLRSA-N	423.469	3.358	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)o1	100231700	YRFQQLVZCFAHQD-HOZCDRNGSA-N	402.406	3.032	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccn1	102733017	VFBXAKHAZADOHK-YDJIHCHBSA-N	405.454	3.201	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)c(F)c1	1104385	DCJHHBAYURVFMB-AWEZNQCLSA-N	410.239	3.443	30	40	HGEB	
CCN(CC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccc2c(c1)OCO2	2355807	DSWVTYUPQBFDCQ-INIZCTEOSA-N	417.469	3.128	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(-c4ccccc4)cn23)n(C)c1=O	4304043	QDVXMMZKKNAHHE-UHFFFAOYSA-N	411.465	3.300	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3OCC)C2)c1C	6539945	ZQVIRAZHQQFMTR-SFHVURJKSA-N	424.497	3.469	30	40	HGEB	
Cc1cc(C)nc(N2Cc3ccccc3/C2=N\C(=O)c2ccc3c(c2)OCCO3)n1	12566799	KWWYLJFOJWCEAY-YYADALCUSA-N	400.438	3.472	30	40	HGEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1	13003640	XQXQFCGNGYBQNJ-SFHVURJKSA-N	407.470	3.213	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(Cl)nc1	13039467	BPVPJGLOTJHPMQ-UHFFFAOYSA-N	406.895	3.238	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@@H]2n2cncn2)cc1	13571559	DSUPBOWGYAQECD-AJSBUHFISA-N	416.481	3.284	30	40	HGEB	
CCN(CCC(=O)Nc1sccc1C#N)Cc1nc2cc(Cl)ccc2c(=O)[nH]1	31465708	FVYYQTUTTWCJPN-UHFFFAOYSA-N	415.906	3.360	30	40	HGEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@@H]3C2=O)sc2c1CCCCC2	100575559	RYECMPYBDOLJHA-KBPBESRZSA-N	417.918	3.345	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(C)c21	100893770	IUYGXYMOBXGGRA-FCQUAONHSA-N	403.463	3.039	30	40	HGEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408984354	HGXKSZBAXSDUIM-IBGZPJMESA-N	408.483	3.029	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OC	409066452	ATNKTLIVCNHDQS-LDADJPATSA-N	422.437	3.107	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@@]3(C[C@@H](COCCCCC)OC3=O)C(=O)O2)cs1	4112351	DBUYRAXJGMLGTE-PNHOKKKMSA-N	408.520	3.412	30	40	HGEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc(OC)c1O	4548334	OTBUOZXSLUEUKK-JBTBNTSXSA-N	408.439	3.390	30	40	HGEB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1ccccc1C#N	6377002	GKKGDFCNHQUHJH-IBGZPJMESA-N	413.861	3.148	30	40	HGEB	
C=CCN(CC(=O)N1c2ccccc2C[C@H]1C)S(=O)(=O)c1ccc(C(C)=O)cc1	7777415	NYYPTSYZKBGIOA-MRXNPFEDSA-N	412.511	3.044	30	40	HGEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	8435483	FLHJFTHADQHQNI-OEAKJJBVSA-N	423.452	3.046	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(CCCC)cc2)n(C)c1=O	12532167	NNZNLVJGESSMRQ-UHFFFAOYSA-N	407.518	3.357	30	40	HGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(N3CCCC3)n2)cc1	14921305	CRKNHHCEHWAHGK-FYJGNVAPSA-N	420.433	3.275	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)c2C#N)C1	21735067	HQAQSYPEHDZEIF-CYBMUJFWSA-N	421.526	3.052	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506394	XDLUJSXMUMNTQX-NWCBFNCISA-N	420.478	3.353	30	40	HGEB	
CCOC(=O)/C=C/c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	48064926	QIUSDDGZMWBBEG-FMIVXFBMSA-N	418.497	3.484	30	40	HGEB	
CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	100921568	LSBSILUQDMJMMQ-QSDHIIRHSA-N	414.552	3.473	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1	102374269	ONHRAANFQUNBLA-NHFXJNLRSA-N	412.486	3.359	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1	102742355	MNWGVMAUOTXOBP-LFVOPCPISA-N	408.385	3.444	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	245229145	OITDWUQOCQABCJ-LCHWMHPFSA-N	404.916	3.127	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1ccccc1	409352149	WKUKQOUOMDBPNE-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
C=CCNC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12	2291201	RURMMKNICAQBIX-UHFFFAOYSA-N	401.470	3.334	30	40	HGEB	
COc1cc(OC)c(/C=N\NC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1	5048242	GFBXWYIOGHEYJI-UUYOSTAYSA-N	403.548	3.479	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	6691041	XKACYNJHTFMNRF-SCLBCKFNSA-N	415.467	3.220	30	40	HGEB	
C=CCc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)cc(OC)c1OC	12681835	RATDEYKBRMOFEW-UHFFFAOYSA-N	418.515	3.243	30	40	HGEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCCC3	12786099	VBJZONGMSQWFGU-UHFFFAOYSA-N	411.502	3.094	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)c1ccccc1	32634094	MZRWBAODZMGGPT-VFAFWLKOSA-N	406.916	3.255	30	40	HGEB	
CCCCCCC[C@@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C(C)=O)c2)C1=O	96018748	DVCHDWXRKOHMDV-PGRDOPGGSA-N	404.507	3.300	30	40	HGEB	
CN(C)c1ncc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)cn1	585293772	ADIYWPWLYIXXRS-UHFFFAOYSA-N	420.546	3.389	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@H]1COc2ccccc2O1	3490984	OJHRCJKLPJCTQZ-OAHLLOKOSA-N	413.459	3.004	30	40	HGEB	
COCCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)nc2ccccc21	6567077	VQVHOIIMCPHJNV-UHFFFAOYSA-N	411.443	3.193	30	40	HGEB	
O=C(C[C@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12995517	LFNPFRJTEQYPCM-CYBMUJFWSA-N	413.377	3.295	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccccc1F	13568001	DKUMHQCGNVVKDI-WILYLXEWSA-N	415.461	3.392	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	15894380	GIYIGOFMLVUBPI-XCJAOTHZSA-N	418.515	3.060	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccsc2)cc1OC	18198937	IFKOEBAISLHHGJ-YJYMSZOUSA-N	423.498	3.355	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(C)cc2)[C@H](C#N)C(=O)N3)cc1	19973911	YDSVYUKIRWISIO-DLBZAZTESA-N	401.426	3.054	30	40	HGEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSC3=Nc4ccccc4CS3)CC2)o1	45715736	DEDUHEYVECCBBV-UHFFFAOYSA-N	413.528	3.171	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565173	ILBNOBQXJLXHJP-YROCYRMSSA-N	423.469	3.172	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c(F)cccc1F	5163399	NDEBGVKRNNBAGG-RGVLZGJSSA-N	412.418	3.350	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	408626972	YRGRIXWZLASTFZ-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
CCCCCCCn1c(CN2CCCC[C@@H]2CC)nc2c1c(=O)n(C)c(=O)n2C	96019731	UBYVFNKEAOGKED-KRWDZBQOSA-N	403.571	3.169	30	40	HGEB	
N#Cc1c(NC(=O)CCN2CCCC[C@H]2Cn2ccnn2)sc2c1CCCCC2	95459739	JZIHNZKINMTJAA-INIZCTEOSA-N	412.563	3.363	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O	409078373	BWZQCARSXSDFDF-SSZFMOIBSA-N	400.500	3.245	30	40	HGEB	
CC[C@@H](C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1	32898784	WTPFUCPMTPANNB-OAHLLOKOSA-N	411.483	3.245	30	40	HGEB	
COc1ccc([C@H]2[C@H](/C(O)=N/c3ncn[nH]3)c3ccccc3C(=O)N2C)cc1OC	95475358	ZYCXYVKTOFMMFW-MSOLQXFVSA-N	407.430	3.021	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](C)CC)S[C@H]2CS(=O)(=O)C[C@H]21	245228771	FEWZRKZTZGBVPO-LUEBFDQOSA-N	408.589	3.459	30	40	HGEB	
CCN(CCNS(C)(=O)=O)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2)c(C)c1	3028070	WEXSBRUFIZNLJA-XSFVSMFZSA-N	404.492	3.029	30	40	HGEB	
Cc1nc2cc([C@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)nn2c(O)c1C	12746106	UYBVGZOEFMFPSG-FQEVSTJZSA-N	404.514	3.164	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1	6786554	RFWYCOJIWPBLOG-QUCCMNQESA-N	409.438	3.158	30	40	HGEB	
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc(Br)cc2)=C1O	17948464	YQHUBFKLKIYVPI-CQSZACIVSA-N	403.188	3.223	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1cccs1	4965239	PYTHHLZJGRHURR-KRWDZBQOSA-N	416.503	3.425	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	6564900	QGDCHPDEFBPURB-HXUWFJFHSA-N	408.454	3.261	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ncccc2O)c1	12522799	NUNGAKBIZLNOGK-UHFFFAOYSA-N	409.467	3.421	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)n(C[C@@H]2CCCO2)c1C	12569623	OPVQKYSKTFCAFK-GHTZIAJQSA-N	409.534	3.270	30	40	HGEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	17122525	YZQCVOALWZZNKN-NMQZXRHPSA-N	404.488	3.049	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505599	DPVASUMRVSIWEM-MBNPTUNVSA-N	402.488	3.002	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	58129334	BEKWRDOTKSHFCD-UHFFFAOYSA-N	423.436	3.340	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1	101303716	GXMFRAZHCGXZPL-APPTVTTBSA-N	405.328	3.005	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1	102487031	ULNZTMCNQLXCLG-UYAGBXLBSA-N	411.429	3.435	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)cc1	169331746	QKTIJZULWBDZDZ-WSRFTHACSA-N	404.422	3.264	30	40	HGEB	
COc1c(Br)cc(/C=N/n2c(C)nnc2S)cc1Br	408864052	RWOHJOMIQOGUPL-LHHJGKSTSA-N	406.103	3.291	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	409081010	OYIBBFZMEXNMPA-HXBDAKNBSA-N	413.389	3.414	30	40	HGEB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O	409199021	AWWYPCFBWMQONJ-PDGQHHTCSA-N	423.450	3.273	30	40	HGEB	
CCOC(=O)c1c(NC(O)=C2C=CC(=NS(C)(=O)=O)C=C2)sc2c1CCC2	409416072	JETASDCNXQMQCV-UHFFFAOYSA-N	408.501	3.122	30	40	HGEB	
CN(C)C[C@@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@H](CN(C)C)C1=O)O2	1588697	UHGWCFNLGNUBPD-HTZLVSCSSA-N	408.542	3.390	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)CN=C(SC)SC)c(C(=O)OCC)c1C	5460684	SLAZPIRVEZYWTF-UHFFFAOYSA-N	418.562	3.430	30	40	HGEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCC[C@@H](C)C2)c(C(=O)OCC)c1C	6049400	DICRCIZQCNEXPZ-CYBMUJFWSA-N	408.520	3.246	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	6222291	CWQOSUHKFATQNP-FGEXJBCWSA-N	404.425	3.308	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc([N+](=O)[O-])cc1	6787104	JGIOIOWPGXDMTK-GROYHEBESA-N	415.471	3.030	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	16700321	IPFPWESRVLJTBI-NRFANRHFSA-N	424.497	3.152	30	40	HGEB	
N/N=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@@H](c1cnc2ccccc2n1)[N+](=O)[O-]	17216150	YOQHIYIFYQFBMO-DTVDJLOLSA-N	419.228	3.208	30	40	HGEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)c(OC)c1	20573681	CGMXNNVIIJMFOZ-MTJSOVHGSA-N	424.497	3.081	30	40	HGEB	
CC(C)NC(=O)N1CCC[C@H](C(=O)Nc2ccc(OCC(F)(F)F)c(C#N)c2)C1	40112255	IQDWEDOGARWULV-ZDUSSCGKSA-N	412.412	3.268	30	40	HGEB	
Cc1ccc2c(CC(=O)N3CCN(c4nnc(C)c(C)c4C#N)CC3)coc2c1C	58438614	XXJVDFAXQNZSKN-UHFFFAOYSA-N	403.486	3.219	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(N(C)C)cc1	409013858	WIUOLZICDXUTSO-SPWCFMSMSA-N	412.515	3.416	30	40	HGEB	
C=CCNC(=S)N/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OCC)c1	409199959	GCCPNVWBHLFFLP-NHDPSOOVSA-N	401.448	3.165	30	40	HGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2	409278976	HHSYUCXGFOHVGN-UHFFFAOYSA-N	400.232	3.121	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	6658954	DMSKTFYHRHNVTD-DQBSXFRDSA-N	420.600	3.297	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	8974472	MHTIBKYAHNECNH-NMQZXRHPSA-N	420.943	3.184	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)sc2c1CCC2	13163634	UFVGOGLKRKXDMD-SNVBAGLBSA-N	421.573	3.282	30	40	HGEB	
CC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	13765372	COJAKBVKGUODIL-UHFFFAOYSA-N	404.514	3.064	30	40	HGEB	
CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1	14398444	ZBZDTHSWRKIZPF-XMWJKPIOSA-N	411.458	3.034	30	40	HGEB	
O=C(O)COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1	18196333	IVDZIJNCZKDLAM-RNODOKPDSA-N	422.466	3.219	30	40	HGEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@@](C)(c3cc(F)ccc3F)C2=O)c1C#N	19355309	YFMVGJVVVPEPIB-QFIPXVFZSA-N	421.407	3.298	30	40	HGEB	
CCOC(=O)c1ccccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	20112574	WGACVPIUUQZHAZ-SFHVURJKSA-N	423.465	3.212	30	40	HGEB	biogenic
CCOc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1I	408904389	ISRRRHLUFMXALF-VXLYETTFSA-N	420.206	3.320	30	40	HGEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCC(=O)OC	408908729	CWVUBNOSJDCFEC-ZBKNUEDVSA-N	408.798	3.040	30	40	HGEB	
COc1ccc(N(Cc2cccs2)C(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1	7385326	TZZJPOLZAQECBO-UHFFFAOYSA-N	408.483	3.035	30	40	HGEB	
Cc1nc(C2CC2)nc(SCC(=O)N2c3ccccc3NC(=O)C[C@H]2C)c1C#N	12999197	XINWUFSUHNFQHZ-GFCCVEGCSA-N	407.499	3.390	30	40	HGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N2	13362717	XTDZUUNSUKKTKK-MRXNPFEDSA-N	413.499	3.451	30	40	HGEB	
COCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S	15226404	IRHXAGOWTIVDAT-NTEUORMPSA-N	400.485	3.446	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1OC	20190465	RXLIWYMGOFPPLH-NRFANRHFSA-N	424.497	3.152	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(F)c(F)cc1Cl	89780764	UWOYESYAMDOPRH-UHFFFAOYSA-N	413.833	3.341	30	40	HGEB	
Cc1ccc([C@H](C)NC(=O)Cn2cc(Br)cc(CC#N)c2=O)cc1C	95467717	AFEZSRNIAVAABF-AWEZNQCLSA-N	402.292	3.171	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	101288220	NDRHKOYNIPQXBC-LFVOPCPISA-N	412.511	3.296	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)C1CC1	101311908	QDFKUIGHNAKBKK-NMYYYKRWSA-N	405.328	3.005	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102868362	PPARZWJJTZCXKU-ISYIFQNYSA-N	408.410	3.196	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)cc1	225036014	HSIZNNIYJFHVKO-UHFFFAOYSA-N	406.529	3.233	30	40	HGEB	
Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1	1889237976	KMPLOJPKAHHWNU-UHFFFAOYSA-N	424.512	3.334	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1C	102804343	HAQKSFHPTLFJHA-JBCNATCCSA-N	415.449	3.416	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccccc3F)nnc12	3590570	PNBCXPREPQIFQA-UHFFFAOYSA-N	409.446	3.100	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccnc1	19973948	BAQGLIJFVHBJBR-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	408982643	ISCWEZPUTCEQJE-YBEGLDIGSA-N	424.840	3.335	30	40	HGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC#N	33911173	OJKNELMYCCXZHU-UWVJOHFNSA-N	406.196	3.109	30	40	HGEB	
CCOc1cc(-c2nnc(/N=C(\O)C3=COCCO3)o2)cc(OCC)c1OCC	4479410	NZDXBBICZQZZBE-UHFFFAOYSA-N	405.407	3.409	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c1	18127703	MGOZDZNAWABJBG-GOSISDBHSA-N	415.829	3.402	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)cc2)c1	30115196	XVGATRRFEQPXBX-ZDUSSCGKSA-N	410.417	3.108	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C)c3)nnc12	3224218	FQCKISZTILNMMF-UHFFFAOYSA-N	405.483	3.269	30	40	HGEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	5100455	YSKPZEUOZLHABU-LGJNPRDNSA-N	401.474	3.220	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)NC2CCCCC2)CC1)OCO3	35292176	ALPZIZIXZGMFTB-UHFFFAOYSA-N	421.501	3.390	30	40	HGEB	
Cc1cc(Br)oc1C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1	52677062	MMIKFAFFKWRCQT-UHFFFAOYSA-N	405.252	3.050	30	40	HGEB	
Cc1cc(C)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c(C)c1	59514431	XEMDNYHWQBDQLW-HZHRSRAPSA-N	409.538	3.070	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F	102734960	XMAYSTNSZQEELO-IBOXJLQUSA-N	411.414	3.312	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	137576321	ZZBMTCCXPKTQKJ-WQFAYQGZSA-N	401.459	3.154	30	40	HGEB	
CN(C)C[C@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@H](CN(C)C)C1=O)O2	1588699	UHGWCFNLGNUBPD-QZTJIDSGSA-N	408.542	3.390	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3516640	CSTHZIIEHHKIQP-GFCCVEGCSA-N	417.556	3.010	30	40	HGEB	
Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1	6928397	IIJYJSYRXNNUEJ-HNNXBMFYSA-N	411.845	3.055	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\C3CCCCC3)NC2=O)cc1	8477398	UGBLWHGPBKLBLP-INIZCTEOSA-N	403.504	3.112	30	40	HGEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3	9965514	NOYDGJBJYJVWSY-UHFFFAOYSA-N	423.563	3.476	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])s3)c2C#N)C1	12378131	OIIYBMHVEKUNDA-UHFFFAOYSA-N	406.445	3.356	30	40	HGEB	
Cc1cccc(C(=O)N[C@H](C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1	18252501	PTYGIWKNXCKTSW-JXFKEZNVSA-N	407.470	3.192	30	40	HGEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc(C(=O)O)c2)c(OC)c1	33573942	UQQABQSMIBZDDZ-LSHDLFTRSA-N	421.906	3.444	30	40	HGEB	
CN1CC(C#N)(C#N)[C@@]2(C(=O)c3cccc4cccc2c34)[C@]12C(=O)Nc1ccccc12	85425686	BCBDQVDEKGEUGP-RPBOFIJWSA-N	404.429	3.100	30	40	HGEB	
COc1cc2c(cc1OC)N1CC(=O)C(c3nc(-c4ccccc4)cs3)=C1NC2=O	101240244	VHSLXPPAALTMEK-UHFFFAOYSA-N	419.462	3.329	30	40	HGEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@@H]4C)nc(=O)c32)cc1	139088630	UBHMHEFUOIDRGN-WMLDXEAASA-N	421.501	3.246	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)c1	220623879	VCHZABXGPMMYCE-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
C[C@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)C(=O)O	409343720	HXSLGBVZZMRCHM-VIFPVBQESA-N	422.224	3.143	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)s1	6187754	QHMMEFPXGGQTOC-KRWDZBQOSA-N	406.467	3.328	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	6294692	OEPPGWXBVHIKDE-JBCNATCCSA-N	421.497	3.020	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3cc4c(cc3OCC)C[C@H](C)O4)cc2C1=O	8271982	JUHNCKWKHCCAPW-AWEZNQCLSA-N	420.465	3.121	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(Cc1ccc2c(c1)OCO2)C1CCCC1	12893469	JSGAJDMQCJUELT-UHFFFAOYSA-N	421.497	3.496	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	36638626	PWDOCSRXGNKTIO-NRDOLNDOSA-N	420.478	3.353	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(C(=O)O)cc1	100927619	NPTNLYJMQHSWLQ-KBCROIKQSA-N	412.423	3.082	30	40	HGEB	
N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O	409171483	CCGSGPHYNJCQMQ-FMQZQXMHSA-N	409.379	3.432	30	40	HGEB	
COc1ccc(/C=N/N=C2\S[C@@H](CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1	3664162	CPGNXFCTVHUOSI-ZVEOTGLXSA-N	413.455	3.017	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	5483614	KQFKJQDLVJZSNF-KRWDZBQOSA-N	402.366	3.168	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](C(=O)O)C(C)C)c(=O)oc2c1	6624656	PPZRZLPTQHPHAD-FQEVSTJZSA-N	401.459	3.214	30	40	HGEB	biogenic
COc1ccc2nc(SCC(=O)N(CCC#N)c3ccc4c(c3)OCCO4)[nH]c2c1	9349372	GMTWYEBIZCJWAJ-UHFFFAOYSA-N	424.482	3.382	30	40	HGEB	
CSCc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	12981940	ULHUGQNISPOHSM-UHFFFAOYSA-N	403.529	3.273	30	40	HGEB	
C=CCN(CC=C)C(=O)COC(=O)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O	23267498	JSIQNUBAFUETHZ-NRFANRHFSA-N	405.450	3.498	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)c3cc(Br)cnc3Cl)CC2)cc1	58168934	ZEINJKBCMXUOET-UHFFFAOYSA-N	419.710	3.327	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4cccs4)n(CC(C)C)c3nc12	102621024	XFWKZIKYUVUYBR-PLRJNAJWSA-N	417.494	3.288	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	102878696	VNKZBENTLJZTIX-LFVOPCPISA-N	410.426	3.361	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1	103954783	IXRCIXMGTBZZDE-JBCNATCCSA-N	424.497	3.493	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC3)c3c(CC)cccc23)C1=O	409143000	YLETYUOTCCVVMT-UYRXBGFRSA-N	421.522	3.496	30	40	HGEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c(C#N)c1C	409143545	HCDQUEBWQHLQFX-OTRFQVJWSA-N	402.454	3.317	30	40	HGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1Cl)C1=C(N2)c2ccccc2C1=O	4814226	CONJCXMEXIYVTE-HNNXBMFYSA-N	405.841	3.375	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@@H]3C)[nH]c(=O)c2C#N)cc1	31610481	NPIITVZMDRTEIO-GUYCJALGSA-N	412.515	3.104	30	40	HGEB	
N#Cc1cccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)c1	35425273	MBSHXXODJGMEPH-FQEVSTJZSA-N	416.485	3.177	30	40	HGEB	biogenic,in-vitro
C#CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(S(C)(=O)=O)ccc21	101041503	FKDNJSNSCUSMMV-VXPUYCOJSA-N	416.549	3.203	30	40	HGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1	102528723	VBGSMGRSHDUPEQ-IBOXJLQUSA-N	422.422	3.381	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)s1	102876229	KTZQDSPGJPZZKY-GROYHEBESA-N	417.506	3.272	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	169331454	QIKAXQVLNLCFNZ-CLDAXPKNSA-N	403.394	3.242	30	40	HGEB	
N#CCCN(C(=O)CSc1nnnn1-c1ccc(O)cc1)c1cccc(Cl)c1	3385936	BFNIDQDRJVSHMZ-UHFFFAOYSA-N	414.878	3.060	30	40	HGEB	
CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	7718497	LSBSILUQDMJMMQ-DQBSXFRDSA-N	414.552	3.473	30	40	HGEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cccc(C(=O)N3CCCCC3)c2)C1=O	54900101	ZZXUSKZSBILADD-DEOSSOPVSA-N	416.481	3.152	30	40	HGEB	
COc1ccc([C@@H]2[C@@H](/C(O)=N/c3ncn[nH]3)c3ccccc3C(=O)N2C)cc1OC	95475359	ZYCXYVKTOFMMFW-ZWKOTPCHSA-N	407.430	3.021	30	40	HGEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	100551124	AEZWOFJXIDANBO-KWQVZSTISA-N	410.813	3.439	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@H]21	101317122	FEWZRKZTZGBVPO-XUVLWSCKSA-N	408.589	3.459	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	105182560	ODGQDBFPPXURQH-MREMSQHLSA-N	402.406	3.176	30	40	HGEB	
CCSc1nc2n(n1)[C@H](c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2	4436211	LCKHMQBBMNLYMP-MRXNPFEDSA-N	416.503	3.438	30	40	HGEB	
CCOC(=O)COc1ccccc1/C=N/Nc1nnc2c(n1)[nH]c1c(C)cccc12	4474877	XLAFEYMAEWJBDN-SSDVNMTOSA-N	404.430	3.202	30	40	HGEB	
O=S(=O)(/N=C(\O)CSc1ccc2c(c1)OCCO2)c1cc(F)ccc1F	48470849	FCNXSJPBQZMQNX-UHFFFAOYSA-N	401.412	3.174	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C2/S/C(=C/N(C)C)C(=O)N2C2CCCCC2)cc1	100887854	JTFCJQONNQEZQE-SXXHPKIYSA-N	407.561	3.351	30	40	HGEB	
N#Cc1cccc(N2CCC[C@]3(CN(Cc4ccc(CO)o4)CC(F)(F)C3)C2=O)c1	306136531	PWCGVAHLEAKNPO-NRFANRHFSA-N	415.440	3.298	30	40	HGEB	
CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(N)=O	409226626	VQAJIZUEEJIVDB-AWQFTUOYSA-N	422.235	3.371	30	40	HGEB	
CN1C(=O)S[C@@H](CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)C1=O	12233958	CRYLTONSGSATGZ-IBGZPJMESA-N	421.522	3.489	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(O)c2)cc1	16956777	KTBUYWBJQCGESZ-OYHNWAKOSA-N	418.453	3.417	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN(C)Cc3nc4ccccc4c(=O)[nH]3)c2C#N)C1	21735071	HQAQSYPEHDZEIF-ZDUSSCGKSA-N	421.526	3.052	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)c(OC)c3)n2)n[nH]c1=S	24831440	PMRDKDXWPFQMKO-UHFFFAOYSA-N	417.516	3.443	30	40	HGEB	
C/N=C1/S/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)N1C	408930394	WKQAFMFAKJBCGV-KJCDSFJNSA-N	406.099	3.449	30	40	HGEB	
O=C(O)c1cccc(COc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409402846	GHSISOZGJXZXAS-SNHGZMDHSA-N	416.433	3.105	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1	1004057	MOQBRAWAFPWAID-UHFFFAOYSA-N	415.540	3.176	30	40	HGEB	
CC(C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1	13831239	DGZZVIWCMGVHGV-IBGZPJMESA-N	406.504	3.214	30	40	HGEB	
O=C(c1ccco1)N1CCN(C/C(O)=N/c2nnc(C3CCCCC3)s2)CC1	17082721	KSJIMROJURFTGH-UHFFFAOYSA-N	403.508	3.225	30	40	HGEB	
Cc1ccc2nc([C@H]3CCCN(CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1	95446862	KBYPNZHONQVQBC-SFHVURJKSA-N	408.527	3.396	30	40	HGEB	
CO[C@@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@@H](CNC(=O)OC(C)(C)C)C1	96005725	JBIDEDUYYJDQAF-ZIAGYGMSSA-N	414.428	3.481	30	40	HGEB	
Cc1ccc2c(c1)/C(=N\Nc1nc3ccccc3c(=O)n1-c1ccccc1)C(=O)N2C	100511559	RDDTXQDBEAHKOB-YYADALCUSA-N	409.449	3.487	30	40	HGEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccc(Br)c1	408534890	MVFXOMMLKFDVPU-LWWSYDQCSA-N	404.264	3.035	30	40	HGEB	
CC/N=C1\S/C(=C\c2ccc(O)c(I)c2)C(=O)N1CC	408847505	NFUULVMYSODYAZ-ZAPVNNSISA-N	402.257	3.309	30	40	HGEB	
CCc1ccc([C@H](C#N)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)cc1	569034874	GJEMIFNKNSLAAW-VXKWHMMOSA-N	406.461	3.298	30	40	HGEB	
N#Cc1ccc(COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)cc1	3320579	IDJDFFSTWQEWOB-UHFFFAOYSA-N	414.464	3.483	30	40	HGEB	
CCOc1ccc(/C=C2/S/C(=N\C)N(C)C2=O)cc1I	15013522	CPDJRJABMXMGHD-HFVHOCQTSA-N	402.257	3.222	30	40	HGEB	
COc1ccccc1N1CCN(C/C(O)=N/c2nnc(C3CCC3)s2)[C@H](C)C1=O	19658424	YIMJDMSGKDZLOI-CYBMUJFWSA-N	415.519	3.140	30	40	HGEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1	24770602	WPUGHIWQDAFCHG-QGZVFWFLSA-N	422.382	3.184	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634137	IOTWUUQYIGGBFY-DXNFXHBHSA-N	400.953	3.378	30	40	HGEB	
N#Cc1nc(C2CC2)oc1N1CCN(C[C@H](O)c2ccc(OC(F)(F)F)cc2)CC1	40154043	ROCFKQVRAYMJPW-KRWDZBQOSA-N	422.407	3.178	30	40	HGEB	
Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)NCCNc1cccc(F)c1C#N	48290281	VOETXWFBEYZZHH-UHFFFAOYSA-N	409.440	3.410	30	40	HGEB	
Cc1oc(C)c(/C(O)=N/S(=O)(=O)c2ccc3c(c2)OCCO3)c1Br	71808800	UHWBJJWBNWTBTF-UHFFFAOYSA-N	416.249	3.124	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1	72393018	SQVKJXKZPOXILI-FQEVSTJZSA-N	400.482	3.224	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)o1	100231699	YRFQQLVZCFAHQD-IGNXDHPFSA-N	402.406	3.032	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301416	PMRRWQZGQQSGOI-XJUSPUEMSA-N	423.604	3.180	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102490990	DGIAPAGFYAPFEH-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCC(C)CC2)n1	225924847	QGLSXFVDVXKLKX-UHFFFAOYSA-N	401.565	3.127	30	40	HGEB	
N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCN(Cc2ccccc2)CC1	256049441	ZWGIWQZFWICGAV-UHFFFAOYSA-N	412.419	3.480	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccccc3)o2)cc1	408769598	WLKNEWOUPIEINI-ZVHZXABRSA-N	419.437	3.462	30	40	HGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)ccc1OC(C)C	1009028	JJUVRYASAYVJKD-FYJGNVAPSA-N	419.503	3.143	30	40	HGEB	
C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC#C)C2=O)cc1OC	5879695	DBUXZRZFIYSKOR-DHDCSXOGSA-N	406.257	3.139	30	40	HGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)n1	6880270	OLELUNDAVVUVGM-IRXDYDNUSA-N	400.456	3.043	30	40	HGEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(OCC)cc1)C1=C(CCCC1=O)N2	6938072	GISKRHZXHMESFV-GOSISDBHSA-N	409.486	3.300	30	40	HGEB	
CCCCCCCCCCCCn1c(SCCO)nc2c1c(=O)[nH]c(=O)n2C	8425698	FWYOFLLFJCSNNU-UHFFFAOYSA-N	410.584	3.429	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3ncnn32)cc(OC)c1OC	9303893	ZFCVMCKZQPMIMN-ODXCJYRJSA-N	422.441	3.313	30	40	HGEB	
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)N2CCOCC2)c1	21870985	MPCCGBAJCCORIL-UHFFFAOYSA-N	420.918	3.194	30	40	HGEB	
CC(=O)Nc1cc(/C(O)=N/S(=O)(=O)c2ccc(F)c3ncccc23)ccc1F	60242220	MFDXPMCRBRLLTP-UHFFFAOYSA-N	405.382	3.165	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C2CCCCC2)CC1	82053918	SCGHGLMSEZUDQE-JWGCJKGUSA-N	416.606	3.464	30	40	HGEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1cccc(Cl)c1	102485376	QIZIVGPDVYJEJQ-LFVOPCPISA-N	413.905	3.499	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCO)cc1	102801633	QHSZHPNIXFDJEW-GHNGSUTGSA-N	401.846	3.153	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	408808019	MDIYRKVWZFYSJG-LICLKQGHSA-N	410.813	3.027	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409045670	HCMVEUPTZSWPIO-LICLKQGHSA-N	409.398	3.091	30	40	HGEB	
C=CCCOCCNC(=O)N1CCOC[C@H]1c1c(C)nn(-c2ccccc2F)c1C	508253527	SITMEXBZYSNDSO-FQEVSTJZSA-N	416.497	3.304	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ccc(Br)cn4)C[C@@H]3C1)CCC2	2298212777	NPMHVUXRIQJVLA-IYBDPMFKSA-N	410.319	3.172	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC	102877100	YVPWJPLGGLAPTA-YDJIHCHBSA-N	411.454	3.080	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	100201367	OWNXLMORTLNWRE-QWYGFAMWSA-N	403.394	3.242	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(OC(F)F)cc1	34878567	ZZRBUVJHYKEOBF-UHFFFAOYSA-N	409.414	3.011	30	40	HGEB	
COC(=O)c1ccc(COc2ccccc2/C=N/N2C(=O)CSC2=S)cc1	3227561	FUIXZBWBOOBAEK-KEBDBYFISA-N	400.481	3.246	30	40	HGEB	
N#Cc1ccc(CN2CCCN(C(=O)c3ccc(NC(=O)C4CC4)s3)CC2)cc1	12924464	LIPGPNLKTZNJMO-UHFFFAOYSA-N	408.527	3.316	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1	5323177	QOFMWFPHERWBNC-PQKGRCELSA-N	405.328	3.005	30	40	HGEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408983776	CMIGOESHLJJONP-FQEVSTJZSA-N	406.442	3.254	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	245229185	PWDOCSRXGNKTIO-JJLMKFHGSA-N	420.478	3.353	30	40	HGEB	
C=CCc1cccc(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](O)C4)nc2C3)c1O	253608658	SUNAQPJGTPPPKT-JQVVWYNYSA-N	406.530	3.134	30	40	HGEB	
Cc1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)cc1	13041665	QKELWMOKOTYHHN-UHFFFAOYSA-N	421.544	3.047	30	40	HGEB	
COc1ccccc1CC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13056076	DECUUCSPGOVSHL-UHFFFAOYSA-N	415.515	3.127	30	40	HGEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cc(OC)ccc1OC	18126552	JOTZVODPLKBOMT-INIZCTEOSA-N	413.499	3.464	30	40	HGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc1	5268406	GTPJUETVARXNCR-BTYIYWSLSA-N	416.437	3.186	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OC	2503494	NODHTJLYWPXXDT-GOSISDBHSA-N	402.472	3.083	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1	13042839	HKYFOPXKTRLTLF-FQEVSTJZSA-N	411.454	3.324	30	40	HGEB	biogenic
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C)cc1	5156775	XGXXRRPZKSVIFE-DHRITJCHSA-N	412.453	3.131	30	40	HGEB	
N#CCCN(C(=O)COC(=O)Cc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	6997091	GVZXBUAMDHBRDR-UHFFFAOYSA-N	414.845	3.144	30	40	HGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2Cl)cc1OC	3260561	WBLBTVMBFMYPJV-CQSZACIVSA-N	410.861	3.266	30	40	HGEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3ccccc3Cl)C2=O)c(C#N)c1C1CC1	13577329	NFVIJVSVYHGQJF-HNNXBMFYSA-N	423.885	3.362	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccncc1	976110	DTEGXOAMXDVZHX-UHFFFAOYSA-N	410.459	3.474	30	40	HGEB	
COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	100275045	CZGVFEHJUJFKSI-NDENLUEZSA-N	420.465	3.045	30	40	HGEB	
COc1cccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)c1	944004	SCZDQVWAGKLHIV-UHFFFAOYSA-N	420.436	3.308	30	40	HGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1	102864194	POGXSDZOGAXQLH-NHFXJNLRSA-N	420.421	3.314	30	40	HGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC#N	4048033	OJKNELMYCCXZHU-UFWORHAWSA-N	406.196	3.109	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C4CCCCC4)CC3)C(=O)O[C@@H]1C2	20611905	SCGHGLMSEZUDQE-RAEUIGNCSA-N	416.606	3.464	30	40	HGEB	
CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(Cc2ccccc2)no1	20464261	MXFVFGKNWRMMTB-OALUTQOASA-N	402.458	3.099	30	40	HGEB	biogenic,in-vitro
CCc1nnc(S)n1/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(OC)c1	408851674	MESTVTSFFXXKIR-UFFVCSGVSA-N	412.471	3.328	30	40	HGEB	
CC(C)(O)C#Cc1ccc(CN2CCC[C@H](c3noc(-c4cnccn4)n3)C2)cc1	72341202	SZTCBLDXVOIKQA-IBGZPJMESA-N	403.486	3.029	30	40	HGEB	
CCc1cc(O)n2nc([C@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1	12276584	JYTHVUSBAADDCI-IBGZPJMESA-N	404.514	3.109	30	40	HGEB	
N#Cc1c(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)cn2ccccc12	14852460	ZCVFCYJQJHUPJX-UHFFFAOYSA-N	401.344	3.303	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	20057943	XEZJOIDCRDWNFX-GOSISDBHSA-N	415.829	3.402	30	40	HGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102401929	CVRQNBYNUTWBSK-JBCNATCCSA-N	424.497	3.157	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccsc1	4944988	MJFSELGUGKYZMK-XQAQDONZSA-N	403.500	3.314	30	40	HGEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	102374306	CRFYCZBMCRKYEW-JBCNATCCSA-N	408.498	3.457	30	40	HGEB	
N#Cc1c(CN2CCN(CC(=O)Nc3ccccc3Cl)CC2)cn2ccccc12	22914853	HQZGLMPLZGMICW-UHFFFAOYSA-N	407.905	3.221	30	40	HGEB	
NC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1	1455653	YEPRCXGNJDVZIP-KEBDBYFISA-N	400.305	3.469	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nc2sc3c(c2c1=O)CC[C@H](C)C3	3516639	CSTHZIIEHHKIQP-LBPRGKRZSA-N	417.556	3.010	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	4229254	ZODBUEYXUFSRTI-GKCIPKSASA-N	408.520	3.268	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1	16741405	XKJSFTUIYWIZTL-HXUWFJFHSA-N	411.429	3.351	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	18010279	LSVJOVRKUPKVMV-HFJCDAHVSA-N	422.572	3.267	30	40	HGEB	
CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1OC	2110663	RKGKBYSTWVLMMN-KGENOOAVSA-N	419.503	3.145	30	40	HGEB	
Cc1nnc(=O)[nH]c1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1	11990301	ZBLJBOUQAJVVLH-KEBDBYFISA-N	414.263	3.261	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(OC)c1	32776982	HCIAUJATXNQYIC-UHFFFAOYSA-N	415.563	3.232	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1	102927818	GQCRRRSZZFJXOE-MRJHHRETSA-N	423.465	3.328	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)o1	226662830	YRFQQLVZCFAHQD-MJJAOLNDSA-N	402.406	3.032	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC	408794678	ASJNDNSSYZZJLC-NTCAYCPXSA-N	424.840	3.417	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3[C@@H](C)CCC[C@@H]3C)nnc12	3311857	HCWJARTXVONOBW-GJZGRUSLSA-N	411.531	3.112	30	40	HGEB	
Cc1oc2ncn(Cc3ccc(C#N)cc3)c(=O)c2c1C(=O)OCc1ccc(C#N)cc1	13028334	SJTJVHYJUVTWBU-UHFFFAOYSA-N	424.416	3.447	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1	6670148	CGNGKGDRRCUGBX-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	224270431	MHMQTNCYYQFZCI-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
C=CCc1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	12185951	FRNIANLGIASSDV-SFHVURJKSA-N	407.518	3.442	30	40	HGEB	
C=CCN1C(=O)[C@H](CC)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	4538039	LLKISWIRGIKLFF-ZLUHGAPXSA-N	403.323	3.034	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894475	LBGQXVBLUHFWSD-HTSCIXTASA-N	420.556	3.071	30	40	HGEB	
COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)cc1OC	20111869	CAVYINWUJMZQPC-AJIWAEEYSA-N	414.458	3.239	30	40	HGEB	biogenic
CCOC(=O)c1sc(NC(=O)c2ccc(N3C(=O)CCC3=O)cc2)c(C#N)c1C	5145214	BGIJMZBIBZROQX-UHFFFAOYSA-N	411.439	3.011	30	40	HGEB	
COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1	5180303	YJCDOSQUVYDQSD-AFUMVMLFSA-N	412.453	3.213	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	5370331	MCEMUTMMEUGTIR-YOSPKHMWSA-N	407.344	3.251	30	40	HGEB	
CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c(Br)cnn2CC)cc1	6953284	FJIZWOULKGIMEE-MBNTZHJCSA-N	413.341	3.491	30	40	HGEB	
Cc1ccc(OCc2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2N)c(C)c1	8966167	NXASWZHEYMXBFH-HNNXBMFYSA-N	422.514	3.179	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19593179	DHHWSNPYSODBRU-HSZRJFAPSA-N	406.526	3.406	30	40	HGEB	
CC(=O)c1ccc(NCCCc2nn(-c3ccccc3)c(N)c2C#N)c([N+](=O)[O-])c1	32827745	YFEOYCLYPNNWMK-UHFFFAOYSA-N	404.430	3.482	30	40	HGEB	
CCOc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35292152	LXTOFIFBKLFMEM-UHFFFAOYSA-N	419.441	3.467	30	40	HGEB	
COc1ccc(-c2nc(NCc3cc(OC)c(OC)cc3OC)nc(O)c2C#N)cc1	40129997	OWMBDJZUEMFILW-UHFFFAOYSA-N	422.441	3.367	30	40	HGEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1	61888028	IKSMWIQAKNRAOE-QCLNCQLRSA-N	413.499	3.302	30	40	HGEB	
CCOC(=O)N[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	97983115	KLCFCRHNXMQHJP-SCSAIBSYSA-N	419.162	3.493	30	40	HGEB	
COc1ccc([C@H]2NC(=O)C(=O)/C2=C(/O)c2ccc(Br)cc2)cc1OC	102803054	XVCUPLSEKKNKKH-IBOXJLQUSA-N	418.243	3.176	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1	225509211	UDGRNAJAZSDNBM-QGZVFWFLSA-N	400.500	3.291	30	40	HGEB	
COc1ccc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CCCC2=O)N3)cc1OC	4189669	PONYAAVWWDASGV-HXUWFJFHSA-N	403.442	3.379	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C1=O	13546533	XNWVRDVKAFDEEO-YBEGLDIGSA-N	411.395	3.460	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1F	13731221	ZSXAYMPLMMLUQV-IBGZPJMESA-N	416.424	3.113	30	40	HGEB	
CCCCOc1ccc(/C=N/N=C(/c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1	19319753	FFDLTODBUYPOJE-UQSUQEKASA-N	417.557	3.494	30	40	HGEB	
Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1cccc(C#N)c1)Cc1cccc(C#N)c1	40087800	PJMHTIBVZGOMHU-UHFFFAOYSA-N	419.510	3.171	30	40	HGEB	
N/C(=N/OCC(=O)N[C@@H]1CCCc2ccccc21)c1cc(Br)cs1	55047342	RLEMIHAPWHHYAZ-CQSZACIVSA-N	408.321	3.341	30	40	HGEB	
CC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	118917970	BSHYASCHOGHGHW-LFBLSGLSSA-N	418.505	3.446	30	40	HGEB	
N#Cc1ccsc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1	5298935	QJCRAYYLVSCKJS-JTQLQIEISA-N	401.922	3.126	30	40	HGEB	
CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O	5416242	GXDMVUXXQWPASS-HOYXAZDOSA-N	411.370	3.373	30	40	HGEB	
CC(=O)Oc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O	17084473	BZMUNIQZABYXLJ-SLNYWTKHSA-N	415.446	3.341	30	40	HGEB	
COC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1	17247530	LSZOAXVGTSOTHR-UHFFFAOYSA-O	410.881	3.468	30	40	HGEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1	22610091	SBLHGEMEBLAOSS-QGZVFWFLSA-N	421.501	3.104	30	40	HGEB	
COC(=O)[C@H](c1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1	32916260	XQSYYDSCSLUBIT-IBGZPJMESA-N	414.849	3.156	30	40	HGEB	
Cc1cc2ccccc2n1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35361660	SIXFRILJVBZOPY-UHFFFAOYSA-N	410.499	3.059	30	40	HGEB	
Cc1onc(-c2ccccc2)c1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35421815	HHKBAQZLOZRDHC-UHFFFAOYSA-N	424.482	3.373	30	40	HGEB	
O=C(NCCCn1nc2n(c1=O)CCCC2)Nc1cccc(C#Cc2cccs2)c1	48278850	MDTLEVSKVNDSCK-UHFFFAOYSA-N	421.526	3.054	30	40	HGEB	
N#C[C@H](c1ccccc1)N1CCN(CC(=O)NCCCSc2ccccc2)CC1	72308153	PGWXRMONMJDTAE-JOCHJYFZSA-N	408.571	3.167	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1	102540771	ZJBVKNYYQPEMDC-WOOAAIBNSA-N	423.494	3.465	30	40	HGEB	
CN(C)c1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408538264	ZSFSFSMAOANTJX-INIZCTEOSA-N	418.375	3.373	30	40	HGEB	
C=CCOc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409405580	OPVBVIKPBKEZIA-MGBSGCIJSA-N	401.260	3.155	30	40	HGEB	
N#CC(C#N)=c1s/c(=C/c2ccsc2)c(=O)n1-c1cccc(C(F)(F)F)c1	28772848	FDNXECUCGMVEPC-GIDUJCDVSA-N	403.410	3.006	30	40	HGEB	
COc1ccc(/C=N/OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OCc1ccccc1	20858561	GZRJFEAKIDFXOE-VURXPMLHSA-N	412.486	3.261	30	40	HGEB	
C[C@H](Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1	23039752	NUERQPNXHVDKLZ-INIZCTEOSA-N	412.515	3.172	30	40	HGEB	
CCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C	1863444	POJYIYKYVWCIQN-QGZVFWFLSA-N	403.571	3.169	30	40	HGEB	
O=C(O)c1cccc(COc2cccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)c1	409403610	INPRYNCFMAUIJY-IDPBPBMLSA-N	416.433	3.105	30	40	HGEB	
Cc1ccc(C(=O)NN2CC(=O)C(c3nc(-c4ccc(C)cc4)cs3)=C2N)cc1	3200151	NPPZOJAETWOGNQ-UHFFFAOYSA-N	404.495	3.284	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Oc2ccccc2C#N)ccc1C	4846963	XERIOJCLPUZIRA-INIZCTEOSA-N	415.515	3.303	30	40	HGEB	
Cc1c(/C=N/c2ccc3c(c2)n(C)c(=O)n3C)c(O)n2c(nc3ccccc32)c1C#N	5490216	YELMFOJMQMILBS-BRJLIKDPSA-N	410.437	3.314	30	40	HGEB	
CCN1CCC[C@H]1CN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	13687186	VNLZJOYFADEAJJ-HNNXBMFYSA-N	402.951	3.460	30	40	HGEB	
C=CCCO[C@H](C)C(=O)Nc1ccc2[nH]nc(NC(=O)[C@@H](C)OCCC=C)c2c1	95451808	IMESTZXSWIJOGJ-HUUCEWRRSA-N	400.479	3.402	30	40	HGEB	
C=CCn1c(S)nc2cc(C(=O)NC3(c4ccc5c(c4)OCO5)CC3)ccc2c1=O	101738478	ZWZNIIQMFHLCKU-UHFFFAOYSA-N	421.478	3.019	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1	409014020	DMMIHBBUJWZYDM-XDHOZWIPSA-N	413.389	3.493	30	40	HGEB	
Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4ccc(C#N)nc4)CC3)n2)s1	1888900949	JRKHSPBEYGKRIX-UHFFFAOYSA-N	406.515	3.167	30	40	HGEB	
C[C@@]1(/C=N\N=c2\[nH][nH]/c(=N/N=C\[C@@]3(C)CCC=CO3)c3ccccc23)CCC=CO1	4946382	IIIUVQDDJAPYDT-RDWWFAQVSA-N	406.490	3.435	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	6658956	DMSKTFYHRHNVTD-ZSBAHVMLSA-N	420.600	3.297	30	40	HGEB	
N#Cc1ccccc1-c1ccccc1C(=O)OCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1	6852636	ZZEKFERNHSCQLF-UHFFFAOYSA-N	412.405	3.190	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(CC(C)C)c3nc12	18212720	XFWKZIKYUVUYBR-NCELDCMTSA-N	417.494	3.288	30	40	HGEB	
COc1ccc(CN2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)cc1F	32739415	DJBBFRUDFVCXDQ-UHFFFAOYSA-N	422.460	3.356	30	40	HGEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N(C)Cc2ccc(N(C)C)cc2)cc1	40121813	FUDCLVFYILEJAQ-UHFFFAOYSA-N	416.547	3.223	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	101303853	MCEMUTMMEUGTIR-NMYYYKRWSA-N	407.344	3.251	30	40	HGEB	
O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1	409137899	XCLXRBXYZYMRNL-ZSOIEALJSA-N	403.803	3.354	30	40	HGEB	
C=CCN1C(=S)N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(C)on2)=C1C	10354452	IKQKJDPHVDEWFE-KRWDZBQOSA-N	413.459	3.221	30	40	HGEB	
Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccc(F)cc3)CC2)nc(C(C)C)n1	12783928	MHTGLHDYKZJNBA-UHFFFAOYSA-N	424.524	3.116	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	13555136	VAALHCITPYDXEV-NMQZXRHPSA-N	420.943	3.184	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1	16675727	FMFULUPKEATSJR-XSMWBRNHSA-N	421.409	3.395	30	40	HGEB	
CN(CC(=O)Nc1ccccc1SCCC#N)S(=O)(=O)c1ccc(F)cc1	95953517	TVZUGKBAFHVQMI-UHFFFAOYSA-N	407.492	3.091	30	40	HGEB	
CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1	100216247	FYVLLZRJYJSJFX-ZPZBNPFISA-N	410.470	3.288	30	40	HGEB	
Cc1cccc(C)c1N1C(=O)C[C@@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O	113561629	VBRARHXQYMRLLW-MRXNPFEDSA-N	417.494	3.326	30	40	HGEB	
Cc1ccccc1S(=O)(=O)N=C1C=CC(=NS(=O)(=O)c2ccccc2C)C=C1	834412	LUUWQZOZCXDOSU-UHFFFAOYSA-N	414.508	3.389	30	40	HGEB	
Cn1c(Cn2cnc(Cl)c2Cl)nnc1Sc1ccc(C#N)cc1[N+](=O)[O-]	2158137	XSLRIARNKJHXSZ-UHFFFAOYSA-N	410.246	3.298	30	40	HGEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1c(F)cccc1Cl	6143380	OQGNHMQACFKDBT-LSFURLLWSA-N	417.828	3.299	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)s1	6812773	CPPDUWGPUWIKGY-HNNXBMFYSA-N	405.545	3.351	30	40	HGEB	
CCOc1cc(/C=N\NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1O	36623626	BTSSDSGEPQSKEZ-ZDLGFXPLSA-N	413.293	3.174	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	101314450	RVIPPBSZYFCKID-INGRWJPNSA-N	405.328	3.005	30	40	HGEB	
C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N1CCOCC1	408561259	ZVERDQNVPYGGIX-UHFFFAOYSA-N	408.527	3.159	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c([N+](=O)[O-])c1	408718859	AQUVQAOTFPGBIF-ODJIBILLSA-N	407.382	3.004	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1cccc(C(=O)O)c1	409014462	PKICAEUXGSSMNQ-ABOWTNAYSA-N	413.455	3.048	30	40	HGEB	
CCc1ccc([C@H](C#N)NC(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)cc1	569034877	GJEMIFNKNSLAAW-YADHBBJMSA-N	406.461	3.298	30	40	HGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCCCC1	12421066	QQSVFTBLWUJWQU-UHFFFAOYSA-N	400.504	3.378	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](CC(=O)O)S/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1	59475397	SGKPLCOJOBMLLG-ZWHRXLKRSA-N	412.427	3.216	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@@H]2[C@H](C1)CN(C)[C@H]2c1ccccc1	106920860	IUFBFCXCBJDTAV-WDYCEAGBSA-N	410.543	3.113	30	40	HGEB	
COc1cc(/C(C)=N/Nc2ccc(S(N)(=O)=O)cc2)ccc1SC(F)F	58194832	WAFZRPIYJQBMRZ-KEBDBYFISA-N	401.460	3.493	30	40	HGEB	
Cn1c(Oc2ccc(-c3ccc(Br)cc3)cc2)c(C#N)c(=O)n(C)c1=O	14218406	DWJNOSUXHBUXOO-UHFFFAOYSA-N	412.243	3.177	30	40	HGEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199532	XLURSCZBFBZUMZ-BZNIZROVSA-N	409.442	3.222	30	40	HGEB	
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2	20673785	SFRKIPGVRWNKHZ-INIZCTEOSA-N	411.893	3.113	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(c4ccc(Br)cn4)C[C@@H]3C1)CCC2	2298212776	NPMHVUXRIQJVLA-HZPDHXFCSA-N	410.319	3.172	30	40	HGEB	
N#Cc1ccc(-c2ccc(OCC(=O)N3CCN(C(=O)c4ccco4)CC3)cc2)cc1	5407116	RKXGYEWIDJWPPD-UHFFFAOYSA-N	415.449	3.182	30	40	HGEB	
COCCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N\c1ccccc1	9311529	HHAANUJPHHKSRP-ZIGJTDFESA-N	422.510	3.127	30	40	HGEB	
COc1ccc(-c2nnc(S[C@@H](C)C(=O)N(CCC#N)c3ccccc3)n2N)cc1	9729777	KDPTWZWAZUXTLD-HNNXBMFYSA-N	422.514	3.095	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O	16903608	KKJFWXMDKALAHT-OALUTQOASA-N	405.498	3.287	30	40	HGEB	
CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12	257349939	STRVISVTXRNZIB-TZNFFRQESA-N	402.487	3.028	30	40	HGEB	
COc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O	409344128	GRAXFUXSNIFZCR-PDGQHHTCSA-N	423.450	3.273	30	40	HGEB	
O=C1CSC(=S)N1/N=C\c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409348746	PDCQBPOSFRBTDH-IUXPMGMMSA-N	418.412	3.490	30	40	HGEB	
Cc1nc2ccc(C(=O)N3CCN(C/C(O)=N/Cc4ccccc4)CC3)cc2nc1C	32883783	NGMHTKMFLRAKRK-UHFFFAOYSA-N	417.513	3.161	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	100200720	KZKKWYQBWMMMGH-WNCDHPOCSA-N	416.433	3.120	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309307	ZADVFRMQSTYBQD-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1	102928715	FLGRHKODIOTUGV-YDJIHCHBSA-N	421.453	3.305	30	40	HGEB	
O=C(CSc1nnc(COc2ccccc2Cl)o1)N/C(O)=N/Cc1ccco1	3364736	DAVMYYYNEZBVKM-UHFFFAOYSA-N	422.850	3.218	30	40	HGEB	
C/C(=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1)c1cccc([N+](=O)[O-])c1	408726836	VJMXQBJWHCTOOF-YSMPRRRNSA-N	418.461	3.382	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC	408798857	GGSFMRXZWYLCMQ-QGOAFFKASA-N	418.449	3.381	30	40	HGEB	
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)sc2c1CCCC2	409412017	PRZBEAZDENMIKB-UHFFFAOYSA-N	413.499	3.093	30	40	HGEB	
C=CCN1CN2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O	36641816	DNYQZYXSQHGQSP-WMZHIEFXSA-N	403.482	3.487	30	40	HGEB	
C=CCN(CC=C)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C	32829520	ANGRSARWDSRUES-NRFANRHFSA-N	416.522	3.178	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccsc1	13568015	MJFSELGUGKYZMK-JGFGOQIWSA-N	403.500	3.314	30	40	HGEB	
CCOC(=O)C/C(=N\Nc1ccccc1[N+](=O)[O-])NC(=S)Nc1ccccc1	16682261	NAOGOOGOFBRQSL-UHFFFAOYSA-N	401.448	3.260	30	40	HGEB	
CCCCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)[C@@H]1C(C)(C)CC[C@H]2O	2048392575	GQVCMEYOBHGNQB-WETGYZRLSA-N	408.535	3.290	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1	12970076	UYHYEBJJFLUVGL-SFHVURJKSA-N	405.385	3.407	30	40	HGEB	
O=S(=O)(c1ccc(/N=C/c2ccc(Br)cc2)cc1)N1CCOCC1	672335	GBUKCMVIAZYNKQ-CPNJWEJPSA-N	409.305	3.221	30	40	HGEB	
CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N	3450596	YFVOARQSCFEZCN-UHFFFAOYSA-N	411.483	3.491	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@]3(C[C@@H](COCCCCC)OC3=O)C(=O)O2)cs1	4112354	DBUYRAXJGMLGTE-GKCIPKSASA-N	408.520	3.412	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1	4312060	PIHRCBASQLZBSE-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1	4718079	GAHULNJWPSALHB-SELNLUPBSA-N	419.477	3.489	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cccnc1	5799417	WALLIZSZLAECFW-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
Cc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)on1	12943348	ZFKDYCDDWSDJTH-UHFFFAOYSA-N	417.450	3.285	30	40	HGEB	
C=CCn1c(=O)c(CCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2cc(C(F)(F)F)ccc21	13607650	ZRSRDPBWMBXEKB-OKILXGFUSA-N	423.435	3.170	30	40	HGEB	
CC(=O)/N=C1/NC(=O)/C(=C/c2cc(Cl)cc(Br)c2OC(C)=O)S1	13895877	YRPHLQBMQSLKMG-WCIBSUBMSA-N	417.668	3.134	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1	20028997	VYDRJZSBHAVLJT-WQFPPAFTSA-N	403.500	3.233	30	40	HGEB	
CCc1n[nH]c(=S)n1/N=C/c1cc(I)c(OC)c(OC)c1	62683851	UTPKEMDFOVMENC-VIZOYTHASA-N	418.260	3.007	30	40	HGEB	
N#Cc1cccc(NC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccccc2)c1	225997164	ZQCQXHCMHYNOKY-UHFFFAOYSA-N	419.506	3.430	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OC	409030206	CSQQXGYJVXDCET-LCYFTJDESA-N	411.321	3.442	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	12080514	JUEXVFMMCCZQMQ-UJKMTWAASA-N	419.440	3.235	30	40	HGEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)O	19904638	VOYFRXGXZLYACA-SFHVURJKSA-N	415.829	3.402	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccncc1	19972615	SWKDMCAXFFPLAU-OAQYLSRUSA-N	423.513	3.319	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)C(CC)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32505341	XPPUTHFBNJMULR-NNGLLJABSA-N	410.561	3.123	30	40	HGEB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@@H]2C[C@@H]3C[C@@H]2C=O)cc1	101262103	CNBSFPUPNCMFJA-NHOPFSRNSA-N	401.509	3.300	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C	103887086	QBKMOBGMYGHQEA-MRJHHRETSA-N	424.497	3.083	30	40	HGEB	
C=C(C)C(=O)Nc1ccc(N2N=C(C)/C(=N/Nc3ccc(N(C)C)cc3)C2=O)cc1	104223590	WDIYXXWTRJWTAH-QQTULTPQSA-N	404.474	3.458	30	40	HGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)n1	959201	VLHBGLBYGRCKJI-UHFFFAOYSA-N	407.455	3.018	30	40	HGEB	
CCOc1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	4478045	PBQHBZBHRFIHDR-XQNSMLJCSA-N	419.489	3.297	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	5196518	ZRCJIBBFNRIWHA-DEVJVQBNSA-N	406.451	3.107	30	40	HGEB	
COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1	5238293	DNVOQHGFFWSLOM-UHFFFAOYSA-N	406.467	3.356	30	40	HGEB	
O=C(N/C=N/OCc1c(Cl)cccc1Cl)C1CCN(c2ncccn2)CC1	5248579	SAFZJYQYOXHNQC-UHFFFAOYSA-N	408.289	3.276	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2C(F)(F)F)cc1	5813325	DKOYXVWZSZRRLA-UHFFFAOYSA-N	405.332	3.353	30	40	HGEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccco3)nc(-c3ccco3)c2CO1	12325012	ZELVDUPAHRNGTR-UHFFFAOYSA-N	407.426	3.353	30	40	HGEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1	15228150	LBBMUPKRLNLZOC-VOVWPHFWSA-N	410.429	3.324	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccncc1	20150178	SSQNAQXEDLDPTD-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2)c1cccs1	85412739	UNIGKIFDNFRPDE-FZKQIMNGSA-N	413.451	3.234	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(C)ccc21	100875081	JXFGGXQCKPTWIV-FCQUAONHSA-N	403.463	3.039	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	101314446	RVIPPBSZYFCKID-BHQQRDBZSA-N	405.328	3.005	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1OCC	222356481	VSXSWWHUESONNS-STDMDCTGSA-N	424.884	3.138	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	409407192	LQABIGUYVQVORN-OGCKGYDTSA-N	407.382	3.004	30	40	HGEB	
c1ccc2c(c1)OCCCCCN/C(=N/CCCN1CCOCC1)c1cccnc1O2	643572040	ZHXHDQDODKAJOE-UHFFFAOYSA-N	424.545	3.495	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1	2487007	GZBGQJKVSXWYIW-IBGZPJMESA-N	416.499	3.091	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5408519	BFHMAPBOAGGVDZ-VBKZILBWSA-N	411.454	3.058	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2cccc(C#N)c2)s1)C1CC1	8392192	QHHAPBWUCQJQKZ-LLVKDONJSA-N	401.517	3.434	30	40	HGEB	
C#CCOc1ccc([C@H]2CC(=O)Nc3c2cnn3Cc2ccc3c(c2)OCO3)cc1	15085662	YTAKQGXHLQERNO-GOSISDBHSA-N	401.422	3.146	30	40	HGEB	
C=CCN1CN2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	36641822	DNYQZYXSQHGQSP-XXBNENTESA-N	403.482	3.487	30	40	HGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	102879721	GAWYBPJDGUBGAV-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	169331456	QIKAXQVLNLCFNZ-RPWUMBJJSA-N	403.394	3.242	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)cc2)cc1	224871710	CGOVVXNAWCCXGQ-UHFFFAOYSA-N	405.472	3.018	30	40	HGEB	
CS(=O)(=O)Nc1ccc(C(=O)CSc2nc3ccccc3n2CCC#N)cc1	6610507	KYNVSWOWWLHEKA-UHFFFAOYSA-N	414.512	3.296	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	9374128	JYOCBOZYLLLUCE-FQEVSTJZSA-N	409.438	3.182	30	40	HGEB	
N#Cc1cc(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nc1N	18227781	MEPWPTQOSRCJIL-UHFFFAOYSA-N	408.512	3.340	30	40	HGEB	
C=CCOc1ccccc1CN1CCN(CC(=O)Nc2cccc3nsnc23)CC1	22923498	YHASBBJKJRMJFG-UHFFFAOYSA-N	423.542	3.012	30	40	HGEB	
CN1C(=O)/C(=C\c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150900	DUKSESMRBNVMEY-NMSSZPRHSA-N	423.494	3.098	30	40	HGEB	
Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N\N=C\c2ccccc2O)NC1=O	3281489	ZZTFSALRZGLHTP-PPAWOMOGSA-N	416.890	3.304	30	40	HGEB	
CCSc1nc2n(n1)[C@@H](c1ccc(OC)c(OC)c1OC)C1=C(CCCC1=O)N2	4436213	LCKHMQBBMNLYMP-INIZCTEOSA-N	416.503	3.438	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	6222288	CWQOSUHKFATQNP-VUUXHMSQSA-N	404.425	3.308	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1	17112671	HKYFOPXKTRLTLF-HXUWFJFHSA-N	411.454	3.324	30	40	HGEB	biogenic
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)nc3ccccn3c2=O)cc1OC	96113932	KKZWWGKKDSLLGG-INIZCTEOSA-N	424.453	3.059	30	40	HGEB	biogenic
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859932	XTVOTMIKNNFGTC-ILCKISKLSA-N	414.439	3.257	30	40	HGEB	
N#CCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21	108065876	VLEWIVDFFQDQEZ-PDGQHHTCSA-N	408.483	3.214	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1	224902216	YMWPVOQGYCQGCH-UHFFFAOYSA-N	422.890	3.466	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408744057	YJYQTHVMCTYVJD-UMXKZIAQSA-N	416.846	3.323	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC)c(OC)c2)S1	409089703	JREGDOXGBQAXJZ-VBKFSLOCSA-N	419.499	3.442	30	40	HGEB	
Cc1ccn2ncc(C#Cc3cccc([C@@H]4CN(C(=O)OC(C)(C)C)CCO4)n3)c2n1	2037843820	KDCJZPIAFWZGQB-FQEVSTJZSA-N	419.485	3.141	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C[C@H](C)O1	4846086	JMTMILMEJLDPET-JENIJYKNSA-N	415.497	3.167	30	40	HGEB	
COc1cc(C(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc(OC)c1OC	4881260	SESFEZQDHGEROL-UHFFFAOYSA-N	420.469	3.283	30	40	HGEB	
CSc1nc(C2CC2)cc(C(=O)OCc2cc(=O)n3cc(C)ccc3n2)c1C#N	10711475	WFAGNIHXYZADMY-UHFFFAOYSA-N	406.467	3.226	30	40	HGEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(Cl)cc2)cc1	17091248	CLVXISYPCKBBJW-SRZZPIQSSA-N	417.878	3.001	30	40	HGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	14515584	PGFDAEDGDIDLCA-ZDUSSCGKSA-N	421.375	3.321	30	40	HGEB	
C[C@@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C#N)cc1	7433767	YWJPXDSSUJIRKY-SZMHJPNOSA-N	423.513	3.151	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	220454499	QSGTXOKXRINRIP-CYBMUJFWSA-N	410.442	3.323	30	40	HGEB	
C=CCNc1nnc(SCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)s1	5783158	QFLTVSBNIFOTOP-UHFFFAOYSA-N	407.565	3.023	30	40	HGEB	
N#Cc1ccc(C(=O)NC2CCN(C(=O)c3c[nH]nc3-c3ccc(F)cc3)CC2)cc1	49406892	LTTIZGZULIPDNJ-UHFFFAOYSA-N	417.444	3.122	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O	4251468	FHVSYSAPBYIOEG-MRXNPFEDSA-N	407.518	3.213	30	40	HGEB	
Cc1cc(=O)oc2cc(O[C@@H](C)/C(O)=N/CCCN3CCCC3=O)c(Cl)cc12	5271930	QXYOMNBFHQEYID-ZDUSSCGKSA-N	406.866	3.491	30	40	HGEB	
COC(=O)c1ccc(COc2cccc(/C=N/n3c(S)nnc3C(F)F)c2)o1	8486627	FDPOELIFTONNDK-DNTJNYDQSA-N	408.386	3.345	30	40	HGEB	
Cc1cccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	13577315	XGQSEEDPKJAPDT-INIZCTEOSA-N	403.467	3.017	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1	13730356	UCTOVHZEKRWELH-HXUWFJFHSA-N	420.444	3.350	30	40	HGEB	
C=CCN(Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)[C@H]1CCS(=O)(=O)C1	15075636	RJHKYWAFZBLHJR-ZDUSSCGKSA-N	424.906	3.207	30	40	HGEB	
Cc1noc(C)c1COc1cccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)c1	22898353	LAKGCWYOTPFZES-UHFFFAOYSA-N	417.469	3.100	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	102557234	VMTQLIWFPSUTBF-NHFXJNLRSA-N	408.454	3.105	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)c2c(Br)cnn2CC)c(C#N)c1C	2487599	XLAJYSLBQBKFCO-UHFFFAOYSA-N	411.281	3.336	30	40	HGEB	
CCN(CC)C(=O)CSc1nnc(SCC(=O)Nc2cccc(C#N)c2)s1	32947353	JBTBEQXEAQPHQA-UHFFFAOYSA-N	421.573	3.101	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	101311377	ZRCJIBBFNRIWHA-HKLFTGHQSA-N	406.451	3.107	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310606	KKZWFEOEJJNDSV-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3ccccc3c2=O)nc1	6107301	FZHBHRIPMYHDIG-UHFFFAOYSA-N	419.510	3.134	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\NN=C(c3c[nH]c4ccccc34)CS2)c1	5929935	KYJYKIDHBJAJIV-UHFFFAOYSA-N	413.528	3.146	30	40	HGEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCCO2	9969646	BOXVETIIUPBYJO-HXUWFJFHSA-N	418.405	3.224	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33936459	SSZPPJHOBCENFV-LWLIDHTLSA-N	415.461	3.392	30	40	HGEB	
C=CCn1c(S)nc2cc(C(=O)NCCOc3cccc(Cl)c3)ccc2c1=O	40113615	RWYXGUNRZGEKDY-UHFFFAOYSA-N	415.902	3.333	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1F)C3=O)CN(CCN1CCOCC1)CO2	95916639	RCMRAQSLDMBXSY-BKUYFWCQSA-N	424.472	3.234	30	40	HGEB	
COc1cc(C=Nn2c(S)nnc2-c2ccc(C)cc2)cc(OC)c1OC(C)=O	253616991	NRJWKPUCUCEQGC-UHFFFAOYSA-N	412.471	3.367	30	40	HGEB	
CCN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1	226362883	XVGVUMSCMLCQLC-UHFFFAOYSA-N	403.442	3.252	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OC	12185913	WAEKELXYSBBWLA-GOSISDBHSA-N	405.502	3.020	30	40	HGEB	
CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@@H]2C(=O)O)n1	8382728	FRENKWFXKSTOMI-GFCCVEGCSA-N	415.437	3.437	30	40	HGEB	
COC(=O)C(C(=O)CSc1nncn1-c1ccccc1C)=C1Nc2ccccc2N1	10244022	ZRJQEHUWZGKRQG-UHFFFAOYSA-N	421.482	3.159	30	40	HGEB	
COC(=O)c1ccc(CN/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1	14543843	JIVGNQFABXTEGU-UHFFFAOYSA-N	408.479	3.399	30	40	HGEB	
CC(C)CCN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O	17113071	TWOKNCTYLPMWMI-QGZVFWFLSA-N	416.543	3.105	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	18219590	XDDSDQYPVMGEKP-KRWDZBQOSA-N	416.478	3.340	30	40	HGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313403	KRPGDJGEQLAZSR-JBCNATCCSA-N	424.472	3.374	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1	102706260	YHKCAJNMQJEOPH-NHFXJNLRSA-N	412.486	3.440	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)CO)cc1	225644178	CGOCPOQNRPWDFA-OKZBNKHCSA-N	406.301	3.200	30	40	HGEB	
COC(=O)COc1ccc(Br)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1	408910896	LVBFGSLNRUOHLL-NVMNQCDNSA-N	408.208	3.355	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]3C2=O)C42CC2)cc1Br	1181944	RYZLDYYLFYBHJY-LOLMNJFVSA-N	414.303	3.046	30	40	HGEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2308039	NBIGZYNDEVHERQ-KRWDZBQOSA-N	421.888	3.390	30	40	HGEB	
C=CCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2361226	KDCNUKGXJRZMFS-LJQANCHMSA-N	413.481	3.293	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC	6238893	PYOPWMOZDXPCQK-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2	9944514	YWUTWXVMECWRTA-NEPJUHHUSA-N	419.576	3.383	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1Br	15887118	BYORUUZKDUXRKG-UHFFFAOYSA-N	422.304	3.172	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nnc1-c1cccnc1	32579395	FORSKRWZPGVHLQ-UHFFFAOYSA-N	401.521	3.232	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1cccc(NC(=O)c2ccc3ccccc3n2)c1	43270653	BSYIEIDWFXQYOX-HIXSDJFHSA-N	408.483	3.300	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1	104205254	UUAQEXGIPBESGC-HVESIFNPSA-N	407.451	3.481	30	40	HGEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12	1271257	RURBUSXXXQOGQV-LFWZTCNZSA-N	402.458	3.283	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccc1	4965228	FWVAGYGFKWLIAL-IBGZPJMESA-N	410.474	3.363	30	40	HGEB	
COc1cc(C#N)ccc1OC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	9283773	YYHVSUOTGDZOPP-UHFFFAOYSA-N	419.414	3.163	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2)cc1OC	18198911	NELNQQDXELSOAU-BTYIYWSLSA-N	417.469	3.293	30	40	HGEB	
C#CCOc1c(Cl)cc([C@H](c2c(O)n[nH]c2C)c2c(C)n[nH]c2O)cc1OCC	20060512	ACSDSZULKUQNKT-UHFFFAOYSA-N	416.865	3.405	30	40	HGEB	
CCN(CC)c1ccc(/C=N/c2cccc(S(=O)(=O)N3CCOCC3)c2)c(O)c1	103061820	QPYXLGAADLOIHT-CJLVFECKSA-N	417.531	3.010	30	40	HGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC#N)cc1	409341037	DFICUTVAWSJLPB-UHFFFAOYSA-N	413.437	3.294	30	40	HGEB	
COc1cc(/C=N\n2c(S)nnc2-c2ccc(C)cc2)cc(OC)c1OC(C)=O	6032844	NRJWKPUCUCEQGC-NHDPSOOVSA-N	412.471	3.367	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3cccnc3)c1=O)=N2	6189096	LCTOQPWKZLYKSS-ZMUHTPIZSA-N	421.909	3.017	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCCn3ccnc3)c(=O)oc2c1C	6624078	YBXZSKDLVZBFLV-UHFFFAOYSA-N	409.486	3.310	30	40	HGEB	biogenic
CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1ccccc1C#N	7995962	NKRNXUNUNNFOQO-DEOSSOPVSA-N	417.465	3.237	30	40	HGEB	
COC(=O)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1	9042042	UIJHXKBCJUBFQU-UHFFFAOYSA-N	420.450	3.238	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9122783	DKJUJYTUNFEKGR-YVEFUNNKSA-N	414.439	3.414	30	40	HGEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C2/CCSC2)c([N+](=O)[O-])c1	21360876	DHFVFAAIQFDPSB-PDGQHHTCSA-N	422.488	3.309	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2Br)CC1	70462104	UHBQRWQSOOMWDS-UHFFFAOYSA-N	415.247	3.191	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200098	SSOHBSMLZMYBDC-WLNQXBNISA-N	416.433	3.120	30	40	HGEB	
CCN1C(=O)[C@@H]([C@@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1	100298670	FFUSQXIHLGOTCL-XSWUKWCZSA-N	402.447	3.297	30	40	HGEB	
N#Cc1cc2c(nc1N1CCC(Cn3nc4c(cc3=O)CCCC4)CC1)CCCC2	585500376	IGJJHMMWFUTPPS-UHFFFAOYSA-N	403.530	3.184	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccccc1)c1ccccc1F	4965241	XMFZRCOVQIZYDV-IBGZPJMESA-N	410.474	3.363	30	40	HGEB	
Cc1cc(NC(=O)[C@H](C)SCC(=O)O[C@H](C)/C(O)=N/c2cccc(C#N)c2)no1	6361510	JYQMYGBGOGYFRQ-OLZOCXBDSA-N	416.459	3.135	30	40	HGEB	
CCn1c2ccccc2c2nnc(N/N=C/c3ccc(OC)c(OC)c3C(=O)O)nc21	8926443	FGSFSKYBXUFFAZ-SSDVNMTOSA-N	420.429	3.161	30	40	HGEB	
C/C(=N/N=C(N)N)[C@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	17214987	HIEQIOSESZOSHU-KQBNZFRXSA-N	402.587	3.121	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccc([N+](=O)[O-])c2)C3=O)CC1	20517758	VTHREVSKWPCIHI-MOSHPQCFSA-N	409.442	3.054	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635295	ZIGAWRSTZJBBLP-QTTXMIHLSA-N	404.916	3.271	30	40	HGEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	107916267	MKOHZQBEUIYAHW-KGZGNQSESA-N	404.422	3.264	30	40	HGEB	
COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1	409009402	FHXFCUJBBVMRQM-FSJBWODESA-N	421.413	3.462	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102509112	SGOOHTCWUHRINS-YDJIHCHBSA-N	423.469	3.277	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)cc2OC)C3=O)CC1	22575532	QHWMDMQFBRVTOJ-XKZIYDEJSA-N	424.497	3.163	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1	103954778	IXRCIXMGTBZZDE-MRJHHRETSA-N	424.497	3.493	30	40	HGEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2368937	DHCKONZIZZXZQT-LGJNPRDNSA-N	401.474	3.220	30	40	HGEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cccc(C(F)(F)F)c2)cc1	12978949	DZFPYPWNQSERBV-UHFFFAOYSA-N	412.389	3.254	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)cc1	6670346	XZQDMENULLOFLM-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccccc1Br	408528544	BMRJQFFHABDXKF-SNVBAGLBSA-N	404.195	3.190	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(N3CCCCC3)nc1=O)N2	20673951	OSCHWBMOYSFWLQ-KRWDZBQOSA-N	421.457	3.233	30	40	HGEB	
C=CCN1CN2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O	36641820	DNYQZYXSQHGQSP-AUSIDOKSSA-N	403.482	3.487	30	40	HGEB	
CSc1ncc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cn1	585295348	WDNGLNGXXSBTJY-UHFFFAOYSA-N	423.571	4.045	30	40	HGEB	
C#CCN(Cc1ccc(C)cc1)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	58005023	NGYQTFINWKNBNI-UHFFFAOYSA-N	410.539	3.445	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)cc1	718957	DMLPLUWWSCGHSP-OAQYLSRUSA-N	424.472	3.045	30	40	HGEB	
Cc1cc(C)cc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	113564336	LRTBCZWYFCEFGX-QGZVFWFLSA-N	417.494	3.326	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccc(F)c1	20309190	GQCJEEDRFWKYBC-GOSISDBHSA-N	418.852	3.325	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F	4965242	XMFZRCOVQIZYDV-LJQANCHMSA-N	410.474	3.363	30	40	HGEB	
COc1cccc(/C=N/Nc2[nH]c(=O)nnc2C)c1OCc1c(F)cccc1Cl	6143387	SCHFLFBFJXNTOD-LSFURLLWSA-N	417.828	3.299	30	40	HGEB	
Cc1ccc(Cn2ccs/c2=N\C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	12881079	UPDROGIPJJPQBT-LVWGJNHUSA-N	406.511	3.143	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1	13127695	DNMQGRSOFVOOCC-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	17967727	NKXPPEADFFCRSU-HTSCIXTASA-N	422.572	3.267	30	40	HGEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3ccc(CO)o3)C2)c1	20503310	BQSXSJOMIHEFEA-PKOBYXMFSA-N	401.466	3.092	30	40	HGEB	biogenic,in-vitro
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	39578184	FVHBMEMWYFJXSZ-FQEVSTJZSA-N	401.369	3.006	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	102612985	OJEXABLRYPURKZ-NJOYMBDGSA-N	414.552	3.311	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1	102799543	IAVZGHGDOCTSOX-DRIIDJKOSA-N	411.429	3.435	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218052952	VHOKFUOHKAMLTC-KNKQGSTJSA-N	415.511	3.397	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1	220340434	PVSABHHNGCTLAB-INIZCTEOSA-N	418.515	3.362	30	40	HGEB	
COC(=O)c1ccccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408842829	BZLZVBOZQNKJCX-ZVHZXABRSA-N	405.454	3.037	30	40	HGEB	
COC(=O)c1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409354519	GXWKQRRZJVTMDZ-UHFFFAOYSA-N	416.437	3.178	30	40	HGEB	
COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1O	5335829	NKIQANPBOHPMQZ-DUXPYHPUSA-N	404.216	3.390	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9041535	DKJUJYTUNFEKGR-SJKOYZFVSA-N	414.439	3.414	30	40	HGEB	
Cc1c(/N=C2\SCC(=O)N2/N=C/c2ccccc2)c(=O)n(-c2ccccc2)n1C	13496627	WKNMTRBCTAPVRC-ISURTVLTSA-N	405.483	3.081	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1	15894572	QKWSYBFPWLSBEI-WWTZIWLLSA-N	405.328	3.005	30	40	HGEB	
COCc1cc(C)nc(N/N=C\c2cc(Br)c(O)c([N+](=O)[O-])c2)c1C#N	32115778	WCVPXDVLRYYWDQ-GXHLCREISA-N	420.223	3.230	30	40	HGEB	
C#CC(CC)(CC)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)[C@@H](C)CC	32745128	VQVSSYJCCSJGAB-HNAYVOBHSA-N	420.937	3.336	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225075379	CRKMKUTZDOUQOH-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408808756	NFCYTXUUGVHZLC-SFQUDFHCSA-N	410.813	3.027	30	40	HGEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1	409050535	WTSFEAISFBMBQS-UYOCIXKTSA-N	418.269	3.145	30	40	HGEB	
C/C(=N\NC(=S)Nc1c(C)n(C)n(-c2ccccc2)c1=O)c1cccc([N+](=O)[O-])c1	706825	CJXRVAGGSICFIM-LPYMAVHISA-N	424.486	3.103	30	40	HGEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	2254296	KJYVCCPDWRQQML-DHRITJCHSA-N	402.458	3.284	30	40	HGEB	
COCCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nc2ccccc21	5902602	FBSWDNONZOUUJX-UHFFFAOYSA-N	405.483	3.208	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	17180281	FICMTHUULJFFBT-OAQYLSRUSA-N	424.497	3.152	30	40	HGEB	
CC(=O)N1CCN(c2oc(-c3ccc(COc4cccc(C)c4)o3)nc2C#N)CC1	33011630	OHSLUYNDAKSJBH-UHFFFAOYSA-N	406.442	3.362	30	40	HGEB	
C=C(C)CN1CCN(C(=O)Nc2sc3c(c2C(=O)OC)CC(C)(C)OC3)CC1	57151382	CQHBJSYUXUINOJ-UHFFFAOYSA-N	407.536	3.112	30	40	HGEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)CCCn1ccnc1)Cc1ccccc1O2	72394475	IVGLNYHUZFKYEB-XMMPIXPASA-N	408.546	3.495	30	40	HGEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccccc3Br)CC2)cc1	96972186	SVLAOVOQGAWFLZ-IBGZPJMESA-N	414.303	3.480	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102928301	ARBSCXNVWJZPKW-LFVOPCPISA-N	410.426	3.361	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1	102929639	SWQPYBNCHYACCS-JXQDGVRSSA-N	411.429	3.435	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102930912	GRDDLBHKOHOWJZ-IBOXJLQUSA-N	422.422	3.381	30	40	HGEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2	224844304	HGDJEYBQFAGHJM-UHFFFAOYSA-N	417.483	3.324	30	40	HGEB	
CCOc1cc(/C=C2/C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccc(C)cc1	408938730	RHJGFLHAADUZRX-GZTJUZNOSA-N	401.440	3.478	30	40	HGEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc21	409178625	NIFBGUTYOPYQJW-RJWZHDTRSA-N	419.481	3.044	30	40	HGEB	
CCOCCCn1c(SCC(=O)Nc2ccccc2C#N)nc2ccccc2c1=O	3302211	RIZGFRFFPCOQAS-UHFFFAOYSA-N	422.510	3.426	30	40	HGEB	
C[C@@]12C(=O)N(/N=C/c3cccc(Cl)c3)CC(=O)N1CCc1c2[nH]c2ccccc12	4045071	XBQPKSCVILVWBU-XUHCNCODSA-N	406.873	3.298	30	40	HGEB	biogenic
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cccc(C(F)(F)F)c1	4476359	LVJVKQGMDAORCP-HNNXBMFYSA-N	411.376	3.186	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3ccccn23)n(Cc2ccco2)c1C	5315785	GKYFLZJBHPJVRX-UHFFFAOYSA-N	406.471	3.391	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	5885000	NYHDITIENBCKDG-GHNGSUTGSA-N	418.877	3.233	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)c1	6669763	RXZZEHZAPWASIO-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1	17124711	ZVGNCGNVNCCMFW-LJQANCHMSA-N	422.485	3.074	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	19532189	OIROYZCNVXIBDS-LJQANCHMSA-N	419.529	3.410	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19925620	SEOYYJKYOLMENR-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1	20230318	NYWDHAOOVCQIHA-FQEVSTJZSA-N	410.470	3.293	30	40	HGEB	
N#Cc1c(NC(=O)CCCN2C(=O)NC3(CCCC3)C2=O)sc2c1CCCCC2	32738044	GAKKBPSTWDBBQH-UHFFFAOYSA-N	414.531	3.472	30	40	HGEB	
C#CCOc1cccc(NC(=O)C(=O)N2CCC[C@@H]2c2nc3ccc(C)cc3[nH]2)c1	72273333	ORWLGOPWBLBHTB-HXUWFJFHSA-N	402.454	3.186	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1cccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c1	408721231	FLCWOLQRTTWCRW-GCJKJVERSA-N	416.543	3.365	30	40	HGEB	
CO/N=C/NC(=O)c1cc(C(=O)[C@@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1	3105495	LALSMJIXVVRFIF-QMMMGPOBSA-N	402.760	3.388	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)cc1C	4312474	SSSAQSDWIMAWMV-NRFANRHFSA-N	424.497	3.239	30	40	HGEB	biogenic
N#CC1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1	5682052	SDQXCSGUTYDFSL-UHFFFAOYSA-N	405.863	3.494	30	40	HGEB	
C=CCn1cc(CN2CCc3c(nc4cc(-c5ccoc5C)nn4c3O)C2)c(C)n1	12185460	BCCQAJVYAWEIAA-UHFFFAOYSA-N	404.474	3.253	30	40	HGEB	
CC[C@H](C)N(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N	14022596	VAULMDLQNYKIPR-LBPRGKRZSA-N	401.517	3.231	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O	169690736	UXMGCSHRUMMJGB-WLTMADMPSA-N	419.275	3.085	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224843701	HAEQNIRVYYEDQS-UHFFFAOYSA-N	403.456	3.016	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)Nc3ccccc3)nnc12	3365219	BDZYGQZJGVFGON-CQSZACIVSA-N	405.483	3.350	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C	102862954	IVDBCFIYIQKXAO-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
CCc1ccc(/C=C2/SC(=S)N(CCC(=O)/N=C3\NCCS3)C2=O)cc1	1217940	MOHOFGTVKJYGPZ-SDNWHVSQSA-N	405.570	3.059	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305753	OGHLGOWHSFYRBM-YTCPRFGJSA-N	414.552	3.229	30	40	HGEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1	3236228	GSCIYKBLCRRSET-UHFFFAOYSA-N	412.471	3.407	30	40	HGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)cc1	12778190	CEOUHEKQACJQPL-UHFFFAOYSA-N	414.527	3.371	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408901712	ATQFYNVYVWSJQC-LDADJPATSA-N	422.506	3.395	30	40	HGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2c(CC)oc3ccccc23)cc1	12979198	JDSALQLZNDPKBQ-UHFFFAOYSA-N	410.495	3.179	30	40	HGEB	
COC(=O)/C=C1\S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	16805091	WJOUNUCIFCRIMK-VXKXJMSPSA-N	404.451	3.445	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cnccn1	2371727	QVUZOFSNPHMEHZ-UHFFFAOYSA-N	416.894	3.314	30	40	HGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)NCC2	4090502	XLDFRTCLDGLZMG-QNCNLXEUSA-N	408.498	3.214	30	40	HGEB	biogenic
COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	10001466	DKHZUBDMTRLVKB-IUWUEUPJSA-N	401.331	3.244	30	40	HGEB	
C=CCNC(=O)CCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccccc1	13629574	GALMQZFZVZTINC-QHCPKHFHSA-N	423.513	3.053	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(O)c(/C(=N/Nc3ccccc3)[C@H](O)c3ccco3)nc2c1	17887984	OJVZCQBOPJQJNB-RJDQKLELSA-N	405.370	3.386	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1	20149616	YCHVLMBRTWYPOP-HXUWFJFHSA-N	412.461	3.364	30	40	HGEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1	20715010	PYGAYZFSRXBYMG-SCLBCKFNSA-N	406.398	3.429	30	40	HGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2ccco2)CC1	24507357	HHNFWWRNMDOLNR-UHFFFAOYSA-N	404.388	3.319	30	40	HGEB	
CC[C@@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	95471305	UYVVYSKBVKKBGQ-ADIKODIFSA-N	401.484	3.266	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(Br)cc1	102513054	OKRUAEALOCQDLT-DPEHCCBOSA-N	406.232	3.110	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	5269096	RVIPPBSZYFCKID-PQKGRCELSA-N	405.328	3.005	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1ccc(OC(=O)c2cccnc2)cc1	5444573	VFTVHNXJDUHBRC-IBGZPJMESA-N	407.495	3.463	30	40	HGEB	
COc1ccccc1N1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1	40285883	GYSPJOHRINAFDB-QFIPXVFZSA-N	420.469	3.027	30	40	HGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)oc(=O)n3C)nc2sccc2c1=O	58192155	PTDBBNQEVWDAHW-UHFFFAOYSA-N	413.480	3.064	30	40	HGEB	
COc1ccc(Cn2c(SC[C@@H]3CO3)nc3cc(OC)c(OC)cc3c2=N)cc1	100330741	MNIGGLRMRSFAHO-HNNXBMFYSA-N	413.499	3.081	30	40	HGEB	
COc1ccccc1[C@@H]1N[C@H](c2ccccc2OC)[C@@]2(C#N)C(=N)OC(=N)[C@@]12C#N	104182049	SCHPPGPABPIECI-MTIDIVMFSA-N	401.426	3.094	30	40	HGEB	
Cc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408536592	SEHUEHUFZQZRPP-AWEZNQCLSA-N	400.232	3.359	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(N(CC)CC)c(Br)c2)C(=O)NC1=S	408903276	WWPBMKOEHOVSJL-JLHYYAGUSA-N	422.348	3.108	30	40	HGEB	
Cn1cccc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O	409101511	YQFIRXRNCFYELC-UYYVUTJPSA-N	410.543	3.351	30	40	HGEB	
CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NCCOC)c12	409146186	KBJQKYOFCJKOND-UHFFFAOYSA-N	416.477	3.429	30	40	HGEB	
CCC1=N[C@@H]2C(=O)C=C(N3CCN(c4cc(C)nc5ccccc45)CC3)N=C2S1	1096069	WBKHTPRZDRQMMU-OAQYLSRUSA-N	405.527	3.412	30	40	HGEB	
COc1cc2c(cc1OC)[C@H]1Cc3c(cnn3-c3ccc(C#N)cc3)C(=O)N1CC2	1393626	DCPNDCWNOOXJJE-LJQANCHMSA-N	400.438	3.057	30	40	HGEB	
O=C(N/C=N/OCc1ccc(Cl)c(Cl)c1)C1CCN(c2ncccn2)CC1	3041942	LGGXAPLAKOKFME-UHFFFAOYSA-N	408.289	3.276	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(C#N)cc1	5415039	OKKUMQAVSSJJIZ-KGENOOAVSA-N	415.475	3.333	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc([N+](=O)[O-])s1	12949640	QFRXEGQFKUAAFT-UHFFFAOYSA-N	422.488	3.159	30	40	HGEB	
COc1cc(OC)c(/C=N/NC(=S)NC23CC4CC(CC(C4)C2)C3)c(OC)c1	16922627	GFBXWYIOGHEYJI-WSDLNYQXSA-N	403.548	3.479	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	19582246	XHNRPNXLHMQWCR-IBGZPJMESA-N	400.425	3.495	30	40	HGEB	
COc1ccc(CNC(=S)N/N=C\c2cccc([N+](=O)[O-])c2)cc1Br	30738643	LFQAJJRRDVXHPP-GRSHGNNSSA-N	423.292	3.364	30	40	HGEB	
Cc1nc(C2CC2)nc(SCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)c1C#N	32770788	AEPUHCHEBIYMSW-LBPRGKRZSA-N	410.499	3.275	30	40	HGEB	
CNC(=O)C[C@@H]1S/C(=N/c2ccc(F)cc2F)N(Cc2ccccc2F)C1=O	32803681	OKGWZFTXNUNOQY-UAFKWENTSA-N	407.417	3.372	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1cccs1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	54333107	MLTIPHXHMBTTKL-XPGOGFAUSA-N	417.508	3.012	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1	102897338	QYSXOYURWSVVNF-YDJIHCHBSA-N	410.470	3.185	30	40	HGEB	
CCCCCn1/c(=N\C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3nc21	102920627	LCSSKULXBFEVQK-PLRJNAJWSA-N	401.426	3.045	30	40	HGEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1Cc1nc(-c2ccco2)no1	218481172	OWLHSVVMJATSEC-UHFFFAOYSA-N	405.439	3.165	30	40	HGEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	585294403	QRJZYSJJQPBIAU-ZDUSSCGKSA-N	418.473	3.076	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OC)cc3)nnc12	3542519	VHYKLPDUDLOKAH-UHFFFAOYSA-N	408.483	3.410	30	40	HGEB	
C=CCNC(=O)CN(c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)S(C)(=O)=O	4419050	QWKINHMREGAZIF-UHFFFAOYSA-N	402.560	3.223	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1	4766020	OXXABRSZRPTLBM-PZDGAKPMSA-N	403.500	3.313	30	40	HGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)c1C	5326318	IAILLJQZFHQBNM-UHFFFAOYSA-N	411.458	3.220	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC	6238830	PYOPWMOZDXPCQK-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O	9323851	HNIQCJBPPWWMOS-LDADJPATSA-N	422.437	3.441	30	40	HGEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)cc1	20715006	PYGAYZFSRXBYMG-UGSOOPFHSA-N	406.398	3.429	30	40	HGEB	
CS(=O)(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Sc1cccc2cccnc12	59488625	BVAFIDRPIGOOPS-YBFXNURJSA-N	402.457	3.177	30	40	HGEB	
N/C(COc1ccccc1)=N/O[C@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	78808787	QLYBGFLINRDHKF-INIZCTEOSA-N	409.364	3.058	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	102723788	LPQPSFXYPNQYAN-NHFXJNLRSA-N	409.438	3.290	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242495781	GQGDSDUAAHEZHO-YQVWRLOYSA-N	407.850	3.492	30	40	HGEB	
CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2)C1	1889214372	QWRRYHFLAGTOLJ-OAHLLOKOSA-N	424.448	3.262	30	40	HGEB	
NC(=S)N/N=C/c1ccc(OC[C@H](O)Cn2c3ccccc3c3ccccc32)cc1	860653	PUQFEWGSCWHIKW-VEMXNMSTSA-N	418.522	3.402	30	40	HGEB	
Cc1cccc(-n2ncc3c2ncn2nc(CO/N=C/c4ccc(F)cc4)nc32)c1	2425223	NCCNOLUDIDLPSN-KIBLKLHPSA-N	401.405	3.461	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2cccc(C(F)(F)F)c2)c1	16224864	JIYBICNVSXOHFV-CYBMUJFWSA-N	410.417	3.108	30	40	HGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	19999595	HWNBEBPBXBGPFE-IBGZPJMESA-N	412.511	3.453	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc(OC)c1)C2=O	20533536	VISYPUXZHFZRDY-STZFKDTASA-N	413.470	3.112	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634140	IOTWUUQYIGGBFY-SYWZAZHRSA-N	400.953	3.378	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)c1ccccc1	32634180	XVJNXAHVXDOJES-XSAFGROZSA-N	406.916	3.255	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33936354	YGGBAFNELBVTAM-ONUMYQOESA-N	401.434	3.002	30	40	HGEB	
COc1ccc([C@@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1	39936136	WIRSZDUJZMZDFW-ZJSXRUAMSA-N	409.530	3.123	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)s1	102856432	PAGYKZBTHHEUBX-HVESIFNPSA-N	417.506	3.272	30	40	HGEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCCC2	2275614	RYECMPYBDOLJHA-UONOGXRCSA-N	417.918	3.345	30	40	HGEB	
C=C(C)n1c(=O)n(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21	2346768	JIZYWPHDMULGLT-UHFFFAOYSA-N	404.316	3.226	30	40	HGEB	
COc1ccccc1NC(=S)N/N=C/c1cc(Br)c(O)c(OC)c1	3530409	YXQNJVBIEINYQK-GIJQJNRQSA-N	410.293	3.492	30	40	HGEB	
CC(=O)Oc1ccc(C)cc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O	6995628	MESZUNKTCYOZRK-QGZVFWFLSA-N	416.503	3.157	30	40	HGEB	
COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	10001467	DKHZUBDMTRLVKB-YWYLPVMWSA-N	401.331	3.244	30	40	HGEB	
C=CCNc1nnc(SCCS(=O)(=O)c2ccc(Br)cc2)s1	11285419	LERHEDYTEKJCLQ-UHFFFAOYSA-N	420.379	3.465	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](c2ccc(OC)cc2)C(C)C)c1	23770178	UCLXTVPAPIXWNO-FQEVSTJZSA-N	402.516	3.287	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(N5CCCCC5)CC4)[C@H]3[C@H]3O[C@@]132	100771716	OBUBCWVJPUPRGV-SFQRTYCJSA-N	416.606	3.462	30	40	HGEB	biogenic
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314386	ZUGKMSCLLJQKQB-BHQQRDBZSA-N	407.344	3.395	30	40	HGEB	
O=C(COc1ccc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)cc1)N1CCOCC1	409239574	ZDUAITPKAQRYRR-CIAFOILYSA-N	403.822	3.236	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1	6412934	HWESSESZYRLTLI-IBGZPJMESA-N	406.394	3.480	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccc(OCC)cc3)ccc2=O)s1	9206178	MOUNGOVMDAXXES-UHFFFAOYSA-N	415.500	3.013	30	40	HGEB	
Cc1ccc(S(=O)(=O)N(C)C2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1	9360304	RUBCDPWUNLUHRU-UHFFFAOYSA-N	424.522	3.392	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CCC(C)C)c1ccccc12	10339236	VPUNPNAZHLUMOP-DEOSSOPVSA-N	424.497	3.088	30	40	HGEB	
O=C(Cn1cn[n+](CC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc([N+](=O)[O-])cc1	13590764	JZNGBMNITGXHEW-UHFFFAOYSA-N	420.232	3.151	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19593184	AEIBXTRETDXQBQ-FQEVSTJZSA-N	412.555	3.467	30	40	HGEB	
CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCN(CCO)CC2)n1	19820416	RRBKSLIDYSKAFR-UHFFFAOYSA-N	411.575	3.149	30	40	HGEB	
C=CCn1c(=O)c(C(=O)N[C@H](C)c2ccccc2)c(O)c2cc(OC)c(OC)cc21	100643349	DGLIXYOYGJFEJS-CQSZACIVSA-N	408.454	3.401	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102928300	ARBSCXNVWJZPKW-WOOAAIBNSA-N	410.426	3.361	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2sccc2C(N)=O)nnc1C1CCCCC1	3440747	FDSMWZDDJQCEON-UHFFFAOYSA-N	405.549	3.403	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1csc2c1CCCC2	12611489	LHTMHNDYJXWMSR-UHFFFAOYSA-N	403.529	3.350	30	40	HGEB	
C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H](Cc4ccccc4)C(=O)N3[C@@H]1Nc1ccccc12	15218325	KAEZOXVVNQPLKP-FKCCAMBISA-N	401.510	3.230	30	40	HGEB	biogenic,in-vitro
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[nH]c(=O)c32)cc1	40389021	UBHMHEFUOIDRGN-YOEHRIQHSA-N	421.501	3.246	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	408961246	LRNUINCVDLOGSW-YDZHTSKRSA-N	406.442	3.467	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N/O)[C@H](O)c3ccc(Cl)c(Cl)c3)c(O)nc2c1	104942913	CZGKZPIZAQMFIY-PJMHOZITSA-N	409.185	3.462	30	40	HGEB	
N#CCCN(Cc1ccco1)C(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1	58171171	YQTCARDAIXTRKT-AWEZNQCLSA-N	416.275	3.337	30	40	HGEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(/C(S)=N\Cc3ccco3)CC2)cc1	8694012	ZSPFWTUDNCTMNC-UHFFFAOYSA-N	407.561	3.195	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@H](CC)C2	9944512	YWUTWXVMECWRTA-RYUDHWBXSA-N	419.576	3.383	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	218441997	QICDEYQSJTUPCK-JENIJYKNSA-N	407.850	3.492	30	40	HGEB	
Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)no1	39995751	LPTMHTVCGPPSLE-AEZGRPFRSA-N	411.336	3.224	30	40	HGEB	
CC/C(C)=N/Nc1nc2c(N3CCN(S(C)(=O)=O)CC3)c(Cl)ccc2s1	72230190	CEVSTGDROXCHGT-YBFXNURJSA-N	415.972	3.229	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCCCC1	40266742	SYPHBTPYVKTDOD-UHFFFAOYSA-N	404.492	3.280	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	225536201	XDWKOHBTRGWWFT-INIZCTEOSA-N	418.490	3.430	30	40	HGEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N2	13362719	XTDZUUNSUKKTKK-INIZCTEOSA-N	413.499	3.451	30	40	HGEB	
COC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	13624507	VNUDVWLDSCKNNI-OAHLLOKOSA-N	415.471	3.232	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCOC)cc1OC	102543077	YMCQWWKBEBNLLP-NHFXJNLRSA-N	411.454	3.162	30	40	HGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc([N+](=O)[O-])s2)nc1C	24866171	NWVFUHMLWBSAJL-UHFFFAOYSA-N	408.490	3.407	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1	101315849	QKWSYBFPWLSBEI-BHQQRDBZSA-N	405.328	3.005	30	40	HGEB	
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc2ccccc12	2095493	KZPGQEWGQDVQRE-NSZYMRRGSA-N	408.461	3.451	30	40	HGEB	
CNC(=O)c1nc[nH]c1/N=C1\SC[C@](O)(c2ccc(C)cc2)N1c1ccccc1	16949347	FOPTUXXTVVCETJ-QFBZFQIZSA-N	407.499	3.164	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)cc1	6362256	SXNVEMWNDZBZHS-UHFFFAOYSA-N	405.454	3.226	30	40	HGEB	
CCOC(=O)/C(C#N)=N\Nc1cc(Cl)c(NC(=O)c2ccccc2)cc1OC	4579380	BFDFFPYNHPWYSE-JLPGSUDCSA-N	400.822	3.455	30	40	HGEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	409007875	QZWQVUMUQFANIM-WOJGMQOQSA-N	400.351	3.457	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1cccs1	13720539	ZHPRNHWVMVLSQE-LJQANCHMSA-N	409.511	3.380	30	40	HGEB	
COc1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)cc1	40286382	MPVHYHDCNITKHU-QFIPXVFZSA-N	420.469	3.027	30	40	HGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	20229204	QVBBYZXVQNJNCI-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1C	2439197	RSKHOWSJOYRMMZ-FQEVSTJZSA-N	422.510	3.122	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1F	4944979	DKUMHQCGNVVKDI-QHLBDZCJSA-N	415.461	3.392	30	40	HGEB	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)C(C)C	6762087	QXYJQOWKIGNYOB-RNDVCUHJSA-N	411.325	3.397	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	17820101	SLWXVEDETFULDT-BBATYDOGSA-N	417.845	3.013	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300579	RBHYFNVYFYPUCN-QNWGQDPCSA-N	418.515	3.060	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101317114	UHQMCWKMCYSRSR-VCASGEJDSA-N	408.589	3.459	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)c1	102493065	MPABRQLJLOWURY-YDJIHCHBSA-N	401.422	3.107	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC	409218324	UASBMJXCERMNJX-ATVHPVEESA-N	404.488	3.213	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(F)c1	4736320	DARCZJIAGQNRNE-UHFFFAOYSA-N	404.496	3.415	30	40	HGEB	
COc1ccc(CN2C(=O)[C@](NC(C)=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	13557499	RMJUABHPQLJIRR-FQEVSTJZSA-N	424.419	3.118	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(Cl)cc1)C1=C(C[C@H](C)CC1=O)N2	22608578	RAJRYKQYNJEOMY-DYZYQPBXSA-N	418.906	3.465	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CCCCNC(=O)c3ccccc3)S2)cc1	32594667	KSMCMLLRVNZVOP-IERINAHZSA-N	424.526	3.217	30	40	HGEB	
O=C(c1cccc(OC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F	98045944	POEYRFJCNYPALZ-ZDUSSCGKSA-N	406.229	3.344	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	101848792	YTLXKLVBJVXWPN-QHQBTXPGSA-N	403.394	3.242	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCO)cc1	102801631	QHSZHPNIXFDJEW-SELCWUDQSA-N	401.846	3.153	30	40	HGEB	
COC(=O)c1cccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)c1	408966390	MMMXCBKECKHKHS-QRVIBDJDSA-N	411.483	3.279	30	40	HGEB	
COCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O	409042507	XYQDCNXECYEMFW-UHFFFAOYSA-N	412.442	3.360	30	40	HGEB	
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCc1ccc(C(=O)O)cc1	6555572	OMDWATMOJJRZDG-UNOMPAQXSA-N	419.437	3.488	30	40	HGEB	
N#Cc1ccsc1NC(=O)CN1CCN(Cc2cccc(C(F)(F)F)c2)CC1	22804697	FNCQDNPWWNYTGB-UHFFFAOYSA-N	408.449	3.395	30	40	HGEB	
C[C@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1	1390298	FBVSLHAYRATGBC-AWEZNQCLSA-N	400.906	3.487	30	40	HGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C	119195658	HISHZYNDXGKOJS-AJEPVOEBSA-N	404.503	3.060	30	40	HGEB	
N#Cc1ccccc1COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	3421251	PEJGHBDIZQGJAL-UHFFFAOYSA-N	403.415	3.292	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O	3452165	SUULNUGGCTXLRN-JSGCOSHPSA-N	419.572	3.297	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408802582	ZDLYFHRDWXUACH-SFQUDFHCSA-N	408.410	3.022	30	40	HGEB	
N#CCNC(=O)COc1ccc2cc(-c3ccccc3OC(F)(F)F)c(=O)oc2c1	13688844	YZIQRYYZTZOKNR-UHFFFAOYSA-N	418.327	3.377	30	40	HGEB	
CCNC(=O)COc1ccc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1OC	5335675	GYSOEOMNKXONCI-WUXMJOGZSA-N	422.481	3.233	30	40	HGEB	
CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1c(F)cccc1F	6639673	HGJUVJRVSQPGOF-UHFFFAOYSA-N	406.820	3.389	30	40	HGEB	
O=S(=O)(c1cc(/N=C/c2cc(Cl)ccc2O)ccc1Cl)N1CCOCC1	6647609	WFRYMHPUZJQLGC-RGVLZGJSSA-N	415.298	3.471	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(F)cc1	4996587	ROZUHIINDSYSIL-RHNCAKJLSA-N	401.419	3.114	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	9312011	QCXYCSSZYNPRSS-QKKBWIMNSA-N	423.465	3.243	30	40	HGEB	biogenic
CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)ccc1OCC#N	409217386	CFGJMODFHUBLCO-GPLLRDDGSA-N	418.471	3.366	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218672542	NRZOWCCHSARESM-LVCYWYKZSA-N	419.474	3.228	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1OC	6406660	SHWGLPQMINNPLX-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
C[C@@H](C(=O)Nc1sccc1C#N)n1nnc(-c2ccc(Br)cc2)n1	32797249	BRSXGJMWZWHASX-VIFPVBQESA-N	403.265	3.235	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(C(F)(F)F)cn2)CC1	32818168	DNOKEVGCXZCGIF-UHFFFAOYSA-N	417.347	3.182	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1	12892711	RCYWDQQFIKJOTR-NRFANRHFSA-N	407.466	3.449	30	40	HGEB	biogenic
CCCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	5151785	NMRSLALJSBRUFH-LHLOQNFPSA-N	415.453	3.354	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2cccs2)cc1OC	18198921	UVIQTFSHOLETCT-BLVKFPJESA-N	423.498	3.355	30	40	HGEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224758474	FHFCFUCNSOHJIH-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
CCOc1ccccc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	222610964	BECJBTSIIVOFJS-UHFFFAOYSA-N	415.515	3.336	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3cc(C)n(C4CC4)c3C)cc2C1=O	5569858	MDOHJSFKUWAHMB-UHFFFAOYSA-N	406.438	3.262	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5322899	OJEXABLRYPURKZ-DQBSXFRDSA-N	414.552	3.311	30	40	HGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccccc2OC)cc1OC	902823	RKJYFCLGVBFNHA-OAQYLSRUSA-N	411.454	3.240	30	40	HGEB	
Cc1c(/N=N/c2ccc(Cl)c(C(=O)OC(C)C)c2)c(O)n(CCO)c(=O)c1C#N	8535924	MFAWQILXPYPYOB-GHVJWSGMSA-N	418.837	3.360	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]3C2=O)C42CC2)cc1Br	100724538	RYZLDYYLFYBHJY-UJTXMJSPSA-N	414.303	3.046	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	20028922	YGGBAFNELBVTAM-LIXBPZJASA-N	401.434	3.002	30	40	HGEB	
C=CCn1c(C2CC2)nn(CN2CCN(C(=O)c3ccc(F)cc3)CC2)c1=S	26642091	INJYKQJUCUQKRG-UHFFFAOYSA-N	401.511	3.032	30	40	HGEB	
C=CCNC(=O)c1c(N)n(-c2cc(OC)ccc2OC)c2nc3ccccc3nc12	2290337	MYTQPWNCICUOHW-UHFFFAOYSA-N	403.442	3.089	30	40	HGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1	13003389	XDMRMOYQRJYLFG-HXUWFJFHSA-N	410.470	3.293	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC)cc1	9110819	XXEVJGSLNFNCQK-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C4CCCCC4)CC3)C(=O)O[C@@H]1C2	20611908	SCGHGLMSEZUDQE-NONZBCKQSA-N	416.606	3.464	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc(Br)c2)C1=O	408538230	ZITPTJZKKAZNCX-CYBMUJFWSA-N	416.231	3.059	30	40	HGEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(O)nn2)cc1OCC	31817483	FJXGPEXBSCYULE-HNNXBMFYSA-N	419.441	3.211	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639161	WLCMRIRKILSRSS-QTTXMIHLSA-N	404.916	3.127	30	40	HGEB	
CCN(CC)C(=O)c1cccc(/N=C(\O)c2ccc3c(=O)n4c(nc3c2)CCC4)c1	12950662	NUKNFMPMBOBJIL-UHFFFAOYSA-N	404.470	3.461	30	40	HGEB	
COc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1	1354653	JTRSZTTZHHUDRX-UHFFFAOYSA-N	404.451	3.192	30	40	HGEB	aggregator
C=CCn1c(SCCOc2ccc(S(N)(=O)=O)cc2)nnc1C1CCCCC1	7734405	FLQALKNORWCUTC-UHFFFAOYSA-N	422.576	3.330	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccccc2C#N)c1	9119832	ZLAWCRVVCUWJDZ-UHFFFAOYSA-N	421.906	3.260	30	40	HGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)c3ccc4c(c3)OCO4)CCCCC2)cn1	12144118	FIXMIPYTAWIQNO-UHFFFAOYSA-N	405.454	3.253	30	40	HGEB	
Cn1c(=O)[nH]c(O)c(/C=N/c2nc(-c3ccccc3)sc2-c2ccccc2)c1=O	100856084	GHQKNNJQJYREPE-WSDLNYQXSA-N	404.451	3.320	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1	102885882	NHUSNMGSSKTKRA-YHSLPNTHSA-N	423.465	3.174	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1	102897381	KKJANAWXYZLCHF-JBCNATCCSA-N	423.465	3.415	30	40	HGEB	
COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409299697	RSIXFAAAWWULNL-UHFFFAOYSA-N	402.248	3.367	30	40	HGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1	5302215	WTKVTUYNIDCHIC-UWJYYQICSA-N	400.438	3.480	30	40	HGEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	13118164	KNPXTNYKJNPNTR-SLNYWTKHSA-N	413.455	3.014	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19593189	JLPZSJHVAZVGLU-HSZRJFAPSA-N	406.526	3.406	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(O)c1	20310298	JLCIWNBRFKBQIL-OAQYLSRUSA-N	424.497	3.239	30	40	HGEB	
CCCCc1nc(N2CCN(CC(=O)Nc3nccs3)CC2)c(C#N)c2c1CCC2	20646546	OESSSUDAJZPVOJ-UHFFFAOYSA-N	424.574	3.002	30	40	HGEB	
N#Cc1c(F)cccc1N1CCN(C(=O)c2cc(Br)ccc2O)CC1	31402847	IIUBZNBPJSOYNW-UHFFFAOYSA-N	404.239	3.128	30	40	HGEB	
COCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1	32828642	QPTDJTYIWLNJHA-KRWDZBQOSA-N	416.890	3.380	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	102883877	ALLSDISOAWKXNG-YDJIHCHBSA-N	410.470	3.329	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408744056	YJYQTHVMCTYVJD-IEEVUCOHSA-N	416.846	3.323	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	408917022	KYLPWXUFMWMCAD-XNTDXEJSSA-N	423.874	3.350	30	40	HGEB	
CSc1ccccc1NC(=O)CN(C)CC(=O)Nc1ccc(C#N)c(Cl)c1	3429812	MMIPWMYBRIHYCL-UHFFFAOYSA-N	402.907	3.443	30	40	HGEB	
CCOCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2ccccc2c1=O	10786003	CLFRRXBZDZPICQ-UHFFFAOYSA-N	422.510	3.426	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1F	16732938	UHHPIQSJFVSXCZ-HXUWFJFHSA-N	420.444	3.394	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(O)c2)cc1OC	18198455	UTVWWQPLKMOBMI-OYHNWAKOSA-N	418.453	3.417	30	40	HGEB	
CC1=C2[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	20111334	ZCYXRKNXQNMCGQ-IMBWNBOCSA-N	420.553	3.218	30	40	HGEB	biogenic
C=C(C)CN(CC)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	22613035	LMZKEDMTZQUNEG-UHFFFAOYSA-N	406.280	3.421	30	40	HGEB	
Cc1ccc(C(=O)NC/C(O)=N/S(=O)(=O)c2cc(Cl)ccc2Cl)s1	48408667	DPZCKJNRFWLUOS-UHFFFAOYSA-N	407.300	3.439	30	40	HGEB	
CCC/N=C(\O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O	56949918	ZQYJTVKXCLSGSP-UHFFFAOYSA-N	419.909	3.361	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2C)ccc1O	102801905	WZBICCVRRRPRAH-IBOXJLQUSA-N	418.243	3.215	30	40	HGEB	
CN1CC(C#N)(C#N)[C@]2(C(=O)c3cccc4cccc2c34)[C@@]12C(=O)Nc1ccccc12	107427980	BCBDQVDEKGEUGP-LOSJGSFVSA-N	404.429	3.100	30	40	HGEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccccc1Br	408527886	AHBQASQNCNZXNF-JUFZMCDQSA-N	404.264	3.035	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408534887	MVFXOMMLKFDVPU-AZHAFVHUSA-N	404.264	3.035	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccccn1	13688599	YWWVGUVBZYPHKU-NRFANRHFSA-N	418.497	3.103	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc2ncccc2c1	408962876	KVYGAQJLIIVHSR-ZYMCORQESA-N	418.478	3.333	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccn1	5799391	FBXCUGFWKWTUHT-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2	409293338	XWNXPWPAMFAJEA-UHFFFAOYSA-N	400.232	3.332	30	40	HGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cc(Cl)cc1Cl	12139599	SFWBJUXYXKHXJW-KSPRJTAWSA-N	413.735	3.268	30	40	HGEB	
CN(C)N1C2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccc(F)cc2)c2c1nc(N)c(C#N)c2N	85409526	CVNVPYLOXPJLND-QGZVFWFLSA-N	420.492	3.328	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1	4717934	ACYJYGQSIPADMS-MRUHUIDDSA-N	409.438	3.082	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	2636488	WPRIFEWCXXZGHY-INIZCTEOSA-N	413.334	3.112	30	40	HGEB	
C=CCN1C(=O)[C@@H](CC)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	4538036	LLKISWIRGIKLFF-GASGDFKYSA-N	403.323	3.034	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)Oc2ccccc2C#N)ccc1C	4846962	XERIOJCLPUZIRA-MRXNPFEDSA-N	415.515	3.303	30	40	HGEB	
C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](CC)N3)CC1	12181186	DHECVFDCJXVMRS-UKRRQHHQSA-N	406.474	3.276	30	40	HGEB	
C=CCn1cc(CN2CCC(c3ncc(Cl)cc3S(C)(=O)=O)CC2)c(C)n1	12186957	AUMOYKDATMOEDX-UHFFFAOYSA-N	408.955	3.209	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1	13730359	UCTOVHZEKRWELH-FQEVSTJZSA-N	420.444	3.350	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O	14011077	ALZQDDSTBHOLSN-PDGQHHTCSA-N	406.438	3.494	30	40	HGEB	
NC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)cc1	95101385	MNEQTDQANSOSAX-SFHVURJKSA-N	406.369	3.301	30	40	HGEB	
O=C(CN1CCN(CC/C(O)=N/c2ccccc2F)CC1)Nc1ccc(F)cc1	20767180	IBWRQGYAOFTUDU-UHFFFAOYSA-N	402.445	3.199	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(CC)cc1	102009035	YIFMTEOMTVBMDG-YHBQJITHSA-N	411.498	3.425	30	40	HGEB	
COc1cc([C@@H]2C[C@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1	2626635	USHPBDHXNSDZGI-WMZHIEFXSA-N	410.445	3.269	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1OC	102929370	AWZUOQMWEOISPA-YDJIHCHBSA-N	420.421	3.314	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318068	HSKOZGSSGZKFSY-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
C=CCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2361224	KDCNUKGXJRZMFS-IBGZPJMESA-N	413.481	3.293	30	40	HGEB	
O=C1Nc2ccc(Cl)cc2/C1=N\NS(=O)(=O)c1cc(Cl)ccc1Cl	17083044	MTOQGNINZVHBQL-UHFFFAOYSA-N	404.662	3.282	30	40	HGEB	
Cc1ccc(NC(=O)COc2ccccc2C#N)cc1S(=O)(=O)N1CCCCC1	4847005	UDQUADISUGCGPX-UHFFFAOYSA-N	413.499	3.059	30	40	HGEB	
COc1ccc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C(C)C)c(OC)c1OC	9049850	WYVNIAAGQXKTDS-FOWTUZBSSA-N	417.483	3.349	30	40	HGEB	
C#CCN(CC#CC)CC(=O)NC[C@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12	72305199	MBBPDAKNVHGOAA-HSZRJFAPSA-N	413.521	3.383	30	40	HGEB	
CCOC(=O)Cn1c(C)c(/C=N/NS(=O)(=O)c2ccc(C)cc2)c2ccccc21	408806220	AFUGKSOPZNEYTC-LPYMAVHISA-N	413.499	3.134	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	250465809	NGEVNSMGKYTOGQ-IWKKJNKQSA-N	416.433	3.120	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O	13602963	VEQNQECLJPDIMC-FMIVXFBMSA-N	401.762	3.156	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@@H]3C1)CCOC2	1888860481	MKNKIEVRLINZKI-IYBDPMFKSA-N	415.419	3.012	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	795061	PSSXCQKMTIDQLE-AUUYWEPGSA-N	413.426	3.054	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1	5799810	BFAQWHMALXTPMD-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(\C)c3ccccc3)S2)cc1	6351326	VKDPCIIZLKPHOW-MAKCPWPFSA-N	410.499	3.426	30	40	HGEB	
Cc1ccc2nc(NCCCOC(C)C)c(/C=N/CCCOC(C)C)c(=O)n2c1	6860223	ITZVGTKNWLAPPE-OEAKJJBVSA-N	402.539	3.464	30	40	HGEB	
Cc1cc(C)cc(NC(=O)c2ccc(/N=C3/N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	6918088	HDRHKKJPKIZMRV-MSOLQXFVSA-N	415.540	3.045	30	40	HGEB	
COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(C)=O	12402664	FMZMSWYUYNUUSW-FQEVSTJZSA-N	424.419	3.374	30	40	HGEB	
CN1C/C(=C/c2ccc3c(c2)OCCO3)C(=O)/C(=C/c2ccc3c(c2)OCCO3)C1	21548818	MSASXWIULNKTSS-OMYAATJGSA-N	405.450	3.211	30	40	HGEB	
Cc1ccc(N(Cc2ccco2)C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1	24832950	BLJMBLKNFIUPDB-UHFFFAOYSA-N	423.494	3.314	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102646575	BEOJZHQLNXCYCQ-NLWPQFNZSA-N	414.439	3.257	30	40	HGEB	
CC(/C=C1\NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O)=C\c1ccccc1	104301638	ODHKGBNZWOWHQJ-GEHPUNRBSA-N	416.458	3.376	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1	408740097	DHFMUSUZBDXWDH-LEBHLANCSA-N	402.273	3.216	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409093764	BBJGEWFNRACAFX-UFFVCSGVSA-N	422.825	3.430	30	40	HGEB	
N#Cc1cc2c(nc1N1CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC1)CCCC2	509920580	VLWBSQMJZVXCSB-UHFFFAOYSA-N	417.473	3.333	30	40	HGEB	
CO/C([O])=C(/Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)NC(=O)OC(C)(C)C	1560404584	JZAHTXJYNQSKMB-UHFFFAOYSA-N	404.292	3.299	30	40	HGEB	
O[C@@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(c2ccccn2)CC1	2700744	CAGBFKSQJXQGCC-LJQANCHMSA-N	414.509	3.014	30	40	HGEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1	4575304	SCDLHVRKWPWPAP-WJACMBERSA-N	412.467	3.400	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	5446272	WXZDWRBTSKRPSP-JBCNATCCSA-N	408.498	3.295	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCC(C(=O)O)CC3)c(=O)oc2c1	6624205	IMDKFLADHPMVRR-UHFFFAOYSA-N	413.470	3.312	30	40	HGEB	biogenic
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1	7152884	AJDDFGXLJOEEJE-UHFFFAOYSA-N	412.427	3.093	30	40	HGEB	
CCc1c(C)nc2cc([C@@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)nn2c1O	12276384	DGCASZRPZPLNPK-HXUWFJFHSA-N	418.541	3.418	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)cc1C	17124241	WEHOXPUKKQOCMM-NRFANRHFSA-N	424.497	3.152	30	40	HGEB	
Cc1nn(-c2ccccc2)c(CN2C(=O)N[C@](C)(c3cc(F)ccc3F)C2=O)c1C#N	19355312	YFMVGJVVVPEPIB-JOCHJYFZSA-N	421.407	3.298	30	40	HGEB	
COc1ccc(OC)c(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c1	20111850	MEQCWZDHMLUXBP-CXJVOSNZSA-N	414.458	3.239	30	40	HGEB	biogenic
C=CCOc1ccc(NC(=O)CN(c2cccc(OCC)c2)S(C)(=O)=O)cc1	22399264	IBOWNYHCUCCRGC-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC1CCC(C)CC1	32777088	JCLUSBADZQKXKC-UHFFFAOYSA-N	405.612	3.280	30	40	HGEB	
Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\O)CCOc2cccc(C(N)=O)c2)c1C	95409362	NQBXVBBFPOWYAR-UHFFFAOYSA-N	404.488	3.133	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102602542	LWQMERIBLJRVOF-ZYGCFWSJSA-N	420.556	3.071	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2cc(N(C)S(C)(=O)=O)ccc2Cl)s1	223305128	CIZMTHYKBNZCLR-UHFFFAOYSA-N	418.953	3.118	30	40	HGEB	
CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	254440910	MKOHZQBEUIYAHW-CPLUKWAASA-N	404.422	3.264	30	40	HGEB	
C#CCOc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409341564	FIHYENRYFQNBJB-UHFFFAOYSA-N	412.449	3.404	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	1470347	UMEVOVKGJMDLOX-LJQANCHMSA-N	407.426	3.153	30	40	HGEB	
Cc1c(/C=C2\SC(=S)N(C(C)C)C2=O)c(N2CCCCC2)n(C)c(=O)c1C#N	2334243	UQSKNVJHIIYOJK-YBEGLDIGSA-N	416.572	3.165	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1	4148404	JWLSCWOLRSQPEN-PZJWPPBQSA-N	413.495	3.377	30	40	HGEB	
CCOC(=O)N[C@](Nc1sc2c(c1C#N)CCCC2)(C(=O)OCC)C(F)(F)F	4208173	XUNZOWJMLQRAFS-MRXNPFEDSA-N	419.425	3.478	30	40	HGEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1	5416485	OIUGJKLTZNDLPN-UHFFFAOYSA-N	410.385	3.129	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1	5564211	UIXOYQAPCFKKEG-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
N#CC1(NC(=O)COC(=O)C2C[C@@H]3CCC[C@H](C2)C32SCCS2)CCCC1	13040845	PQMDEPUFLQUGSG-MQVJKMGUSA-N	408.589	3.485	30	40	HGEB	
CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	30880354	CJVZUINNBHLMTE-VABKMULXSA-N	424.589	3.211	30	40	HGEB	biogenic,in-vitro
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccccc1	32634177	XVJNXAHVXDOJES-FTFAEBDGSA-N	406.916	3.255	30	40	HGEB	
C[C@H](C(=O)Nc1sccc1C#N)n1nnc(-c2ccc(Br)cc2)n1	32797250	BRSXGJMWZWHASX-SECBINFHSA-N	403.265	3.235	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@@H](c2cc(Br)cs2)N2CCOCC2)c1	72306851	GKAGETCQAGUSFX-MRXNPFEDSA-N	406.305	3.394	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102537452	WRNXZYFUZCUNGQ-WOOAAIBNSA-N	424.409	3.190	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2cccc(C)c2C)cc1)S(C)(=O)=O	223920994	JFWXZWDZSCIDDM-UHFFFAOYSA-N	402.516	3.064	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC	721502	NJINIZOEWLOVDD-QUCCMNQESA-N	405.491	3.395	30	40	HGEB	
C/N=C1\S/C(=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)N1C	4704696	CRQNNMHKXZCYER-SEOIAPGZSA-N	413.455	3.022	30	40	HGEB	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccccc3C#N)o2)cc1OC	4943126	SJBGCOKCALXJPT-UHFFFAOYSA-N	410.455	3.280	30	40	HGEB	
COCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(OC)cc3)o2)SC1=S	9281958	IQXHAGBHRNRYBW-NTEUORMPSA-N	416.484	3.146	30	40	HGEB	
CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	12401293	UTKKUYWBXFYBSF-FQEVSTJZSA-N	408.420	3.499	30	40	HGEB	
COc1ccccc1N(CCC#N)C(=O)CN(C)CC(=O)Nc1ccccc1Cl	13095738	VHFVVCXPQDOTQG-UHFFFAOYSA-N	414.893	3.166	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cccc(OC)c2OC)C3=O)CC1	20610546	MJRBIMVOCFFENI-STZFKDTASA-N	424.497	3.163	30	40	HGEB	biogenic
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]c(N3CCCCC3)nc1=O)N2	20673948	OSCHWBMOYSFWLQ-QGZVFWFLSA-N	421.457	3.233	30	40	HGEB	
C=CCNC(=O)NC(=O)CN(Cc1ccc(OC)cc1)[C@@H](C)Cc1cccs1	35362706	VIQMOAKVLWJCSQ-INIZCTEOSA-N	401.532	3.202	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1	40283070	GDVBWDXPLQLAKU-MRXNPFEDSA-N	402.248	3.454	30	40	HGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCC4(CC3)OCCO4)c2)c1	58055345	WSGIOOFMLBODNK-UHFFFAOYSA-N	420.465	3.244	30	40	HGEB	
O=C1[C@H](C(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]1C(O)(C(F)(F)F)C(F)(F)F	59365264	NVMISAZNGOTJHN-ZXZARUISSA-N	416.158	3.293	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc2c(c1)OCO2)c1cccs1	85412731	UNIGKIFDNFRPDE-SCLBCKFNSA-N	413.451	3.234	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1	102804103	WLSJMSRPMXCNCP-NHFXJNLRSA-N	401.422	3.107	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218672460	NRZOWCCHSARESM-LQWHRVPQSA-N	419.474	3.228	30	40	HGEB	
COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1OCC(=O)Nc1ccccc1	408911529	NTFAMTQQYQSMLF-FMCGGJTJSA-N	421.413	3.462	30	40	HGEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408983777	CMIGOESHLJJONP-HXUWFJFHSA-N	406.442	3.254	30	40	HGEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)c1	6669633	HCHFMNYPMCVJTR-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc(/N=C(\O)c2cccs2)s1	6817967	QOZDEERSPGAAML-JTQLQIEISA-N	406.514	3.376	30	40	HGEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	12388919	IPSQTKOMRVCEHG-HNNXBMFYSA-N	400.435	3.317	30	40	HGEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199535	XLURSCZBFBZUMZ-ZBEGNZNMSA-N	409.442	3.222	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	33936405	VQQHHTRRVYLITH-XNAIMREJSA-N	401.434	3.002	30	40	HGEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	39578185	FVHBMEMWYFJXSZ-HXUWFJFHSA-N	401.369	3.006	30	40	HGEB	
O=c1c(/C=N/CCCn2ccnc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1	100478205	YLEXDRRREVFDKS-HZHRSRAPSA-N	416.441	3.447	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1	102742352	MNWGVMAUOTXOBP-WOOAAIBNSA-N	408.385	3.444	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC	102801228	QACOLBPSUBAUKV-UGYXAWDVSA-N	423.465	3.305	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	254294063	HBSYAYFTTRXTEB-IDPBPBMLSA-N	417.421	3.315	30	40	HGEB	
COc1ccc(CCNc2nc(=O)n3c(sc4ccccc43)c2C#N)cc1OC	8150760	LKJWJNSFJHNMHI-UHFFFAOYSA-N	406.467	3.453	30	40	HGEB	
CCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@H]12	103669360	RFSQLNWNPPSREQ-DJBIQUGXSA-N	400.085	3.368	30	40	HGEB	
C=CCn1ncc(CN2CCc3c(nc4cc(-c5ccoc5C)nn4c3O)C2)c1C	100182279	IOFVRXXENWRAJO-UHFFFAOYSA-N	404.474	3.253	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)cc1	408618579	LAYDUTLZCVFNEY-UHFFFAOYSA-N	412.870	3.449	30	40	HGEB	
C=CCSc1nc(Nc2ccc(F)cc2)c2cnc(N3CCN(C)CC3)nc2n1	4665099	YPWKCQGSLYCZLU-UHFFFAOYSA-N	411.510	3.332	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1ccccn1)c1ccc(Cl)cc1Cl	15109813	AQVJPMXXVSAGRG-INIZCTEOSA-N	407.253	3.349	30	40	HGEB	
N/C(COc1ccccc1)=N/O[C@@H]1CCN(c2cccc(OC(F)(F)F)c2)C1=O	78808785	QLYBGFLINRDHKF-MRXNPFEDSA-N	409.364	3.058	30	40	HGEB	
Cc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1	409218600	WBRMVZIBXCFLFH-UNOMPAQXSA-N	421.478	3.250	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225038586	YPEQTRMCVKKGMS-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
C[C@@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O	2653638	OGDKCVKLHUQOOR-ODXCJYRJSA-N	402.882	3.287	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(OC)cc(OC)c3)c2C#N)C1	4281006	WVJZLZMULVCYGR-UHFFFAOYSA-N	415.471	3.404	30	40	HGEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCC4)ccc3C2=O)c1OC	5272666	FMCOMFMLBNLIPO-NDENLUEZSA-N	409.438	3.321	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1	12603117	ISHBKOUPYMDFKB-LJQANCHMSA-N	410.499	3.005	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19592856	ZGEATZXBJYLVDQ-HXUWFJFHSA-N	410.489	3.155	30	40	HGEB	
CC(C)(C)C(=O)Nc1cccc(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	32827725	IOFGVNFZONDYLX-UHFFFAOYSA-N	421.501	3.371	30	40	HGEB	
CCOc1ccc(/C=C2/N=C(S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1	35263215	WOXYIOOGPNCFDA-YJOMNHNESA-N	420.446	3.240	30	40	HGEB	
COCCNc1ncccc1-c1noc([C@@H]2CCCN2Cc2cccc(C#N)c2)n1	35424861	JWJVBNHCBGBWCL-IBGZPJMESA-N	404.474	3.399	30	40	HGEB	biogenic,in-vitro
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516798	WZFTZBJSZUIYCE-QWFCFKBJSA-N	419.886	3.361	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1	2702489	DSPHVRMBSCHYKZ-GOEBONIOSA-N	401.444	3.363	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	2911959	FMFULUPKEATSJR-FNPDAIBNSA-N	421.409	3.395	30	40	HGEB	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c(OC)c1	4383854	YFHRBAKPGNWNID-FQEVSTJZSA-N	416.441	3.095	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1)S(C)(=O)=O	10113614	QTJBQYPRULSZPK-UHFFFAOYSA-N	413.543	3.169	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccccc2F)cc1	11914357	IJLHABDTVZMUNY-FQEVSTJZSA-N	413.445	3.431	30	40	HGEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	17122535	YZQCVOALWZZNKN-WFJJUKAGSA-N	404.488	3.049	30	40	HGEB	
CO[C@@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@H](CNC(=O)OC(C)(C)C)C1	96005724	JBIDEDUYYJDQAF-UONOGXRCSA-N	414.428	3.481	30	40	HGEB	
C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	102787726	ZIRUJHLNRWTIRK-QETBKQIWSA-N	419.478	3.045	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	222357151	LPJCPSTWBLIBFO-GRWSXBAESA-N	402.406	3.032	30	40	HGEB	
COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408530978	GCCYMAIRZRXRSK-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
CC(C)(C)c1ccc(CN2[C@H]3C=CC(=O)[C@H]2[C@@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1	103020469	BAOFZQRNJJVDHZ-SNJCGAMXSA-N	414.505	3.482	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccc(Cl)cc1	20310634	AQDNWIMOUAAQFE-GOSISDBHSA-N	400.862	3.186	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(-n2cccc2)c1	35307329	BXWKDQZRWNZWRP-UHFFFAOYSA-N	408.483	3.200	30	40	HGEB	
COC[C@@H](C)n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O	13101801	KOMPPQJXADJSIJ-GFCCVEGCSA-N	414.512	3.268	30	40	HGEB	
CCOC1(OCC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@@H]12	4113958	RFSQLNWNPPSREQ-TXFQPVFDSA-N	400.085	3.368	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(N(C)C)cc1	408964268	QHMZMLGSWYSDOO-GIFQUSADSA-N	424.526	3.241	30	40	HGEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-]	408740159	DQWBVBAOTRAYHT-UMXKZIAQSA-N	416.846	3.323	30	40	HGEB	
CCOc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1	408727447	YMWAQMATPZJRID-XQNSMLJCSA-N	403.490	3.482	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(OC)c(OC)c1	49548818	BWDFXIGQQHTGQW-IBGZPJMESA-N	411.458	3.345	30	40	HGEB	
Cc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1	2107071	ASQUTSXMYJWRTI-HMHIXTCJSA-N	400.482	3.341	30	40	HGEB	biogenic
CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1C	3290456	XDYJJQSADPFTPH-UHFFFAOYSA-N	403.822	3.129	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1	3634083	VJLDNKIRYQMOOZ-LJQANCHMSA-N	419.441	3.302	30	40	HGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	19999598	HWNBEBPBXBGPFE-LJQANCHMSA-N	412.511	3.453	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20358812	RLIQJNKNFGERGU-OAQYLSRUSA-N	421.497	3.176	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C1=O	39556345	HVPMNIOKROAWPJ-XDHOZWIPSA-N	401.422	3.467	30	40	HGEB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@H]2C[C@@H]3C[C@@H]2C=O)cc1	40210122	CNBSFPUPNCMFJA-AYCBFJCHSA-N	401.509	3.300	30	40	HGEB	
C=CCNC(=O)[C@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1	49421252	XNYQOOOFDSDRRA-INIZCTEOSA-N	408.527	3.479	30	40	HGEB	
COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1)c1ccccc1	1413189	JTKYWDUTPWLOTR-UTKZUKDTSA-N	411.429	3.457	30	40	HGEB	
COc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	5238245	IOLGCJXEJYGFRO-CYBMUJFWSA-N	406.467	3.436	30	40	HGEB	
COc1ccc(CC/N=C(\S)NCCc2ccc(OC)c(OC)c2)cc1OC	5640322	MBJXWDYDOGMUJI-UHFFFAOYSA-N	404.532	3.382	30	40	HGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cc2c(cc1Br)OCCO2	6590898	JLJXODFXHLDHBN-NSHDSACASA-N	403.232	3.498	30	40	HGEB	
CC(C)n1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	6879329	BNWJBMRYPADHOL-BQNHZVIVSA-N	409.449	3.242	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	20112059	KCIBTQFWUYJMPS-RXUMLTCKSA-N	424.585	3.330	30	40	HGEB	biogenic
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N/N=C/c2ccccc2)cc1	98086409	ISEAEQAHMJWVNE-CIAFOILYSA-N	403.402	3.379	30	40	HGEB	
O=C1C(=O)N(CCO)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102801270	SZRXURZGOKSLNG-UYTDBDHRSA-N	420.234	3.002	30	40	HGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1	257331202	XRUOWMSUIGEUKE-GCJKJVERSA-N	418.541	3.253	30	40	HGEB	
N#Cc1cc2c(nc1N1CC[C@@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@H]31)CCOC2	1889128722	RIQBUGDWGDHHHJ-FZKQIMNGSA-N	415.419	3.155	30	40	HGEB	
Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	5688430	PQSALNLBDKAYHJ-UHFFFAOYSA-N	408.443	3.395	30	40	HGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	7768675	BMTUUCUYVCMXJB-INIZCTEOSA-N	413.499	3.139	30	40	HGEB	
O=C(COc1cccc(F)c1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	7795560	WJKNTIAESDVMKN-UHFFFAOYSA-N	419.478	3.094	30	40	HGEB	
CCOc1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(CCC3=CCCCC3)c2=O)cc1	16995807	FIPUINJEDOVUNX-JLHYYAGUSA-N	410.470	3.428	30	40	HGEB	
N#CCSc1ccccc1C(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	29487191	YAVMRPCEVOYPFH-UHFFFAOYSA-N	401.513	3.339	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639216	FSNZTWNPIUJYTJ-INGRWJPNSA-N	407.344	3.395	30	40	HGEB	
Cn1ncc2c(SCC(=O)[C@H](C#N)c3nc(-c4ccccc4)cs3)ncnc21	32777276	OSZBICAWBUDWAH-ZDUSSCGKSA-N	406.496	3.455	30	40	HGEB	
N#CCCCOC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	57476026	QOFUZUGUZHOODK-UHFFFAOYSA-N	416.455	3.109	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3Br)C2=O)c1	408533158	JMPDREVMPTUFMZ-ZDUSSCGKSA-N	416.231	3.059	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Cl	408566153	NGBWEHTYFCFAIB-ONTRVFCTSA-N	413.861	3.427	30	40	HGEB	
CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OC)C(F)(F)F	2191730	XJBHKFGDYYYTGN-JDNHERCYSA-N	403.426	3.114	30	40	HGEB	
CCOC(=O)CCCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	3444623	CPWZXIQCLLQIMI-UHFFFAOYSA-N	405.907	3.319	30	40	HGEB	
CCOC(=O)N1CCN(CN2C(=O)/C(=N\c3ccc(C)cc3)c3ccccc32)CC1	16682940	QVTPSSPFMNSPNN-FLFQWRMESA-N	406.486	3.194	30	40	HGEB	
COc1ccc(NC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	32913498	YZMOHBFYABHZOJ-UHFFFAOYSA-N	408.437	3.228	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33936356	YGGBAFNELBVTAM-VOZBZGINSA-N	401.434	3.002	30	40	HGEB	
C[C@]1(c2ccccc2C(F)(F)F)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	40116566	QVTISBIBIXHPSD-LJQANCHMSA-N	403.360	3.423	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305790	XZONMEICYFCFCS-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	169331748	QKTIJZULWBDZDZ-OGEHLUKSSA-N	404.422	3.264	30	40	HGEB	
Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)n1	408844932	DMQQZDGHXIWQAE-YVNNLAQVSA-N	407.430	3.343	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	409406934	RSODMSRJVJEPSF-IDPBPBMLSA-N	417.421	3.315	30	40	HGEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)Cc4cccc(C(F)(F)F)c4)C[C@H]3C2)nc1	1889149205	IIHGMXSIQALMIB-CALCHBBNSA-N	400.404	3.109	30	40	HGEB	
Cc1nn(CSc2nnc(C(F)F)n2/N=C/c2ccccc2O)c(C)c1[N+](=O)[O-]	2733233	JTZSYMQVOAGIEQ-FBCYGCLPSA-N	423.405	3.275	30	40	HGEB	
COc1ccc(-c2nnc(S)n2/N=C\c2cc(OC)c(OC)cc2OC)cc1	4680129	ULUNZOQCZIDLRR-JAIQZWGSSA-N	400.460	3.150	30	40	HGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc(F)cc1)(OCC(F)(F)F)C(F)(F)F	5473534	BDKHSPKJTATPNL-ZDUSSCGKSA-N	406.254	3.348	30	40	HGEB	
C=CCNc1nc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1	7239079	VQOUEKSULNGQGI-SECBINFHSA-N	410.839	3.487	30	40	HGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C[C@@H](C)O1	12311665	JMTMILMEJLDPET-LMMKCTJWSA-N	415.497	3.167	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(OCC)c1	33655322	OWEXCWMHQQLOBH-WSDLNYQXSA-N	401.488	3.180	30	40	HGEB	
CCOc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311345	USPHDSCPPOVAMJ-UHFFFAOYSA-N	418.453	3.466	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1	85945370	AOLOOZXZYGHWGT-LJQANCHMSA-N	407.426	3.153	30	40	HGEB	
CO[C@H]1CCN(CCCOc2cccc(C#N)c2)[C@H](CNC(=O)OC(C)(C)C)C1	97082008	ABONCZHBUIBPGO-OALUTQOASA-N	403.523	3.331	30	40	HGEB	
COc1cc(/C=N/c2ccco2)cc(I)c1OCC(=O)O	139435495	PEWFRFPNIIDUQF-FRKPEAEDSA-N	401.156	3.107	30	40	HGEB	
COc1cc(Br)c(O)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408589885	NHPISANAPUQKIJ-FRKPEAEDSA-N	411.168	3.426	30	40	HGEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409315288	ISVHFZFKTQNYJI-UHFFFAOYSA-N	402.248	3.405	30	40	HGEB	
N#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccs3)C2=O)cc1	409359128	WAQJRZKMSOGYOB-UVTDQMKNSA-N	401.494	3.197	30	40	HGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCCC1)c1ccccc1	4399743	GMMRENVEYOEFMA-QFIPXVFZSA-N	423.513	3.214	30	40	HGEB	
O=C1C(Br)=CC(=Nc2ccc(O)c(C(=O)O)c2)C=C1Br	4416129	SXIWWMWKWTYRLQ-UHFFFAOYSA-N	401.010	3.303	30	40	HGEB	in-vitro
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N	6648035	IUWCSBHOEKMFEU-UHFFFAOYSA-N	414.878	3.317	30	40	HGEB	
COCCCN1CNC(=Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)NC1	9318983	ULLYVJPWSBZTDE-UHFFFAOYSA-N	410.909	3.384	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	17027747	ZKKLYLPCAPQSAP-IOGQSSPCSA-N	418.515	3.060	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3C(=O)O)OCO4)cc1OC	18199219	JLXFRZQWQQTMLF-LAJNKCICSA-N	423.421	3.427	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)c1	22399325	AHQLTYQQJJJWHB-UHFFFAOYSA-N	418.515	3.443	30	40	HGEB	
COc1cccc([C@@H](C#N)NCCCN[C@H](C#N)c2cccc(OC)c2OC)c1OC	31669942	UJYAJZMBIFWDTP-RTBURBONSA-N	424.501	3.120	30	40	HGEB	
Cc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101312090	XPCGRRAERKIAOX-NJOYMBDGSA-N	414.552	3.229	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	102869959	RMAHHBKXULHLJX-YDJIHCHBSA-N	410.470	3.329	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)c(OC)c1	102876117	SUSRSHAJKAULCF-SELCWUDQSA-N	417.845	3.122	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	250465804	NGEVNSMGKYTOGQ-HYSOGJIPSA-N	416.433	3.120	30	40	HGEB	
COc1ccccc1/C=N/n1c(N)c(C(=O)NCC(C)C)c2nc3ccccc3nc21	2255190	QAGNYHMAXKLMNF-LGJNPRDNSA-N	416.485	3.443	30	40	HGEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@H]1CCCO1	3171554	IZOVPZXQQNGNKU-CYBMUJFWSA-N	420.332	3.264	30	40	HGEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(OCc2ccc([N+](=O)[O-])cc2)c1	4543766	CNCMAQZNRFWBDU-CIAFOILYSA-N	400.460	3.166	30	40	HGEB	
N#Cc1ccccc1NC(=O)COC(=O)c1cccc2c1C(=O)c1ccccc1C2=O	4863511	BXIKQLRJAJCRDP-UHFFFAOYSA-N	410.385	3.129	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5370308	BFGVLEXRZHPPRL-QLTQQZPISA-N	407.344	3.251	30	40	HGEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267776	JBVCHMDXDQXCSA-CYBMUJFWSA-N	404.392	3.475	30	40	HGEB	
CCOC(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729817	CNZVFKLBPLRJAS-UHFFFAOYSA-N	410.478	3.340	30	40	HGEB	
CN1CCN(CCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)CC1	19590015	YUQRZGZEFNNLCD-UHFFFAOYSA-N	404.558	3.043	30	40	HGEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OC	107720722	SNEOVWGRMDROLH-RIYZIHGNSA-N	416.817	3.168	30	40	HGEB	
FC(F)(F)CO[C@H]1CCCN(CC#CCN2CCC[C@H](OCC(F)(F)F)C2)C1	551699578	HFDXQGMOWSASPC-HOTGVXAUSA-N	416.406	3.076	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	101294144	GSGZMVQMTJPQTG-NHFXJNLRSA-N	410.470	3.136	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)N=C1c1ccccc1	20647176	LIXHFVDDWWYJAI-LJQANCHMSA-N	405.351	3.289	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310892	MHTIBKYAHNECNH-JROKQLJMSA-N	420.943	3.184	30	40	HGEB	
O=C1C(Br)=C/C(=N/S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21	102628600	RUWFSJFFYGLXEB-SDXDJHTJSA-N	421.228	3.248	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	100201373	OWNXLMORTLNWRE-UBCKDUPASA-N	403.394	3.242	30	40	HGEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1	5022269	CZKAQPMCAGLMKM-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1CC=C	408785500	ZTKUVMLCKZJXBS-HMMYKYKNSA-N	400.434	3.402	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccccc1Oc1ccc([N+](=O)[O-])cn1	409354090	XXGFWNNTRXBORZ-UHFFFAOYSA-N	403.354	3.080	30	40	HGEB	
COC(=O)c1c(/N=C/c2c(C)nn(-c3ccccc3)c2O)sc2c1CCN(C)C2	18192955	KWUKCBUOBPFERI-SSDVNMTOSA-N	410.499	3.473	30	40	HGEB	
CSc1ncc(Br)c(C(=O)[C@@H](C#N)c2nc3ccccc3n2C)n1	1269084	ABDDPFMXDQMJKH-SECBINFHSA-N	402.277	3.338	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9423568	CQSFVEWVAWQBJV-LGCYAQKOSA-N	410.561	3.123	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1OC	18119940	ZSJOFGRSCMRFJF-HXUWFJFHSA-N	424.497	3.234	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20228380	GSLORYUWICBZOD-IBGZPJMESA-N	412.511	3.453	30	40	HGEB	
CCN(C/C(O)=N/c1ccc2c(c1)OCCO2)C/C(O)=N/c1ccc2c(c1)OCO2	82055722	QQRMMZHERYLEBF-UHFFFAOYSA-N	413.430	3.385	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	95201977	UJHYDQYGTUQPFH-GOSISDBHSA-N	400.431	3.468	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102925809	YTTIVEVKWFPWRZ-GROYHEBESA-N	420.356	3.150	30	40	HGEB	
C=CCN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575421401	HWUGRRHGHDFHON-HXUWFJFHSA-N	411.589	3.488	30	40	HGEB	
COc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1	2253940	QKCCQJMSWCIWOC-LGJNPRDNSA-N	416.485	3.443	30	40	HGEB	
COc1cc(OC)c([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	12406680	VPBKFKMBWKBZBG-QGZVFWFLSA-N	400.435	3.317	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1	20149932	QVQJDNIGSGIPTI-HXUWFJFHSA-N	412.461	3.364	30	40	HGEB	
Cc1nc(CN2CCN([C@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cs1	22934585	GQUJSAAEBSXARE-CYBMUJFWSA-N	403.939	3.121	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccccc1OC	32777015	UNXVZEOOQGHPGW-UHFFFAOYSA-N	415.563	3.232	30	40	HGEB	
N#Cc1ccccc1OCC(=O)Nc1c(C#N)c2c(n1C[C@@H]1CCCO1)CCCC2	33143958	YDYCVDPWGLUBTC-KRWDZBQOSA-N	404.470	3.307	30	40	HGEB	
N#Cc1ccccc1N1CCCN(C(=O)c2ccc(OC[C@@H]3CCCO3)cc2)CC1	46849033	ZNSHPOSFNTZHCU-QFIPXVFZSA-N	405.498	3.469	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317118	UHQMCWKMCYSRSR-PAMSCFNVSA-N	408.589	3.459	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319334	KUBJMJFLODFANM-XJUSPUEMSA-N	423.604	3.099	30	40	HGEB	
O=S(=O)(/N=C(Cl)/C(Cl)=N\S(=O)(=O)c1ccccc1)c1ccccc1	104139170	QCJBUGPGTVTLRY-SIJTWYJSSA-N	405.284	3.039	30	40	HGEB	
C/N=C1/S/C(=C/c2cc(Cl)cc(I)c2O)C(=O)N1C	408929869	PBYDYKXTIHHHTE-QMZAVZIESA-N	408.648	3.182	30	40	HGEB	
COc1ccc2c(c1)O[C@@H](C)C/C2=N/OC(=O)c1cc(OC)c(OC)c(OC)c1	10041547	MFWABALPSAMNGV-VVDDJIQESA-N	401.415	3.453	30	40	HGEB	
Cc1ccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1	24609071	QNWNYOMVYMVKBZ-UHFFFAOYSA-N	411.527	3.242	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319337	KUBJMJFLODFANM-JDGZLABWSA-N	423.604	3.099	30	40	HGEB	
N#CC(C#N)=c1s/c(=C\c2c(Cl)cccc2Cl)c(=O)n1Cc1ccccc1	12565283	PNBANIZRVAHKGJ-NVMNQCDNSA-N	412.301	3.292	30	40	HGEB	
N#Cc1c(/C=C\c2ccc(C(=O)O)cc2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409195316	HKNWWUOCKGNSCV-KMKOMSMNSA-N	421.796	3.324	30	40	HGEB	
COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	6072787	GTUCFCOFWRJKAA-XGCXUPMPSA-N	414.410	3.269	30	40	HGEB	biogenic
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(CCc2ccccc2)C1=O	4682461	OWFRDHYMKSQQPR-AEAHVVEQSA-N	410.451	3.247	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccn1	5799467	APOXRNFKOBAMMI-MRJHHRETSA-N	423.513	3.162	30	40	HGEB	
N#Cc1ccc(N/C=C2/C(=O)NC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1	408550698	JENPIAOIGFAKFE-LCYFTJDESA-N	400.822	3.094	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@@]23CC[C@@H](C[C@H](n4c(C)nnc4C(C)C)C2)N3)cc1	220385487	HWVOOMZUFSPQHW-ZWOKBUDYSA-N	404.536	3.207	30	40	HGEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@H]12	49604879	VOSKLAZEFVHLSS-DXFYQYRISA-N	412.530	3.352	30	40	HGEB	biogenic
O=C(c1cccc(OC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F	98045943	POEYRFJCNYPALZ-CYBMUJFWSA-N	406.229	3.344	30	40	HGEB	
COc1ccc2cc(/C(C)=N/Nc3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])ccc2c1	12561282	XRVMHUXLLGXQRD-CIAFOILYSA-N	414.443	3.240	30	40	HGEB	
COc1cc(/C=C2/CCS(=O)(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC	5846717	HIEHREYXEWSKOT-GDNBJRDFSA-N	402.468	3.465	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	16741043	UEMKDMGEXXDTFE-BCJLPTRNSA-N	407.344	3.395	30	40	HGEB	
Cc1ccc(-c2noc([C@H](C)N3CCN(c4nnc(C)c(C)c4C#N)CC3)n2)cc1	40083074	PGMRMNAAKMHIEF-KRWDZBQOSA-N	403.490	3.207	30	40	HGEB	
CCOC(=O)/C(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)=C(\C)N	100163528	MEVLAWCYBSNLIS-XDJHFCHBSA-N	422.510	3.391	30	40	HGEB	
CC(C)(C)c1ccc(CN2[C@@H]3C(=O)C=C[C@@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	100194902	BAOFZQRNJJVDHZ-XBYSBRQOSA-N	414.505	3.482	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312833	PQUQWGCFPCJGSR-JDGZLABWSA-N	400.525	3.219	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1	101315844	QKWSYBFPWLSBEI-WBWGMUNBSA-N	405.328	3.005	30	40	HGEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCC(=O)Nc1ccccc1	409103143	AZXOTCJLNPMONH-YDZHTSKRSA-N	421.413	3.462	30	40	HGEB	
NC(=O)Cn1cc(/C=N\c2ccccc2I)c2ccccc21	409386447	UAOUYUMAZZNNOI-UKWGHVSLSA-N	403.223	3.482	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OCC)C1=O	2108873	CPBGHIHMPQJTOO-GBXCKJPGSA-N	415.493	3.438	30	40	HGEB	biogenic
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O	2653637	OGDKCVKLHUQOOR-YUNKPMOVSA-N	402.882	3.287	30	40	HGEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCn1nnc2ccccc2c1=O	3289207	HBWIZJZBDWXTDU-UHFFFAOYSA-N	424.461	3.037	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9422408	HFTYDGCACWJZDH-LGCYAQKOSA-N	410.561	3.267	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccccc1OC	13004834	GGEKJGDALHLWEO-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1	13689884	NLYONNHRUSYTJI-SFHVURJKSA-N	416.909	3.210	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccncc1	19973946	ALANPOZZBHERQI-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@@H]1CCCO1)\c1cccnc1	20791168	FJPCLKSVNIIFDZ-PYYNMAEISA-N	422.510	3.345	30	40	HGEB	
Cc1ccc(Cn2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1	33175289	VBONXCZORCKMAC-UHFFFAOYSA-N	406.471	3.252	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1	102724363	UEMPWZJADMLWEE-MRJHHRETSA-N	424.497	3.493	30	40	HGEB	
C#CCN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O	9323261	QNROXIXOILQMGQ-BJMVGYQFSA-N	419.627	3.320	30	40	HGEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/n2cnnc2SCc2ccccc2)c1	59489949	ZSXCKMQRBRLRES-LPYMAVHISA-N	424.486	3.197	30	40	HGEB	
C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	9328239	RTFQNDFPNXXTSY-CYBMUJFWSA-N	423.473	3.292	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3([N+](=O)[O-])c3ccccc32)cc1	409369478	OSOSCDANLAGIKI-YCIYHOANSA-N	421.412	3.343	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CCCCNC(=O)c3ccccc3)S2)cc1	32594668	KSMCMLLRVNZVOP-WWJLXRQJSA-N	424.526	3.217	30	40	HGEB	
Cc1nn2c(ncc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397659	CIEGWUVUALQNDF-HNNXBMFYSA-N	414.874	3.229	30	40	HGEB	
CC(=O)O[C@]1(C(C)=O)CC[C@]2(C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@]3(F)[C@@H](O)C[C@@]12C	263599617	JCWIEVFTUMBMCU-VRKKSXQKSA-N	406.494	3.472	30	40	HGEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	13112281	RSDBFPVTBGBKRH-QGZVFWFLSA-N	424.460	3.381	30	40	HGEB	
CN(C)/C=N/C(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)c1ccc(Cl)cc1	100256374	RBVISBQJNBLTNS-LSFURLLWSA-N	419.812	3.317	30	40	HGEB	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCN(c3ccccc3)CC2)[C@@H]2[C@H]1C[C@@H]1O[C@]12C	100742818	JQLKAAOKGOHJGL-BBVFEWJFSA-N	408.542	3.110	30	40	HGEB	biogenic
N#CCn1c(CNc2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCCC3	7222027	PRMALCGEHKMLNV-UHFFFAOYSA-N	408.483	3.244	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4F)n(C(C)C)c3nc12	9169226	IAINSHUEMTZIAW-NHFJDJAPSA-N	415.428	3.290	30	40	HGEB	
NC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1	409383941	QQNPDMITBJXVBS-QGMBQPNBSA-N	409.265	3.103	30	40	HGEB	
C=CCn1c(COc2ccccc2F)nnc1SCc1nnnn1-c1ccccc1	32741587	BAUSREDCLRQTCG-UHFFFAOYSA-N	423.477	3.450	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1C	102804342	HAQKSFHPTLFJHA-MRJHHRETSA-N	415.449	3.416	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1Cl	103888161	XPWKIHVLVLZBSW-KZNCHJHQSA-N	410.813	3.439	30	40	HGEB	
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	104215125	FLFMCOUWCKZBIU-AGJZBYSPSA-N	418.486	3.182	30	40	HGEB	
C[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NCc1ccc(F)cc1	24754825	BLYAWFZBDCPROD-ZDUSSCGKSA-N	408.458	3.245	30	40	HGEB	
Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)c1	409204034	BXCGTMZVWCVEII-YFHOEESVSA-N	402.366	3.189	30	40	HGEB	
Brc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	4477992	ZXKCNGKVRZQTOL-DEDYPNTBSA-N	416.327	3.281	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408727964	GXBZWVHQPCKEJZ-QKMOMTBNSA-N	402.406	3.176	30	40	HGEB	
CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2ccc(Br)cc2)CC1	5592080	BORDGGQXOZKQKG-FYWRMAATSA-N	420.303	3.345	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)cc1	8742461	CMDKTYYYJNGUMM-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
CC(=O)NCc1ccc(-c2csc(NC(=O)COc3ccccc3C#N)n2)s1	7269538	FJZQZQZNUVIECI-UHFFFAOYSA-N	412.496	3.397	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9422410	HFTYDGCACWJZDH-GPASRXLFSA-N	410.561	3.267	30	40	HGEB	
Cc1cccc(O[C@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1	33021834	UBQUQGLGMQVHFE-QGZVFWFLSA-N	403.486	3.151	30	40	HGEB	
C#CCOc1ccccc1CN1CCN(c2ccccc2[C@@H](O)c2ccccn2)CC1	72340694	HZFONLAJYKOYKK-AREMUKBSSA-N	413.521	3.498	30	40	HGEB	
CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1	19820016	PJIATYDHITXICW-LJQANCHMSA-N	419.529	3.391	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	6659010	DEMBQTKLTYBNIW-XZHYIPMRSA-N	410.536	3.398	30	40	HGEB	
CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(OC)cc2)n2c1CCC2	6942725	FDCXBSSUMJEYEQ-UHFFFAOYSA-O	420.489	3.213	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1Cc2ccccc2C[C@@H]1C(=O)N1CCCC1	25051307	OJGSHYVDOVTFBE-OAQYLSRUSA-N	422.916	3.199	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)c1	32506877	DFXHQJYHIQNPIN-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
CSc1nc2ccc(NC(=O)Cc3c(C)nc4c(C#N)cnn4c3O)cc2s1	40114729	WMUOMOBYPQUPGT-UHFFFAOYSA-N	410.484	3.128	30	40	HGEB	
CCOC(=O)[C@@H]1CCCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccnc2)C3=O)C1	41586343	GWFBZZXKEFNGSF-LELXDKESSA-N	422.481	3.487	30	40	HGEB	
CC(C)(C)n1cc(C#N)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)n1	72308006	PPOMKOPBYFRYSY-UHFFFAOYSA-N	415.444	3.279	30	40	HGEB	
N#CCCN(C(=O)COC(=O)[C@@H]1CCCN1c1nccs1)c1cccc(Cl)c1	97164508	QJDTYMCJYOMPHO-INIZCTEOSA-N	418.906	3.255	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102711598	FGLNVAHGVDVEQX-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1	408730179	OISOUPGBNYMYCO-WVWKGNOCSA-N	418.518	3.141	30	40	HGEB	
COc1cc(/C=N/n2c(C)nnc2C)ccc1OS(=O)(=O)c1cc(C)ccc1C	3412035	PQDXLGBUYOXEOM-CIAFOILYSA-N	414.487	3.170	30	40	HGEB	
CC/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC	16809793	NDFGXBGBNWDOJU-UUPHZHHOSA-N	423.560	3.082	30	40	HGEB	
CCN(CC)C(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	24755139	LELGZJPQUSOAAV-UHFFFAOYSA-N	405.502	3.290	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)c1	32506685	KEQLYVIOOXTIBW-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
CC(C)(C)c1noc(CCCC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)n1	32922204	RQNXPYONUFARQG-UHFFFAOYSA-N	416.503	3.294	30	40	HGEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191519	WGMWWDIAGPEMEQ-UHFFFAOYSA-N	424.482	3.472	30	40	HGEB	
N#Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(C(=O)N2CCCC2)c(F)c1	95466317	JKUDLQAUTGDMCT-UHFFFAOYSA-N	407.854	3.388	30	40	HGEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c(C)n1	102743858	APJLTKOVFQAPDW-JBCNATCCSA-N	422.529	3.200	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1	102861664	ZNZZXTXRBLFCAI-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
C#CCOC(=O)c1cc(Br)c(OC(=O)c2ccc(OC)cc2)c(OC)c1	226306011	KPMXSIRINDQGOZ-UHFFFAOYSA-N	419.227	3.476	30	40	HGEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](C)NC(=O)N2)nnc1C1CCCCC1	4195333	YBDHYMUKTFNFOD-CYBMUJFWSA-N	419.551	3.122	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1	6576955	JIQBEHFLFGHHDO-JZXOWHBKSA-N	407.518	3.299	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1[N+](=O)[O-]	7777467	HISWJJRSONPFHI-UDWIEESQSA-N	413.459	3.018	30	40	HGEB	
CCCn1/c(=N/C(=O)c2cccc(C)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13029590	DULBJTSZDCAUHH-SZXQPVLSSA-N	411.465	3.289	30	40	HGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1	13845684	ZKTOCGRUOMVFLR-UHFFFAOYSA-N	417.516	3.239	30	40	HGEB	
C=CCN(C(=O)/C=C/c1cnn(C)c1)c1nc(C(F)(F)F)c(C(=O)OCC)s1	17089788	VSGIIIHHPGAOGZ-VOTSOKGWSA-N	414.409	3.305	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1	20219487	CJVYDXRTBQAEHY-INIZCTEOSA-N	403.504	3.191	30	40	HGEB	
N#Cc1cc2c(nc1N1CCN([C@H](C(=O)O)c3c[nH]c4ccccc34)CC1)CCCC2	32072227	LRNHFWCNABJHJZ-QFIPXVFZSA-N	415.497	3.261	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1	102530508	YOQQRDGEUCLNRF-MRJHHRETSA-N	423.513	3.162	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1	102539520	KDDIVVBARMBVMD-NHFXJNLRSA-N	412.486	3.442	30	40	HGEB	
CCOC(=O)[C@](NC(=O)Nc1ccc(F)c(F)c1)(OCC(F)(F)F)C(F)(F)F	103558435	CSOGZHZAENCLLZ-ZDUSSCGKSA-N	424.244	3.487	30	40	HGEB	
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1O	409166911	HKDXUSQMCCBBQF-FRKPEAEDSA-N	411.395	3.417	30	40	HGEB	
N#Cc1ccc(C(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1	2653050	BLHRBJJEOJYNIG-UHFFFAOYSA-N	414.424	3.008	30	40	HGEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2	5267193	FYKGPGQUXNYYHU-HXUWFJFHSA-N	408.420	3.152	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(C)o1	5488593	XEONTLQESITASS-LFVOPCPISA-N	400.450	3.491	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2sccc2C)[C@@H]2CCS(=O)(=O)C2)cc1	6810238	HZWXAILMSYRDEU-QGZVFWFLSA-N	405.541	3.451	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2ccnc3cc(Cl)ccc23)CC1	8063637	WHOCOUHCQBHBSY-UHFFFAOYSA-N	412.902	3.271	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9423571	CQSFVEWVAWQBJV-BPNFLLTHSA-N	410.561	3.123	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	15013015	PGHKKSGAPXXZGE-WJDWOHSUSA-N	410.813	3.027	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccc(OC)c2)cc1	17886829	PKKAJAYCAUPPCH-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
COc1cc(/C(N)=N/OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)ccc1OC(F)F	40037464	DORVTQGBIJRDQH-AWEZNQCLSA-N	421.444	3.428	30	40	HGEB	
N#Cc1c(NC(=O)Cn2c(-c3cccs3)noc2=O)sc2c1CCCCC2	72033697	CUSYVRHPMUZCAM-UHFFFAOYSA-N	400.485	3.406	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C\c2ccc(Br)cc2)cc(=O)n(C)c1=O	100804009	HDJMGAIUFQSDDC-MTJSOVHGSA-N	414.259	3.389	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299028	BABMYHDKZIYDQI-OOADYSHXSA-N	420.943	3.184	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1	102497953	BDGWZPQWKZKSAL-NHFXJNLRSA-N	412.486	3.442	30	40	HGEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118914530	GHPORMLBYXHFAV-PITPYOMDSA-N	416.514	3.240	30	40	HGEB	
CCN(CC)CC(C)(C)CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585294700	UFDFCWKDDNWEOM-OAQYLSRUSA-N	407.566	3.992	30	40	HGEB	
Cc1c(C(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cnn1-c1ccccc1	1775970343	COYMBKUDFKEXBC-LJQANCHMSA-N	401.470	3.379	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4ccccc43)c2C#N)C1	3293127	ZPUMRBASRNCTJM-CYBMUJFWSA-N	408.483	3.276	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1OC	3392030	POFVPVSAZCHNMU-UHFFFAOYSA-N	422.510	3.117	30	40	HGEB	
O=C(C[C@H]1S/C(=N/N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1	6829117	ZKBXJAPNUZOGPN-CYBMUJFWSA-N	409.309	3.295	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19592844	HKRHEPLUDVCQLM-JOCHJYFZSA-N	422.525	3.024	30	40	HGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc3ccccc3c2)C1=O	100530612	MLBZFQQLDJJRGQ-PTGBLXJZSA-N	418.438	3.006	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)s1	102750203	QWRAVVYFGDBCCR-HVESIFNPSA-N	406.467	3.172	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)C)cc1	102751698	OEZYOTUCPLSDGK-MRJHHRETSA-N	424.545	3.144	30	40	HGEB	
CO[C@H]1O[C@@]23CCC4=CC(=O)CC[C@]41[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13	118939749	KYCSMXZCYIJRPH-ZZVDUULKSA-N	416.514	3.372	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cccc(Br)c2)C1=O	409091610	QILKAXCRZUJQLX-XFXZXTDPSA-N	410.289	3.407	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409142135	LIZGVUINJRSNNJ-LDADJPATSA-N	421.453	3.100	30	40	HGEB	
NC(=O)Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	409402836	JQAAHYPVLZJJBQ-UHFFFAOYSA-N	421.460	3.386	30	40	HGEB	
COC(=O)C(C(=O)OC)=C1SC2=C(C(=O)c3ccccc3C2=O)N1c1ccccc1	4235688	ICOQGYTVODZRCS-UHFFFAOYSA-N	421.430	3.088	30	40	HGEB	biogenic
CC(=O)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5271179	LBGQXVBLUHFWSD-MYLWSRITSA-N	420.556	3.071	30	40	HGEB	
Cc1nn(C)cc1C(=O)C1=C(C(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1	6921441	PKLMBIXWLWXMHC-HNNXBMFYSA-N	404.808	3.390	30	40	HGEB	
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C	7981749	DHVCOBPENYDESE-NEQMZLFVSA-N	412.465	3.239	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	9971535	LKALPKNKLUZEGO-ZCEFYZNPSA-N	423.454	3.210	30	40	HGEB	
C=CCNC(=O)CCNC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1	13629576	GALMQZFZVZTINC-HSZRJFAPSA-N	423.513	3.053	30	40	HGEB	
N#Cc1cccc(NC(=O)Cn2ncn3nc(-c4cccc5ccccc45)cc3c2=O)c1	67208621	PGIMLUOLYFSVDQ-UHFFFAOYSA-N	420.432	3.222	30	40	HGEB	
C[C@H](C(=O)Nc1sccc1C#N)N1CCN(Cc2nc3ccccc3s2)CC1	96305226	CUDHDLOLUYWAHE-CQSZACIVSA-N	411.556	3.374	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	101152739	PNPJYESLCMDIRC-DDITZMBXSA-N	403.232	3.342	30	40	HGEB	
CC(C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409403584	ADMJGEAJGVEFMD-MWDDYTRKSA-N	403.276	3.377	30	40	HGEB	
CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1ccccc1C(F)(F)F	6649948	TYWVLXYKJYHSBK-UHFFFAOYSA-N	404.392	3.476	30	40	HGEB	
C#CCNC(=O)COC(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1	7692209	OLIVUYYDWJEDMQ-UHFFFAOYSA-N	401.875	3.014	30	40	HGEB	
C=CCn1c(N2CCN(C(=O)C(C)(C)C)CC2)nc2sc3c(c2c1=O)CCCC3	12389916	NXDNZIKZQASRPH-UHFFFAOYSA-N	414.575	3.218	30	40	HGEB	
CCc1c(C(=O)Nc2[nH]nc(CCCNC)c2C#N)cnn1-c1cccc(Cl)c1	40158504	UWRABAATICTIKQ-UHFFFAOYSA-N	411.897	3.087	30	40	HGEB	
CC/N=C1/S[C@H](C(=O)Nc2ccccc2)CC(=O)N1Cc1ccc2c(c1)OCO2	100203641	HWVYUEYIIZYVRP-VEGAHXMMSA-N	411.483	3.264	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	102857860	ONXBMEUONNWTBW-HVESIFNPSA-N	420.356	3.150	30	40	HGEB	
N#C[C@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218236596	VBBHDRAUXTYMDC-HRCADAONSA-N	411.708	3.263	30	40	HGEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224784265	GZUDVKKRWLHOLD-UHFFFAOYSA-N	404.444	3.380	30	40	HGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408532722	IVROFMGUSNWXOQ-AWEZNQCLSA-N	400.778	3.158	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(O[C@H](C)CC)c(Br)c2)C(=O)NC1=S	408903490	YOSYIUNMRWXWFU-VSXLWIIGSA-N	423.332	3.439	30	40	HGEB	
Cc1ccccc1N1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)C(=O)NC1=S	409376321	XAXPCESYWDBXKG-SFQUDFHCSA-N	400.463	3.305	30	40	HGEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	849311	XNPAVFLFDBBLRK-BLRPHQBRSA-N	415.446	3.202	30	40	HGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)n1	6606168	UYOKDCXKJNDMSK-SFHVURJKSA-N	406.463	3.107	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1OC	6661823	AJAHQXAVJKEBBF-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](C)C3)c2ccccc21	9926761	ODERCYKKGQKVGD-BSEYFRJRSA-N	424.497	3.088	30	40	HGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	11907326	UISHXNVLDBBONJ-SZFSDLTGSA-N	404.916	3.127	30	40	HGEB	
CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@H]3CCCO3)c2O)cc1	16806558	GUYQZRWYYMWVGK-GOSISDBHSA-N	410.470	3.323	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639162	WLCMRIRKILSRSS-MHXCMXBESA-N	404.916	3.127	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1ccc(Br)cc1	36476284	BHTZHBPKZKRIAD-UHFFFAOYSA-N	422.304	3.172	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	55723444	GCOOOMSMGWGEOE-MRXNPFEDSA-N	418.490	3.430	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)ccc1O	102487476	BEEDLDNFHQNDQD-GROYHEBESA-N	408.435	3.484	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218437272	GQGDSDUAAHEZHO-ZIFCJYIRSA-N	407.850	3.492	30	40	HGEB	
Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218661248	UGQXLXFANRTXKN-WOIUINJBSA-N	415.511	3.397	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)CO)cc1	225644148	CGOCPOQNRPWDFA-RCCFBDPRSA-N	406.301	3.200	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OCC)c(OC)cc2C)C1=O	409087159	AVVDLEHCIAZTMO-WJDWOHSUSA-N	419.499	3.360	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	6658481	UIZUPRXMCDMDHA-WFDFJMSYSA-N	407.344	3.251	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	6785227	HUCQFNJLMPYIQD-GOBJLOIFSA-N	423.469	3.358	30	40	HGEB	
C=CCn1c(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)nc2ccccc21	12116464	SJDVXEZTRHBFCE-UHFFFAOYSA-N	418.497	3.484	30	40	HGEB	
CCOC(=O)N1CCN(c2nc(F)c(F)c(Oc3ccc(C#N)cc3)c2F)CC1	13734880	RFISJESBBBBJQI-UHFFFAOYSA-N	406.364	3.441	30	40	HGEB	
C=CCSc1nc(OCC)c2c(n1)OC(N)=C(C(=O)OCC)[C@H]2c1ccccc1	67257844	GFBCPFHQPOIRMA-CQSZACIVSA-N	413.499	3.411	30	40	HGEB	
CC(C)(C)OC(=O)N1CC[C@]2(CCN(C(=O)/C=C/c3ccc(OCC#N)cc3)C2)C1	95943382	QEMNUPKPKLHBBR-CJHOVAGGSA-N	411.502	3.462	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(C#N)C(=O)O)cc1	242495165	FXQSRLQATVKFTE-JZXOWHBKSA-N	420.284	3.292	30	40	HGEB	
COc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	852728	PENPNERYCSETMP-QQNJPBSNSA-N	409.441	3.445	30	40	HGEB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1	2657972	GTZDENFUSYPAPM-HSZRJFAPSA-N	404.470	3.261	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	5446305	WXZDWRBTSKRPSP-MRJHHRETSA-N	408.498	3.295	30	40	HGEB	
Cc1oc(-c2ccccc2)nc1C(=O)OCc1nc2ccccc2c(=O)n1CC#N	5538438	YIYVWXWSZNAPDO-UHFFFAOYSA-N	400.394	3.241	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1	13127801	QBJZPVCWQZHEKU-CTNGQTDRSA-N	423.465	3.461	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	13216269	NPXMDFOWJDGDQK-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1ccc2c(c1)OCCO2	13786186	WJRUTGQNVCKCEQ-UHFFFAOYSA-O	410.881	3.452	30	40	HGEB	
C[C@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cccc2[C@H]1C	14116691	ZCYSZGHOUBRBAI-UONOGXRCSA-N	413.499	3.294	30	40	HGEB	
COc1ccc(/C=C2/Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1OC	37857488	HQSVJEUDXNOCNK-FYJGNVAPSA-N	424.497	3.081	30	40	HGEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c2c1	40284522	MZMNUVWSJMAHQO-JOCHJYFZSA-N	404.470	3.014	30	40	HGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	102496630	BEZRPWPJPFVGLK-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2cccc(OC(C)C)c2)cc1)S(C)(=O)=O	113936358	GGXWZSFKQNVJPT-UHFFFAOYSA-N	402.516	3.356	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC	408874710	FNTQCUUWPVFALU-LGMDPLHJSA-N	408.479	3.481	30	40	HGEB	
COc1ccc(N2CCN(c3oc(COc4ccccc4OC)nc3C#N)CC2)cc1	730241	LXICVCPPFYNXBJ-UHFFFAOYSA-N	420.469	3.469	30	40	HGEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc3c(c2)OCO3)C1=O	4680992	GHLTVBUEYVIDGY-IJMXOOHRSA-N	414.414	3.374	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1	5408690	FONVHHZIRQQHHQ-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	6658957	DMSKTFYHRHNVTD-DBWZVEGISA-N	420.600	3.297	30	40	HGEB	
C[C@@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cccc2[C@H]1C	14116687	ZCYSZGHOUBRBAI-KBPBESRZSA-N	413.499	3.294	30	40	HGEB	
C/C(=N\NC(=S)Nc1cccc2cccc(S(=O)(=O)O)c12)c1ccccn1	16940497	ZQYZRZQSDSIZFD-CIAFOILYSA-N	400.485	3.192	30	40	HGEB	
CCOC(=O)c1c(C)c2c(n1C)CC/C(=C\N1CCN(c3ccccc3)CC1)C2=O	17005629	GXNBHPIRDDGTJR-FBMGVBCBSA-N	407.514	3.345	30	40	HGEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3cc(C)c4ccccc4n3)CC2)o1	31529301	UXSHRTQEYUMOEN-UHFFFAOYSA-N	407.499	3.152	30	40	HGEB	
COc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)co2)cc1	31633659	JUPKSSGUPGSUSM-QFIPXVFZSA-N	402.410	3.189	30	40	HGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	408732529	WJLQCJNRVNLLDI-OAQYLSRUSA-N	420.469	3.182	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1	409408404	QIBAHFQOEXNLJI-IDPBPBMLSA-N	417.421	3.315	30	40	HGEB	
O=C1Oc2ccccc2C(=O)/C1=C/NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1	1547211160	QYMNDOHWDOBPRT-MBGNVJMVSA-N	423.446	3.070	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C([C@@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1	106347325	DSUPBOWGYAQECD-PMOQBDJRSA-N	416.481	3.284	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(N4CCCCC4)CC3)C(=O)O[C@@H]1C2	4088016	PPRQNSMKNMTHHR-IRXCLELFSA-N	416.606	3.464	30	40	HGEB	biogenic
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)C1CC1	6658752	QKWSYBFPWLSBEI-WFDFJMSYSA-N	405.328	3.005	30	40	HGEB	
CC1(C)Cc2c(C#N)c(OCCOc3ccccc3)nc(N3CCOCC3)c2CO1	71282926	FGVSAYSTWPDGOT-UHFFFAOYSA-N	409.486	3.099	30	40	HGEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@@](C)(C#N)C(C)C	8072613	PKDULEILUYZTMO-NRFANRHFSA-N	413.547	3.498	30	40	HGEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408533154	JMODXDBBEISTIK-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	408817332	SYTREQGYAMJBLL-MHWRWJLKSA-N	410.813	3.027	30	40	HGEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3O)S2)cc1	408964944	ITUXSNOQGIVVSW-OVCLIPMQSA-N	401.400	3.209	30	40	HGEB	
CN1C(=O)C(/C(=N\CCc2c[nH]c3ccccc23)c2ccc(F)cc2)C(=O)N(C)C1=O	16957049	IZWQCIPKVCHZNR-QQTULTPQSA-N	420.444	3.005	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1	5205633	NLDJFEOXFHFKQN-BZHIBMDNSA-N	424.563	3.046	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	9186400	NSCYQMJMULWTQX-FOQCPVEISA-N	424.906	3.394	30	40	HGEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2ccc(C)cc2C)C1	19132909	UNXPGWSDWHTVLG-HXUWFJFHSA-N	412.555	3.077	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C[C@H](C)NC(=O)c2ccccc2)c1	36776774	WPGAZXXFIBQWMY-IBGZPJMESA-N	421.497	3.302	30	40	HGEB	
COc1ccc(NC(=O)CO/N=C(/N)c2ccc(Oc3ccc(F)cc3)nc2)cc1	58023240	ZFNVQWMRKYUVIZ-UHFFFAOYSA-N	410.405	3.297	30	40	HGEB	
COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cc(OC)ccc1OC	85409439	JGPDMHYWPMULPR-GOSISDBHSA-N	404.426	3.429	30	40	HGEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(I)cc1	100005561	XKNNRRDUVLDLKG-XDJHFCHBSA-N	404.211	3.482	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@H]3O[C@@]132	100772416	IPIRHHXNAVRGBD-SFQRTYCJSA-N	416.606	3.462	30	40	HGEB	biogenic
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1cccs1	100974480	ZEFGSEDEDHSWOR-AUCNZSTQSA-N	423.497	3.337	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301413	PMRRWQZGQQSGOI-ZYGCFWSJSA-N	423.604	3.180	30	40	HGEB	
Cc1cc(C)c(C2=NO[C@H]3[C@H]2C(=O)C=C2N(Cc4ccccc4)CCO[C@@]23O)c(C)c1	8656004	TWBNIFWIJOWEBK-HVCNVCAESA-N	418.493	3.019	30	40	HGEB	
Cc1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	11907339	DBVSVBPKBQHAMV-SZFSDLTGSA-N	400.953	3.296	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1	102876164	TZASLSULUMOSKQ-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102928961	OFGHSPHECQFOHL-PAJPURNCSA-N	415.467	3.063	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)s1	102933253	SKSZNLZTIQTTMG-DPEHCCBOSA-N	405.545	3.195	30	40	HGEB	
COC(=O)c1sc(N2CCN(c3ccc(Cl)cc3)CC2)nc1/N=C/N(C)C	4053244	RDNOQIDGTUYQSY-UDWIEESQSA-N	407.927	3.131	30	40	HGEB	
N/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl	8781459	BWBZXBMRSHYYQK-UHFFFAOYSA-N	414.192	3.433	30	40	HGEB	
COc1cc(/C=C/C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)cc(OC)c1	16172197	RADLGOKWPGPOPY-MULIUROHSA-N	409.461	3.265	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(cc2C#N)CCCC3)cc1	95462353	IQOQIVMWZYMYFJ-UHFFFAOYSA-N	412.515	3.115	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)c1	408616194	XBABTSSEIHRROO-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
CCOc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N\C2CC2)cc1	13095987	QEKVGVVMFJHTPW-ZSXCPXBISA-N	422.510	3.365	30	40	HGEB	
CC(C)c1nc(N2CCN(CC(=O)NCc3ccccc3)CC2)c(C#N)c2c1CCC2	6759132	WWLVQQAKCNFJOG-UHFFFAOYSA-N	417.557	3.004	30	40	HGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1	8738082	SGVZWLNOKIVUQJ-KRWDZBQOSA-N	408.366	3.146	30	40	HGEB	
COC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3	9448278	RFDJBDZFNSXXGU-UHFFFAOYSA-N	423.498	3.461	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)CCc3c(C)noc3C)n2)n[nH]c1=S	12770895	VJIVIDYYXSXUKX-UHFFFAOYSA-N	404.521	3.350	30	40	HGEB	
CC(C)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	22468322	KZFYMSZUSBJLBE-HAHDFKILSA-N	422.525	3.242	30	40	HGEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1	55723398	VTFUNJBUMMQGTH-UHFFFAOYSA-N	418.490	3.430	30	40	HGEB	
N#Cc1cccnc1OC1CCN(C(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1	96102872	RABJXXZUHWHKPV-MRXNPFEDSA-N	424.888	3.030	30	40	HGEB	
N#Cc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1/N=C/c1ccc(F)cc1	100413495	UNPHLLKDPSXWGW-OXKZZOIYSA-N	401.323	3.425	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	220650080	FXLOPRZOAIEBFY-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
O=C(O)c1cc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)ccc1Cl	409236404	FWFVMNAEAMHPIJ-UUYOSTAYSA-N	402.834	3.026	30	40	HGEB	
COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(F)cc1)c1ccccc1	1413190	JTKYWDUTPWLOTR-DYESRHJHSA-N	411.429	3.457	30	40	HGEB	
CCOc1c(Br)cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1OC	3549247	NVJOAOCERXHWIS-JFDDCEBESA-N	409.232	3.085	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)C1	4280346	LLLGGFUGQRDDRD-UHFFFAOYSA-N	400.416	3.295	30	40	HGEB	
CCCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(N)OC2=C1C(=O)CCC2	4655598	NWAZDHWEUUPUQC-LJQANCHMSA-N	415.486	3.346	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCc1nc2ccccc2s1	4979180	TZMNNFSDXQUDPN-UHFFFAOYSA-N	410.411	3.191	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	13004408	FSKIZURPFCMVCJ-OAQYLSRUSA-N	424.497	3.319	30	40	HGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1	13482888	JHGUVNYGDVKRSI-LWLIDHTLSA-N	415.461	3.390	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639126	RAALAXABLWHJJV-MHXCMXBESA-N	404.916	3.271	30	40	HGEB	
CCOc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccccc2)c(=O)n1CC	97995929	HZTSBHVNGOMEDE-UGBJAHLISA-N	419.506	3.120	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccncc1	102857118	KAUUSXGFHZKNNY-MRJHHRETSA-N	423.513	3.162	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(O)c(/C(=N\Nc3ccccc3)[C@H](O)c3ccco3)nc2c1	104296356	OJVZCQBOPJQJNB-FEQHDXENSA-N	405.370	3.386	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(Br)c3)C2=O)cc1	408529341	CQZMECQCNVKJPO-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
N#Cc1ccc(CN2CCC3(CC2)OC(=O)N2CCN(Cc4ccccc4)C[C@H]23)cc1	1549162495	RBXMOTPNVSRGGJ-QHCPKHFHSA-N	416.525	3.229	30	40	HGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nccs1	6441534	VWOQQKLWTHIANP-UHFFFAOYSA-N	401.517	3.251	30	40	HGEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccccc1N1CCOCC1	8132878	QMGOJHKZHHAXSG-UHFFFAOYSA-N	410.543	3.016	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1F	16729458	WMRFMBMMBZSPAW-HXUWFJFHSA-N	412.461	3.364	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)c1ccccc1	32503653	RWYYTINOTQEEOP-JROKQLJMSA-N	420.943	3.251	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634671	UVSZOUCAZNPFDL-WBWGMUNBSA-N	407.344	3.395	30	40	HGEB	
COc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35292145	HPORSRYQYZAGBS-UHFFFAOYSA-N	405.414	3.077	30	40	HGEB	
CCC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	70681113	VGZRXZORRFZAKE-YXUNAXOOSA-N	416.489	3.416	30	40	HGEB	biogenic
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101303252	UADHNVFKACQWFE-MHXCMXBESA-N	400.953	3.296	30	40	HGEB	
Cc1c(/C=N/c2ccc(I)o2)c(=O)n(-c2ccccc2)n1C	101667611	ZZZJXBVNUFWVNG-VCHYOVAHSA-N	407.211	3.433	30	40	HGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccccc1F	2629188	KMMCNHNYTBFAHZ-UHFFFAOYSA-N	423.473	3.348	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccccc3C(=O)NC3CCCC3)CC2)nc1	32879739	DIMCPFSLRHAYNX-UHFFFAOYSA-N	417.513	3.481	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)s1	11916808	AZBXJINXQNVGLE-UHFFFAOYSA-N	402.457	3.495	30	40	HGEB	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(NC(C)=O)c4)CC3=O)n2)cc1	17752410	GORPGRWPHVYBCV-UHFFFAOYSA-N	420.494	3.494	30	40	HGEB	
C=CCN(CC(=O)Nc1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)c(C)c1	6558631	JSGSMHNCDLIETO-UHFFFAOYSA-N	418.515	3.136	30	40	HGEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225013674	DYFMUGCUMHCXSX-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1)C3=O)CN(CCCN1CCOCC1)CO2	94156258	BCNNTKRYQAVRKK-HMAPJEAMSA-N	420.509	3.485	30	40	HGEB	
N#CCCN(C(=O)CN1CCN(C(=O)c2cccs2)CC1)c1cccc(Cl)c1	96128260	DQKGWXRJOKVJMO-UHFFFAOYSA-N	416.934	3.106	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1	5409140	AADUYNBUHAWUCA-FQEVSTJZSA-N	421.453	3.462	30	40	HGEB	
C/C(=N\OCC(=O)OCc1cn2cc(Cl)ccc2n1)c1ccc2c(c1)OCO2	7213347	VECVWNVCNHNLRH-WSDLNYQXSA-N	401.806	3.200	30	40	HGEB	
CC(C)NC(=O)N1C[C@H]2CC[C@@H](CNC(=O)C3(C#N)CCCC3)N2Cc2ccccc21	1565556145	OAVQOTUANWHTIU-VQTJNVASSA-N	423.561	3.158	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300583	RBHYFNVYFYPUCN-LNQCCUSDSA-N	418.515	3.060	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)s1	102529639	XEIKTLXNFRJNJG-SELCWUDQSA-N	422.510	3.468	30	40	HGEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccco3)CC2)o1	21799702	TYYWKKVWSWEXMD-CMDGGOBGSA-N	404.426	3.281	30	40	HGEB	
O=C1[C@H](C(O)(C(F)(F)F)C(F)(F)F)CC[C@H]1C(O)(C(F)(F)F)C(F)(F)F	59365265	NVMISAZNGOTJHN-QWWZWVQMSA-N	416.158	3.293	30	40	HGEB	
COc1cc(OC)c(C2=CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c(OC)c1	10672806	QHEDPEHPTAHEGQ-UHFFFAOYSA-N	414.483	3.062	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1	6078404	FXYFBUNXQHUBFJ-JBCNATCCSA-N	423.513	3.162	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1	5323173	QOFMWFPHERWBNC-WFDFJMSYSA-N	405.328	3.005	30	40	HGEB	
C=CCn1c(C)cc(C(=O)CN(CC)CC(=O)Nc2ccc(NC(C)=O)cc2)c1C	7681141	BQZHUMLRZNWPHU-UHFFFAOYSA-N	410.518	3.393	30	40	HGEB	
CC(C)(C)c1ccc(C(=O)C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)cc1	48288601	FXVATZGMQYCFAT-UHFFFAOYSA-N	406.486	3.253	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(-c4ccccc4)cn23)n(C)c1=O	4304040	LWTJGPXXMBZZPK-UHFFFAOYSA-N	411.465	3.300	30	40	HGEB	
C=CC/N=c1\scc(-c2ccccc2)n1[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5257637	IWLJMUVMSARHGI-IWDXVVFQSA-N	411.483	3.479	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@H]12	8454034	JKBQJTPECWCSMQ-UBFBPUDLSA-N	423.424	3.135	30	40	HGEB	
CC[C@@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	8992409	UYVVYSKBVKKBGQ-MBJNHZFRSA-N	401.484	3.266	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2ncc(-c3ccc(F)cc3)o2)cc1	11982597	FZUFDVABVDPNFV-UHFFFAOYSA-N	416.430	3.302	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1cccs1	13720536	ZHPRNHWVMVLSQE-IBGZPJMESA-N	409.511	3.380	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1	16734495	MOVQTDZOBPPIHA-NRFANRHFSA-N	423.465	3.485	30	40	HGEB	
CCOCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(OC)c(OC)cc21	101035611	MSIKMDFEPDNIHP-LNVKXUELSA-N	411.483	3.369	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1	102752795	DPILDOAYPHSHQE-SELCWUDQSA-N	408.483	3.115	30	40	HGEB	
C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O	409059728	XIFBIRCLAIHCER-QGOAFFKASA-N	422.462	3.382	30	40	HGEB	
COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1	872365	RGELOVVERDOYPM-HLGQQVFSSA-N	417.918	3.398	30	40	HGEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12	1271259	RURBUSXXXQOGQV-ZGUVFNMESA-N	402.458	3.283	30	40	HGEB	
COc1ccc2[nH]c3c(=O)n(/N=C\C(C)=C/c4ccc5c(c4)OCO5)c(O)nc3c2c1	2277225	DYRPQLOATZOTCS-BBWAGBQJSA-N	418.409	3.258	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(OC)cc3)nc12	7076688	WXFZMWWZKYPANL-UHFFFAOYSA-N	421.526	3.464	30	40	HGEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OCC)C1=O	8993726	YLWBSEJQTWHITR-NTEUORMPSA-N	424.272	3.061	30	40	HGEB	
Cc1ccc(-c2cc(C(=O)NCCCc3[nH]nc(N)c3C#N)c3ccccc3n2)o1	9378144	AWBYEOCRYCUOBR-UHFFFAOYSA-N	400.442	3.343	30	40	HGEB	
C#CCOc1ccc(CN2CCC(c3cc(O)nc(N4CCCC4)n3)CC2)cc1OC	19550151	GBKHNCNISAZTIH-UHFFFAOYSA-N	422.529	3.183	30	40	HGEB	
C[C@H]1C[C@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1	40070978	WUHATBATFJNQSJ-LPHOPBHVSA-N	417.575	3.385	30	40	HGEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc1	107730745	IQFWWQZFKNUXPQ-CBGOUWHASA-N	417.512	3.460	30	40	HGEB	
C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2ccc(C)cc2)c1=S	8550211	WNMUMTQCHFZRJK-UHFFFAOYSA-N	419.514	3.340	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(O)c2)cc1	9330095	KTBUYWBJQCGESZ-QRQCRPRQSA-N	418.453	3.417	30	40	HGEB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118692	YBAZFRKAAZVKJU-KUHUBIRLSA-N	408.424	3.381	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	6812675	WRAPKCFJUGOBFH-GHNGSUTGSA-N	400.500	3.130	30	40	HGEB	
COc1ccc(C(=O)Nc2sccc2C#N)cc1S(=O)(=O)NC1CCCC1	7814295	IJLBVIQLJPTMFC-UHFFFAOYSA-N	405.501	3.102	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	9056360	CRAOMVRUTBYWOR-LQDNNDEMSA-N	424.412	3.345	30	40	HGEB	biogenic
Cc1[nH]c(=O)nc(SCC(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)c1C#N	10028642	DQJRDOLLRNZWRI-UHFFFAOYSA-N	412.471	3.112	30	40	HGEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	12774385	NZNGIJBALVNRGD-AWEZNQCLSA-N	410.440	3.307	30	40	HGEB	
C=CCn1c(CC(=O)Nc2nccs2)nnc1SCc1ccc([N+](=O)[O-])cc1	13955995	XRIINWBZLDLVFG-UHFFFAOYSA-N	416.488	3.302	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(Cl)cc2)cc1	15920064	UNHUMNAGRKUOKC-SFHVURJKSA-N	401.846	3.309	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c(C)c1	18182302	PZFFQFIYCUXWBP-KRWDZBQOSA-N	417.494	3.326	30	40	HGEB	
Cc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)s1	18200532	VMCHJKZNIPMDTD-HWPZZCPQSA-N	411.508	3.453	30	40	HGEB	
N#CCc1ccc(OC[C@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1	22935026	YOQVKXQZHDZXAL-XMMPIXPASA-N	415.537	3.463	30	40	HGEB	
CCOC(=O)c1cnc(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nc1N	26246226	CXJGOIVYJCCCTA-LICLKQGHSA-N	412.515	3.208	30	40	HGEB	
C=CCN(C(=O)C1CCN(C(=O)c2ccncc2)CC1)c1nc2c(s1)CCCC2	36391990	XMDBDXPYFDAITG-UHFFFAOYSA-N	410.543	3.488	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	36638731	OITDWUQOCQABCJ-DOWBCWJZSA-N	404.916	3.127	30	40	HGEB	
N#C[C@H](C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1	70036905	SHPLDULGLSJJSB-GXSJLCMTSA-N	402.419	3.316	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(OC)c1	102746535	GJWHUONRWHZBQI-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	104188725	NQXYBNXIKQCXPZ-WOOAAIBNSA-N	422.872	3.444	30	40	HGEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(I)cc2)c(F)c1	409199451	CTXCANCFWHWVOT-UHFFFAOYSA-N	424.169	3.097	30	40	HGEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC#N)c1	3286714	WNEYBGZZJQEJDR-UHFFFAOYSA-N	420.874	3.410	30	40	HGEB	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@]1(NC(=O)c1ccco1)C(F)(F)F	3629143	WEGDPHICDWBGPJ-IBGZPJMESA-N	406.360	3.216	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	5305642	RBHYFNVYFYPUCN-IOGQSSPCSA-N	418.515	3.060	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1	5444310	FXYFBUNXQHUBFJ-MRJHHRETSA-N	423.513	3.162	30	40	HGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/NC2=NC(=O)[C@H](C)S2)cc1	6167877	YRWAATZIKVZRTG-HXJASHHUSA-N	417.512	3.013	30	40	HGEB	
CN1CCN(/N=C/c2c(-c3ccccc3)nn(-c3nc4ccccc4s3)c2O)CC1	20567726	RSUPKLICGZCQHS-HZHRSRAPSA-N	418.526	3.436	30	40	HGEB	
CCOc1cc(/C=N\NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC(C)C	32577086	RQZDGSRTHKACCH-BKUYFWCQSA-N	422.503	3.202	30	40	HGEB	
COc1ccccc1OC/C(O)=N/S(=O)(=O)c1ccccc1Br	48609502	VJUIGVHLXFPVOM-UHFFFAOYSA-N	400.250	3.182	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(OC)c21	100564495	LNNAXVNMELJEBO-FCQUAONHSA-N	421.478	3.292	30	40	HGEB	
C=CCNC(=O)c1ccc(OC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1	224787486	HPTPWSOSLXILDN-UHFFFAOYSA-N	408.907	3.085	30	40	HGEB	
O=C(O)c1ccc(Cl)c(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)c1	409238414	ZQBIHJIWCOXZFM-WSDLNYQXSA-N	402.834	3.026	30	40	HGEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1nccs1	409341324	BFNAPIFGBHPLJX-UHFFFAOYSA-N	417.516	3.239	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1	102716171	WIXIPGRQZXALCH-JBCNATCCSA-N	424.497	3.493	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1	102883273	AKPBNHBFDKHURW-NHFXJNLRSA-N	412.486	3.360	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	5799892	DZVSJHHTXBIVMQ-GHNGSUTGSA-N	402.853	3.462	30	40	HGEB	
N#Cc1ccc2[nH]cc(CN3CC[C@@]4(COCc5cnc(NC6CC6)nc54)C3)c2c1	306138273	RTYCSUHWILYUQL-QHCPKHFHSA-N	400.486	3.078	30	40	HGEB	
COc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409362922	UESGFICVRFICPT-UHFFFAOYSA-N	408.639	3.409	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1Cl	409199463	CXJANFMGRIIUDQ-WJDWOHSUSA-N	406.891	3.305	30	40	HGEB	
CN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150311	BICPWDQEUPLEID-XGHAMVSDSA-N	407.495	3.393	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	6658473	PYRMGAMDBUDISL-QLTQQZPISA-N	407.344	3.251	30	40	HGEB	
C[C@@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N	7433735	LZHHHBKPZPGGHJ-LJQCHSNASA-N	423.513	3.151	30	40	HGEB	
C#CCOc1cccc(CN2CCC3(CC2)CN(C(C)=O)Cc2ccccc2O3)c1	12365525	LKLZUTWXMSWXTF-UHFFFAOYSA-N	404.510	3.474	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc(N[C@H](C)C(=O)Nc2cccc(C#N)c2)ccc1C	12633131	JKUMALOQSFLIKA-MRXNPFEDSA-N	414.531	3.336	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2	18219588	XDDSDQYPVMGEKP-QGZVFWFLSA-N	416.478	3.340	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32502987	PXBZQXAWWJYANV-JDGZLABWSA-N	423.604	3.324	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102511600	FJLPHTHWSPZEAK-GHNGSUTGSA-N	410.382	3.225	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1	102752793	DPILDOAYPHSHQE-GHNGSUTGSA-N	408.483	3.115	30	40	HGEB	
CCOC(=O)COc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cccc1OC	409043303	YUQMRQZFIHMNOY-HCGXMYGOSA-N	420.281	3.351	30	40	HGEB	
Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1CC(=O)OC(C)C	409362919	SNSKZPTXMVCYPY-UHFFFAOYSA-N	418.453	3.199	30	40	HGEB	
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1	585294332	POZOUMQOLKJADU-SFHVURJKSA-N	419.514	3.267	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1	102538791	FXDZXAXRWZOJOA-NHFXJNLRSA-N	401.422	3.107	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1	102929991	WFZCCSLCURXDNQ-MRJHHRETSA-N	417.465	3.404	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCCSc2ccc(Cl)cc2)c1	12861049	LUPBMPUASPFUQX-UHFFFAOYSA-N	410.948	3.326	30	40	HGEB	
CN(/N=C/c1ccc2c(c1)OCO2)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	6226903	BLJAMAJGTWTXEM-HZHRSRAPSA-N	423.521	3.051	30	40	HGEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc(OC)c1OC	409015321	ZNCMLVZYWIWVPY-PILJQMSFSA-N	405.472	3.420	30	40	HGEB	
COc1cc(/C=C/C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)cc(OC)c1	16172196	RADLGOKWPGPOPY-XMGLVOBQSA-N	409.461	3.265	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)cc2)C1=O	408530366	FDPQYTHECWYPBF-ZDUSSCGKSA-N	416.231	3.059	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1	1889122679	NGUCLTFSWDODCG-UHFFFAOYSA-N	424.511	3.115	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccccc2)cc1	18144649	UEKVIJSTUYQKSZ-UHFFFAOYSA-N	406.467	3.412	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1	13577337	QUKOATFSHYGWLS-INIZCTEOSA-N	403.467	3.017	30	40	HGEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(OC)cc3)ccc21	9166905	DCCITBYXAVEWOO-UHFFFAOYSA-N	416.499	3.434	30	40	HGEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	11907348	UWEITVPQZIGGIL-NGZNEDOZSA-N	404.916	3.127	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1	17180240	SHDXRPFOIJCMMZ-HXUWFJFHSA-N	411.454	3.324	30	40	HGEB	biogenic
CC(C)OC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccsc2)c1C#N	19852915	NOAUKCSMBFVAIK-UHFFFAOYSA-N	400.485	3.139	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505082	WDQRXGVJHDSWRA-GTBJWYNWSA-N	420.478	3.353	30	40	HGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)C(C)C)CCO1	72389067	YBUBLHYPBHBPLK-VWLOTQADSA-N	406.526	3.452	30	40	HGEB	
CCCCCn1/c(=N\C(=O)c2ccco2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102549903	NMRSLALJSBRUFH-QOMWVZHYSA-N	415.453	3.354	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	102932403	WDYYDYIPPABGAF-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1	239135280	KZKKWYQBWMMMGH-HRFMKDBOSA-N	416.433	3.120	30	40	HGEB	aggregator
COc1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408537749	XANBGSNRIBYTNF-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	409207412	WDEAIAUUOKOJGK-MLPAPPSSSA-N	416.437	3.047	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102803588	GYYKYCXXNDFLTH-HVESIFNPSA-N	412.423	3.385	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cc(C)cc(C)c3)c2C)c1	25963988	UJEZHYUEZJQRSV-UHFFFAOYSA-N	417.465	3.414	30	40	HGEB	
C=CCN(C(=O)Cn1c(C)csc1=O)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	12987177	JFRMSJNRMKVJKC-UHFFFAOYSA-N	416.484	3.469	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)/C(=C\c3ccc(N(C)C)cc3)S2)c(OC)c1	4119115	YIKHPACRHRMILV-YCHSJLLCSA-N	410.499	3.364	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	13831692	YORFZOKUUKWPGU-SPLOXXLWSA-N	424.472	3.289	30	40	HGEB	
N#Cc1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	14019147	IJHPRMFDGFWFCP-OAHLLOKOSA-N	403.891	3.251	30	40	HGEB	
COc1ccc(-c2ccc(/C=C3\SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1	28120600	LFCXGCRJLFPHJD-HKWRFOASSA-N	422.510	3.457	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCC	408902148	KWYKUQIYLYACDA-FOWTUZBSSA-N	400.500	3.025	30	40	HGEB	
COc1ccc(C(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1OC	226095434	GHLHJXDLYUQSSY-UHFFFAOYSA-N	407.470	3.261	30	40	HGEB	
C=CCOc1ccc(C=c2sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC	254741772	CHBBERCIJJXDPD-UHFFFAOYSA-N	405.479	3.248	30	40	HGEB	
CO[C@@]1([C@@H]2COc3cc(OCc4ccccc4)ccc3C2=O)C=C2OCOC2=CC1=O	5664326	NVZWOGAFJQUTGU-HOYKHHGWSA-N	420.417	3.197	30	40	HGEB	
COc1cc(-c2c3cnn(C(C)C)c3nc3c2sc(=O)n3CC#N)cc2c1OCO2	85412683	GPTHIQKGIYNJCG-UHFFFAOYSA-N	423.454	3.316	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1	104220725	JVTATFOSDZREDY-NHFXJNLRSA-N	410.470	3.245	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1	17159934	OWSSSAQOGWFIIV-IBGZPJMESA-N	415.442	3.220	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102531416	LFUHKCZHTKIXRV-LFVOPCPISA-N	424.409	3.190	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1	102888604	UWZKMADUIXPFRF-YDJIHCHBSA-N	410.470	3.327	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)cc2)C1=O	408534429	LYEYIHDHWPEXEU-CQSZACIVSA-N	400.232	3.359	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)ccc1OC	408741047	NOHHMWGDMZOMJA-XMHGGMMESA-N	406.438	3.489	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C34CC4)o2)cc1	4832024	HDUZTSGWMQHIQQ-RWTFGZMKSA-N	416.433	3.264	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc(OCC)c1O	59679401	JEXBTGNKDFZBKE-SFQUDFHCSA-N	408.479	3.351	30	40	HGEB	
CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I	101482729	CPDJRJABMXMGHD-LUOFJIKJSA-N	402.257	3.222	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2ccccc2)CC1)OCO3	20151388	IMUKLLYOVUKHOE-UHFFFAOYSA-N	400.438	3.188	30	40	HGEB	
C=CC/N=c1\scc(-c2ccccc2)n1[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	5257635	IWLJMUVMSARHGI-BXQLPYTCSA-N	411.483	3.479	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	4739628	JOYPGHKATDOJHP-DJKKODMXSA-N	405.208	3.219	30	40	HGEB	
COc1cccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408536231	QMGZECADBAJNNL-HNNXBMFYSA-N	405.332	3.316	30	40	HGEB	
C[C@H](C/C(O)=N/S(=O)(=O)Cc1cccc2cccnc12)NC(=O)C1CCCC1	89894545	LNCNNQHJGZJEBM-CQSZACIVSA-N	403.504	3.106	30	40	HGEB	
Cc1nc(Nc2nc(C(=O)NC(C)(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294618	SIIYJOBDJMFXNH-AWEZNQCLSA-N	413.551	3.216	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccccn3)c1=O)=N2	1480251	MUYYCUHBAJHBMC-VOMPUTFMSA-N	421.909	3.017	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20263803	ZCRIKBNOBAZITG-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
CCOC(=O)c1ccccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	20112577	WGACVPIUUQZHAZ-GOSISDBHSA-N	423.465	3.212	30	40	HGEB	biogenic
C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3	16995332	LZFMLENFCDOJAP-GFCCVEGCSA-N	415.540	3.371	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1	102929636	SWQPYBNCHYACCS-UYAGBXLBSA-N	411.429	3.435	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	105182568	ODGQDBFPPXURQH-QKMOMTBNSA-N	402.406	3.176	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@@H](C)CC1=O)N2	22608589	RAJRYKQYNJEOMY-QGHHPUGFSA-N	418.906	3.465	30	40	HGEB	
C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O	28536717	VAJQLWGYRQXBLC-UHFFFAOYSA-N	411.462	3.098	30	40	HGEB	
COc1ccccc1/N=C1\SCCCN1C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	24767109	SXOQEKDTXVROOM-NFICGAQRSA-N	405.545	3.102	30	40	HGEB	
C=CCNC(=O)c1c(N)n(Cc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2388508	HBZGYTLZRIMUBS-UHFFFAOYSA-N	417.469	3.148	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C[C@@H](C)NC(=O)c2ccccc2)c1	36776772	WPGAZXXFIBQWMY-LJQANCHMSA-N	421.497	3.302	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCC(O)CC2)c1	13009739	MVBYWSHPWMPGCF-UHFFFAOYSA-N	414.527	3.101	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)Cc2cc(OC)c(OC)c(OC)c2)c(C#N)c1C	7778273	HGABIRUPQRKKCG-UHFFFAOYSA-N	418.471	3.312	30	40	HGEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	409071184	FRMGDRZQZCFODF-XMHGGMMESA-N	416.433	3.102	30	40	HGEB	
N#Cc1csc(C(=O)NCc2c(Br)cncc2Br)c1	1129069603	WSGOKYPMIVADQG-UHFFFAOYSA-N	401.083	3.470	30	40	HGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2	12655884	XFMPZUDTDPMMJQ-MWJPOEIKSA-N	402.487	3.141	30	40	HGEB	biogenic
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1O	6945114	LLQZKCNVBSGIBP-VZUCSPMQSA-N	401.484	3.472	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C34CC4)o2)cc1	4832022	ODGQDBFPPXURQH-BAEVBPSWSA-N	402.406	3.176	30	40	HGEB	
C=CCOc1ccc(C2=NO[C@@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC	6660416	KCCBSRDBUHLFAI-OAQYLSRUSA-N	410.426	3.163	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)c1	6670429	VSADDPUGTGFLAM-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C	6786981	VEMXZOFVXJRZPX-OAHLLOKOSA-N	413.499	3.382	30	40	HGEB	
OC([C@@H]1CCC=NN1C(O)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	73332041	YUMNEBSXOBFUME-BYPYZUCNSA-N	416.162	3.106	30	40	HGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102717728	OEGTYJXQBZEYCM-WOOAAIBNSA-N	418.405	3.396	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)s1	102752318	XGSDRRRZVRWWOM-IBOXJLQUSA-N	412.471	3.061	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	102799610	GTPAYQIBOBTOON-HVESIFNPSA-N	416.271	3.253	30	40	HGEB	
Cc1cc(Cl)ccc1NC(=O)[C@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/N	104278324	QZMHTTAHZVBKRU-HXNWEGJNSA-N	419.268	3.053	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	218116342	WZFTZBJSZUIYCE-CMKODMSKSA-N	419.886	3.361	30	40	HGEB	
N#Cc1ccc(CN2CCN(c3cc(C4CCOCC4)nc(C4CC4)n3)CC2)cc1	1888890796	IKZFLEVTWRJHFE-UHFFFAOYSA-N	403.530	3.442	30	40	HGEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(Br)cc1	4963421	CFIWKVBDAUUCIG-GZTJUZNOSA-N	412.265	3.368	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	6813170	JJRFCWBXNLVLHY-SELCWUDQSA-N	413.543	3.442	30	40	HGEB	
CN(CC(=O)Nc1ccccc1Cl)CC(=O)N(CCC#N)c1ccccc1F	13096726	HMCRNQWELACNRX-UHFFFAOYSA-N	402.857	3.296	30	40	HGEB	
CN(C(=O)COc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2)c1ccccc1	71280203	ZOVSKHWPWDRVLD-UHFFFAOYSA-N	420.513	3.447	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1	242722869	XXPZGEDOCRPOSH-DBXWQHBBSA-N	401.484	3.089	30	40	HGEB	
N#Cc1cnc(N2CCC3(CC2)OCCN3C(=O)c2ccc(Cl)cc2Cl)nc1	1396811	OKQOATSBWYMMSH-UHFFFAOYSA-N	418.284	3.124	30	40	HGEB	
C=CCNc1nc([C@@]2(C)C[C@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	1786075	ZODBUEYXUFSRTI-XMCHAPAWSA-N	408.520	3.268	30	40	HGEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)c(F)c1	2118675	VBOLBFCVPCPDRQ-INIZCTEOSA-N	407.413	3.082	30	40	HGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1occc1C	3348420	RLUADMJQIKNJET-UHFFFAOYSA-N	409.471	3.110	30	40	HGEB	
COc1ccc(-c2nnc(S)n2/N=C\c2cc(OC)c(OC)c(OC)c2)cc1	4680340	LUHQPBXHUQDLRN-JAIQZWGSSA-N	400.460	3.150	30	40	HGEB	
C=CCNC(=O)c1cccc(S(=O)(=O)Nc2cc(C)ccc2Br)c1	6177805	STYXQLAQCYBRMB-UHFFFAOYSA-N	409.305	3.474	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1	8968638	XKJDMNFZVFASSM-MRXNPFEDSA-N	420.234	3.159	30	40	HGEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1	16046750	UCHGXWDPZLKNEC-IBGZPJMESA-N	414.303	3.480	30	40	HGEB	
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[nH]c(=O)c32)cc1	22610096	SBLHGEMEBLAOSS-KRWDZBQOSA-N	421.501	3.104	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@H](c1ccc(F)cc1)c1cccs1	40115135	KKUCGZPNYOGGJL-LJQANCHMSA-N	421.457	3.264	30	40	HGEB	
C#CCN(C[C@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1	72268215	DHVTYPZEQOZJHK-VQIMIIECSA-N	407.917	3.440	30	40	HGEB	
CCN(CC(=O)Nc1ccccc1SCC#N)C1CN(C(=O)OC(C)(C)C)C1	84765632	RHIASKSIYDIBOV-UHFFFAOYSA-N	404.536	3.182	30	40	HGEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225086643	VOYJRNSGUHFFHB-UHFFFAOYSA-N	407.404	3.201	30	40	HGEB	
COc1ccc(CCN2C(=O)C[C@@H](C(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1	2729843	ZKUAOGINMIPJMJ-DVCONVQISA-N	417.918	3.398	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(OC)c1	4019554	SPAZVEMDVPHEKY-SPLOXXLWSA-N	423.465	3.243	30	40	HGEB	
C#CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	9264383	JJWJVWPFHFSNAZ-VCHYOVAHSA-N	422.182	3.052	30	40	HGEB	
COc1cc(C#N)ccc1OCC(=O)N1c2ccccc2NC(=O)C[C@@H]1C(F)(F)F	13005875	SZDJPNKOPCTJIN-QGZVFWFLSA-N	419.359	3.252	30	40	HGEB	
C#CCOc1ccc(CN2CCC3(CC2)CNC(=O)c2ccccc2O3)cc1OCC	19532187	ODWIUIRNECHIFQ-UHFFFAOYSA-N	420.509	3.254	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(O)=Nc3ccc(Cl)cc32)nc1	20987033	KNCLOGQKXLRFFW-UHFFFAOYSA-N	407.883	3.183	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607003	RJSCLWCNHIGOND-KRWDZBQOSA-N	421.457	3.233	30	40	HGEB	
COCCOc1ncccc1-c1noc([C@@H]2CCCN2Cc2cccc(C#N)c2)n1	35424971	KPBZMUFHGLKYQK-IBGZPJMESA-N	405.458	3.366	30	40	HGEB	biogenic,in-vitro
COc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	102723223	SUAWPBREOOHMTQ-SELCWUDQSA-N	400.500	3.130	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218441764	QICDEYQSJTUPCK-AOIWGVFYSA-N	407.850	3.492	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2Br)C1=O	408534066	LBDZSLDXZUQHGM-NSHDSACASA-N	416.231	3.059	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310605	KKZWFEOEJJNDSV-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccsc2)cc1OC	18198931	IFKOEBAISLHHGJ-ORAYPTAESA-N	423.498	3.355	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(OC)cc1	16700363	CMETWSUYYPYMEF-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
O=C(O)c1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2)c1	409364148	VLHAWLTZHSYRTE-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225668998	UGQXLXFANRTXKN-JQVVWYNYSA-N	415.511	3.397	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	224270478	MHMQTNCYYQFZCI-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1)c1ccc(Br)cc1	5484025	OHPTWWMVQSJAIF-INIZCTEOSA-N	402.244	3.020	30	40	HGEB	
N#Cc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c2ccc(Br)cc12	6398879	VNPGZWBBAQKUFD-UHFFFAOYSA-N	412.243	3.321	30	40	HGEB	
COC(=O)C1=C(C)Nc2sc(C#N)c(N)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	13624509	VNUDVWLDSCKNNI-HNNXBMFYSA-N	415.471	3.232	30	40	HGEB	
Cc1cc(C)n([C@@H](C)CNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)n1	19573233	OEPAYLWGOIHIPX-FQEVSTJZSA-N	424.508	3.471	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc3ccccc3n2)CC1	32768386	PNASFHGACVYKSD-UHFFFAOYSA-N	420.494	3.146	30	40	HGEB	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	40488479	ZJKQGFNLVORQJO-NHDPSOOVSA-N	420.878	3.060	30	40	HGEB	
CCOc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)cc1	102960963	QEKVGVVMFJHTPW-OGADNQTASA-N	422.510	3.365	30	40	HGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC	408752335	HUZAZYRIEPYNPM-VCHYOVAHSA-N	413.293	3.087	30	40	HGEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21	409178631	NIFBGUTYOPYQJW-XYZXKQHYSA-N	419.481	3.044	30	40	HGEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(I)cc1	7945877	QIHTUSFYUGOAOJ-SFQUDFHCSA-N	414.268	3.302	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1	12371543	HGMCFLYXQSKMLN-FQEVSTJZSA-N	421.428	3.378	30	40	HGEB	
O=C(CCc1cc2ccccc2o1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12946575	KJDRZFSHYHFPET-UHFFFAOYSA-N	411.483	3.475	30	40	HGEB	
O=S(=O)(c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1)N1CCOCC1	100015079	NVIAYHHQGMAWRB-RGVLZGJSSA-N	415.298	3.471	30	40	HGEB	
CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)c1O	100067988	XRWVZSPWRNDJNS-UHFFFAOYSA-N	418.442	3.459	30	40	HGEB	biogenic,in-vitro
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cccc(Cl)c21	100893870	QCUNDOAVQLMUEV-LNVKXUELSA-N	423.881	3.384	30	40	HGEB	
N=C(N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1)c1nonc1N	2202412	OVAKILYKAKIDBB-GZIVZEMBSA-N	405.245	3.487	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1	2664401	AKDVXQPHUDMGMF-JLTOFOAXSA-N	418.542	3.176	30	40	HGEB	
N#Cc1ccc(COC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	4790245	YFEXYYMCFKPARA-UHFFFAOYSA-N	418.902	3.356	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(F)cc1	4996586	ROZUHIINDSYSIL-GTOLFZDISA-N	401.419	3.114	30	40	HGEB	
Cc1sc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c(C#N)c1C	5268578	FXMZJRJDCNGVCP-UHFFFAOYSA-N	409.558	3.338	30	40	HGEB	
COc1cc(OC)c(N2C[C@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)cc1Cl	7537152	YRCWIFPIKIOVRA-OAHLLOKOSA-N	414.845	3.325	30	40	HGEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	12911399	NRTJOTZTZLTQJM-UHFFFAOYSA-N	409.511	3.086	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCN(C)C)cc1	16700323	IPFPWESRVLJTBI-OAQYLSRUSA-N	424.497	3.152	30	40	HGEB	
C=CCOc1ccc(CN(C)[C@@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1	22729925	FTLLCVMAOPJYJQ-LJQANCHMSA-N	410.470	3.033	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1cccnc1Cl	31420234	CDESIUDNIYFNGO-UHFFFAOYSA-N	406.895	3.238	30	40	HGEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)cc1	101021438	MKOHZQBEUIYAHW-FFVAUFQDSA-N	404.422	3.264	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101317112	UHQMCWKMCYSRSR-ABUFQMGBSA-N	408.589	3.459	30	40	HGEB	
CCOS(=O)(=O)CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C	263611961	XRKNWTZSYZQKIU-QDRUEPRISA-N	424.559	3.406	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Br)c(C)c2C)c(=O)c1C#N	409371277	HIRVCQJBOGEVJY-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
COc1c(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C	585295257	RXCHCLGVVAZFJJ-FQEVSTJZSA-N	403.490	3.480	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1	2487307	HTDIBVVLGLSWGB-SJKOYZFVSA-N	402.472	3.082	30	40	HGEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O	6242468	SFKKXRBJZKHMOQ-VXLYETTFSA-N	402.432	3.283	30	40	HGEB	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3[C@H](C=O)[C@]4(O)C[C@H](OC(C)=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C	6614741	HPQMJXALUMCQSM-SFQFWGRTSA-N	406.519	3.042	30	40	HGEB	
CC[C@H](C)[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	8992410	UYVVYSKBVKKBGQ-FEPVMLSSSA-N	401.484	3.266	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCc2c[nH]cn2)c1	12371542	HGMCFLYXQSKMLN-HXUWFJFHSA-N	421.428	3.378	30	40	HGEB	
N#CCCNC(=O)CSc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1	12593425	USTOAEOGXGUBSZ-UHFFFAOYSA-N	403.411	3.302	30	40	HGEB	
Cc1ccccc1C(=O)Oc1ccccc1/C=N/Nc1nc(=O)c(C(C)(C)C)n[nH]1	16776927	HZPBICVYNMBVIG-YDZHTSKRSA-N	405.458	3.436	30	40	HGEB	
Cc1ccc(NC(=S)/N=C(\NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	18083621	DZVPQHXSTRNHEO-UHFFFAOYSA-N	408.535	3.122	30	40	HGEB	
N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl	19961638	MGFYBOAEMROXNO-OCCSQVGLSA-N	418.284	3.291	30	40	HGEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NCC(F)(F)F)cc2)cc1	32420350	RGNMQMNYGDIDMR-UHFFFAOYSA-N	414.405	3.344	30	40	HGEB	
CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@H](C=O)[C@]2(O)C1	6614760	HPQMJXALUMCQSM-HSGVVPIZSA-N	406.519	3.042	30	40	HGEB	
N#Cc1c(NC(=O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)sc2c1CCC2	8231801	FHIFBXKPBLGASL-UHFFFAOYSA-N	421.526	3.027	30	40	HGEB	
CC(C)(C)c1cc(/C=N/N2C(=N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc(C(C)(C)C)c1O	9482279	UHZLZTIVWTXICI-SFXFIGNESA-N	423.604	3.470	30	40	HGEB	
CNc1oc(-c2ccc(OC)c(S(=O)(=O)N(C)Cc3ccccc3)c2)nc1C#N	13685998	TYGLAWKKBSBWCI-UHFFFAOYSA-N	412.471	3.084	30	40	HGEB	
C[C@@H](Sc1n[nH]c(=O)n1CCc1ccccc1)C(=O)N(CCC#N)c1ccccc1	26335630	AJQRPCSNVLYPII-QGZVFWFLSA-N	421.526	3.242	30	40	HGEB	
Cc1cc(C)n2nc(CCCNC(=O)c3csc(-c4ccco4)n3)c(C#N)c2n1	48235790	AFVUURPMNZMDTK-UHFFFAOYSA-N	406.471	3.297	30	40	HGEB	
COc1cc([C@@H](C#N)NC(=O)Cc2ccc(-n3cccc3)cc2)cc(OC)c1OC	58251366	PTOCIALWYWBNJL-LJQANCHMSA-N	405.454	3.427	30	40	HGEB	
Cc1cccc(N2NC(=O)/C(=C\c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)c1	100164073	GQOASFIIALGBQH-GZTJUZNOSA-N	423.432	3.143	30	40	HGEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224842255	UZCCOOIVIWSSHS-UHFFFAOYSA-N	423.874	3.279	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3cc(C(=O)O)ccc3Cl)C(=O)NC2=S)cc1	408753774	HZIYUHTZOLJMSE-YOZVVDKVSA-N	415.858	3.113	30	40	HGEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/C=C/c1ccccc1	4871918	KVSHJYZQWQMNMM-ADCWSOHQSA-N	402.545	3.231	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccn1	16755546	FOPHNFOENATUMU-UHFFFAOYSA-N	411.487	3.274	30	40	HGEB	
Cc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)s1	18200530	VMCHJKZNIPMDTD-QLJPJBMISA-N	411.508	3.453	30	40	HGEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CSc1nnnn1C1CC1)CCCC2	24570272	MRJDLIVQKJRQOI-UHFFFAOYSA-N	419.514	3.280	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)c1ccccc1	32503937	SUFFIQDEONDCSM-JROKQLJMSA-N	420.943	3.251	30	40	HGEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3ccc(Cl)cc3)C2=O)cc1	100496350	KOEYOXCHRWUGOI-CNPYVQQSSA-N	416.890	3.272	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303858	MCEMUTMMEUGTIR-UOCPZWJTSA-N	407.344	3.251	30	40	HGEB	
C=CCNC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccc(C)cc2)c1	224820356	HIEOQOJWCIDIML-UHFFFAOYSA-N	402.516	3.130	30	40	HGEB	
N#Cc1cnc(N2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)c(Cl)c1	1775967809	ADELTYVNURPMQJ-UHFFFAOYSA-N	408.897	3.029	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/N=C2CCCC2)NC1=O)Nc1ccc(Br)cc1	6829120	ZKBXJAPNUZOGPN-ZDUSSCGKSA-N	409.309	3.295	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1	102504272	UUJHCKRRQBDTLF-HOGKFDNTSA-N	420.509	3.139	30	40	HGEB	
COC(=O)c1ccc(COc2ccccc2/C=N/n2c(S)nnc2C(F)F)o1	2793292	JCEKUPYCTNAZBU-DNTJNYDQSA-N	408.386	3.345	30	40	HGEB	
O=C(/C=C/NCCN/C=C/C(=O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	22922811	WTRNMIPERTXCIO-ZPUQHVIOSA-N	402.920	3.072	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2cccc(C)c2)(C(F)(F)F)N=C1c1ccccc1	12462729	AFYHDHSGXZGLJJ-FQEVSTJZSA-N	401.388	3.458	30	40	HGEB	
O=C1N/C(=N\c2ccc(F)cc2)S/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	59105734	PTPPLOAYEOMJSJ-AWNIVKPZSA-N	404.335	3.239	30	40	HGEB	
CC(C)[C@@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827431	AXLCCDIAYJJACT-SWLSCSKDSA-N	420.121	3.046	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)N2CCCS/C2=N\c2ccccc2)cc1	14124796	YHYPLLJEOPANDJ-VXPUYCOJSA-N	403.529	3.204	30	40	HGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccoc1C	6552956	HIOXQXIWOOHBDZ-UHFFFAOYSA-N	409.471	3.110	30	40	HGEB	
C=CCc1ccc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(OC)c1	7038691	IOEDLQOTVICWAC-UHFFFAOYSA-N	407.470	3.239	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19848743	ZDYWSJJTIPXVIC-IBGZPJMESA-N	413.401	3.277	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2)OCO3	35288662	FJFRNJZHHZMRBB-UHFFFAOYSA-N	421.434	3.337	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(C)cc2C)cc1)S(C)(=O)=O	223924455	GFGAPMYSLNZQKX-UHFFFAOYSA-N	402.516	3.064	30	40	HGEB	
O=C(Cc1ccccc1F)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13056157	VRDWXEMSPJCKLE-UHFFFAOYSA-N	403.479	3.258	30	40	HGEB	
COc1cc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)ccc1OC(C)=O	19835473	MWLLHDXCLRCYOA-OEAKJJBVSA-N	401.894	3.426	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	20130407	HTOFFMWLCWLMDS-NRFANRHFSA-N	424.497	3.321	30	40	HGEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1	12421152	LJEPFPORCBBRSB-UHFFFAOYSA-N	400.504	3.234	30	40	HGEB	
N#Cc1ccccc1NC(=O)CCN1CCN(c2ccc(C(F)(F)F)cn2)CC1	12787573	CXNCBGJDSRSSTA-UHFFFAOYSA-N	403.408	3.123	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	17299965	HWAPFLKQAVBGHR-GZTJUZNOSA-N	408.410	3.051	30	40	HGEB	
O=C(CCN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(C#Cc2ccccn2)c1	23881855	PZUOSTXNUVMDAZ-UHFFFAOYSA-N	416.481	3.065	30	40	HGEB	
O=C(NCCCN1CCCC1=O)c1ccc(-n2ccnc2)c(C#Cc2ccccc2)c1	72342944	IJBZFLNIVPNZDX-UHFFFAOYSA-N	412.493	3.014	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309867	RFIWFKDTEKYSMT-PAMSCFNVSA-N	400.525	3.219	30	40	HGEB	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NS(=O)(=O)c1ccccc1	3231982	PZNCMCJLHWNKOK-CJLVFECKSA-N	409.515	3.093	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1	5799835	BFAQWHMALXTPMD-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
COc1cc(Br)cc(/C=N/Nc2nncc(-c3ccccc3)n2)c1O	5915519	ZJLBBWLNOIKFLH-DJKKODMXSA-N	400.236	3.461	30	40	HGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)c1	9185756	NHEYQZXOONZWFR-SFHVURJKSA-N	410.382	3.376	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9580326	TUFAJDZGNWNUAY-MYLWSRITSA-N	422.572	3.267	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1	20898467	BGMUKNQKHYXMDI-UHFFFAOYSA-N	414.527	3.432	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639526	WPVDHIQTDORWPW-IUTYPILCSA-N	400.953	3.378	30	40	HGEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCC4)o3)cc2)C1	36627846	NNQZGIAWIVSDTD-HNNXBMFYSA-N	400.504	3.234	30	40	HGEB	
C[C@H]1CCCC[C@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118693	YBAZFRKAAZVKJU-LIRRHRJNSA-N	408.424	3.381	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1	101308744	LPPFMCMQFRAXMS-INGRWJPNSA-N	405.328	3.005	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311868	ISWDBUYYZKHYOJ-NMYYYKRWSA-N	407.344	3.395	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2ccccc2C(=O)c2ccccc2)c(=O)c1C#N	408598755	ATZPNJVNLPFNQZ-UHFFFAOYSA-N	415.449	3.045	30	40	HGEB	
C/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)N1C	408930063	RORKGILJCHQMAL-CRQMPAQMSA-N	400.416	3.323	30	40	HGEB	
CC(=O)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409359326	NBICOFKLYGUWNX-UHFFFAOYSA-N	416.437	3.317	30	40	HGEB	
COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@@H]1c1ccc(OC)cc1	3348852	ZRYDLIVIKOBWHF-QGZVFWFLSA-N	414.845	3.198	30	40	HGEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1	7989633	SPAFBFWXBXOUIE-UKTHLTGXSA-N	401.513	3.271	30	40	HGEB	
Cc1ccc2[nH]c3c(=O)n(/N=C/c4cc(Br)ccc4O)c(O)nc3c2c1	9066599	SSGLVKCEYDSQGG-DNTJNYDQSA-N	413.231	3.242	30	40	HGEB	
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2cc3ccccc3o2)cc1	15676338	RKXLYZDWRYEBTK-QFIPXVFZSA-N	411.465	3.271	30	40	HGEB	biogenic,in-vitro
C=CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(C(=O)OC)ccc21	100874206	CMXPBVKBJKOAFH-DQRAZIAOSA-N	412.467	3.434	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	101062601	KTDSWRWIVZGXGF-VZHUHSAUSA-N	417.215	3.409	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308867	UIZUPRXMCDMDHA-INGRWJPNSA-N	407.344	3.251	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCc2ccc(OC)cc2)cc1)S(C)(=O)=O	218389783	OZEOZTNXSXABCB-UHFFFAOYSA-N	402.516	3.010	30	40	HGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3C)n2)o1	223684047	PSEPFFGRWPOZAP-UHFFFAOYSA-N	410.455	3.490	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1	408760372	XOMOWQNKHCBBLX-BUJXUYPKSA-N	402.406	3.032	30	40	HGEB	
N#Cc1cccc(NC(=O)CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	7978416	RPVOISRGJGKROS-UHFFFAOYSA-N	412.515	3.174	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	102557227	VMTQLIWFPSUTBF-YDJIHCHBSA-N	408.454	3.105	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310365	HFTYDGCACWJZDH-YTLYVFJMSA-N	410.561	3.267	30	40	HGEB	
N#CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2F)C1=O	408932740	YZHSINDWELWVFP-BOPFTXTBSA-N	411.414	3.403	30	40	HGEB	
C=CCN(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)c1nc2c(s1)CCCC2	6309916	CMOZTOLKGYJOKY-UHFFFAOYSA-N	405.545	3.105	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6812718	GRFOBIHKCLPSSN-WOOAAIBNSA-N	412.511	3.296	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634203	PZDKCAHNXFLFFO-YKHTYXQRSA-N	400.953	3.378	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)c1	12418458	RFHOEVBQXPOSLU-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ncccc3C(F)(F)F)CC2)CC1	1889115696	LCJHQJFFKWHTEH-UHFFFAOYSA-N	424.511	3.115	30	40	HGEB	
CN(C)N1C(=O)/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)S/C1=N\c1ccccc1	4535917	PYANXPRTNYHHQF-LNQQGFPESA-N	412.427	3.404	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	13176226	VAALHCITPYDXEV-WFJJUKAGSA-N	420.943	3.184	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(C2CCCCC2)n1N	3442420	BGVRTAKJQFUKCP-UHFFFAOYSA-N	406.537	3.024	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(C(F)(F)F)cc1	4948265	IYCVOIPFENWZFJ-CYBMUJFWSA-N	405.376	3.283	30	40	HGEB	
N#Cc1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCCC2	5864081	ZXDVIAKMTXGQTC-UHFFFAOYSA-N	412.471	3.496	30	40	HGEB	
CC(C)[C@H]1S/C(=N/N=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)NC1=O	6049884	SGQPCATWZXFZAV-XNHPLOEXSA-N	417.512	3.032	30	40	HGEB	
Cc1cc(C)cc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)c1	6918092	HDRHKKJPKIZMRV-ROUUACIJSA-N	415.540	3.045	30	40	HGEB	
C=CCn1c(SCC(=O)c2ccc(CCNC(C)=O)cc2)nc2ccccc2c1=O	8542097	GCCXCDPMARFXLP-UHFFFAOYSA-N	421.522	3.236	30	40	HGEB	
COc1ccc(/C=C/C(=O)O/N=C(\N)c2cccc(Br)c2)cc1OC	12655356	SHFXZTRYKUFDJE-VQHVLOKHSA-N	405.248	3.343	30	40	HGEB	
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@@H]2Cc2ccccc2)cccc1OC	19568251	UWBSWBJJLRJJKE-RJGXRXQPSA-N	408.542	3.122	30	40	HGEB	
Cc1cc(C)n2nc(CCCNC(=O)c3oc4c(c3C)C(=O)CCC4)c(C#N)c2n1	48287672	JHHNFESLOJNOCR-UHFFFAOYSA-N	405.458	3.001	30	40	HGEB	
CC/N=C1/S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1Cc1ccc2c(c1)OCO2	100203644	HWVYUEYIIZYVRP-KHOFPDMRSA-N	411.483	3.264	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	169306373	TTXFRXHXLOPRKT-ZOTRYGMQSA-N	421.384	3.381	30	40	HGEB	
NC(=O)Cn1cc(/C=N\c2cccc(I)c2)c2ccccc21	409386987	YBMKUFZNVJBIJY-UKWGHVSLSA-N	403.223	3.482	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	1505590	DSELTZXUKQFMKM-UHFFFAOYSA-N	412.496	3.184	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)NC2CCCCCCC2)ccc1OCC#N	6052165	FLVASRJKAPVMDR-ZRDIBKRKSA-N	400.475	3.383	30	40	HGEB	
COc1cccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1	6793211	CVIZGZHDWVKWPL-MRXNPFEDSA-N	414.443	3.160	30	40	HGEB	
COCc1cc(C)nc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])c1C#N	7461074	BJNFGXNYFCIELK-UHFFFAOYSA-N	402.432	3.056	30	40	HGEB	
O=c1c2[nH]c3ccc(Br)cc3c2nc(O)n1/N=C/c1ccc(F)cc1	8768659	YQXUVXLQDOGBGH-DNTJNYDQSA-N	401.195	3.367	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	9056362	CRAOMVRUTBYWOR-ZKKFKWFVSA-N	424.412	3.345	30	40	HGEB	biogenic
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	17145465	HQARFKLUEVTFLW-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
CC(C)NS(=O)(=O)c1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1	22476705	IXZKYCNSYLBBEJ-UHFFFAOYSA-N	424.444	3.174	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225091029	TUHOFJHVUKULHH-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
N#Cc1ccc(N2C[C@H]3CN(C(=O)Cc4cccc(C(F)(F)F)c4)C[C@@H]3C2)nc1	1889149207	IIHGMXSIQALMIB-IRXDYDNUSA-N	400.404	3.109	30	40	HGEB	
COCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1	32828640	QPTDJTYIWLNJHA-QGZVFWFLSA-N	416.890	3.380	30	40	HGEB	
Cc1ccc(S(=O)(=O)NC(C)C)cc1C(=O)OCc1cn2ccccc2c1C#N	22415980	FGCQHRFMAHEJDR-UHFFFAOYSA-N	411.483	3.163	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C([C@@H]3NCCc4ccccc43)=C(O)[C@@H]2n2cncn2)cc1	106347319	DSUPBOWGYAQECD-WWPVKYPJSA-N	416.481	3.284	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccccc1Br	408527887	AHBQASQNCNZXNF-OHTBPHCPSA-N	404.264	3.035	30	40	HGEB	
COc1ccc(CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)c(OC)c1OC	13056778	DZJXNPNVEFDGJV-UHFFFAOYSA-N	403.866	3.308	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	18126894	DVHOMZQYMNPOBQ-GOSISDBHSA-N	410.382	3.382	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	18155520	ZDYWSJJTIPXVIC-LJQANCHMSA-N	413.401	3.277	30	40	HGEB	
C=CCN(CC(=O)c1[nH]c(C)c(C(=O)OC)c1C)S(=O)(=O)c1cccc(Cl)c1	14353318	YMWRRGJTFRHJAP-UHFFFAOYSA-N	424.906	3.131	30	40	HGEB	
C/N=C1/S/C(=C\c2cc(Br)cc(Br)c2O)C(=O)N1C	408848317	TYOGHXGCRHUWMM-UMMGRLDJSA-N	406.099	3.449	30	40	HGEB	
COc1ccc(-n2ncc(C#N)c2NC(=O)c2cc(C3CC3)nc3c2cnn3C)cc1	36615970	CHZJNXMAPOVDFI-UHFFFAOYSA-N	413.441	3.164	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507659	FEZXEEHYVPCLED-GJSVEYNCSA-N	416.952	3.140	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225634432	VHOKFUOHKAMLTC-NNMXDRDESA-N	415.511	3.397	30	40	HGEB	
CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2	12848112	VUXROZUHGZLJGW-BLLLJJGKSA-N	421.379	3.258	30	40	HGEB	
CC(C)NC(=O)N1C[C@H]2CC[C@H](CNC(=O)C3(C#N)CCCC3)N2Cc2ccccc21	1565556146	OAVQOTUANWHTIU-WOJBJXKFSA-N	423.561	3.158	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cccc(C)c2)cc1	1004080	XYDYAEUNZWMFPC-UHFFFAOYSA-N	400.500	3.375	30	40	HGEB	
CCCCCn1c(SCC#N)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O	4035640	RRDNWMGCGVUOSV-INIZCTEOSA-N	414.531	3.111	30	40	HGEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N3)c1	4189676	JATLUASRGKYCJN-FQEVSTJZSA-N	403.442	3.379	30	40	HGEB	
COC(=O)c1sc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc1C	4422503	DXSMDOZUYIOVEG-OMCISZLKSA-N	400.254	3.161	30	40	HGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)Nc1ccccc12	5117145	OTQWJCGXPCYAHK-HSZRJFAPSA-N	410.470	3.064	30	40	HGEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	12852373	NLBMDXFAFXWCJN-OAQYLSRUSA-N	410.380	3.380	30	40	HGEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2nc3ccccc3s2)CC1	22774226	PGDFRERXTZREKI-UHFFFAOYSA-N	411.556	3.376	30	40	HGEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1	48287408	DJWAWKXHSYGSBQ-UHFFFAOYSA-N	420.391	3.214	30	40	HGEB	
O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCC[S@](=O)Cc1ccccc1	78992920	OSUSALOBVIIHDN-MUUNZHRXSA-N	408.445	3.305	30	40	HGEB	
Cc1nn(Cc2ccccc2)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998497	GYODFKFVDQIYJH-NRFANRHFSA-N	401.470	3.029	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1	102929992	WFZCCSLCURXDNQ-JBCNATCCSA-N	417.465	3.404	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@H](C)COc2ccc(C)cc2)cc1)S(C)(=O)=O	218391565	JMVQXAQSGJKXMK-QGZVFWFLSA-N	402.516	3.144	30	40	HGEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2240699	GYAPCHBDYLJGBM-VULFUBBASA-N	401.474	3.364	30	40	HGEB	
CC(=O)Nc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	2630396	CYFGPSIOHPKTHD-JGHSGIRGSA-N	416.384	3.048	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)C1=O	4550914	VEQNQECLJPDIMC-XFXZXTDPSA-N	401.762	3.156	30	40	HGEB	
COCc1cc(C)nc(SCC(=O)Nc2ccc(Cl)c(C(=O)O)c2)c1C#N	4932002	FZWLJZRGUUAZNW-UHFFFAOYSA-N	405.863	3.491	30	40	HGEB	
C[C@@H]1CC[C@H]2[C@H](CN(C)C[C@@](C)(O)c3ccccc3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	6851723	USZNBPTYRPCLPW-VKXRLZBHSA-N	413.558	3.351	30	40	HGEB	biogenic
C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	7139303	LHJUSDXEQXWTJC-UHFFFAOYSA-N	404.264	3.197	30	40	HGEB	
Cc1cc(C)c(S(=O)(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)c(C)c1	12909882	PXTFPIAUTWRFRW-UHFFFAOYSA-N	422.304	3.009	30	40	HGEB	
Cc1oc(-c2ccccc2)nc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35436232	JPIOBIDTDMDRGI-UHFFFAOYSA-N	424.482	3.373	30	40	HGEB	
C=CCNC(=O)[C@H]1CCCN(c2nc3c(-c4cccc(OC)c4)csc3c(=O)[nH]2)C1	49421330	WGZTWJJHHNGSJC-HNNXBMFYSA-N	424.526	3.179	30	40	HGEB	
CN(C/C(O)=N/Cc1ccco1)C/C(O)=N/c1cc(S(C)(=O)=O)ccc1Cl	82055816	LRFSQZBGVQUAIZ-UHFFFAOYSA-N	413.883	3.013	30	40	HGEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)c(OC)c1	95352917	XAYBRZNOWFBCBX-UHFFFAOYSA-N	414.277	3.468	30	40	HGEB	
COCc1cc(C)nc(NN/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)c1C#N	100922796	VQKLOXQZEUPDEC-ZDLGFXPLSA-N	410.865	3.285	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	102883874	ALLSDISOAWKXNG-NHFXJNLRSA-N	410.470	3.329	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)c1	408615526	BLFGZWLUMWZVGS-UHFFFAOYSA-N	424.906	3.318	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl	408637117	XWOWZRSRUWLXBP-UHFFFAOYSA-N	415.298	3.475	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1	408740096	DHFMUSUZBDXWDH-FVOVHSBVSA-N	402.273	3.216	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(C(=O)O)c(Cl)c3)C(=O)NC2=S)cc1	408759332	CHJJZJXSPWETIC-FGJCKKKHSA-N	415.858	3.113	30	40	HGEB	
C#CCOc1c(Cl)cc([C@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OCC	408820364	XENMAZNEJMLRHW-MRXNPFEDSA-N	408.907	3.107	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(OC)cc2C)S1	409081492	PMBPZTGWGGAVLN-WJDWOHSUSA-N	419.499	3.360	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(n2cc(Br)cn2)C3)cc1	1776008386	CFYRGKXRBPHGKD-GJZGRUSLSA-N	421.320	3.074	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc(C(C)=O)cc1	3358975	SSRAELXRCQXFQT-UHFFFAOYSA-N	424.881	3.497	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOC)cc1OC	4870544	WEPWADUZVGBEEK-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
CCc1cc(O)n2nc([C@@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)cc2n1	12276583	JYTHVUSBAADDCI-LJQANCHMSA-N	404.514	3.109	30	40	HGEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(NC(C)=O)cc4)CC3=O)n2)cc1	18206338	LSIHEQDOHACCAT-UHFFFAOYSA-N	420.494	3.494	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)cc1	20244899	UQLQYDSSSLKWKO-UHFFFAOYSA-N	417.531	3.120	30	40	HGEB	
C=CCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NCC(F)(F)F)cc1	32420351	WWCVZQISVQKMAS-UHFFFAOYSA-N	414.405	3.344	30	40	HGEB	
N#Cc1cccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35311298	RHWTUMZVKOZCOD-UHFFFAOYSA-N	414.425	3.331	30	40	HGEB	
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)N1CCN(C)CC1)C2	49171729	DWECYCKNQYQFHV-VXKWHMMOSA-N	406.574	3.040	30	40	HGEB	biogenic,in-vitro
N#Cc1c(NC(=O)CN2C(=O)[C@@H]3CC=C(Cl)C[C@H]3C2=O)sc2c1CCCCC2	100575560	RYECMPYBDOLJHA-ZIAGYGMSSA-N	417.918	3.345	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224826156	RRFIATWJIUIDQM-UHFFFAOYSA-N	403.456	3.016	30	40	HGEB	
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	226058387	JJNIARBLDJSNKR-UHFFFAOYSA-N	421.906	3.064	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O	408799319	KHHYWEFPSSHJOH-LICLKQGHSA-N	424.840	3.335	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1O	409071502	PCBHKUNUFIKIPL-LDADJPATSA-N	422.437	3.194	30	40	HGEB	
COC(=O)COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1	409401599	DMGAGUWKAPCFIS-UHFFFAOYSA-N	413.433	3.498	30	40	HGEB	
CCCn1/c(=N\C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102754667	YYSIHISDUHGWBE-OOAXWGSJSA-N	415.428	3.120	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c(C)c1	102863324	AFMLICFDXIANKB-LFVOPCPISA-N	414.527	3.439	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314192	PTIMZGIUDIRISO-SCQYRGFBSA-N	424.563	3.393	30	40	HGEB	
COc1ccc(-c2nc(C(=O)N3CCN(c4ccc(C#N)cn4)CC3)cs2)cc1	78648477	WVESDKWONIBCMP-UHFFFAOYSA-N	405.483	3.048	30	40	HGEB	
COc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)cc1	40286384	MPVHYHDCNITKHU-JOCHJYFZSA-N	420.469	3.027	30	40	HGEB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(C#N)c3)cc2)nc(C)n1	2632935	PDSOWFKUGQOTRN-UHFFFAOYSA-N	407.455	3.018	30	40	HGEB	
CCCNC(=O)NC(=O)COC(=O)c1ccccc1SCc1ccc(C#N)cc1	5309670	HYFFIFATZAGPKT-UHFFFAOYSA-N	411.483	3.243	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc(-c4ccccc4C)no3)cc2C1=O	5569460	IGPMUCBZJLFGFI-UHFFFAOYSA-N	403.394	3.184	30	40	HGEB	
CCc1ccc(C2=NN/C(=N\c3cccc(S(=O)(=O)N(C)C)c3)SC2)cc1	5692869	KHWOFOKQCKHWOQ-UHFFFAOYSA-N	402.545	3.228	30	40	HGEB	aggregator
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	8742462	CMDKTYYYJNGUMM-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
Cc1cccc(N2NC(=O)/C(=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)C2=O)c1	12462776	GQOASFIIALGBQH-BOPFTXTBSA-N	423.432	3.143	30	40	HGEB	
O=c1c2c3c(sc2ncn1CC/C(O)=N/c1nc(C(F)(F)F)n[nH]1)CCCC3	26253391	LZLPATZJEKXHOX-UHFFFAOYSA-N	412.397	3.152	30	40	HGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2cccc3ccccc23)C1=O	100530610	SGKJCTDQGRNOGD-PTGBLXJZSA-N	418.438	3.006	30	40	HGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)ccc1O	102330235	WNKCIWMDOKAAEA-SFHVURJKSA-N	422.485	3.039	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102557528	BLFWUYVVOLIBHR-JBCNATCCSA-N	423.513	3.242	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102926760	GDCMKOKZQXIVPW-HVESIFNPSA-N	416.817	3.052	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)cc1)S(C)(=O)=O	218388831	DLJCQRYWTICIJR-UHFFFAOYSA-N	409.851	3.453	30	40	HGEB	
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1ccc(CC#N)cc1	226054650	QNYFYGXCYXSIDC-UHFFFAOYSA-N	415.515	3.013	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	408718857	AQUVQAOTFPGBIF-KXUZSANCSA-N	407.382	3.004	30	40	HGEB	
COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)O	408931693	PAODAEWCZSKQKD-WSDLNYQXSA-N	404.850	3.399	30	40	HGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)cc2C)c(=O)c1C#N	409371579	ICMQYKQGTZCNBU-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1Cl	409409834	XPWKIHVLVLZBSW-GNTOHDJUSA-N	410.813	3.439	30	40	HGEB	
Cc1cc(C)nc(N/C(=N/C(=O)Nc2cccc(Cl)c2)NCCc2c[nH]cn2)n1	4818568	IRAVTVSCRDJHSW-UHFFFAOYSA-N	412.885	3.302	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(OC)cc3O)n2)n[nH]c1=S	12930035	QAVZGVQYSWKUCL-UHFFFAOYSA-N	403.489	3.140	30	40	HGEB	
O=C(COc1cccc2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	34875440	RUSCBUPLFJXOMH-UHFFFAOYSA-N	423.494	3.328	30	40	HGEB	
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(N2CCCC2)C(=O)c2ccccc21	61866877	TXDSSNCBCZTORN-UHFFFAOYSA-N	416.886	3.005	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1cccc(C#N)c1)Cc1ccc(Cl)c(Cl)c1	226063204	UDXKBWIEAKPSBC-UHFFFAOYSA-N	412.298	3.265	30	40	HGEB	
CC1=NN(C(=O)COc2ccc(C#N)cc2)[C@@](O)(c2ccc(Br)cc2)C1	408564235	WXXMYQOZTBSAEZ-IBGZPJMESA-N	414.259	3.153	30	40	HGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc2c(c1)OCO2	409362943	UGQGCACUVFLUHB-UHFFFAOYSA-N	402.410	3.121	30	40	HGEB	
O=C(O)CCC(/C=N\Nc1ccc([N+](=O)[O-])cc1)=N/Nc1ccc([N+](=O)[O-])cc1	104357383	DDQAWCDWFSMGMY-YEBXKVFRSA-N	400.351	3.234	30	40	HGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)cc2)c2cc(Br)ccc21	2488742	DVRSQJRFJUWCIQ-FQEVSTJZSA-N	416.271	3.451	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1F	13729570	KUNQMJPSGDCHOC-IBGZPJMESA-N	416.424	3.113	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5369921	GDFANZOIQAAIPC-WFDFJMSYSA-N	407.344	3.251	30	40	HGEB	
Nc1ncnc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccccc2)c1[N+](=O)[O-]	5447113	CUBMZZMSMOZQQB-BHGWPJFGSA-N	400.402	3.266	30	40	HGEB	
CCOC(=O)c1sc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c(C#N)c1C	409056763	IELVDJRLBUEYNT-UHFFFAOYSA-N	409.445	3.122	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)c(=O)c1C#N	408599879	NNMLIKJCVRLGLU-UHFFFAOYSA-N	408.483	3.245	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	20445349	KCXSPPRGQFLJFE-ODLVHFPJSA-N	420.478	3.353	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1	242575093	NRZOWCCHSARESM-DBXWQHBBSA-N	419.474	3.228	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(F)cc2)cc1	19973516	PNYNYZSKTBBKQF-IBGZPJMESA-N	413.401	3.277	30	40	HGEB	
N#Cc1c(N)nc(S[C@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C1CC1	18180711	KOMFFBNOLGCUSJ-HNNXBMFYSA-N	423.885	3.362	30	40	HGEB	
CCc1nnc(NC(=O)[C@@H](C)Sc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	2745832	LXACOUYSVAWFII-SNVBAGLBSA-N	412.500	3.254	30	40	HGEB	
C/C(=N\Nc1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	12531903	SWEUDBOEWXWOKZ-ZVHZXABRSA-N	409.471	3.471	30	40	HGEB	
COc1ccc(C(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2Cl)c(OC)c1	13147583	NCAUBJWZOYSWPH-YBJDMEARSA-N	424.906	3.118	30	40	HGEB	
CCC(=O)Nc1ccc(C(=O)C2=Cc3c(cc4c(c3OC)OCO4)CCN2C)cc1	49543207	QBBRPUHSSQHMQQ-UHFFFAOYSA-N	408.454	3.484	30	40	HGEB	biogenic
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	8722219	POUNICKJSPMAFE-WOJGMQOQSA-N	422.437	3.271	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	218437356	GQGDSDUAAHEZHO-LNLFQRSKSA-N	407.850	3.492	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2nnc(SCCC)s2)cc1)S(C)(=O)=O	222994380	ZWEHPHOKJKACED-UHFFFAOYSA-N	412.562	3.245	30	40	HGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)NC2=O)c([N+](=O)[O-])c1	5579792	PFLPSPSROBUMSR-INIZCTEOSA-N	414.443	3.160	30	40	HGEB	
CC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1	9737567	JCBNDZXKSNUFBF-UHFFFAOYSA-N	421.438	3.401	30	40	HGEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	1275469	IZQAAYWHFPQZHW-LFWZTCNZSA-N	402.458	3.283	30	40	HGEB	
C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1	40133099	HHVGKDSZCXCJTK-CYBMUJFWSA-N	410.417	3.369	30	40	HGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1	6576954	JIQBEHFLFGHHDO-NUJGCVRESA-N	407.518	3.299	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)c3nnc(-c4cccs4)o3)cc2C1=O	6847500	HSSKJTXKBKVCSA-NSHDSACASA-N	409.423	3.498	30	40	HGEB	
COc1ccc(N2CCN(C(=O)CSCCOc3ccc(C#N)cc3)CC2)cc1	15565778	VZIUNFCBHMSFNR-UHFFFAOYSA-N	411.527	3.028	30	40	HGEB	
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(N(C)CCC#N)cc1	19418582	FGJKSQMWBUQQSR-UHFFFAOYSA-N	411.502	3.397	30	40	HGEB	
COc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)ccc1OCC#N	59135920	HCROVQFQEQPWTG-JLHYYAGUSA-N	411.414	3.408	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cccc(Br)c2)CC1	70462105	KZFQMRDNIYVUBT-UHFFFAOYSA-N	415.247	3.191	30	40	HGEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2scc(C3CC3)c2c1=O	3447247	UJQLJZQDIHLNIK-UHFFFAOYSA-N	423.523	3.376	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(OC)c4)CC3)o2)cc1	6661849	GPSRCJDFXHXETP-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2CCC[C@H](C)C2)cs1	12786989	NPELUTYHFJMHII-ZDUSSCGKSA-N	413.547	3.123	30	40	HGEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC	13514519	NCJPEVPWUOUEFE-PDGQHHTCSA-N	409.442	3.078	30	40	HGEB	
CC(=O)C(C(C)=O)C1=C/C(=N\S(=O)(=O)c2ccc(C)cc2C)c2ccccc2C1=O	102629257	RSRAYUFZNPZKBB-HIXSDJFHSA-N	423.490	3.398	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1Cl	226075043	WAZYOWJOKGIUJQ-UHFFFAOYSA-N	421.906	3.064	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	408724083	DUMVPCYUXOCTST-AOEIFOONSA-N	421.409	3.395	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1F	408740317	FLAYTNLHBPSKCN-IDTCLIEOSA-N	420.263	3.355	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCCCC)C1=O	409211174	LAFSFUINNWQZDU-WJDWOHSUSA-N	406.891	3.305	30	40	HGEB	
CC(=O)c1ccc(N2CCN(CC(=O)Nc3ccccc3SCC#N)CC2)cc1	57293296	GLEADMLEQCETEK-UHFFFAOYSA-N	408.527	3.266	30	40	HGEB	
C#CCOc1ccccc1CN1CCC[C@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1	72393020	SSXSUNRYRJNFRF-IBGZPJMESA-N	400.482	3.224	30	40	HGEB	
COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)ccc1OCc1ccc(C#N)cc1	408605964	NSGXNEREAHYJLM-VQHVLOKHSA-N	420.381	3.426	30	40	HGEB	
Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccs1	2253254	QGLZIAQCNJUENB-LFWZTCNZSA-N	420.498	3.019	30	40	HGEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1	2729406	JYNPRFCGOZMPIM-HLGQQVFSSA-N	401.463	3.102	30	40	HGEB	
COc1cc(/C=N/c2cnn(C)c2C(=O)NCc2ccco2)ccc1OC(F)F	2797803	JVGTTXFDTXPGJS-LSFURLLWSA-N	404.373	3.304	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccn1	5488556	IISNAIHTIAVFER-NHFXJNLRSA-N	411.477	3.374	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2C1=O	8077073	UNNYQYXEGJCELB-UHFFFAOYSA-N	409.873	3.084	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cc(C(=O)OC)ccc2C)nc2ccccc2c1=O	9112670	OMIRBJKKPWKWLQ-UHFFFAOYSA-N	423.494	3.408	30	40	HGEB	
CCCCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	10339238	SVUALYDFHCAIGK-XMMPIXPASA-N	424.497	3.232	30	40	HGEB	
COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc(OCC(=O)O)c(OC)c1	13350536	KHEUYPRWZPQFFH-FNORWQNLSA-N	402.399	3.081	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)N=C1c1ccccc1	20650763	MMKSUASDGYZYHN-FQEVSTJZSA-N	417.387	3.159	30	40	HGEB	
CCCS(=O)(=O)c1nnc(/N=C(\O)COc2ccc(Br)cc2)s1	27664213	OOMARUTWOVCJDG-UHFFFAOYSA-N	420.310	3.151	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)c1ccccc1	32634096	MZRWBAODZMGGPT-XSAFGROZSA-N	406.916	3.255	30	40	HGEB	
CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O	217435554	GXDMVUXXQWPASS-GNUFLDSCSA-N	411.370	3.373	30	40	HGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(I)c1O	408908374	BYGBGOJSSZZRHJ-PXNMLYILSA-N	413.171	3.360	30	40	HGEB	
C=CCc1c(OCC(=O)Nc2ccccc2OC)ccc2nc3n(c(=O)c12)CCC3	20760751	BLCDZAZSPUYWOJ-UHFFFAOYSA-N	405.454	3.097	30	40	HGEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	795059	YDDPAVLBWNNKTQ-IFXJQAMLSA-N	413.426	3.054	30	40	HGEB	
C=CCNC(=O)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1	22301084	XRKFMTFNADGRPG-UHFFFAOYSA-N	420.560	3.294	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(F)cc1	408739981	CDXFFAWZJXMBCP-IEEVUCOHSA-N	420.263	3.355	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)SC1=S	13551635	ZJHUTYADSVEGJU-BJMVGYQFSA-N	401.263	3.450	30	40	HGEB	
COc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408763907	PYBPVXSBYHCGEQ-VUUXHMSQSA-N	409.441	3.445	30	40	HGEB	
CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1cccc(Nc2ccc(C#N)nc2)n1	585294437	FKLJHWWMBMUBNJ-LJQANCHMSA-N	417.473	3.329	30	40	HGEB	
N#Cc1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2c1CCCC2	5647389	OVFMIFRWPOSROO-URMYYVDKSA-N	408.508	3.265	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccn1	20228852	FXNNKXXUBFYPNW-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)ccc1OCC#N	6490563	USCWCLKUVDMVNO-BOPFTXTBSA-N	409.423	3.187	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(CSc2nc3ccccc3n2CCC#N)c1	6651428	QECZEOYVIURHFB-UHFFFAOYSA-N	400.529	3.493	30	40	HGEB	
O=C(/C=C/c1ccccc1OC(F)F)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12747881	KICHQNWLJLIWQJ-JXMROGBWSA-N	423.437	3.205	30	40	HGEB	
N#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	13635314	DJVLUMOGKPKQOQ-FQEVSTJZSA-N	407.271	3.190	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccccn1	13688602	YWWVGUVBZYPHKU-OAQYLSRUSA-N	418.497	3.103	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	24606479	AMIAPVPAHAGIIA-OAHLLOKOSA-N	406.529	3.352	30	40	HGEB	
CC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(C)=O)C2=O)C1=O	100060362	ZNHQGDRCJLCCSS-UHFFFAOYSA-N	404.415	3.021	30	40	HGEB	biogenic,in-vitro
CC(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	118917971	BSHYASCHOGHGHW-OFUFIIDJSA-N	418.505	3.446	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224788710	SKYVFMBUBFDWTA-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)c1ccc(OC)cc1	998405	NDDKEQJERZNWIG-UHFFFAOYSA-N	420.498	3.241	30	40	HGEB	
CCOC(=O)Nc1ccc2c(COC(=O)COc3ccc(C#N)cc3)cc(=O)oc2c1	2634888	HPWNQIGKFGNGLD-UHFFFAOYSA-N	422.393	3.355	30	40	HGEB	
C=CCOc1ccc(-c2nc3s/c(=C\C4=Cc5ccccc5OC4)c(=O)n3n2)cc1	2703786	PLCTVXFPHAWWHU-MOSHPQCFSA-N	415.474	3.358	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1	6498825	SCVGZAYCONNCNR-HXUWFJFHSA-N	410.470	3.484	30	40	HGEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2)ccc1OCc1ccccc1	6939266	VDLISONSSPUXDZ-OEAKJJBVSA-N	411.483	3.368	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3c3ccccc3)CC2)cc1	9958054	YIEGFOWXARHAIR-QFIPXVFZSA-N	423.538	3.323	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1	13945035	OGSJMHSUIOTKIG-LLVKDONJSA-N	416.532	3.419	30	40	HGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015223	JZESIMYDXOVYNL-QFIPXVFZSA-N	414.509	3.406	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1cccs1	100974478	AAKORKHFIIABIN-AUCNZSTQSA-N	423.497	3.337	30	40	HGEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3cc(Br)ccc3O)cnc12	2265725	MNHADXMQFYMTMP-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1ccc(Cl)cc1)c1ccc2c(c1)OCCO2	3558723	LXGJNCKUWPGPFY-UHFFFAOYSA-N	400.818	3.215	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccn2)c1	4629658	IPQSNUJXDYOJIX-FQEVSTJZSA-N	410.470	3.484	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@H](c3nc4ccccc4[nH]3)C2)cc1	10545692	BXICABBPRLJASD-KRWDZBQOSA-N	424.526	3.047	30	40	HGEB	
COc1cc(C(=O)NCCNc2nc3cc(C)ccc3cc2C#N)cc(OC)c1OC	12481114	IZDWAUQFVPSWDV-UHFFFAOYSA-N	420.469	3.283	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	13127265	CIIGKUKTNVBMKN-HXUWFJFHSA-N	410.470	3.485	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1	13127694	DNMQGRSOFVOOCC-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1	13688543	KCPUOPFCPFQKHI-SFHVURJKSA-N	418.877	3.472	30	40	HGEB	
Cc1ccc2c(c1)nc1c(C#N)c(C)cc(Nc3ccc(S(=O)(=O)CCO)cc3)n12	14920139	MZXPMZUSHZXBEM-UHFFFAOYSA-N	420.494	3.486	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cccc(OC(F)F)c1	36408811	YQDGOWDXOMZUOU-UHFFFAOYSA-N	409.414	3.011	30	40	HGEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	257331568	XTKIRYXIDODHCX-QHCPKHFHSA-N	412.493	3.225	30	40	HGEB	
COC(=O)c1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2F)N(C)C1=O	4685369	DODWJOKVWCLKKQ-LTRAUPRXSA-N	415.446	3.202	30	40	HGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267797	ZZVPWQBEGUOVSC-CYBMUJFWSA-N	404.392	3.475	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	13127267	CIIGKUKTNVBMKN-FQEVSTJZSA-N	410.470	3.485	30	40	HGEB	
COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3cccc(C#N)c3)n2)cn1	35425389	ZKNHOMNSTJWZPW-IBGZPJMESA-N	405.458	3.366	30	40	HGEB	biogenic,in-vitro
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1Br	408692425	MFEIONFSDPNBHP-GXDHUFHOSA-N	419.275	3.418	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409194226	PGMLTAOXAYJQCO-WOJGMQOQSA-N	423.425	3.433	30	40	HGEB	
COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1	1413211	MLACUOPCPKGEAQ-UWJYYQICSA-N	411.429	3.457	30	40	HGEB	
CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)cc1OC)C1=C(CCCC1=O)N2	4436223	YEZBFTMYDQGBFW-SFHVURJKSA-N	416.503	3.438	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	8738208	IBGMDLLAVHEKQO-GHNGSUTGSA-N	400.500	3.130	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1	8739961	SGVZWLNOKIVUQJ-QGZVFWFLSA-N	408.366	3.146	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	9312010	QCXYCSSZYNPRSS-SZNDQCEHSA-N	423.465	3.243	30	40	HGEB	biogenic
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(OC)c1	14943847	ACYJYGQSIPADMS-ZOCZFRKYSA-N	409.438	3.082	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	32504568	QGFZJVLQHBYHHW-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506344	YVBQPCCKKGCHSH-GTBJWYNWSA-N	420.478	3.497	30	40	HGEB	
Cc1ccc(SCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	33021927	DHZKUBIHQJXONF-UHFFFAOYSA-N	405.527	3.476	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311374	ZRCJIBBFNRIWHA-MMWUGRLFSA-N	406.451	3.107	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859941	XTVOTMIKNNFGTC-NLWPQFNZSA-N	414.439	3.257	30	40	HGEB	
COCc1cc(C)nc(N/N=C/c2ccc(I)cc2)c1C#N	4750797	LZYHCPHITRNEGC-DJKKODMXSA-N	406.227	3.459	30	40	HGEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc4c(c3)OCO4)S2)cc1	13118163	KNPXTNYKJNPNTR-WXVFVKJXSA-N	413.455	3.014	30	40	HGEB	
CCN1C(=O)/C(=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)N(CC)C1=S	19594142	HDLLWNXYKPLNRK-YVLHZVERSA-N	405.483	3.183	30	40	HGEB	
CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1ccccc1Br	23078359	HKTYHTJSZKRTMW-UHFFFAOYSA-N	415.291	3.220	30	40	HGEB	
N#Cc1ccccc1-c1ccc(COc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	32901723	MYMGCWAIGZDLJY-UHFFFAOYSA-N	409.423	3.360	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccccc3C)c2C)c1	44040129	MLILCUQPWRXXHM-UHFFFAOYSA-N	403.438	3.105	30	40	HGEB	
COc1cccc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)c1	49420928	YWRWVIZPYCJWIT-UHFFFAOYSA-N	420.450	3.424	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	100200724	KZKKWYQBWMMMGH-BZNGMPSISA-N	416.433	3.120	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\C)O)C(=O)C(=O)N2c2ccc(Br)cn2)cc1	101152737	PNPJYESLCMDIRC-IZNAZMGOSA-N	403.232	3.342	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300814	VAALHCITPYDXEV-OOADYSHXSA-N	420.943	3.184	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101308945	DIEVDRJKWDQZIQ-XJUSPUEMSA-N	416.524	3.001	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CSCc2cccs2)cc1	104308289	IZDFIQSBJJUACK-JZJYNLBNSA-N	423.585	3.433	30	40	HGEB	
CO[C@@H]1O[C@@]23CCC4=CC(=O)CC[C@]41[C@H]2CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@H]13	118939748	KYCSMXZCYIJRPH-RJQLDRCKSA-N	416.514	3.372	30	40	HGEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@@]2(O)C(F)(F)F)cc1	408563990	UDUQDVVNASMGJA-GOSISDBHSA-N	423.778	3.478	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1	409403827	JDQIRESZUWFNPH-SNHGZMDHSA-N	417.421	3.315	30	40	HGEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)Nc2nnnn21	1438449	NZEKHWLAMFRXCW-INIZCTEOSA-N	409.833	3.069	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1	4454131	JHGUVNYGDVKRSI-OEPMTFCVSA-N	415.461	3.390	30	40	HGEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc4c(c3)n(C)c(=O)n4C)S2)cc1	4704887	UOQIJXNTUFKUTA-LDADJPATSA-N	408.483	3.167	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5244492	NKXPPEADFFCRSU-ZEYQEJGOSA-N	422.572	3.267	30	40	HGEB	
COc1ccc(/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1OC	5888988	KAOWTCJSQCZYPR-WQRHYEAKSA-N	413.293	3.169	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	6653663	MKADRWXSLQLVIG-RRFGBZISSA-N	406.866	3.112	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1	6660073	LPPFMCMQFRAXMS-WFDFJMSYSA-N	405.328	3.005	30	40	HGEB	
CCCCCCCOc1ccc([C@@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1	29747394	SOHVQNVKUOGDFU-JOCHJYFZSA-N	403.523	3.093	30	40	HGEB	
CSc1nc2cc(C)n(CC(=O)Nc3cccc(C#N)c3)c2c(=O)n1CC(C)C	67320089	IFNIDNSISAHCMB-UHFFFAOYSA-N	409.515	3.395	30	40	HGEB	
CC/N=C1/S/C(=C/c2cc([N+](=O)[O-])cc(Br)c2O)C(=O)N1CC	408932397	WQVIZVIPZXSEEZ-BTSHEXGNSA-N	400.254	3.375	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(=O)NC1=S	3764517	OTUIDYRFQNZEGZ-UKTHLTGXSA-N	416.842	3.111	30	40	HGEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccco2)cc1	4699803	NFWLFNFKAFQPJE-JVTDZOJGSA-N	414.439	3.276	30	40	HGEB	
C/C(=N/Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1	6854977	JKBUHEFQZHBNRE-JJFYIABZSA-N	413.434	3.484	30	40	HGEB	
CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1ccccc1	7652806	SSNKYJWKPMVFBY-UHFFFAOYSA-N	402.483	3.491	30	40	HGEB	
C=CCOc1ccc(CN(C)[C@H]2CC(=O)N(c3ccc(OC)c(OC)c3)C2=O)cc1	10169919	FTLLCVMAOPJYJQ-IBGZPJMESA-N	410.470	3.033	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20028972	VQQHHTRRVYLITH-LIXBPZJASA-N	401.434	3.002	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1OC	24045381	HSEIGXDUVXOVAC-RTRPANQVSA-N	421.243	3.251	30	40	HGEB	
CCC1=N[C@H]2C(=O)C=C(N3CCN(c4cc(C)nc5ccccc45)CC3)N=C2S1	100335260	WBKHTPRZDRQMMU-NRFANRHFSA-N	405.527	3.412	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccnc1	102803357	ZUTNCWZEMSFWOV-JBCNATCCSA-N	424.497	3.493	30	40	HGEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1	102962207	GIJLMPNKKXZZCN-WXVFVKJXSA-N	401.463	3.432	30	40	HGEB	
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@@H]13	253535699	JUKPWJGBANNWMW-OEYSSWBNSA-N	414.498	3.125	30	40	HGEB	in-vitro
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(N(C)C)cc1	409349777	RKSTVZCXLDCXJR-UHFFFAOYSA-N	401.470	3.458	30	40	HGEB	
Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(COc2cc(C#N)ccn2)CC1	1775969568	BJXUKVHCSSNABZ-UHFFFAOYSA-N	401.470	3.285	30	40	HGEB	
O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1cc(Br)ccc1O	2311117	TYFUFTZDWDYKTD-QPSGOUHRSA-N	401.195	3.367	30	40	HGEB	
COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2cccnc2)ccc1O	9422800	IPZLBBBWFUUZDX-WQRHYEAKSA-N	422.462	3.224	30	40	HGEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(F)cc1	408531849	HHSPARNFSHYQGW-CQSZACIVSA-N	404.195	3.190	30	40	HGEB	
Cc1ccc([N+](=O)[O-])cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408532726	IVROFMGUSNWXOQ-CQSZACIVSA-N	400.778	3.158	30	40	HGEB	
COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(C#N)c4)CN3C)n2)cc1	12529928	NIWLNFPYTZVVFF-HKUYNNGSSA-N	418.457	3.184	30	40	HGEB	biogenic,in-vitro
N#Cc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)Nc3ccccc3)c1)OCO2	1421132	MCWAMRYYVCMPCF-UHFFFAOYSA-N	421.434	3.340	30	40	HGEB	
N#Cc1nccnc1N1CCC(CNC(=O)NCc2cccc3ccccc23)CC1	206608899	XQIFNXYKVXJULM-UHFFFAOYSA-N	400.486	3.217	30	40	HGEB	
CN1CCN(/N=C/c2c(-c3ccccc3)[nH]n(-c3nc4ccccc4s3)c2=O)CC1	5450712	LYENAPDVXMATPC-HZHRSRAPSA-N	418.526	3.024	30	40	HGEB	
C[C@@H]1C[C@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1	40070977	WUHATBATFJNQSJ-APWZRJJASA-N	417.575	3.385	30	40	HGEB	
C=CCn1c(S)nc2cc(C(=O)NCCOc3c(C)cccc3C)ccc2c1=O	40113801	LWFJMEOUWSESBA-UHFFFAOYSA-N	409.511	3.297	30	40	HGEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cc(Cl)ccc1Cl	4948191	JJSGZLQZDOFEKN-QGMBQPNBSA-N	403.247	3.385	30	40	HGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)COc1ccccc1C(N)=O	7152765	SGQUMRHNYPJBEN-UHFFFAOYSA-N	409.305	3.203	30	40	HGEB	
Cc1nc(SCCOc2ccc(S(=O)(=O)N(C)C)cc2)c(C#N)c(C)c1C	8529192	GENQZUYQRFIVSQ-UHFFFAOYSA-N	405.545	3.300	30	40	HGEB	
COc1ccc(OCc2cc(/C=N/N3C(=O)CSC3=S)ccc2OC)cc1	13961134	NCHWKCRUDKMFSY-KEBDBYFISA-N	402.497	3.477	30	40	HGEB	
CCCCN(CCCC)S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	46033843	LGGVQBOSTJXACB-UHFFFAOYSA-N	406.596	3.213	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(F)cc2)cc1	100129487	WWRMUWBHFMPIIJ-KSSFIOAISA-N	408.429	3.310	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973586	NAPBTORBESKKHB-XFGDDMJQSA-N	418.496	3.087	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301418	PMRRWQZGQQSGOI-CQOSDQHZSA-N	423.604	3.180	30	40	HGEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2	224846485	ZUXAJNXDKPORCM-UHFFFAOYSA-N	410.835	3.401	30	40	HGEB	
COCCN1CC[C@]2(c3ccccc3)CCN(Cc3ccc(C#N)cc3)[C@@H]2CC1=O	306129366	IBLWBHIVRGRPGP-ILBGXUMGSA-N	403.526	3.339	30	40	HGEB	
Cc1cnc(Nc2cc(C(=O)N3CC=C(CCC(=O)NO)C3)c3ccccc3n2)s1	643551059	VXDYLKRVROADPH-UHFFFAOYSA-N	423.498	3.411	30	40	HGEB	
CCN(CC)C(=O)COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1	4426092	PFKRIIUZJBJNCT-OAQYLSRUSA-N	423.517	3.183	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1F)c1ccc(Br)cc1	6446101	FXXUKCWLARTDAS-MRXNPFEDSA-N	420.234	3.159	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1O	12495058	DNGALTIDFAXYJX-LDADJPATSA-N	422.437	3.194	30	40	HGEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cccc(S(C)(=O)=O)c1	12985094	XZRQYUTXPGYWIS-UHFFFAOYSA-N	405.950	3.182	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C/c3cccs3)C2=O)cc1	13475852	CZPAKEPSTWFEPS-PZUDMAOCSA-N	402.501	3.070	30	40	HGEB	
Cc1ccc(NC(=O)[C@H](C)OC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1	14146753	JNHKJRSFXULFFH-KRWDZBQOSA-N	406.486	3.357	30	40	HGEB	
C=CCN(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)c1nc2ccccc2s1	15639984	WQSVAHBDSHBIDS-UHFFFAOYSA-N	401.513	3.379	30	40	HGEB	
C=CCOc1ccc(CN(C)Cc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)cc1	21921593	YKJAHPNQQATJBP-UHFFFAOYSA-N	413.499	3.276	30	40	HGEB	
COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C	30882063	VCLKRYKHYPATGO-FKBYEOEOSA-N	411.546	3.182	30	40	HGEB	biogenic,in-vitro
C=CCc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(OC)c1OCC(=O)O	59679198	LXVFCXJCZPJRQT-BUVRLJJBSA-N	410.470	3.474	30	40	HGEB	
CCOC(=O)c1[nH]c2ccccc2c1/N=C(\O)[C@H](C)N1CCC2(CC1)OCCO2	82110935	GQWHHLZGQOXTJA-AWEZNQCLSA-N	401.463	3.160	30	40	HGEB	
COc1ccc(OC)c(NCc2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)c1	95471940	IXPZLRZMVRCIKQ-UHFFFAOYSA-N	421.521	3.409	30	40	HGEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)ccc1Cl	100551129	AEZWOFJXIDANBO-KZNCHJHQSA-N	410.813	3.439	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102895798	FBCNINPIXZBCLE-WOOAAIBNSA-N	406.394	3.324	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1C(F)(F)F	3346285	HDPFGBLEDPETDG-UHFFFAOYSA-N	423.416	3.392	30	40	HGEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1cc(Cl)ccc1C#N	5012256	PJWMNYQJUGNXKF-UHFFFAOYSA-N	414.878	3.235	30	40	HGEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2	5321759	NPESXYMXAJHCEH-IBGZPJMESA-N	412.383	3.248	30	40	HGEB	
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C	6607193	HOWLPKHUYPZOJK-UHFFFAOYSA-N	400.544	3.147	30	40	HGEB	
Cc1cc(C)cc(NC(=O)c2ccc(/N=C3\N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	6918095	HDRHKKJPKIZMRV-ZWKOTPCHSA-N	415.540	3.045	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc(OC)c1OC	9303890	ZFCVMCKZQPMIMN-FKIZINRSSA-N	422.441	3.313	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccco3)ccc2O1	13123433	NRJXBYNNCBGZQJ-RISOHXOYSA-N	409.438	3.360	30	40	HGEB	
N#Cc1c(N2CCCCC2)nc(N2CCOCC2)c2c1CCN(Cc1ccccc1)C2	13510635	XPNWWFKIDRFVAJ-UHFFFAOYSA-N	417.557	3.338	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)n(Cc2ccco2)c1C	14114112	WBLJNIJKCRRODJ-UHFFFAOYSA-N	419.420	3.049	30	40	HGEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cc(C)ccc21	32101951	UCPWMZCVANSFBL-DEOSSOPVSA-N	412.449	3.447	30	40	HGEB	
CCCN(CC#N)C(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	72310091	LWTCCDHHXVJHFO-UHFFFAOYSA-N	411.469	3.312	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1	102509061	WVOBCEJLCWBYME-CEKHLOFYSA-N	409.438	3.002	30	40	HGEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102698930	UCFPFEYWCISDKA-GHNGSUTGSA-N	422.393	3.297	30	40	HGEB	
Cc1cc(C)c(C#N)c(N2CCC[C@@H](COc3ncc(Br)cn3)C2)n1	1889124927	RORYJJZMOZTWCD-CQSZACIVSA-N	402.296	3.418	30	40	HGEB	
CCOc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1OC	4491376	MNPUDACPCFIQNL-BUVRLJJBSA-N	421.505	3.403	30	40	HGEB	
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1cc(Br)ccc1OC	4716224	CSLGSBUCAHADPX-OAHLLOKOSA-N	405.252	3.067	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nc2cc(Cl)ccc2c1=O	6514105	NILGZFSOBVLNBM-UHFFFAOYSA-N	420.922	3.096	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9451199	TUFAJDZGNWNUAY-ZEYQEJGOSA-N	422.572	3.267	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	13127288	JXSFFZFEASTRNN-FQEVSTJZSA-N	410.470	3.485	30	40	HGEB	
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3nc3ccccc23)cc1	17130861	SDENZXNYRIYVJS-ZMOGYAJESA-N	403.467	3.101	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635315	OITDWUQOCQABCJ-QEFAFFRZSA-N	404.916	3.127	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)C(O)=NC1=S	33926133	JVCCBYLZIOGPFE-UXBLZVDNSA-N	411.277	3.206	30	40	HGEB	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3O)CC2)sc2c1CCCCC2	34864622	KIYKKRKHYWSFKA-UHFFFAOYSA-N	410.543	3.355	30	40	HGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)C(C)C)CCO1	72389066	YBUBLHYPBHBPLK-RUZDIDTESA-N	406.526	3.452	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(N2CCCCC2)CC1	82051312	PPRQNSMKNMTHHR-JWGCJKGUSA-N	416.606	3.464	30	40	HGEB	biogenic
N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1	95950322	WMZDGZUOQJRXHY-UHFFFAOYSA-N	423.826	3.386	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	102677170	OJEXABLRYPURKZ-QSDHIIRHSA-N	414.552	3.311	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1	102805635	MILGFKUNPRVSLT-MRJHHRETSA-N	415.449	3.497	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C\c2cc([N+](=O)[O-])ccc2Cl)cc(=O)n(C)c1=O	103609908	NQDCJVANUPESJS-NHDPSOOVSA-N	414.805	3.189	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229501	ZSRAFIGGUAYBRO-CDCLKKTDSA-N	410.605	3.242	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(Cl)cc(I)c2O)nc1	408748637	BLJMDXWBVPCXDO-BNCCVWRVSA-N	418.578	3.399	30	40	HGEB	
CCOc1cc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)ccc1OCC(N)=O	409217078	NUCFIWQIYPLBBN-BHGWPJFGSA-N	410.499	3.331	30	40	HGEB	
CS(=O)(=O)Nc1cccc(CC(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)c1	609414064	CISPNHIWJMJSLV-OAHLLOKOSA-N	412.298	3.288	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1	5489854	IIZNKXNVIOZCTR-SELCWUDQSA-N	415.829	3.245	30	40	HGEB	
COC(=O)c1ccc(COc2ccc(/C=N/n3c(C)n[nH]c3=S)cc2OC)o1	8511547	HNBBZJBEKGWDPN-DJKKODMXSA-N	402.432	3.099	30	40	HGEB	
CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1	9356385	SLLNQSLHRLPHFJ-IBGZPJMESA-N	421.545	3.422	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc2C1	22907427	LWOBBEWIKZVFFJ-NRFANRHFSA-N	414.465	3.006	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300482	PEFMNLLEEWIETR-JROKQLJMSA-N	410.536	3.398	30	40	HGEB	
CC1(C)OB(c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccn3)nc2)OC1(C)C	202412847	TXJIUHWJAOAVNW-UHFFFAOYSA-N	408.189	3.439	30	40	HGEB	
N#Cc1ccc(F)c(COC(=O)c2sccc2S(=O)(=O)N2CCCCC2)c1	14198857	CIZFGBSKCRSKGO-UHFFFAOYSA-N	408.476	3.290	30	40	HGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)C2CC2)CCO1	19015956	WPPFLTSLPDSQGS-RUZDIDTESA-N	422.500	3.345	30	40	HGEB	
COCc1nnc(/N=C(\O)CN2CCC[C@H](c3nc4ccccc4n3C)C2)s1	19716060	HRNQFEHQTMWLCB-ZDUSSCGKSA-N	400.508	3.039	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])c(O)c1	19900887	YRJUDPQALUWAOP-SFHVURJKSA-N	400.431	3.468	30	40	HGEB	
C=CCN(Cc1nnc(-c2ccc(OC)cc2)o1)S(=O)(=O)c1ccc(OC)cc1	22089285	VSRHTHHHKQIXAK-UHFFFAOYSA-N	415.471	3.131	30	40	HGEB	
C[C@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1	23184913	ZOPADRGHWQRALU-HNNXBMFYSA-N	415.540	3.096	30	40	HGEB	
CC(C)/N=C(\O)COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O	56949922	PVKSMBVZRATCLN-UHFFFAOYSA-N	419.909	3.359	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200416	LPJCPSTWBLIBFO-PUYPHWLLSA-N	402.406	3.032	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	100302842	VSXSWWHUESONNS-UVECTMEHSA-N	424.884	3.138	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nncs2)cc1	104205259	UUAQEXGIPBESGC-GROYHEBESA-N	407.451	3.481	30	40	HGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1	223884765	HMKZFAZHZMUSKE-UHFFFAOYSA-N	400.500	3.199	30	40	HGEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OC	103337896	KIBBBOUIOGOWRS-JFDDCEBESA-N	409.232	3.085	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5181861	WUWINNPFZLNBDQ-PQKGRCELSA-N	407.344	3.395	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)NN=C2C3CC4CC(C3)CC2C4)c1	4882888	JATPRZLJIQMPLJ-UHFFFAOYSA-N	406.577	3.035	30	40	HGEB	
O=C(O)c1ccc(COc2cccc(C=Nn3c(O)nc4ccccc4c3=O)c2)cc1	409350558	UEKZOSAQBQWPBH-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
CC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	4212840	BSHYASCHOGHGHW-PIQRJGQMSA-N	418.505	3.446	30	40	HGEB	biogenic,in-man
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(O)c(OC)c2)cc1	9087330	WXVOWLFHLDTAFR-QRQCRPRQSA-N	418.453	3.417	30	40	HGEB	
CC(C)(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	103729794	KCXSPPRGQFLJFE-CQABLMBNSA-N	420.478	3.353	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1	36310489	DZCBARCBZHVVHM-NOCBQHASSA-N	402.560	3.486	30	40	HGEB	
CCOc1cc(C#N)ccc1OCC(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1	13003639	XQXQFCGNGYBQNJ-GOSISDBHSA-N	407.470	3.213	30	40	HGEB	
CCCCOC(=O)C[N+]1(CCNC(=O)c2nc(Cl)ccc2Cl)CCCCC1	5309326	DWTKXUGLGXBJCG-UHFFFAOYSA-O	417.357	3.462	30	40	HGEB	
COC(=O)c1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409404653	FBZOFTFRCVMITM-IDPBPBMLSA-N	417.465	3.022	30	40	HGEB	
N#Cc1c(N/C=C2\C(=O)NC(=O)N(CCc3ccccc3)C2=O)sc2c1CCCC2	408530439	LSTXBXXONHDZLU-GHRIWEEISA-N	420.494	3.115	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1	1085654	AYKWHKFNXMYPCO-SRZZPIQSSA-N	402.476	3.309	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	2632056	GQMKWQQCHNTSMW-QOOAHNBZSA-N	402.401	3.155	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1	102750705	QMRHVSINDISLJT-YDJIHCHBSA-N	420.444	3.193	30	40	HGEB	
C[C@H](c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23909287	SZCCFUBCDQCWIQ-OAHLLOKOSA-N	412.540	3.235	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1cccs1	100974404	AAFQVXLGAFMWRK-DNSBCFGZSA-N	422.509	3.007	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1(c2cccc(Cl)c2)CC1	44598472	SQJOTRQGCHGCQP-UHFFFAOYSA-N	417.918	3.481	30	40	HGEB	
O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(Cl)cc1	3425617	RVTVWBZUIDPRSJ-MRXNPFEDSA-N	417.874	3.359	30	40	HGEB	
C[C@H]1c2cccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c2O[C@@H]1C	14116683	ZCYSZGHOUBRBAI-ZIAGYGMSSA-N	413.499	3.294	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C(=O)NC1=S	408903343	RFQHIIUZECEBEU-LDADJPATSA-N	422.506	3.395	30	40	HGEB	
CCc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	9426818	UJRFKKMBWAWLME-UHFFFAOYSA-N	419.510	3.405	30	40	HGEB	
CC(C)(C)OC(=O)NC[C@@H](CC#N)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2	95444236	YNYLCFCDKQXJNW-MUBLQREKSA-N	408.838	3.432	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccc(C)cc3)C2=O)cc1	409215927	GNKOOKFFCWDXRT-MOSHPQCFSA-N	420.490	3.360	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639167	LJLROYWCJADQDO-MDJUJSTASA-N	404.916	3.127	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1	15890509	NLDJFEOXFHFKQN-FWRKBDRZSA-N	424.563	3.046	30	40	HGEB	
C=CCOc1ccc(C(=O)N2CCC3(CC2)CC(=O)N(Cc2ccncc2)C3)cc1	1565556256	ADIZDLZQMLMAMO-UHFFFAOYSA-N	405.498	3.301	30	40	HGEB	
COCCCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccccc1	100974623	XBJQTTQAUUAMGN-XPRMTSCQSA-N	422.553	3.446	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	707249	VRLKODFHMHKDIM-VUUXHMSQSA-N	423.424	3.165	30	40	HGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12	2249436	REORDDBMFJHGHE-VULFUBBASA-N	416.485	3.124	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	5203449	RQYVNOMPACBLME-NMQZXRHPSA-N	410.536	3.398	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1F	13719542	INXSVOYJDJBNOC-QGZVFWFLSA-N	404.463	3.036	30	40	HGEB	
C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@H]1CCCO1)\c1cccnc1	20791165	FJPCLKSVNIIFDZ-STZYKVBFSA-N	422.510	3.345	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	32507660	FEZXEEHYVPCLED-KDTXOIQASA-N	416.952	3.140	30	40	HGEB	
C[C@@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	64099400	RTNLUPWBOWWRJP-YPMHNXCESA-N	406.298	3.069	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	169314087	SSOHBSMLZMYBDC-YPEVVPDNSA-N	416.433	3.120	30	40	HGEB	
C=C(CO)[C@]1(O)C[C@@]2(C)C(=CC1=O)C=C[C@H](OC(=O)/C=C/C=C/[C@H](C)CC)[C@@H]2C	1772591836	RMOCYQRAHZQNLL-PLYMMSKXSA-N	400.515	3.448	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1	102487025	ULNZTMCNQLXCLG-CEKHLOFYSA-N	411.429	3.435	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	703097	LIOHIAIWWGHKBB-DYESRHJHSA-N	421.449	3.215	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O	12347956	QZKRGKVNFIICFJ-LJQANCHMSA-N	403.438	3.444	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(C(F)(F)F)cc4)c(C)cn23)n(C)c1=O	4370456	IEEMEUFZNMDFPM-UHFFFAOYSA-N	417.391	3.042	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32505337	XPPUTHFBNJMULR-YTLYVFJMSA-N	410.561	3.123	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5370316	BFGVLEXRZHPPRL-WFDFJMSYSA-N	407.344	3.251	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9187298	PMZVSYXBDUJEDY-XZHYIPMRSA-N	420.943	3.184	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	15894433	FKTZCBMLUOHNTI-HTSCIXTASA-N	406.573	3.254	30	40	HGEB	
CC(=O)c1ccc(OCCCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	25637697	LEVIPCNEDJNYNB-UHFFFAOYSA-N	405.498	3.264	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)c1ccccc1	32503939	SUFFIQDEONDCSM-OOADYSHXSA-N	420.943	3.251	30	40	HGEB	
C=C(Br)CNC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1	84544140	ZSYVULBOYUPNEH-UHFFFAOYSA-N	400.704	3.106	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102720821	FXUGQGUQKAJTBL-GROYHEBESA-N	407.813	3.462	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1C	102858697	OIKXSOJVUDKSIP-MRJHHRETSA-N	415.449	3.416	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1	102935248	CWVNIWKQCCELTN-UYAGBXLBSA-N	409.438	3.002	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1	244718702	LPJCPSTWBLIBFO-BUJXUYPKSA-N	402.406	3.032	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409075613	XLXUNEINCBVTMC-KBVGCWLLSA-N	423.874	3.349	30	40	HGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	102681708	CMXLQCWLSHTVMJ-ZFGYKHQWSA-N	424.472	3.132	30	40	HGEB	
CCc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1	24926343	LGZMHESMIGXFFU-UHFFFAOYSA-N	414.512	3.303	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(Br)c1	2257066	ZMNHTSDJSUZOFO-AWEZNQCLSA-N	410.239	3.443	30	40	HGEB	
N#CCn1c(COC(=O)Cc2coc3cc4c(cc23)CCC4)nc2ccccc2c1=O	6933720	KWYKCBBJUKFAOJ-UHFFFAOYSA-N	413.433	3.441	30	40	HGEB	
CC(C)N1C(=O)/C(=N\c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c2ccccc21	96837532	DHUYEKKUOZBTJU-UZYVYHOESA-N	405.907	3.466	30	40	HGEB	
O=C(O)COc1ccc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br	409077133	DAHNNNBSDRDOLP-JYRVWZFOSA-N	402.200	3.257	30	40	HGEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCC(=O)OC	409105589	LHDPVOSWWZZXNU-AWQFTUOYSA-N	408.798	3.040	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	36638740	LJLROYWCJADQDO-GXXQIEGQSA-N	404.916	3.127	30	40	HGEB	
Fc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1[nH]nc2c1CCC2	5626210	NREQGPMFSUBEBV-CNHKJKLMSA-N	407.272	3.229	30	40	HGEB	
N#Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1	6648633	NCDOWSZWBIKUNR-UHFFFAOYSA-N	413.499	3.140	30	40	HGEB	
C=CCn1c(N2CCN(C(=O)CCCC)CC2)nc2sc3c(c2c1=O)CCCC3	12389900	IOQYKBJYPAZRES-UHFFFAOYSA-N	414.575	3.362	30	40	HGEB	
CN1/C(=C\C(=O)COC(=O)c2ccc(S(C)(=O)=O)cc2)C(C)(C)c2ccccc21	18088725	JEDXTQDDBWEALO-MOSHPQCFSA-N	413.495	3.128	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101316985	QMCXKYIFZJEDHJ-LHUAGQQPSA-N	408.589	3.459	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	102521469	GHAFSSMBKVSFTH-HHMRMRSTSA-N	411.429	3.217	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)cc1	220650142	FXLOPRZOAIEBFY-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccccc1	224471280	IKIOTUUUGIWBHD-UHFFFAOYSA-N	421.522	3.389	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)o1	6428371	LFFUSSRDWUKBPT-NFGHKGSMSA-N	424.497	3.285	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	13208363	ZNHUHJRIVIWLDP-HXUWFJFHSA-N	411.454	3.406	30	40	HGEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21	32072526	CTMXZMJXTLEEID-JOCHJYFZSA-N	404.376	3.408	30	40	HGEB	
C[C@@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	84001820	JBPPQVBXCHSXPR-VXGBXAGGSA-N	406.298	3.069	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408566155	NGBWEHTYFCFAIB-UQIDSAAFSA-N	413.861	3.427	30	40	HGEB	
N#Cc1c(NC(=O)[C@H]2C[C@H](O)CN2C(=O)Oc2ccccc2)sc2c1CCCC2	408737167	LLXPRPWLPLZBOM-SUMWQHHRSA-N	411.483	3.071	30	40	HGEB	
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	1630985	IJLXMTZKWYAOTD-UKRRQHHQSA-N	409.181	3.058	30	40	HGEB	
Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccc(Cl)cc2)NCCc2c[nH]cn2)n1	4818567	PSFNYXJQBMZYCJ-UHFFFAOYSA-N	412.885	3.302	30	40	HGEB	
CC(C)[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)Nc1cccc(C#N)c1	6376971	RECWDAICENRGAC-IBGZPJMESA-N	413.861	3.148	30	40	HGEB	
C/C(=N\OCC(=O)OCC(=O)c1c(C)[nH]c2ccccc12)c1ccc2c(c1)OCO2	7442149	KTQNXSGZPAEHTE-ZMOGYAJESA-N	408.410	3.372	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	13831693	YORFZOKUUKWPGU-LHSJRXKWSA-N	424.472	3.289	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)o2)cc1OC	18200729	JTWMOTAASSJYKN-ZUOKHONESA-N	421.457	3.195	30	40	HGEB	
Oc1ccccc1/C=N\CCCN1CCN(CCC/N=C/c2ccccc2O)CC1	22948007	AJDOIPXSGKUXJL-GAHATOAQSA-N	408.546	3.034	30	40	HGEB	
C#Cc1cccc(NC(=O)CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)c1	72271355	YPRRNLDQESFCLM-UHFFFAOYSA-N	409.446	3.010	30	40	HGEB	
CN(C)S(=O)(=O)c1cc(/N=C/c2ccc3c(c2)OCO3)ccc1N1CCCCC1	100257767	GFWYUGOOWILGGU-HYARGMPZSA-N	415.515	3.407	30	40	HGEB	
O=C1C(=O)N(CCO)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccc(Br)cc1	102801266	SZRXURZGOKSLNG-IBOXJLQUSA-N	420.234	3.002	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408536467	RNUCIFJEZZGNGY-GFCCVEGCSA-N	404.195	3.190	30	40	HGEB	
CN=c1nc(N/N=C/c2cc(Cl)cc(Cl)c2OC)[nH]c(=Nc2ccccc2)[nH]1	408735223	MKZSMXWZRHTMFG-LSHDLFTRSA-N	418.288	3.262	30	40	HGEB	
CCOC(=O)COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409351404	SULJALIJOHYBGI-UHFFFAOYSA-N	417.421	3.079	30	40	HGEB	
N#Cc1cccc(NC(=O)c2ccc(N3CCC4(CC3)OCCO4)c([N+](=O)[O-])c2)c1	32829574	AIZGHNPOBQZVRO-UHFFFAOYSA-N	408.414	3.062	30	40	HGEB	
CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1	34890435	DHBFYWMOMOKCJU-HUUCEWRRSA-N	403.548	3.348	30	40	HGEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S1	408720867	GJQWFXBWQPAYOG-AUWJEWJLSA-N	416.371	3.109	30	40	HGEB	
COC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccc(OC)cc2)n1C	2202518	WJPPNXMKMRJECN-PTGBLXJZSA-N	411.487	3.490	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1	17123977	PKKAJAYCAUPPCH-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccncc2)c(S(=O)(=O)N2CCCCCC2)c1	4491988	HGGUDJGMWVDPIZ-XSFVSMFZSA-N	403.464	3.001	30	40	HGEB	
CN(c1ncc(Cl)cn1)C1CCN(c2ncc(Br)cc2C#N)CC1	1889103095	IZAZXNTWPRKTIE-UHFFFAOYSA-N	407.703	3.264	30	40	HGEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)o2)c1	101021310	NAAKTBXIAPGVJR-FBTQOBRQSA-N	404.422	3.264	30	40	HGEB	
CC(C)n1nccc1N(CC(=O)Nc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1	29466647	MLERSEWVPXQUMV-UHFFFAOYSA-N	423.498	3.170	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1	102487233	HXUWKMUSCRSFJL-NHFXJNLRSA-N	401.422	3.107	30	40	HGEB	
CSc1ncc(Br)c(C(=O)[C@H](C#N)c2nc3ccccc3n2C)n1	1269083	ABDDPFMXDQMJKH-VIFPVBQESA-N	402.277	3.338	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1ccc(F)cc1)C3=O)CN(CCN1CCOCC1)CO2	95916626	MVMXWWAVKGLIFL-MTJSOVHGSA-N	424.472	3.234	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1	242437498	CDPNNEAPGCJZSD-RCCFBDPRSA-N	404.285	3.406	30	40	HGEB	
CC(=O)c1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(/C)c3cccs3)C2=O)cc1	100079544	KSESBVLOUUQGAQ-SJJOQSKNSA-N	414.512	3.264	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(OC)cc1	20502111	HJOYYNBTIPKYTC-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc(F)c(F)c1)(OCC(F)(F)F)C(F)(F)F	103558430	CSOGZHZAENCLLZ-CYBMUJFWSA-N	424.244	3.487	30	40	HGEB	
CN1C(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)N(C)C1=O	409139435	DMPQCMLVCYBWOL-UHFFFAOYSA-N	409.829	3.224	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCC3)c(C#N)c1C	6206628	BNRWYPIFVSXEAB-UHFFFAOYSA-N	416.528	3.423	30	40	HGEB	
C[C@H](Oc1ccccc1C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	11400099	LZQZFYROXVTFSC-INIZCTEOSA-N	413.499	3.139	30	40	HGEB	
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059775	SAFAHASDXSDDLB-ZDUSSCGKSA-N	421.906	3.217	30	40	HGEB	
N#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2Cc2ccccc2)c1	14244573	URBORDRBPCBVBJ-UHFFFAOYSA-N	405.479	3.332	30	40	HGEB	
C=CCOc1ccc(C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	32827970	ZMSTVMJEBJSZLG-UHFFFAOYSA-N	401.470	3.254	30	40	HGEB	
C=CCOc1ccc(/C=C/C(=O)N(C)[C@](C)(C(=O)OC)c2ccccn2)cc1OC	95462371	BSQZRORDYYBEBX-BWSGXRDBSA-N	410.470	3.215	30	40	HGEB	
CC(C)(C)c1cn2nc(N3CCCN(c4nc5c(cc4C#N)CCC5)CC3)ccc2n1	2298092153	RRFHWCLBFVASMK-UHFFFAOYSA-N	415.545	3.499	30	40	HGEB	
CC1=C(C(=O)c2ccccc2)[C@@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1	989364	NOPLVDXJYNQUSF-XMMPIXPASA-N	418.449	3.186	30	40	HGEB	
CCOc1cc(/C=N/NCc2ccccc2OC)cc(Cl)c1OCC(=O)OC	20763307	UHWCYMTWJWRBRS-SSDVNMTOSA-N	406.866	3.423	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCC(C(=O)N2CCCCCC2)CC1	12973685	JRZJCYITCMJKQQ-UHFFFAOYSA-N	402.926	3.265	30	40	HGEB	
CCN/C(=N\c1ccc(C(=O)OC)cc1)S[C@H]1CC(=O)N(c2ccccc2)C1=O	4611463	LVPKOQXPZGPYMO-KRWDZBQOSA-N	411.483	3.136	30	40	HGEB	
COc1ccc(/C=N/N(CCc2ccncc2)C2=NS(=O)(=O)c3ccccc32)cc1	9601160	UJLYIPDICAMUMC-LFVJCYFKSA-N	420.494	3.118	30	40	HGEB	
O=S(=O)(/N=C(\O)COc1ccc2c(c1)CCC2)c1cncc(Br)c1	95377467	CKUSJSDSJPIFNE-UHFFFAOYSA-N	411.277	3.057	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@H](C)c1cccc(C(F)(F)F)c1	40114866	PHBWDZSARVZNNP-SNVBAGLBSA-N	403.364	3.054	30	40	HGEB	
COc1ccc(/C=N/NC(=S)NCc2ccc(OC)c(Br)c2)cc1	2375546	DNKJYMQGUKPATI-RGVLZGJSSA-N	408.321	3.465	30	40	HGEB	
O=[N+]([O-])c1cccc(/C=N\CCOCCOCC/N=C\c2cccc([N+](=O)[O-])c2)c1	100481888	LQKOOSABQZSXNV-BMJUYKDLSA-N	414.418	3.074	30	40	HGEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	31309930	RQVUREYUEYQQJH-CQSZACIVSA-N	403.408	3.121	30	40	HGEB	
CCCCN1C(=O)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	2435010	PASJYBVNXNIECN-HXUWFJFHSA-N	423.435	3.398	30	40	HGEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O	2653640	OGDKCVKLHUQOOR-MPBGBICISA-N	402.882	3.287	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)c1ccccc1	4192899	OTHUZLVICFOTBO-SKOAFDGASA-N	406.916	3.255	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2cccnc2)c1	4632423	WYIIUTQYDRSOTH-HXUWFJFHSA-N	410.470	3.484	30	40	HGEB	
CCCc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2	6759332	GBJQWEFQGZISJI-UHFFFAOYSA-N	403.530	3.155	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11548212	IDRAUBHNEYGGFB-FPTDNZKUSA-N	412.465	3.100	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@H](C)C(=O)NC2(C#N)CCCCC2)s1)C1CC1	12803794	CWHSKNDGUSTANT-GFCCVEGCSA-N	407.565	3.267	30	40	HGEB	
CCCn1/c(=N/C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	2418644	CAAVZHYWCQLNCT-NHFJDJAPSA-N	415.428	3.120	30	40	HGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O	3646523	CNPCTLLENUOEAJ-HNNXBMFYSA-N	405.841	3.375	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC	6960529	ZDQCNJYVMMQSDM-GHRIWEEISA-N	404.422	3.072	30	40	HGEB	
Oc1ccc(I)cc1/C=N/Nc1nncc(-c2ccccc2)n1	15015699	YIUIGHGULWICNP-GIJQJNRQSA-N	417.210	3.295	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCN(Cc3ccc(Cl)s3)CC2)cc1	24572898	YCAWJGAGXHVYSR-UHFFFAOYSA-N	402.907	3.212	30	40	HGEB	
C[C@H](Oc1cccc(C#N)c1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	84001685	KKZXATLJGCXNBG-VIFPVBQESA-N	415.290	3.495	30	40	HGEB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1	252394311	GHPORMLBYXHFAV-MNWGYRPNSA-N	416.514	3.240	30	40	HGEB	
C=CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cc(C)ccc21	409047854	NMBUMCFSRWVGNR-NDENLUEZSA-N	405.523	3.292	30	40	HGEB	
C=CCOC(=O)c1sc(NC(=O)CN(C)Cc2ccco2)c(C(=O)OCC)c1C	8197469	YXUYZWXYXOGBAZ-UHFFFAOYSA-N	420.487	3.240	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(F)cc1	32776964	LROXVUJQJDCZGL-UHFFFAOYSA-N	403.527	3.362	30	40	HGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OCC)c(OCC)c1	7360937	UWLPRQPYNFLVOJ-UHFFFAOYSA-N	404.488	3.201	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200409	LPJCPSTWBLIBFO-HBUCMGDCSA-N	402.406	3.032	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2C)ccc1O	102801908	WZBICCVRRRPRAH-UYTDBDHRSA-N	418.243	3.215	30	40	HGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(O)c(OC)c2)cc1	1252552	GGLYQYJYSXZZGZ-LJQANCHMSA-N	411.410	3.067	30	40	HGEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1	408725240	DQGRGTZJXLGSBD-MFKUBSTISA-N	415.929	3.188	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Br)c1	4770887	ZMNHTSDJSUZOFO-CQSZACIVSA-N	410.239	3.443	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	9110820	XXEVJGSLNFNCQK-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O	409306729	ROBNSIBGIKIGPS-UHFFFAOYSA-N	418.247	3.072	30	40	HGEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1	2308040	NBIGZYNDEVHERQ-QGZVFWFLSA-N	421.888	3.390	30	40	HGEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccccc1	2805961	DJCWXVZXGOYFJC-PXLXIMEGSA-N	410.451	3.227	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]4C3=O)C53CC3)o2)cc1	4832021	ODGQDBFPPXURQH-ZDRWFOMCSA-N	402.406	3.176	30	40	HGEB	
CCN1C[C@H](CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21	9468376	VOVNDGULVDAJLG-HNNXBMFYSA-N	410.543	3.266	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)s1	13161816	AYSRBHSVVDUWEG-QGZVFWFLSA-N	417.506	3.429	30	40	HGEB	
CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1	13423880	PEUKKNBVCVXXGO-JEBJBBSMSA-N	411.483	3.453	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)cc1F	13692235	QWNHNWUTMXQLFS-MRXNPFEDSA-N	411.414	3.469	30	40	HGEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1	16713065	MOIKUTJJIZOREW-KCDOPAPYSA-N	405.483	3.427	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1	102800323	AECUAJLEWYIJJI-UYTDBDHRSA-N	420.259	3.419	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1	408623533	RRQHZZXKZZMEGH-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
Cc1nc(Nc2nc(C(=O)NC(C)(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294619	SIIYJOBDJMFXNH-CQSZACIVSA-N	413.551	3.216	30	40	HGEB	
COc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	1310283	GJZJDGDFHFPFMI-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@@]3(C[C@@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	4229252	ZODBUEYXUFSRTI-PNHOKKKMSA-N	408.520	3.268	30	40	HGEB	
CC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)cc(Br)c1O	5296209	GZMWAYFNMBXTCT-NSHDSACASA-N	404.058	3.134	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(I)o2)c([N+](=O)[O-])c1	5511852	HTGSGDBUVMFABI-AWNIVKPZSA-N	402.104	3.147	30	40	HGEB	
O=C(COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)NCc1cccs1	6586579	VNHPHQZNAJNIQL-BQYQJAHWSA-N	412.389	3.278	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	6658474	PYRMGAMDBUDISL-WWTZIWLLSA-N	407.344	3.251	30	40	HGEB	
Cc1cc(Br)ccc1NC(=O)CN(C)CC(=O)Nc1ccccc1C#N	8170463	JWISPCRBYLWSMV-UHFFFAOYSA-N	415.291	3.138	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)c3ccc(F)cc3)S2)cc1OC	16754356	KEMMYSMYIHNWME-NMONLQQWSA-N	415.446	3.037	30	40	HGEB	
COc1ccc(C2CC(=O)C(=C3OCCN3Cc3ccccc3)C(=O)C2)c(OC)c1	20800828	SHRRFWWOFIMMAO-UHFFFAOYSA-N	407.466	3.463	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1	55723448	GCOOOMSMGWGEOE-INIZCTEOSA-N	418.490	3.430	30	40	HGEB	
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)n3nc(-c4ccccc4)cc3N)o2)cc1	96346362	DZOWPGWTSURARX-UHFFFAOYSA-N	405.439	3.204	30	40	HGEB	
C=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(C(=O)OCC)ccc21	100874178	WAMLKDKQBSMUFR-LINNUKDLSA-N	424.478	3.333	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102800543	FSPZHJTZIKJIHD-BCHZJAEDSA-N	408.410	3.196	30	40	HGEB	
COc1ccccc1C/N=C\[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408531519	GZOLQNXIKFOTQL-BHVZIVLHSA-N	419.359	3.184	30	40	HGEB	
N#Cc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408538050	YSDLBBFAUOJIPW-CQSZACIVSA-N	400.316	3.179	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1sccc1C)C2=O	2440886	XWOFTBJGGBROCR-PDGQHHTCSA-N	403.500	3.473	30	40	HGEB	
N#Cc1c(SCC(=O)NCc2cccc(Cl)c2)sc2c(O)cc(=O)[nH]c12	4945709	RFYAMRFMMUHXBW-UHFFFAOYSA-N	405.888	3.229	30	40	HGEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N[C@](C)(C#N)C(C)C	8072617	PKDULEILUYZTMO-OAQYLSRUSA-N	413.547	3.498	30	40	HGEB	
COCc1cc(C)nc(SCC(=O)Nc2nnc(C(F)(F)F)s2)c1C#N	8974813	QFHWVXISQCZZNZ-UHFFFAOYSA-N	403.411	3.009	30	40	HGEB	
COC(=O)c1ccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	36476297	SZZCGVVVKOLNHG-KQWNVCNZSA-N	423.521	3.085	30	40	HGEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@H]2C)C1=O)c1nc2c(s1)CCCC2	36835237	FHHUXGDUUVSMAG-SZNDQCEHSA-N	416.547	3.042	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OCC	409209946	HFDOOGXUAJYCEA-AQTBWJFISA-N	416.499	3.002	30	40	HGEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2221030	QHVLIVCJHKPVME-LGJNPRDNSA-N	401.474	3.220	30	40	HGEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccccc1F)c1ccc2c(c1)OCCO2	5079087	LIJKMBBAQIZHMZ-RMKNXTFCSA-N	410.401	3.100	30	40	HGEB	
Cc1ccc(-c2nc(SCC(=O)NCCc3ccccc3)[nH]c(=O)c2C#N)cc1	5238282	DEHGGEUNIUXYQO-UHFFFAOYSA-N	404.495	3.068	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5271172	LBGQXVBLUHFWSD-ZEYQEJGOSA-N	420.556	3.071	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	5370326	MCEMUTMMEUGTIR-BCJLPTRNSA-N	407.344	3.251	30	40	HGEB	
CC(C)(C)n1nnnc1[C@H](c1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1	26439019	HBCPFSNBFVWYDC-NRFANRHFSA-N	419.508	3.350	30	40	HGEB	
C#CCOc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)ccc1OC	32091049	OXURQSQUXCFEAI-HNNXBMFYSA-N	419.441	3.124	30	40	HGEB	
COc1ccc(Nc2nn3c(=O)cc(-c4ccc([N+](=O)[O-])cc4)[nH]c3c2C#N)cc1	100718715	FZJXNWKGCGXHHR-UHFFFAOYSA-N	402.370	3.222	30	40	HGEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccc(F)cc1	225871650	GQGITKSBGLUEJW-UHFFFAOYSA-N	419.460	3.185	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O	5045134	XVAZCIIJRMFMGX-IBGZPJMESA-N	415.442	3.307	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)C1CC1	5322749	QDFKUIGHNAKBKK-KCSHYBADSA-N	405.328	3.005	30	40	HGEB	
N#Cc1ccccc1/C=C/C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1	12989563	GNSWSOINKVTVDK-VMPITWQZSA-N	403.438	3.177	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nc3[nH]c(=O)cc(O)c3s2)sc2c1CCCC2	13568706	XXVIDBRDKPIDAJ-UHFFFAOYSA-N	418.525	3.233	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)c(OCc3ccccc3)c2)C(=O)NC1=S	15013120	BCBVDFOKOLQXBE-SFQUDFHCSA-N	408.479	3.087	30	40	HGEB	
Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1ccc2c(c1)OCO2	48264770	DZFXGJDZNJKLBJ-UHFFFAOYSA-N	421.482	3.229	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc(Br)c1O	100175822	UXMGCSHRUMMJGB-BLGMEHLJSA-N	419.275	3.085	30	40	HGEB	
Cc1ccc(Cn2c(C#N)cc(N)c2N2CCN(c3ccc4c(c3)OCO4)CC2)cc1	225871523	BUEXSRZLNLDHND-UHFFFAOYSA-N	415.497	3.354	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	408733236	GWVNSBLJTOQELF-FGEXJBCWSA-N	404.425	3.308	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1	409403736	BBAPPCIRZBBYJB-SNHGZMDHSA-N	417.421	3.315	30	40	HGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(OC)c1	2409608	RHCFILLLVZJMAG-DHRITJCHSA-N	410.437	3.371	30	40	HGEB	
CN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1=NS(=O)(=O)c2ccccc21	4691365	FXVXMIONQVJXKL-UDWIEESQSA-N	410.411	3.270	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccccc1	6813455	JBDMZVTZFVTQAJ-FQEVSTJZSA-N	418.497	3.091	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	9127778	OQMHQRGHSZSAOQ-UHFFFAOYSA-N	422.466	3.131	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccs1	9271060	NTEZRNYDLOSIKK-SFHVURJKSA-N	424.526	3.153	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1	40283068	GDVBWDXPLQLAKU-INIZCTEOSA-N	402.248	3.454	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1cccs1	102748999	NEFFNCMCAABGLQ-LFVOPCPISA-N	409.511	3.223	30	40	HGEB	
CN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1	104150832	GXXNNMJXCZLNRL-AWEZNQCLSA-N	402.366	3.123	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224760365	GJSJOZUJPOMBPD-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408850266	JTUWTENKSLKBDE-PXNMLYILSA-N	417.874	3.104	30	40	HGEB	
C[C@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	9328237	RTFQNDFPNXXTSY-ZDUSSCGKSA-N	423.473	3.292	30	40	HGEB	
CN(CC(=O)Nc1cc(Cl)cc2cccnc12)S(=O)(=O)c1ccc(C#N)cc1	13010968	MVFLPWYYYOSFNR-UHFFFAOYSA-N	414.874	3.019	30	40	HGEB	
Cc1nc(N2CCN(C(=S)NCc3ccccc3)CC2)c(C#N)c2c1CCCC2	20591440	OZGFSXZNIOGOME-UHFFFAOYSA-N	405.571	3.337	30	40	HGEB	
C=CCn1c(C)cs/c1=N/c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	103449293	JPTKNOAJIDGHCH-ZBJSNUHESA-N	415.544	3.484	30	40	HGEB	
COCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)S/C1=N\c1ccc(OC)cc1	408932166	BJDJBPKVMIXYSX-WWZTWJSKSA-N	403.416	3.447	30	40	HGEB	
COc1cccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c1OCC(=O)O	409154484	BEAUPMLAMLLLIY-RQZCQDPDSA-N	424.434	3.267	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12	4489209	JKBQJTPECWCSMQ-OLJONYEBSA-N	423.424	3.135	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc1	5268398	GTPJUETVARXNCR-YCRPNKLZSA-N	416.437	3.186	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3c2cnn3C)n(C2CCCC2)c1C	11685938	MVZAWIQZKAMCPV-UHFFFAOYSA-N	409.519	3.499	30	40	HGEB	
N#Cc1c(N2C(=O)C[C@@H](Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2	20035740	UHHLWZKOHKGYSN-CQSZACIVSA-N	413.480	3.016	30	40	HGEB	
C[C@@](C#N)(NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CC1	22876252	NZQUMDYGZBITRO-VWLOTQADSA-N	402.542	3.202	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cc2c(F)cccc2Cl)CC1	36394859	QJAVBMKHQLNVKX-UHFFFAOYSA-N	414.824	3.490	30	40	HGEB	
Cc1cccc(C(=O)N[C@@H](C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1	39658900	PTYGIWKNXCKTSW-OXQOHEQNSA-N	407.470	3.192	30	40	HGEB	
COC(=O)c1cccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	59104075	AIUSABQWLAYCBY-ZVHZXABRSA-N	405.454	3.037	30	40	HGEB	
C=CCSc1nc(OCC)c2c(n1)OC(N)=C(C(=O)OCC)[C@@H]2c1ccccc1	67257842	GFBCPFHQPOIRMA-AWEZNQCLSA-N	413.499	3.411	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	102891856	ZIQMJNJBOYZGAK-JKMRNHAYSA-N	411.454	3.370	30	40	HGEB	
Cc1c(I)c(C#N)c(C)c(I)c1C#N	256053525	RUELLNJBWKCSAF-UHFFFAOYSA-N	407.980	3.256	30	40	HGEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408586028	AQGISVXTJWTLLD-KDGPPHSOSA-N	418.453	3.452	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OC(C)=O)cc1	2702460	GTUVXLSODPIFAX-FUHWJXTLSA-N	414.483	3.380	30	40	HGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1	11076015	BWJGBDXZDJDQQP-UHFFFAOYSA-N	419.506	3.009	30	40	HGEB	
CCOC(=O)C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(OC)cc1	16682234	NOVFOALMKINDSA-SILNSSARSA-N	402.363	3.281	30	40	HGEB	
C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1	22471478	RQGSXPCARYGWAJ-ZDUSSCGKSA-N	403.439	3.097	30	40	HGEB	
C=CCn1c(SCc2cc(F)cc3cccnc23)nnc1[C@@H]1CCS(=O)(=O)C1	31620025	MCCAWNDIEQZHIE-CQSZACIVSA-N	418.519	3.346	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cn(-c2ccccc2C(F)(F)F)nn1	31949411	FBVHNFKCHONUCV-UHFFFAOYSA-N	415.375	3.454	30	40	HGEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccs3)cc2)nc(OC)n1	100007706	GGCUJAQEHVNQEJ-WOJGMQOQSA-N	404.473	3.107	30	40	HGEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	103905886	WZBCSVQPSBNZNG-XCFNILFGSA-N	402.450	3.415	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218116190	WZFTZBJSZUIYCE-WSTZPKSXSA-N	419.886	3.361	30	40	HGEB	
CC(=O)Nc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408741063	JXBUYPAKMAKEHX-PPAWOMOGSA-N	414.874	3.065	30	40	HGEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC	409209811	HHFSJSPLAGGIQL-JYRVWZFOSA-N	413.904	3.288	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	409225795	LEUZQVVNQUYSBY-GXDHUFHOSA-N	407.264	3.163	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	20042717	RDMPEOVGOXSFSF-SFHVURJKSA-N	422.890	3.071	30	40	HGEB	
CC(C)N(C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2Cl)cc1	28142089	DTEMMMQKGFVRRG-UHFFFAOYSA-N	421.906	3.258	30	40	HGEB	
COc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359068	WFCCNTAYDVKMLC-DQEYMECFSA-N	410.436	3.078	30	40	HGEB	
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)C1=C(C[C@H](C)CC1=O)N2	22608582	RAJRYKQYNJEOMY-BTDLBPIBSA-N	418.906	3.465	30	40	HGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1	4699856	UXCXXCMHCQQFAL-WXVFVKJXSA-N	413.455	3.014	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408536470	RNUCIFJEZZGNGY-LBPRGKRZSA-N	404.195	3.190	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	19972580	MWJBZKRQYYUPKJ-OAQYLSRUSA-N	408.498	3.452	30	40	HGEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N	408858429	SBSHQYONLPEEJL-LDADJPATSA-N	419.437	3.271	30	40	HGEB	
C=CCOc1ccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)cc1	224997998	QTTKMKHRMIOLMV-UHFFFAOYSA-N	418.515	3.082	30	40	HGEB	
N#Cc1c(=O)n(-c2ccccc2)nc2c(=O)n(/N=C/c3ccco3)c(-c3ccco3)cc12	16493689	VCJNXCZQFFJHIH-AFUMVMLFSA-N	423.388	3.154	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	5305636	RBHYFNVYFYPUCN-BZHIBMDNSA-N	418.515	3.060	30	40	HGEB	
COc1cc(C(=O)/C=C/c2csc(N(C)C(C)=O)n2)ccc1SCC(=O)O	60364405	PCEBZEJEVQNWHR-AATRIKPKSA-N	406.485	3.207	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)CCCC1	32825471	BEOFMOYVKJLUSI-INIZCTEOSA-N	409.317	3.349	30	40	HGEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1	6602088	KZVYYNINYVRXMP-NOCBQHASSA-N	402.560	3.486	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1ccccc1)C3=O)CN(CCN1CCOCC1)CO2	94156260	RTSWSSFNWXADOM-BKUYFWCQSA-N	406.482	3.095	30	40	HGEB	
C=CCn1c2cc(C)sc2c2cnn(CC(=O)N3CCc4ccccc43)c(=O)c21	12113558	QACSHIFRFCHSQO-UHFFFAOYSA-N	404.495	3.496	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1	1004085	DESXZRKNIKQJEE-UHFFFAOYSA-N	416.499	3.075	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(O)cc2)c1	2646870	STKQUCWDQIFUMX-UHFFFAOYSA-N	408.487	3.024	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(N5CCCCC5)CC4)[C@H]3[C@H]3O[C@]132	4084333	OBUBCWVJPUPRGV-UGRYOAFYSA-N	416.606	3.462	30	40	HGEB	biogenic
Cc1cccc(-n2c(SCC(=O)NC3(C#N)CCCC3)nc3ccccc3c2=O)n1	5972706	KOFFIRRLCHNMNJ-UHFFFAOYSA-N	419.510	3.134	30	40	HGEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(C(=S)NCCCN(C)C)CC3)nc2c1	12475073	DZGJTWCDKZSYKY-UHFFFAOYSA-N	424.618	3.062	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1	13730300	FGSLALCNZKTJOF-HXUWFJFHSA-N	418.453	3.209	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	33936426	VYDRJZSBHAVLJT-XODWSEBVSA-N	403.500	3.233	30	40	HGEB	
CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100710172	GXDMVUXXQWPASS-JMDHEPFPSA-N	411.370	3.373	30	40	HGEB	
O=C(CN1C(=O)[C@H]2CC=CC[C@H]2C1=O)/N=C1\CCCN1c1c(Cl)cccc1Cl	104459901	AOWOAWADGRULCO-XNFFMNFDSA-N	420.296	3.470	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C)c(C)c([N+](=O)[O-])c3)o2)C(=O)NC1=S	408903702	WRRLAHKXWIGXRP-XNTDXEJSSA-N	411.439	3.284	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	9187299	PMZVSYXBDUJEDY-NMQZXRHPSA-N	420.943	3.184	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCCc3ccccc32)ccc1OCC#N	4318865	KACMNJOZOFYRME-ZAHGZRRWSA-N	420.465	3.348	30	40	HGEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1	5156502	GIJLMPNKKXZZCN-XGIGFIBQSA-N	401.463	3.432	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	8974470	MHTIBKYAHNECNH-XZHYIPMRSA-N	420.943	3.184	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)c1	220340367	PVSABHHNGCTLAB-MRXNPFEDSA-N	418.515	3.362	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(Cl)c2)cc1	224969918	AVUBHJXWIONOGB-UHFFFAOYSA-N	411.863	3.193	30	40	HGEB	
Cc1ccc(C(=O)Oc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409409108	NESSXCHGRBNOSV-IDPBPBMLSA-N	400.434	3.355	30	40	HGEB	
C=CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)c1ccccc1	12363487	GNDLZMJWWZKWMG-UHFFFAOYSA-N	417.494	3.420	30	40	HGEB	biogenic,in-vitro
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	1245703	KWFWJHDFPLXIRY-UHFFFAOYSA-N	422.510	3.340	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	17886143	NGYNSDGITACPQQ-XZHYIPMRSA-N	410.536	3.398	30	40	HGEB	
CCCc1cc(=O)oc2cc(OC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc12	7738406	OSBWDOIMVGITML-UHFFFAOYSA-N	406.438	3.461	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	225536160	XDWKOHBTRGWWFT-MRXNPFEDSA-N	418.490	3.430	30	40	HGEB	
COC(=O)CCCCCC[C@H]1[C@H](CC[C@H](O)C#Cc2ccccc2F)[C@@H](O)C[C@H]1O	504582917	JAQWSGFNEJJFEJ-BEHZJIDTSA-N	420.521	3.190	30	40	HGEB	
C=CCOc1ccccc1[C@@H]1C2=C(O)CC(C)(C)CC2=Nc2c1c(=O)n(C)c(=O)n2C	101318932	GEGWULGTCIMPAW-GOSISDBHSA-N	421.497	3.499	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(\O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	101062602	KTDSWRWIVZGXGF-RIBQPWQFSA-N	417.215	3.409	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC	17150119	VJWSXNFSTNOWOI-UYRXBGFRSA-N	404.422	3.300	30	40	HGEB	
CC(C)[C@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827432	AXLCCDIAYJJACT-DOMZBBRYSA-N	420.121	3.046	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Cl)cc2)s1	27698824	LQJZFKNUMWOHMG-HNNXBMFYSA-N	406.891	3.374	30	40	HGEB	
COc1ccc(-c2c(C)nn3c2nnc2c(=O)n(-c4ccccc4C#N)ccc23)cc1	22610808	QDTRDOFGRDJPGT-UHFFFAOYSA-N	408.421	3.284	30	40	HGEB	
O=C1C[C@H](S/C(=N/c2ccccc2)NCCCO)C(=O)N1c1cccc(Cl)c1	13003084	QEWPCIQPGOZBED-KRWDZBQOSA-N	417.918	3.365	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccn1	13548836	QDRUVLIYRCXEDA-HXUWFJFHSA-N	405.454	3.358	30	40	HGEB	
C=CCn1c(=O)c(CCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2cc(C(F)(F)F)ccc21	6756665	ZRSRDPBWMBXEKB-KBPBESRZSA-N	423.435	3.170	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)CC1=O	16903579	TUNNGAUCFZHTNT-RBUKOAKNSA-N	405.498	3.287	30	40	HGEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(C)cc4)c(=O)n32)cc1	408730177	OISOUPGBNYMYCO-IMEWXKHHSA-N	418.518	3.141	30	40	HGEB	
NC(=O)Cn1cc(/C=N\c2ccc(I)cc2)c2ccccc21	409386190	RFYGQYNOUCCDHA-UKWGHVSLSA-N	403.223	3.482	30	40	HGEB	
COc1cccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)c1OC	20588522	WJWNIXXFVRYMRJ-MOSHPQCFSA-N	424.497	3.081	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F	20028975	VQQHHTRRVYLITH-LSKLOWJMSA-N	401.434	3.002	30	40	HGEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2[nH]c(=O)[nH]c2c1	3229829	BVCMJGHXAQXSNV-UHFFFAOYSA-N	423.885	3.350	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccs1	4944984	WVHFMKBXCJUVHB-DJCROIMJSA-N	403.500	3.314	30	40	HGEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccnc1)c1cccc([N+](=O)[O-])c1	17966875	ANJFFSKLBDSSIB-SFHVURJKSA-N	405.366	3.361	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(F)c1	32777054	PAQDIZJJLZQACX-UHFFFAOYSA-N	403.527	3.362	30	40	HGEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1Cc1ccc(F)cc1	33175296	LOWHGHMWPXXPFZ-UHFFFAOYSA-N	410.434	3.082	30	40	HGEB	
CCCOc1c(I)cc(/C=C2\C(=O)ON=C2C)cc1OC	96193664	AXGGTKLFLIJJHH-WDZFZDKYSA-N	401.200	3.405	30	40	HGEB	
CCOc1ccc(-n2c(C)cc(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)c2C)cc1	7104327	NZSPNKCWGNVGQQ-UHFFFAOYSA-N	404.470	3.421	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102865546	HEOSZYXIQYFGOV-LFVOPCPISA-N	424.409	3.190	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(Cc3ccccc3)c2C)cc1	5163872	UGZCQCLIAVNEPQ-HYARGMPZSA-N	412.515	3.259	30	40	HGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)CC1	4310187	KKTOITAISCXMHG-SFHVURJKSA-N	407.518	3.255	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	5269636	NGYNSDGITACPQQ-OVGZCAFISA-N	410.536	3.398	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	17837704	ZVNLVWZPXSDVTD-BWORXHKJSA-N	401.419	3.145	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccc(F)cc1F)OCO3	35292124	LBVPCDJVZVEVIN-UHFFFAOYSA-N	411.368	3.347	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(OC)c2)S1	409084205	ALOWEIVQOJAUJT-PTNGSMBKSA-N	405.472	3.052	30	40	HGEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccccc1	222907507	LPJHQVMHLSDBQY-UHFFFAOYSA-N	421.478	3.298	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	16741045	UEMKDMGEXXDTFE-ZJVHTTKQSA-N	407.344	3.395	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1	6205748	NLHXOTATNRMXEC-LSHDLFTRSA-N	408.886	3.315	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(F)c2)[C@@H]2CCS(=O)(=O)C2)cc1	6810984	QNFCDVFPDODTCU-LJQANCHMSA-N	403.475	3.220	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1cccnc1	13683627	XPDNAKDXYOJPEY-OAQYLSRUSA-N	418.497	3.103	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506403	RVRQIQWQWQSTBL-YUUQMUSKSA-N	420.478	3.353	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314515	BFGVLEXRZHPPRL-WBWGMUNBSA-N	407.344	3.251	30	40	HGEB	
Cn1c(O)c(/C(=N/c2ccccc2)SCc2cccc(Cl)c2)c(=O)n(C)c1=O	102881375	ZACVYCZTMBIJGT-XLNRJJMWSA-N	415.902	3.455	30	40	HGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl	222953770	AAEJRSKNVZIQOM-MRXNPFEDSA-N	416.905	3.447	30	40	HGEB	
Cc1[nH]c2ccccc2c1/C=N/Nc1nc(=NCc2ccccc2)nc(N(C)C)[nH]1	408718215	BRFWDQHCVSTZEF-ZVHZXABRSA-N	400.490	3.207	30	40	HGEB	
CCCOc1ccc([C@@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1	5343751	MOOMDGWLZCBIKE-MRXNPFEDSA-N	400.438	3.306	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	6787123	FHOJGSURKNCZMG-NHFXJNLRSA-N	405.454	3.201	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9041532	DKJUJYTUNFEKGR-SJCJKPOMSA-N	414.439	3.414	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	9944511	YWUTWXVMECWRTA-NWDGAFQWSA-N	419.576	3.383	30	40	HGEB	
C=CCOc1c(CN2C[C@@H]3C[C@@H](O)CN3C[C@H]2Cc2ccccc2)cccc1OC	19568253	UWBSWBJJLRJJKE-XPWALMASSA-N	408.542	3.122	30	40	HGEB	
CCN(CCC#N)S(=O)(=O)c1c(Br)cc(F)cc1Br	78405227	RZULHJLIGIYKJT-UHFFFAOYSA-N	414.094	3.275	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(F)cc2)cc1	100129483	WWRMUWBHFMPIIJ-KDOFPFPSSA-N	408.429	3.310	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1	102509069	WVOBCEJLCWBYME-UYAGBXLBSA-N	409.438	3.002	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224761025	XYTIQXCPDYPOLM-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
C[C@H]1C/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC(C)(C)C1	5754991	SPECMEXQQJQAOH-SPPQWUQUSA-N	424.523	3.230	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1cc(OC)ccc1OC	6406209	CFQMISHHLLAOHY-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
C=CCN1C(=O)/C(=C/NCC[C@@H](c2ccc(C)cc2)c2ccco2)C(=O)NC1=S	6908812	STCORNCEORRVPB-AATZCTEQSA-N	409.511	3.013	30	40	HGEB	
CCOC(=O)c1c(C)oc2c1/C(=C\NCCCN1CCOCC1)C(=O)c1ccccc1-2	101407307	LKOZWDCWBQFSNI-XDJHFCHBSA-N	424.497	3.281	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3C(F)(F)F)C2=O)cc1	408537650	WLMNLUARZFVLHR-ZDUSSCGKSA-N	405.332	3.316	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102509158	YVSBLJFOZPFKML-JBCNATCCSA-N	423.513	3.242	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)c1	102749398	LBVWJJFZSXLIIQ-NHFXJNLRSA-N	418.453	3.052	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)cc1	102744975	FTZMJUYFIYQXFW-MRJHHRETSA-N	419.481	3.160	30	40	HGEB	
O=c1c2ccccc2nc(SC/C(O)=N/c2ncn[nH]2)n1CCc1ccccc1	33175283	MZEPMUNSUZYOKV-UHFFFAOYSA-N	406.471	3.138	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC	102931631	ZNWJDBUPMVEYGN-NHFXJNLRSA-N	411.454	3.080	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC	408805351	AJJXOLIKCZJHIW-RVDMUPIBSA-N	424.840	3.335	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(OC)c1	4019555	SPAZVEMDVPHEKY-LHSJRXKWSA-N	423.465	3.243	30	40	HGEB	
C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(SC)cc1	113937390	GKPGKILNFREXFA-UHFFFAOYSA-N	420.556	3.305	30	40	HGEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1	4328409	ZWLAGTCIKKTZFU-GOSISDBHSA-N	401.470	3.162	30	40	HGEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc2c(c1)OCO2	6678048	NKOHPNBOGAXSOB-UHFFFAOYSA-N	400.504	3.401	30	40	HGEB	
COc1cc([C@@H]2NC(=N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730252	GIAOMNDIAPXLGP-FQEVSTJZSA-N	410.430	3.214	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(-n3ccnc3C)cc2)cc1)S(C)(=O)=O	44883050	NEXPSBMNJUBIQZ-UHFFFAOYSA-N	424.526	3.063	30	40	HGEB	
C=CCN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575421393	HWUGRRHGHDFHON-FQEVSTJZSA-N	411.589	3.488	30	40	HGEB	
C#CCOc1cccc(CN2CCN(c3ccccc3[C@H](O)c3ccccn3)CC2)c1	72340691	IJXHBXPAEDFLTG-SANMLTNESA-N	413.521	3.498	30	40	HGEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1O	12185947	FRNIANLGIASSDV-GOSISDBHSA-N	407.518	3.442	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1cccc(OC)c1	14943850	ACYJYGQSIPADMS-XFQAVAEZSA-N	409.438	3.082	30	40	HGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccccc1	4996771	DVKLDIQUNJNDTF-JHGXHUTESA-N	411.483	3.453	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5249628	ZUGKMSCLLJQKQB-PQKGRCELSA-N	407.344	3.395	30	40	HGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)c(OC)c1	5321507	DYLQMYCJYZKCQN-XMHCIUCPSA-N	418.453	3.417	30	40	HGEB	
C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(-n2ccnc2)cc1	9096972	GDPFKVUJMGROQJ-DEDYPNTBSA-N	419.304	3.337	30	40	HGEB	
COc1ccc(CC(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)cc1	12144119	SHTAUNUPGVEJER-UHFFFAOYSA-N	405.498	3.462	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccn1	13719371	LJYDVBYPBDFQEN-HXUWFJFHSA-N	404.470	3.093	30	40	HGEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2cccc3ccccc23)NCCc2c[nH]cn2)n1	17089571	VEVKBLUFCSMSRF-UHFFFAOYSA-N	413.485	3.410	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1	40134753	FNTKEFNELWQADV-QJOMJCCJSA-N	423.441	3.353	30	40	HGEB	
CCCCCCCn1c(CN2CCCC[C@H]2CC)nc2c1c(=O)n(C)c(=O)n2C	96019733	UBYVFNKEAOGKED-QGZVFWFLSA-N	403.571	3.169	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102873537	ZKQORPPGUNLFAE-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
C=C(C)CONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	1644319463	AJQGVZWRAACXGE-UHFFFAOYSA-N	400.442	3.174	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccncc1	6907611	HDCCMYPRAQMNPM-UHFFFAOYSA-N	410.459	3.474	30	40	HGEB	
C=CCc1ccc(OC[C@H](O)CN(C)CCOc2ccc(OC)cc2)c(OC)c1	24588211	QTRGVJVIYZUYOX-LJQANCHMSA-N	401.503	3.183	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1	13127219	YAFIUYBQXMHLKW-NRFANRHFSA-N	423.513	3.256	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(O)cc1O	4545757	NFKLJFOPFDJIRZ-VFHOGBNHSA-N	410.429	3.324	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	97978246	YVPGZUWNVLRAKT-QWXODPCNSA-N	402.462	3.026	30	40	HGEB	biogenic,in-vitro
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OC	408772433	PDNZJBRVRNOTAU-LDADJPATSA-N	406.438	3.407	30	40	HGEB	
OC(c1cc(C(O)(C(F)(F)F)C(F)(F)F)ncn1)(C(F)(F)F)C(F)(F)F	73332911	ODRVSUSJFCGJMW-UHFFFAOYSA-N	412.130	3.101	30	40	HGEB	
COC(=O)[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@]23O[C@H]2C[C@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@@H]13	584577898	JUKPWJGBANNWMW-VUQFKFMESA-N	414.498	3.125	30	40	HGEB	
C=CCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)c2cc3c(cc21)OCCO3	32509410	GUKIDULGFMCAGA-UHFFFAOYSA-N	404.875	3.348	30	40	HGEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1	20715018	PYGAYZFSRXBYMG-FZKQIMNGSA-N	406.398	3.429	30	40	HGEB	
COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)cc1OC	4041935	KLOOXPPTOMERNB-SOFGYWHQSA-N	413.470	3.296	30	40	HGEB	biogenic
CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2	4699911	ZHQZGVSEPIVAFR-XOMICKMZSA-N	401.419	3.145	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310549	CQSFVEWVAWQBJV-ZNWLFMFGSA-N	410.561	3.123	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565171	ILBNOBQXJLXHJP-JFJYTDJESA-N	423.469	3.172	30	40	HGEB	
CCOC(=O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)cc1	409359122	MWAXOPSJUCWTHK-UHFFFAOYSA-N	403.394	3.421	30	40	HGEB	
OC1CN(CC#Cc2cccc(Cl)c2)CCN(CC#Cc2cccc(Cl)c2)C1	576487243	CFYZXEWKDFRRDV-UHFFFAOYSA-N	413.348	3.375	30	40	HGEB	
CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cc(OC)ccc1OC	18088750	JOTZVODPLKBOMT-MRXNPFEDSA-N	413.499	3.464	30	40	HGEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@@H]2CC(=O)N(c3ccccc3OC)C2)n1	52778635	XAKXVHLTZXOZCV-CYBMUJFWSA-N	407.430	3.130	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\S(=O)(=O)c1ccccc1	12438233	CQQXHCXCOFJFCM-PTPABZONSA-N	415.540	3.434	30	40	HGEB	
COC(=O)C[C@@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(F)cc1)c1ccccc1	1413191	JTKYWDUTPWLOTR-UWJYYQICSA-N	411.429	3.457	30	40	HGEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	4704810	LWKBSVRJFYJPND-LDADJPATSA-N	421.453	3.100	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C1=O	39556597	JLZXSXKLJBLVPJ-XDHOZWIPSA-N	418.428	3.498	30	40	HGEB	
C/N=C1/S/C(=C/c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1C	4468180	RFMPMURUFQLZBC-HNUFQZGMSA-N	408.483	3.083	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	15894401	OJEXABLRYPURKZ-ZPTLURPKSA-N	414.552	3.311	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	17028496	GIYIGOFMLVUBPI-IOGQSSPCSA-N	418.515	3.060	30	40	HGEB	
CCn1cc(C#N)c(=O)n(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c1=O	12544282	SLUYLOSQWQXYPE-UHFFFAOYSA-N	419.872	3.001	30	40	HGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1	20230117	OEVYFYCRVISMSN-OAQYLSRUSA-N	406.482	3.391	30	40	HGEB	
C[C@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccc2ccccc2c1	23617450	CXLLIPQZIFTEDT-INIZCTEOSA-N	407.495	3.355	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635317	OITDWUQOCQABCJ-MDJUJSTASA-N	404.916	3.127	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(C)c(Cl)c2)cc1)S(C)(=O)=O	224139499	OMPQVXJUFFDAEZ-UHFFFAOYSA-N	422.934	3.409	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408537329	VIKMXEDLPIKOGM-GVARAGBVSA-N	404.264	3.035	30	40	HGEB	
CN(C(=O)c1ccc2noc(-c3ccccc3)c2c1)C1CN(c2nccnc2C#N)C1	1775972951	FVJMWXGDGZUBSV-UHFFFAOYSA-N	410.437	3.117	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccccc1F	4454177	NJFQXSBWEXDVBI-WILYLXEWSA-N	415.461	3.390	30	40	HGEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1O	1276166	LEVJZJCIDPOEAA-DHRITJCHSA-N	414.469	3.427	30	40	HGEB	
CNC(=S)N/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O	3240055	RBVIRWLDSSHCLZ-FSJBWODESA-N	403.467	3.074	30	40	HGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)N(CCC#N)c2ccccc2)c1C	5326405	AHFHBGCMCOTZGF-MRXNPFEDSA-N	411.458	3.300	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F	19582248	XHNRPNXLHMQWCR-LJQANCHMSA-N	400.425	3.495	30	40	HGEB	
C=CCN(C(=O)CSc1n[nH]c(=O)n1CCC)c1nc(-c2ccccc2)cs1	9634544	NFJZRMNVVXNYKW-UHFFFAOYSA-N	415.544	3.416	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	32508475	DTMJXTQKKWJNNM-CQOSDQHZSA-N	423.604	3.243	30	40	HGEB	
N#Cc1ccccc1OCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	14910120	JCANZCUJOWUAEF-UHFFFAOYSA-N	424.810	3.353	30	40	HGEB	
CCOC(=O)CSc1nc(SCC(=O)OCC)c(C#N)c(-c2ccccc2)n1	2051011	OLQATCDQYPXYTA-UHFFFAOYSA-N	417.512	3.326	30	40	HGEB	
CCOc1c(O)ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]	2773336	LERBMOSYKSDDMY-QGZVFWFLSA-N	413.455	3.218	30	40	HGEB	
CCCCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccc(C)cc3c(=O)n12	3187049	PRVHPWCENZMUTJ-UHFFFAOYSA-N	402.458	3.257	30	40	HGEB	
N#Cc1ccc(COC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	3224207	OHNBFGYYYWCJKX-UHFFFAOYSA-N	412.511	3.409	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@@H]3CC)nnc12	4500340	SVXVWULIZZQJSI-HNNXBMFYSA-N	411.531	3.113	30	40	HGEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1	4600560	IQPRYPQVZGUFGR-FQIOEHTJSA-N	414.462	3.175	30	40	HGEB	
CCOc1ccc(NC(=O)c2c(N/N=C/c3ccc(OC)cc3)nc(=O)[nH]c2C)cc1	5833283	KLLQFGBAWQPCIL-YDZHTSKRSA-N	421.457	3.184	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccncc1	6787066	FHOJGSURKNCZMG-YDJIHCHBSA-N	405.454	3.201	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	6812682	KOIXPGCSJZUQFM-JBCNATCCSA-N	420.465	3.425	30	40	HGEB	
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C	7981753	DHVCOBPENYDESE-NELJVSICSA-N	412.465	3.239	30	40	HGEB	
COC(=O)c1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1	9042032	BOKALAGRRWFDLC-UHFFFAOYSA-N	420.450	3.238	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	32506690	YDQMCSPEDPSNQI-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102804567	XZRASKOXVGHHDN-GHNGSUTGSA-N	410.382	3.220	30	40	HGEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(OC)c(OC)c1	224798893	PGAGEPJWBANPEJ-UHFFFAOYSA-N	405.472	3.262	30	40	HGEB	
C=CCOc1cc(CS(=O)(=O)c2ccc(C)cc2)c([N+](=O)[O-])cc1C(=O)OC	3199845	IFZAIVZNVYHBJT-UHFFFAOYSA-N	405.428	3.229	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccccc4)c(-c4ccccc4)cn23)n(C)c1=O	4304034	UKRJRBGZOCFSRL-UHFFFAOYSA-N	411.465	3.382	30	40	HGEB	
COc1ccc(-n2nc3c(N)c(C#N)c(-c4ccccc4)cc3c(C(=O)O)c2=O)cc1	5514045	IEPXUFHAFANTEE-UHFFFAOYSA-N	412.405	3.213	30	40	HGEB	
Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)OCC(=O)N(C)CCC#N	5875440	XUSSPJFAQPXRGV-MDZDMXLPSA-N	414.893	3.130	30	40	HGEB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2	22785930	OYORAXCOEWWKBH-SVOOZFBESA-N	413.606	3.426	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC(O)(c4ccc(Cl)cc4)CC3)cc2C1=O	32089192	LEAFJSXIYICDFO-UHFFFAOYSA-N	424.884	3.246	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634201	PZDKCAHNXFLFFO-DXNFXHBHSA-N	400.953	3.378	30	40	HGEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCCc2ccc(Cl)cc2Cl)cc1	58014351	PDEMNTDARJSHFQ-UHFFFAOYSA-N	411.310	3.139	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	100175708	QKTIJZULWBDZDZ-HRLZAUDASA-N	404.422	3.264	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(N(CC)CC)cc2)cc1)S(C)(=O)=O	224221485	CLDRJZQMHXDHEV-UHFFFAOYSA-N	415.559	3.415	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1	224333922	ALZFJSJEAXMVPE-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1	225644050	CDPNNEAPGCJZSD-FGTMMUONSA-N	404.285	3.406	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3Br)C2=O)cc1	408532618	IOVNPJBCFJBLQX-CYBMUJFWSA-N	400.232	3.359	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1Cl	409202280	QNOAQUZVYZQAAA-WJDWOHSUSA-N	406.891	3.257	30	40	HGEB	
Cc1c(C(=O)N2CCOCC2)sc(NC(=O)COc2ccc(Cl)cc2)c1C#N	871330	OXWMURXWJYTRLQ-UHFFFAOYSA-N	419.890	3.072	30	40	HGEB	
C=CCN(CC=C)C(=O)CN1C(=O)NC(c2ccc(C)cc2)(c2ccc(C)cc2)C1=O	2628076	IMGDGKPCNOSWLD-UHFFFAOYSA-N	417.509	3.299	30	40	HGEB	
O=S(=O)(N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1)c1ccccc1	3178675	WUYGGPZAZLALNW-IPWDHYFOSA-N	423.538	3.414	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1	5800789	QIWAJCILGPJBOP-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
N#CCOc1c(C(=O)NCc2ccccc2Cl)nnn1Cc1ccccc1Cl	8773569	OXRMAMLIEFJOJF-UHFFFAOYSA-N	416.268	3.466	30	40	HGEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(O)cc4)CC3=O)n2)cc1OC	13549998	DFCVNYUNWIHWFM-UHFFFAOYSA-N	409.467	3.250	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OC)cc2)cc1	19928143	STQYUKJXWMPITA-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)cc1	20042720	RDMPEOVGOXSFSF-GOSISDBHSA-N	422.890	3.071	30	40	HGEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2cccc(C(=O)N3CCCCC3)c2)C1=O	54900104	ZZXUSKZSBILADD-XMMPIXPASA-N	416.481	3.152	30	40	HGEB	
C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@H](C)C3)c2)cc1Cl	95445312	AYNZMBUXLFJFJE-IYBDPMFKSA-N	418.925	3.349	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	409130824	UZFAZWREQQCQHV-GZTJUZNOSA-N	409.398	3.261	30	40	HGEB	
COc1ccc(/N=C(\O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1	4904305	SJRFITOCEVPAJN-ZDUSSCGKSA-N	410.517	3.454	30	40	HGEB	
COc1ccc(CNC(=O)CSc2nc3ccccc3n2CCC#N)cc1OC	7735200	QNQWRLAGLFWAJI-UHFFFAOYSA-N	410.499	3.376	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1	102935252	CWVNIWKQCCELTN-JXQDGVRSSA-N	409.438	3.002	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC	721501	NJINIZOEWLOVDD-UYAOXDASSA-N	405.491	3.395	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	20029005	OQOZRMVFEHAYCX-OYYNGEPBSA-N	415.461	3.392	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3-c3ccccc3)c2C#N)C1	1895124	NJVFXYQPLJPKGY-GFCCVEGCSA-N	410.528	3.451	30	40	HGEB	
COc1cccc(/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)c1O	4353961	SQHQWRBFFMTAAF-CIAFOILYSA-N	412.471	3.359	30	40	HGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1	4690350	INYBUPDGVUZIDH-GOTYSUTNSA-N	415.490	3.492	30	40	HGEB	
O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NC[C@H]1CCCO1	409136801	VPAAXCYBAOUOJZ-QGZVFWFLSA-N	414.461	3.399	30	40	HGEB	
C=CCn1c(C)c(C)n2c3c(=O)n(Cc4cccc5ccccc45)c(=O)n(C)c3nc12	4912432	GKYLZXFSDSNGKS-UHFFFAOYSA-N	413.481	3.154	30	40	HGEB	
COc1cccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)c1	7795534	SVJPPCPYHQVCTB-UHFFFAOYSA-N	401.488	3.198	30	40	HGEB	
N#C[C@H](C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1	70036908	SHPLDULGLSJJSB-MWLCHTKSSA-N	402.419	3.316	30	40	HGEB	
CNc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1	9882725	JRKZMHIJFWMBRE-UHFFFAOYSA-N	402.505	3.242	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O	409297622	UIWHJDMIPBOABO-UHFFFAOYSA-N	417.219	3.217	30	40	HGEB	
C=CCS(=O)(=O)N1CCC(c2cc3nc(CC)cc(C(F)(F)F)n3n2)CC1	12160440	VRTGDHFPGMWLQE-UHFFFAOYSA-N	402.442	3.006	30	40	HGEB	
C=CCNC(=O)c1cn(Cc2ccc(F)cc2)cc2c(=O)n(-c3ccccc3)nc1-2	16890293	HTBMAIYMZCVQLS-UHFFFAOYSA-N	402.429	3.242	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3)[nH]c(=O)c2C#N)cc1	2639074	RYZJYKNMRJTJSJ-UHFFFAOYSA-N	406.467	3.356	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc(Br)c1	102877615	NMMTVVGUWRRAEY-DPEHCCBOSA-N	406.232	3.110	30	40	HGEB	
COC(=O)c1cc(/C=C\C(=O)Cc2ccccc2)cn1S(=O)(=O)c1ccccc1	8665701	SWLHUGMLBFRACF-SEYXRHQNSA-N	409.463	3.337	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310607	KKZWFEOEJJNDSV-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCCCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	13775592	MSKOLYZIXYBVKO-UHFFFAOYSA-N	419.547	3.077	30	40	HGEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	4681860	QGBWPHMAXAWRBK-VFOOBRQFSA-N	401.419	3.145	30	40	HGEB	
C=C(C)COCCNC(=O)N1CCOC[C@H]1c1c(C)nn(Cc2ccccc2)c1C	508277294	FNHGVSOGBXXAII-NRFANRHFSA-N	412.534	3.224	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)c1cc(C)n(C)c1C	32777080	WUWILZBRMCQVBU-UHFFFAOYSA-N	401.580	3.423	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565172	ILBNOBQXJLXHJP-POCHDABASA-N	423.469	3.172	30	40	HGEB	
N#Cc1cccc(NC(=O)CSc2nc3ncccc3c(=O)n2-c2ccccc2)c1	32876527	MZOPAEOFWRFSAR-UHFFFAOYSA-N	413.462	3.383	30	40	HGEB	
CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CNC[C@H]2c1ccc(C#N)cc1	34661368	XEANMEGOYUBDBY-FXAWDEMLSA-N	415.280	3.389	30	40	HGEB	
CSc1ncc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1	585294062	NHBASBOWEYNXGU-INIZCTEOSA-N	409.544	4.002	30	40	HGEB	
CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3cnc(Cl)cc23)OC1(C)C	953002004	YCKZXBHRGBKSBB-UHFFFAOYSA-N	418.711	3.226	30	40	HGEB	
O=C(NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1)c1cscn1	13265616	VPZHFYKLWWPCQJ-UHFFFAOYSA-N	408.527	3.259	30	40	HGEB	
CCCC[C@]1(C(=O)C[n+]2cc(Br)cc(Br)c2)CCC(=O)O1	1809883	PJCBYLZCZMADEJ-OAHLLOKOSA-N	420.121	3.334	30	40	HGEB	
CCOC(=O)[C@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050145	KMXVYEJOZYWJKY-INIZCTEOSA-N	403.426	3.258	30	40	HGEB	
C=CCn1c(SCc2nc(N)nc(N3CCCCC3)n2)nnc1-c1cccs1	2192596	BCQAMSBVDJEYDZ-UHFFFAOYSA-N	414.564	3.242	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)Cn1cnc2ccc(Br)cc2c1=O	12920879	RMIFTGNPSUDICZ-UHFFFAOYSA-N	417.650	3.323	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC	13123483	HFIUIKOQFRUREE-CQSZACIVSA-N	424.379	3.345	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1ccc(Br)cc1	20113239	YJGCWHSTNPAAEH-MRXNPFEDSA-N	410.264	3.379	30	40	HGEB	biogenic
C=CCn1c(-c2ccoc2C)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S	24976160	DZWAGPFFMZFVOJ-UHFFFAOYSA-N	421.530	3.215	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c(S(=O)(=O)N2CCCCCC2)c1	59523119	FXLLQAYQVNPRSE-XSFVSMFZSA-N	418.475	3.311	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	101308518	WDQRXGVJHDSWRA-LFCDXNAJSA-N	420.478	3.353	30	40	HGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)ccc1O	102330240	WNKCIWMDOKAAEA-GOSISDBHSA-N	422.485	3.039	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409073251	GLFRKOQQCGJYMH-AWQFTUOYSA-N	408.798	3.040	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315946	PYRMGAMDBUDISL-INGRWJPNSA-N	407.344	3.251	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccccn3c2=O)SC1=S	5055158	JBDNOZMOZPYKLW-UVTDQMKNSA-N	400.529	3.150	30	40	HGEB	
C/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNS(=O)(=O)c1ccc(C)cc1	409364093	VSKNAVXSLWYUKU-VQHVLOKHSA-N	422.322	3.084	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1	5565259	XAIBWOJDXKMOIB-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)CCC3)C1=O	6849264	WZGLWWRVLQXTAH-QHCPKHFHSA-N	423.538	3.219	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)cc1	220108096	BHXVHDFOEYNIJD-UHFFFAOYSA-N	418.515	3.443	30	40	HGEB	
CN(C)c1ncc(CN2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1	585294492	GWFXUVNHWBNZLK-QGZVFWFLSA-N	406.519	3.346	30	40	HGEB	
Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)c1	21523620	VYXUGASAHGNXNL-UHFFFAOYSA-N	408.458	3.438	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	5444308	MYFNAKMYUYUALB-YDJIHCHBSA-N	423.469	3.358	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)s1	2806185	VYDRJZSBHAVLJT-VDYXNGCNSA-N	403.500	3.233	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1	6754840	WVFMDARQORFLRP-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	6785223	GMWCZHVAUPFUNF-GOBJLOIFSA-N	423.469	3.358	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OCCC)cc2)S(C)(=O)=O)c1	22399340	FAQPKTSEVFFFJY-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
CCn1nc(C)c2c(C(=O)Nc3c(C#N)cnn3-c3ccc(OC)cc3)cc(C)nc21	36616389	SNHVRJMLZSZXIY-UHFFFAOYSA-N	415.457	3.386	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)o1	100231698	YRFQQLVZCFAHQD-GLASBUBFSA-N	402.406	3.032	30	40	HGEB	
CCOc1c(Br)cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC	959406	QVDKZOCPXPNCQB-HNNXBMFYSA-N	407.268	3.326	30	40	HGEB	
CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1	5373532	LRDPZRTVLLTMLI-UHFFFAOYSA-N	401.469	3.286	30	40	HGEB	
C=CCNC(SCc1ccc(Cl)c(Cl)c1)=C1C(=O)N(C)C(=O)N(C)C1=O	6056729	ZZTHDOKKHDFKTC-UHFFFAOYSA-N	414.314	3.264	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cc1	8073444	GOIIEWXLAJWZDU-UHFFFAOYSA-N	402.516	3.466	30	40	HGEB	
CCC[C@@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	12391598	UMEARLHRZVIJDS-MEBBXXQBSA-N	420.121	3.190	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccncc2)c1	12522580	GKPHQQXWHZCRIC-UHFFFAOYSA-N	407.495	3.393	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(O)cc1	24192958	ORNRTPBXCLXZIK-HXUWFJFHSA-N	406.438	3.278	30	40	HGEB	
O=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21	33684535	FXLNDTHFEDSOJP-YUXAGFNASA-N	404.445	3.414	30	40	HGEB	
N#Cc1cccc(NC(=O)CO/N=C(/N)c2ccc(OCc3ccccc3)cc2)c1	48342318	XFRTVEFWDZFKEJ-UHFFFAOYSA-N	400.438	3.413	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104175648	VNXBVZKXKABVLA-WOOAAIBNSA-N	423.494	3.465	30	40	HGEB	
Cc1ccc(C(=O)N2CCCC[C@@H]2Cc2ccccc2)cc1S(=O)(=O)NCC#N	553165884	CUIITXQUCVQPPK-HXUWFJFHSA-N	411.527	3.034	30	40	HGEB	
O=C(C[n+]1ccccc1Br)c1ccc(I)cc1	1595139	LNJVLZVCDNLKDP-UHFFFAOYSA-N	403.037	3.224	30	40	HGEB	
CC(=O)c1cccc(NC(=O)/C(=N/NC(C)(C)C)c2c(O)c3ccccc3oc2=O)c1	104295076	UMAVUYVYSYTOBX-NCELDCMTSA-N	421.453	3.432	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)o2)cc1OC	18200732	JTWMOTAASSJYKN-XCLFUZPHSA-N	421.457	3.195	30	40	HGEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)COc2ccc3c(c2)CCC3)cc1	9449913	JWURGVSDOUYSKX-UHFFFAOYSA-N	422.481	3.443	30	40	HGEB	
O=C1CSC(=S)N1/N=C\c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	409332160	QFKWOWZGQOFGFP-IUXPMGMMSA-N	418.412	3.490	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	409371197	DULFELVBNJOTOR-VXLYETTFSA-N	419.419	3.122	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1	409408245	XAZRBLWMGFZZSX-KLDKWKSESA-N	416.433	3.135	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Br)cc2)C1=O	408534426	LYEYIHDHWPEXEU-AWEZNQCLSA-N	400.232	3.359	30	40	HGEB	
C#CCOc1ccccc1CN1CCC[C@@H](c2cc(=O)[nH]c(-c3ccncc3)n2)C1	72393021	SSXSUNRYRJNFRF-LJQANCHMSA-N	400.482	3.224	30	40	HGEB	
COc1cccc2c1[C@@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	3847071	NZINRPXRNRXHCI-KCWPFWIISA-N	410.436	3.078	30	40	HGEB	
CCOP(=O)(C[C@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N)OCC	36556676	QRIHTVYKCGPMRX-MJSCVDMRSA-N	406.379	3.089	30	40	HGEB	
COc1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl	100257123	IPAHKONPBMELQU-JTQLQIEISA-N	406.866	3.075	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N/c1cccc(F)c1	100263426	NLIYBXDOWDRGDX-GYKMOOBXSA-N	401.419	3.114	30	40	HGEB	
COC(=O)c1ccc(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)o2)cc1	6879046	DLLBTWAGEHAIDF-UHFFFAOYSA-N	424.438	3.038	30	40	HGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cc(Cl)cc1Cl	12139600	SFWBJUXYXKHXJW-PDFAESPNSA-N	413.735	3.268	30	40	HGEB	
CC(C)(O)C#Cc1ccc(CN2CCC(c3noc(-c4cnccn4)n3)CC2)cc1	12219806	SDXHDRZPWUOZID-UHFFFAOYSA-N	403.486	3.029	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(C)CC3)o2)cc1	12421037	HHJWGGJHIKNGSG-UHFFFAOYSA-N	402.520	3.480	30	40	HGEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(C[C@H](c3cccs3)CC2=O)Nc2ncnn21	18196340	WGFNJWQEANEFPZ-FKIZINRSSA-N	422.466	3.219	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1	32900434	XRVFNFWVPXNMBF-AWEZNQCLSA-N	409.920	3.259	30	40	HGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1	102744225	WLFPRBOEGYNOSJ-GHNGSUTGSA-N	418.877	3.315	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	102895503	NPWSXEHNMRQWQQ-NHFXJNLRSA-N	409.438	3.025	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1O	105410435	UXMGCSHRUMMJGB-SVSZDKMXSA-N	419.275	3.085	30	40	HGEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118914529	GHPORMLBYXHFAV-LCEAIKCUSA-N	416.514	3.240	30	40	HGEB	
O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1O	1310797	NFEOIQXNGDXRIF-YDZHTSKRSA-N	416.393	3.472	30	40	HGEB	
O=S(=O)(N/N=C/c1ccccc1OC(F)F)c1ccc(Br)cc1	3225870	PZNRWKJEAFHOBC-GIJQJNRQSA-N	405.220	3.363	30	40	HGEB	
FC(F)(F)c1nn(CN2CCCCC2)c(=S)n1/N=C\c1ccc2c(c1)OCO2	4293640	JNSSHHXGOCWVHX-NKVSQWTQSA-N	413.425	3.487	30	40	HGEB	
CCSc1nnc(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)s1	5450322	JBZVNXYXEKVLCE-UHFFFAOYSA-N	408.530	3.234	30	40	HGEB	
Cc1cc(C)c(C#N)c(S[C@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1	5641982	SOGXQHWLJFYMJY-MRXNPFEDSA-N	421.526	3.487	30	40	HGEB	
C=CCn1cc[n+](-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1	13809836	MVCOJEQPSZGYAE-UHFFFAOYSA-N	406.491	3.003	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)c(O)c2)cc1	16956780	KTBUYWBJQCGESZ-NYHFZMIOSA-N	418.453	3.417	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1	20176525	UFSIXBAFNSJQEQ-OAQYLSRUSA-N	403.482	3.275	30	40	HGEB	
N#Cc1ccc(CN2CCN(CC(=O)N(Cc3ccccc3F)C3CC3)CC2)cc1	22808130	ILSNRINYLUAGQV-UHFFFAOYSA-N	406.505	3.006	30	40	HGEB	
CCOc1ccc(-n2c(=O)/c(=C/c3ccco3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1	33688995	QTBATIUHFOZFAE-VXDZIFLWSA-N	422.506	3.009	30	40	HGEB	
C[C@@H](C/C(O)=N/S(=O)(=O)Cc1cccc2cccnc12)NC(=O)C1CCCC1	89894544	LNCNNQHJGZJEBM-AWEZNQCLSA-N	403.504	3.106	30	40	HGEB	
C=CCOc1c(Br)cc(CNc2cccc(C(=O)NC)n2)cc1OC	95945586	WBKPVKGQYMROHR-UHFFFAOYSA-N	406.280	3.389	30	40	HGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102895163	GLPWKHQPQYMTMH-WOOAAIBNSA-N	415.511	3.302	30	40	HGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(F)cc3)n2)o1	223690045	ISJHWFLCOCTTFH-UHFFFAOYSA-N	414.418	3.320	30	40	HGEB	
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408789910	SNWFVFYHGRJQCA-OAQYLSRUSA-N	415.445	3.449	30	40	HGEB	
CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409366381	QVQAXQYLFVBRBJ-OAHLLOKOSA-N	418.453	3.372	30	40	HGEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCCCC4)cs3)n2)C1	585293708	KQXPYZCPZHASOV-HNNXBMFYSA-N	411.535	3.006	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1	2330025	CRSUXYCHOBWEKA-HXUWFJFHSA-N	422.510	3.122	30	40	HGEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3c[nH]c4ccccc34)NC2=O)cc1	16713067	MOIKUTJJIZOREW-BYWZACNXSA-N	405.483	3.427	30	40	HGEB	
COc1ccc(-c2ccc(/C=C3/SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1	19893031	LFCXGCRJLFPHJD-HMMYKYKNSA-N	422.510	3.457	30	40	HGEB	
CCn1c(SCCCC#N)nnc1-c1cccc(S(=O)(=O)N2CCCC2)c1	40159375	XWIUPCKMYDZBKA-UHFFFAOYSA-N	405.549	3.145	30	40	HGEB	
CC(=O)N1CCCc2ccc(S(=O)(=O)N(CCC#N)c3ccccc3F)cc21	89930560	BASYELZJQITIFG-UHFFFAOYSA-N	401.463	3.234	30	40	HGEB	
CCOc1ccc(N2CCN(C(=O)CCCOc3ccc(C#N)cc3OC)CC2)cc1	89991127	GYJYIDHYYQFAGE-UHFFFAOYSA-N	423.513	3.473	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	101313764	NSCYQMJMULWTQX-WYTBLWCZSA-N	424.906	3.394	30	40	HGEB	
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2ccc(N3CCCC3=O)cc2)C1=O	102949200	NWRFFQIGZUVNOL-QFIPXVFZSA-N	414.506	3.129	30	40	HGEB	
C=CCOc1ccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)cc1	222593320	KVCCIOUUCVCCMF-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1	409204456	HRMMGDXIPTUECF-GIJQJNRQSA-N	421.434	3.004	30	40	HGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102525037	FFVCHWSYPFFTMT-CGZQDKKZSA-N	412.511	3.415	30	40	HGEB	
Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cnn(C)c2C)s1	2732489	IAQNAYBYXCZHIJ-ZDUSSCGKSA-N	408.409	3.404	30	40	HGEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47348281	KWWOZDVBQOEBHT-FQEVSTJZSA-N	401.369	3.006	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	20445196	JPRNHRXTSSLUMC-XSAFGROZSA-N	414.980	3.373	30	40	HGEB	
COCCCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	100975621	ZMNWNKXRVCCFFH-NHKNDPDJSA-N	404.513	3.085	30	40	HGEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2246016	ILMOUSXMJXVJFN-RWPZCVJISA-N	421.464	3.374	30	40	HGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)S(=O)(=O)c1ccccc1	6764282	BRNADAHVGNVCOC-UHFFFAOYSA-N	415.471	3.131	30	40	HGEB	
N#Cc1ccc(C(=O)N2CCC(c3nc(-c4ccc5c(c4)OCO5)no3)CC2)cc1	67206032	LJMNSAMOTKOALU-UHFFFAOYSA-N	402.410	3.357	30	40	HGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)C2CC2)CC1	72345336	WLXAKOYIOCVGOY-UHFFFAOYSA-N	404.514	3.007	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OCC(=O)O	19314792	LGSJKHIUGMXQKN-FQEVSTJZSA-N	413.470	3.317	30	40	HGEB	
COC(=O)[C@@H](Cc1c[nH]c2cccc(Br)c12)Nc1nc(C)cc(C#N)n1	553476532	RSIONIHHTCFCIZ-OAHLLOKOSA-N	414.263	3.097	30	40	HGEB	
C=CCn1ncc(CN2CCC[C@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)c1C	19554447	HHAGAWAXBULMQW-HNNXBMFYSA-N	408.955	3.209	30	40	HGEB	
Cn1nc(-c2ccccc2)cc1C(=O)N1CCC[C@H](COc2cc(C#N)ccn2)C1	1775971954	ZYHOGEMLRQDOAU-SFHVURJKSA-N	401.470	3.285	30	40	HGEB	
COC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	4996592	JJZOINXDVDKCPP-LTRAUPRXSA-N	415.446	3.202	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102646577	BEOJZHQLNXCYCQ-DLBSFMOSSA-N	414.439	3.257	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300488	PEFMNLLEEWIETR-OOADYSHXSA-N	410.536	3.398	30	40	HGEB	
C=CCn1c(SCc2cc(-c3ccccc3)on2)nnc1[C@H]1CCS(=O)(=O)C1	24712392	MNYNBDSAIRABOT-HNNXBMFYSA-N	416.528	3.314	30	40	HGEB	
CCCC1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	5501807	GFTFUOAJYDNWIY-UHFFFAOYSA-N	424.523	3.374	30	40	HGEB	
CC1=NN(C(=O)COc2ccc(C#N)cc2)[C@](O)(c2ccc(Br)cc2)C1	408564236	WXXMYQOZTBSAEZ-LJQANCHMSA-N	414.259	3.153	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2cccc(F)c2)c(=O)n1Cc1ccccc1C#N	97993951	KCNYHRYNHDYUGP-AVJMSUBASA-N	420.509	3.193	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	97968459	PMZVSYXBDUJEDY-JROKQLJMSA-N	420.943	3.184	30	40	HGEB	
COc1cccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c1OC	20112931	IWSMHYVDECGILP-CMDGGOBGSA-N	411.454	3.325	30	40	HGEB	biogenic
O=C1N[C@@H](c2ccccc2[N+](=O)[O-])C(C(=O)c2ccc(Br)cc2)=C1O	5483296	RBMKVTBHKNUHSS-AWEZNQCLSA-N	403.188	3.223	30	40	HGEB	
C=CCN(CC(=O)N1c2ccccc2C[C@@H]1C)S(=O)(=O)c1ccc(C(C)=O)cc1	7777416	NYYPTSYZKBGIOA-INIZCTEOSA-N	412.511	3.044	30	40	HGEB	
N#Cc1ccc(OCC(=O)Nc2ccccc2S(=O)(=O)C(F)F)c(Cl)c1	11157771	FMKMIFYBTDVDML-UHFFFAOYSA-N	400.790	3.225	30	40	HGEB	
CCC[C@@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	12391600	UMEARLHRZVIJDS-BMIGLBTASA-N	420.121	3.190	30	40	HGEB	
C=CCn1nnnc1NCc1cc(Br)cc(Br)c1OCC	22111269	STGKLFLSKHIJNZ-UHFFFAOYSA-N	417.105	3.395	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1	32900433	XRVFNFWVPXNMBF-CQSZACIVSA-N	409.920	3.259	30	40	HGEB	
CC(C)(C)c1ccc(CN2[C@H]3C=CC(=O)[C@@H]2[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]23)cc1	55236620	BAOFZQRNJJVDHZ-FCJDFRRUSA-N	414.505	3.482	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1	106361251	HUIYRGNJSHCJQD-SQIUZMLKSA-N	416.433	3.264	30	40	HGEB	
CN1C(=O)/C(=N\N=C(\Nc2ccccc2)c2ccccn2)c2cc([N+](=O)[O-])ccc21	4601043	NDDNZLUFIAHBCB-CLCOLTQESA-N	400.398	3.229	30	40	HGEB	
CCCCN1C(=O)[C@](NC(=O)c2cccnc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	5255053	PASJYBVNXNIECN-FQEVSTJZSA-N	423.435	3.398	30	40	HGEB	
C=CCN(C(=O)c1cc(C)on1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1	8071942	XNLHKSWZIOXHDT-UHFFFAOYSA-N	403.485	3.343	30	40	HGEB	
Nc1nc2n(n1)[C@H](c1ccc(C(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	18200600	DPMHHHVATBCLGI-YVEFUNNKSA-N	407.455	3.036	30	40	HGEB	
CC(=O)N1CCc2ccccc2[C@@H]1CNC=C1C(=O)CC(c2ccc(F)cc2)CC1=O	100137629	UOASKNXSXZJXFA-BVHINDKJSA-N	420.484	3.461	30	40	HGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC	100865871	NDFGXBGBNWDOJU-XEXOPBTESA-N	423.560	3.082	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102863894	AEFJHFPRUIWDPB-YDJIHCHBSA-N	423.469	3.277	30	40	HGEB	
COc1cc2c(cc1/C=C1\SC(=NC(=O)c3ccc(Cl)cc3)NC1=O)OCO2	409148906	UHYCDRQLPWLWSN-APSNUPSMSA-N	416.842	3.478	30	40	HGEB	
CS(=O)(=O)Nc1cccc(CC(=O)N[C@@H](C#N)c2cccc(Cl)c2Cl)c1	609414063	CISPNHIWJMJSLV-HNNXBMFYSA-N	412.298	3.288	30	40	HGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cc(Cl)cc1Cl	12139602	SFWBJUXYXKHXJW-MDNFFPEVSA-N	413.735	3.268	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl	17137743	NGTASPXKCBACGA-GOSISDBHSA-N	418.877	3.472	30	40	HGEB	
Cc1nn(CC(C)C)c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	23438451	USSGRTIQWCTNTK-UHFFFAOYSA-N	407.562	3.305	30	40	HGEB	
CCN(CC)c1nc(N)c2c(N)nc3c(c2c1C#N)CC(=O)N3c1ccc(C)cc1	25247279	AEPKEEPPXBNOKL-UHFFFAOYSA-N	401.474	3.041	30	40	HGEB	
C/C(=N/Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(C)c([N+](=O)[O-])c1	40161347	YBCHXOZLOZCATP-QNGOZBTKSA-N	417.491	3.309	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200423	LPJCPSTWBLIBFO-UYZFILPBSA-N	402.406	3.032	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	103990790	OYEDTMIZARQNEE-FEETXENISA-N	423.465	3.087	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408981542	BPZFICLOLQXPND-RGEXLXHISA-N	418.449	3.326	30	40	HGEB	
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)Cc1ccc(F)cn1)CC2	585113185	DWBXDTCTFLDNMX-OAQYLSRUSA-N	407.489	3.327	30	40	HGEB	
C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3	1249186	ZVEBQHNPRUEWAC-CYBMUJFWSA-N	408.545	3.397	30	40	HGEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2248039	UJUOUKUDQJLETF-VULFUBBASA-N	401.474	3.364	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1cccc(C(F)(F)F)c1	5864806	VOMYUUZYSDLCNE-UHFFFAOYSA-N	407.304	3.210	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1cccc(F)c1	13567999	JBNIJRAKDJNNFN-LLSQANQASA-N	415.461	3.392	30	40	HGEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1	20460354	FGTMAIJKLYQFLC-UHFFFAOYSA-N	402.472	3.188	30	40	HGEB	
CCN1C(=O)[C@H]([C@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1	100298659	FFUSQXIHLGOTCL-QBOXDYFISA-N	402.447	3.297	30	40	HGEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(OC)c1	224810877	LYHQZURUONQHRS-UHFFFAOYSA-N	405.472	3.180	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1	242437497	CDPNNEAPGCJZSD-KZNAEPCWSA-N	404.285	3.406	30	40	HGEB	
COC(=O)c1ccc(C(=O)OC)c(NC(C)=C2C(=O)CC(c3ccco3)CC2=O)c1	4741327	ZLYPLVXQDQJGNO-UHFFFAOYSA-N	411.410	3.255	30	40	HGEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1	5370152	GYIDEMIYLSMCMO-JAIQZWGSSA-N	409.419	3.474	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)cc1	13151955	QKTIJZULWBDZDZ-VBFZPPQBSA-N	404.422	3.264	30	40	HGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	14240523	BFOJGIVBJDIUJI-CQSZACIVSA-N	408.483	3.411	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1F	16732941	UHHPIQSJFVSXCZ-FQEVSTJZSA-N	420.444	3.394	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	20029063	DNONYFKEVARLFG-OYYNGEPBSA-N	415.461	3.392	30	40	HGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nc(CC)n[nH]1	22543135	RROJJZXAIMQCNL-UHFFFAOYSA-N	401.355	3.498	30	40	HGEB	
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cc(Cl)ccc3C)C(O)=N2)cc1	22607497	GAYDMEROGAEWGN-MRXNPFEDSA-N	412.881	3.216	30	40	HGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)ccc1O	102799076	FLKMWCAMXPPAFF-WOOAAIBNSA-N	415.442	3.151	30	40	HGEB	
Cc1c(C(=O)O)cccc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409409451	VJKVPBCTHNHUJA-SNHGZMDHSA-N	417.465	3.242	30	40	HGEB	
Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O	102648640	OIMBFIVBZVVJQE-XLNRJJMWSA-N	415.902	3.455	30	40	HGEB	
CC[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)CC	100494965	GCNPLIFLFQONII-OCAPTIKFSA-N	400.310	3.357	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	106701774	XJAIPZYCCOBNCZ-UYRXBGFRSA-N	422.462	3.382	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@@H]2c2ccccc2Cl)cc1	3766516	KQKXVIZVNINZKN-GOSISDBHSA-N	400.862	3.276	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(OC)cc1	9312012	QCXYCSSZYNPRSS-SPLOXXLWSA-N	423.465	3.243	30	40	HGEB	biogenic
C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1	225938803	YBLNJGRHFJGOHI-VLIAUNLRSA-N	418.902	3.452	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516151	QICDEYQSJTUPCK-ZHALLVOQSA-N	407.850	3.492	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	5483898	KQFKJQDLVJZSNF-QGZVFWFLSA-N	402.366	3.168	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1	20028935	ZDIZSMYTGOUCSP-LSKLOWJMSA-N	401.434	3.002	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1	20358150	IKOVHLOQFMOGGQ-OAQYLSRUSA-N	418.497	3.091	30	40	HGEB	
C=CCN1C(=O)[C@@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21	32070011	GDRLDQPOJLIBNY-DEOSSOPVSA-N	414.465	3.350	30	40	HGEB	
COc1ccc(C(=O)Nc2cccc(/C=C/C(=O)[C@@H]3C(=O)C=C(C)OC3=O)c2)cc1	3547006	GJJDSSWWESLACA-VWMRQFFHSA-N	405.406	3.176	30	40	HGEB	
CCCCn1/c(=N/C(=O)c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	5111401	XCGBWDNMHQNQHR-SZXQPVLSSA-N	411.465	3.371	30	40	HGEB	
Cc1cc(Br)ccc1/N=C/[C@H]1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	9323903	VVGNWNSOHBIJME-SLSPDHCBSA-N	418.222	3.498	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1O	13945547	YYWRZQXVUVECKD-UHFFFAOYSA-N	410.455	3.266	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	14132871	PYWKXAXABCBGLQ-XNTDXEJSSA-N	424.840	3.335	30	40	HGEB	
Cn1nc(C(=O)N(Cc2ccc(C#N)cc2)CC(F)(F)F)c2ccccc2c1=O	36397365	REPKTYFDMSODTH-UHFFFAOYSA-N	400.360	3.010	30	40	HGEB	
CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O)C[C@@H]34)[C@@H]2CC(=O)O1	95921034	DIHUILSVOGYVDG-MRAVEKNJSA-N	402.531	3.194	30	40	HGEB	biogenic,in-vitro
COC(=O)c1ccc(/C=C/C(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1	95944952	TVFVWFIMNRXLSR-QPJJXVBHSA-N	416.227	3.463	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305794	XZONMEICYFCFCS-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	101313757	NSCYQMJMULWTQX-MYCJLDDUSA-N	424.906	3.394	30	40	HGEB	
O=C1C(=O)N(CCO)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102613163	YGODQFLQBCBLQE-IBOXJLQUSA-N	420.234	3.002	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)c1	102711605	FGLNVAHGVDVEQX-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102716038	ZKKLYLPCAPQSAP-UGJKGHESSA-N	418.515	3.060	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1	102896625	NFDVMLMZQVMRBK-YDJIHCHBSA-N	410.470	3.329	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O	409133325	SGNOANKJTTXBGP-XNTDXEJSSA-N	410.342	3.374	30	40	HGEB	
COc1cc2c(cc1C=Nn1c(C)nc3ccc(Br)cc3c1=O)OCO2	409279011	HLCQWKXXFVWQRO-UHFFFAOYSA-N	416.231	3.087	30	40	HGEB	
CCOc1cc(Br)c(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354244	AVTSRVAOEVSCAF-UHFFFAOYSA-N	418.247	3.154	30	40	HGEB	
O=C(O)c1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)cc1	409408583	YONCXKYYMBWSRE-JYAXBFRTSA-N	416.433	3.105	30	40	HGEB	
C=CCSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1	2053419	FLJJKTXUZZZTRN-UHFFFAOYSA-N	418.522	3.271	30	40	HGEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(C)cc2)C1=O	3335437	NDSCZZUJIURSGO-QHCPKHFHSA-N	404.470	3.099	30	40	HGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21	4554121	AEYSIVHGIAISOF-OVKVCFKUSA-N	402.244	3.435	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5249626	ZUGKMSCLLJQKQB-WWTZIWLLSA-N	407.344	3.395	30	40	HGEB	
Cn1c(=O)c(/C(=N/c2ccccc2C(C)(C)C)c2nn[nH]n2)c(O)c2ccccc21	8830203	XTQNBYRLHKTGPL-NKFKGCMQSA-N	402.458	3.224	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OC	12185918	WAEKELXYSBBWLA-SFHVURJKSA-N	405.502	3.020	30	40	HGEB	
C[C@H]1Cc2cc(C3=NN/C(=N\c4ccccc4)SC3)ccc2N1S(C)(=O)=O	12555065	SKQNFPSHJPRRJW-ZDUSSCGKSA-N	400.529	3.125	30	40	HGEB	
CC/N=C1\S[C@H](C(=O)Nc2ccccc2)CC(=O)N1Cc1ccc2c(c1)OCO2	18084114	HWVYUEYIIZYVRP-ZREAOVPFSA-N	411.483	3.264	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)N=C1c1ccccc1	20677027	DPCWBWBYKOCBJK-HXUWFJFHSA-N	417.387	3.159	30	40	HGEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCOc2cccc(Cl)c2)CC1	25856315	SYBDWZAKULZGLW-UHFFFAOYSA-N	400.866	3.195	30	40	HGEB	
COc1ccc(CN(C)[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC	26472814	YNCUUUNRESRMPN-MRXNPFEDSA-N	403.523	3.218	30	40	HGEB	
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)cc2)cc1OC	29126749	KWLVWJPJKJMCSH-JOCHJYFZSA-N	411.885	3.410	30	40	HGEB	biogenic,in-vitro
C[C@@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	95389946	DVDIFAZTMVADHG-NXEZZACHSA-N	412.327	3.130	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1	102643934	ULNZTMCNQLXCLG-UDOZCRMJSA-N	411.429	3.435	30	40	HGEB	
CC(C)OC(=O)c1c(NC(=O)C[n+]2ccc(N(C)C)cc2)sc2c1CC[C@@H](C)C2	3451923	DMXULHMGLNKYGE-OAHLLOKOSA-O	416.567	3.430	30	40	HGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC(C)(C)C)c1ccccc1	5000509	LSCZJKIOKGMEAP-IBGZPJMESA-N	413.543	3.149	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	5196525	ZRCJIBBFNRIWHA-FHVLEXDMSA-N	406.451	3.107	30	40	HGEB	
N#Cc1c(=O)n(-c2ccc(Cl)cc2)nc2c(=O)n(N)c(-c3ccccc3Cl)cc12	18996144	KUULMSWEJXCTSE-UHFFFAOYSA-N	424.247	3.107	30	40	HGEB	
Cc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	19855764	JRLNGBDLHICNDF-HZHRSRAPSA-N	423.494	3.325	30	40	HGEB	
CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccc(C#N)cc1	24461186	AOAXETNDCXZKFI-UHFFFAOYSA-N	420.903	3.081	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	33936406	VQQHHTRRVYLITH-ONUMYQOESA-N	401.434	3.002	30	40	HGEB	
CN1CC(C#N)(C#N)[C@]2(C(=O)c3cccc4cccc2c34)[C@]12C(=O)Nc1ccccc12	85425687	BCBDQVDEKGEUGP-DQEYMECFSA-N	404.429	3.100	30	40	HGEB	
C=CCN(c1ccc(C(=O)n2cc(C(=O)OC)c3ccccc32)cc1)S(C)(=O)=O	222593112	HKDKGECDFNSEPJ-UHFFFAOYSA-N	412.467	3.068	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3C(F)(F)F)C2=O)c1	408534862	MSIMQWUEWPIORU-CYBMUJFWSA-N	405.332	3.316	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408566157	NGBWEHTYFCFAIB-ZKYUUJBMSA-N	413.861	3.427	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(O[C@@H](C)CC)c(Br)c2)C(=O)NC1=S	408903489	YOSYIUNMRWXWFU-GJSJWPQCSA-N	423.332	3.439	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OCC	409183262	TVQCEIIOBHJALB-HXFZMEOISA-N	412.873	3.282	30	40	HGEB	
N#Cc1ccc(NC(=O)COC(=O)C[C@H]2Sc3ccccc3NC2=O)cc1Cl	3333250	DJVDDQWEWBIMAT-MRXNPFEDSA-N	415.858	3.196	30	40	HGEB	
C[C@@]12C(=O)N(/N=C/c3ccccc3Cl)CC(=O)N1CCc1c2[nH]c2ccccc12	4045305	ORROHYQPZAPXGH-XUHCNCODSA-N	406.873	3.298	30	40	HGEB	biogenic
CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCC(C(=O)OCC)CC1	5524419	PLVMFFQWRPMNEI-LFVJCYFKSA-N	415.412	3.269	30	40	HGEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	14133215	SEZQZBHWCDQMKW-UHFFFAOYSA-N	424.482	3.472	30	40	HGEB	
N#Cc1c(NC(=O)CCN2CCN(c3ccccn3)CC2)sc2c1CCCCC2	23805667	TVDJHRSPYJRFBX-UHFFFAOYSA-N	409.559	3.434	30	40	HGEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)CC1	28182431	LYUCJLQDQUXVMJ-XKZIYDEJSA-N	403.482	3.248	30	40	HGEB	
COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1Cl	49006177	DELIFIFXEGDYFF-UHFFFAOYSA-N	412.808	3.222	30	40	HGEB	
CC(=O)O[C@]1(C(C)=O)CC[C@]2(C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@]3(F)[C@@H](O)C[C@]12C	263599615	JCWIEVFTUMBMCU-NQNIXMJNSA-N	406.494	3.472	30	40	HGEB	
Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(N(C)C)cc2)c(C#N)c1=O	409195752	QEKJPFSCECAVLI-RAXLEYEMSA-N	400.438	3.347	30	40	HGEB	
Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4cc(C#N)ccn4)CC3)n2)s1	1888897737	WUZJOKBFEDGHGC-UHFFFAOYSA-N	406.515	3.167	30	40	HGEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1cc(C)on1	2663600	WMSRSDGPDVXQTD-UHFFFAOYSA-N	403.439	3.209	30	40	HGEB	
O=C(OCC#CCS(=O)(=O)c1ccc2ccccc2c1)c1ccc([N+](=O)[O-])cc1	5605138	FZQXJUXZFRGDPM-UHFFFAOYSA-N	409.419	3.382	30	40	HGEB	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C1CCCCC1)c1ccc(Cl)cc1	5725191	LGCCPMGIJFXDLX-MSXFZWOLSA-N	414.897	3.418	30	40	HGEB	
CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1	14398446	ZBZDTHSWRKIZPF-WKZBPUGBSA-N	411.458	3.034	30	40	HGEB	
C[C@H]1CCCC[C@@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	15396054	CRGBQEFEJRYLLU-UWJYYQICSA-N	411.527	3.448	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccn1	20219280	VKHXEFPXGXHSIS-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
N#Cc1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)c([N+](=O)[O-])c1	25571936	WQANSYBPGXQZFS-UHFFFAOYSA-N	404.348	3.448	30	40	HGEB	
C=CCSc1ccccc1C(=O)N1CCc2cc(S(=O)(=O)N(C)C)ccc21	219810449	NORAXMSOVWLNIB-UHFFFAOYSA-N	402.541	3.418	30	40	HGEB	
Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCN(C)C3)nc2c1CCCC2	408582993	QMRBTTAIQGPYKL-UHFFFAOYSA-N	413.572	3.316	30	40	HGEB	
O=S(=O)(c1ccc(O)c(/N=C/c2c(O)ccc3ccccc23)c1)N1CCOCC1	4964349	OMFOZAMUUZVTHV-HYARGMPZSA-N	412.467	3.023	30	40	HGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)n1	6880274	OLELUNDAVVUVGM-SJORKVTESA-N	400.456	3.043	30	40	HGEB	
O=[N+]([O-])[C@@H](/C=N/OCc1ccccc1Br)S(=O)(=O)c1ccccc1	8857071	HFNVKQZRAVYGCH-ZXMBATIKSA-N	413.249	3.028	30	40	HGEB	
COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	8992599	IAKGCHSXGYQFML-FMQZQXMHSA-N	402.786	3.375	30	40	HGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)c3ccc4c(c3)OCCO4)CCCCC2)cn1	12144114	LZUHPIVQTIRJFJ-UHFFFAOYSA-N	419.481	3.296	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3o2)CC1	12976350	VUEHNCLJJDSTMK-UHFFFAOYSA-N	404.470	3.343	30	40	HGEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1	13424071	ZLZVHEXREAPOTQ-JHGXHUTESA-N	411.483	3.453	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccncc1	20150193	RJOPWMPASVGPHK-QGZVFWFLSA-N	414.531	3.075	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1	20171624	YYFVWUCDZREARK-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)N=C1c1ccccc1	20650766	MMKSUASDGYZYHN-HXUWFJFHSA-N	417.387	3.159	30	40	HGEB	
COCCOc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)cn1	35425393	CKQPUKAVDNOZJX-IBGZPJMESA-N	405.458	3.366	30	40	HGEB	biogenic,in-vitro
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccccc2F)c(=O)n1Cc1ccccc1C#N	97993948	OZHSZNJUJUZFNW-AVJMSUBASA-N	420.509	3.193	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C34CC4)o2)cc1	100545051	ODGQDBFPPXURQH-WEIAHNFWSA-N	402.406	3.176	30	40	HGEB	
CCCCCCCCCCS(=O)(=O)N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	100945897	NYBNPIJONBCPPR-UHFFFAOYSA-N	410.496	3.311	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102804565	XZRASKOXVGHHDN-SELCWUDQSA-N	410.382	3.220	30	40	HGEB	
C[C@@H](CNC(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)c1ccncc1	610526274	LVZTZCVSIHERBG-HNNXBMFYSA-N	405.458	3.338	30	40	HGEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21	2488456	RCFINWHFSOEMPO-LJQANCHMSA-N	402.219	3.029	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(N3CCCCC3)cc2)cc1	3284965	QHCMYYJIRQYZGY-UHFFFAOYSA-N	420.469	3.325	30	40	HGEB	
C=CCN(CC(=O)NCc1ccc(OC)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	3403714	LHYWFHXTHMMCSF-UHFFFAOYSA-N	416.543	3.114	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccs1	4944983	WVHFMKBXCJUVHB-PZDGAKPMSA-N	403.500	3.314	30	40	HGEB	
N#Cc1ccsc1NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1	5298933	QJCRAYYLVSCKJS-SNVBAGLBSA-N	401.922	3.126	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	8905088	SVSZRGSROVWWPL-MRJHHRETSA-N	424.472	3.374	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	13127738	PVOKUPQJDQQILK-LJQANCHMSA-N	412.511	3.453	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	13423894	HIISQNGURCZBMM-RHNCAKJLSA-N	401.419	3.114	30	40	HGEB	
C#CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	13635307	DYXLSWKUIRPJQL-NRFANRHFSA-N	406.283	3.300	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1	13722600	HPMWSQPJKBGIMV-QGZVFWFLSA-N	404.463	3.036	30	40	HGEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1	13845721	MGEZSYUFZLTTIU-UHFFFAOYSA-N	424.526	3.460	30	40	HGEB	
CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1cn2ccccc2c1C#N	58315898	NHNMPWSSDFMJEY-UHFFFAOYSA-N	417.469	3.087	30	40	HGEB	
COC(=O)c1[nH]c2cccc(OC)c2c1/N=C(\O)CCN1CCC(C(=N)O)CC1	82058981	QZIOMZYHPRNXOS-UHFFFAOYSA-N	402.451	3.188	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N/S(=O)(=O)c1ccccc1	100973446	ZQPHGVUOKGVDFJ-MPOVVXLQSA-N	417.468	3.276	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309310	ZADVFRMQSTYBQD-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)ccc1O	102485694	FJDJXIFOFDWNEM-NHFXJNLRSA-N	411.454	3.249	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102720825	FXUGQGUQKAJTBL-HVESIFNPSA-N	407.813	3.462	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC	102877098	YVPWJPLGGLAPTA-NHFXJNLRSA-N	411.454	3.080	30	40	HGEB	
N#Cc1c2c(c(N3CCN(C(=O)c4ccco4)CC3)n3c1nc1ccccc13)CCC2	787981	LYMCNMMEXMXKKR-UHFFFAOYSA-N	411.465	3.403	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc21	4305271	XOSJHLVHTBPIRO-HXUWFJFHSA-N	400.438	3.010	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)cc1C	4312475	SSSAQSDWIMAWMV-OAQYLSRUSA-N	424.497	3.239	30	40	HGEB	biogenic
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21	4711357	QAOHBXLWEKEMDO-WOJGMQOQSA-N	403.438	3.245	30	40	HGEB	
C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1ccc(NC(C)=O)cc1	4943915	IKUMBHUARFIAON-UHFFFAOYSA-N	412.471	3.072	30	40	HGEB	
C/C(=N\O)c1ccc2c(c1)OCCOCCOc1ccccc1OCCOCCO2	5638764	QRGMUYMZZVWAHW-HAVVHWLPSA-N	417.458	3.147	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	8974471	MHTIBKYAHNECNH-OVGZCAFISA-N	420.943	3.184	30	40	HGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CCO)/C(=N/c3ccccc3)S2)cc1	13424081	UQHNNGUSGGZDOV-NKWDDMGQSA-N	413.499	3.038	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	15894424	LWQMERIBLJRVOF-HFJCDAHVSA-N	420.556	3.071	30	40	HGEB	
CC(=O)c1ccc(S(=O)(=O)NCCNc2nc3ccc(C)cc3cc2C#N)cc1	19221186	CYHYSQBUDYIAOE-UHFFFAOYSA-N	408.483	3.008	30	40	HGEB	
COCCN1COc2c(cc3c(c2C)O/C(=C/c2ccc(OC)c(OC)c2)C3=O)C1	62001276	JGBAIEUYTQJHLX-KEBDBYFISA-N	411.454	3.427	30	40	HGEB	biogenic
COC(=O)C[C@H](C)N1CCN(C(=O)c2cccc(Oc3ccc(C#N)cc3)c2)CC1	72309328	PIDGRDHHYKBJEJ-KRWDZBQOSA-N	407.470	3.060	30	40	HGEB	
COC(=O)c1c(NC(=O)COc2csc(N)c2C#N)sc2c1CC[C@H](C)C2	95444403	HHEULJROVRJCMK-VIFPVBQESA-N	405.501	3.192	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1	100175714	QKTIJZULWBDZDZ-FBTQOBRQSA-N	404.422	3.264	30	40	HGEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	102732554	WJSXUAOYNLXRSL-HVESIFNPSA-N	409.354	3.419	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C	102866717	AXBZPGMXCLMLJO-NHFXJNLRSA-N	412.461	3.126	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC	408816270	YETOTRIXRBPZQW-QGOAFFKASA-N	418.449	3.381	30	40	HGEB	
COC(=O)c1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	408965888	JIXDQJCFDUBHHV-YDZHTSKRSA-N	411.483	3.279	30	40	HGEB	
C=C[C@H](C)ONC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1cccnc1	1644300465	OVNILIUMZITAQX-HNNXBMFYSA-N	400.442	3.173	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC	629559	RJUDCTBXLQHQNH-QGZVFWFLSA-N	401.459	3.194	30	40	HGEB	
C[C@@]12C(=O)N(/N=C/c3ccc(Cl)cc3)CC(=O)N1CCc1c2[nH]c2ccccc12	4045981	TWCSXVUKHGHBKF-XUHCNCODSA-N	406.873	3.298	30	40	HGEB	biogenic
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1	5302229	WTKVTUYNIDCHIC-UTKZUKDTSA-N	400.438	3.480	30	40	HGEB	
C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)Nc1ccc(OCC#N)cc1	79021083	BZERVBHQKXLMLK-PBHICJAKSA-N	418.494	3.471	30	40	HGEB	
COc1cccc([C@@H](C#N)NCCCN[C@@H](C#N)c2cccc(OC)c2OC)c1OC	17380437	UJYAJZMBIFWDTP-KDURUIRLSA-N	424.501	3.120	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccs1	812552	RBAKWXMOSMTFBE-VQIMIIECSA-N	419.524	3.439	30	40	HGEB	
COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)cc1OCCO	2772889	SXYSXWVEWRVIAO-YBFXNURJSA-N	424.320	3.149	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	5489415	ISWDBUYYZKHYOJ-BCJLPTRNSA-N	407.344	3.395	30	40	HGEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1cccc(C(F)(F)F)c1	6312635	TZRKODSXOAGKKI-AWQFTUOYSA-N	402.354	3.097	30	40	HGEB	
C=CCn1c(SCC(=O)N(C)Cc2cc(OC)c(OC)cc2C)nnc1C1CC1	12862044	HCRFVUPOODLOOE-UHFFFAOYSA-N	416.547	3.418	30	40	HGEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)COc2ccccc2)CC1	21799492	FBXBJDMMORAIFG-VAWYXSNFSA-N	414.465	3.444	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505036	SGWBQEXLOCQJNE-PXHRADQGSA-N	420.478	3.353	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309864	RFIWFKDTEKYSMT-VCASGEJDSA-N	400.525	3.219	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	102897267	NNNSIBHODXPFAY-LFVOPCPISA-N	410.426	3.361	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	112264607	OXJCVGYGKLKXDB-FSRGZAIWSA-N	404.422	3.264	30	40	HGEB	
COC(=O)c1ccc(C)c(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	408853465	UAEXPPZONXCEDE-QFEZKATASA-N	419.481	3.346	30	40	HGEB	
CCOC(=O)[C@@H](C)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409355861	DYOLYYRFWBANNG-CQSZACIVSA-N	404.426	3.063	30	40	HGEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2ccccc2)c(=O)n1-c1ccccc1	2201981	MOTJSQJREWACSM-YVTGISGXSA-N	423.497	3.041	30	40	HGEB	
COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccc(C#N)cc1	24830923	GDKYRSUTWYNHAW-FQEVSTJZSA-N	421.478	3.212	30	40	HGEB	
CS[C@@H]1C(C(=O)c2ccccc2Cl)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716383	SGLCAHQIGTXFLP-JEOXALJRSA-N	409.891	3.004	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310369	HFTYDGCACWJZDH-UOOAFGRTSA-N	410.561	3.267	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408733239	GWVNSBLJTOQELF-ZQFKLAOWSA-N	404.425	3.308	30	40	HGEB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)c1	4871938	CRFYJZGTKZXSDO-KZKMUKRCSA-N	414.462	3.175	30	40	HGEB	
Cc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)O)S2)c(C)n1-c1ccc(Cl)cc1	6545747	YEWGBFUXFOUMRY-UPWAIKHBSA-N	404.879	3.144	30	40	HGEB	
Cc1cccc2sc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)nc12	12748275	JJQSFWUUAWUONR-UHFFFAOYSA-N	400.485	3.049	30	40	HGEB	
O=C1C[C@H](c2ccc(F)cc2)[C@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21	13571592	FXLNDTHFEDSOJP-QIJUGHKUSA-N	404.445	3.414	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccccc1C(=O)O)c1c([nH]n(-c3ccccc3)c1=O)N2	18195647	VECGPLMZOPYZOB-GOSISDBHSA-N	401.422	3.428	30	40	HGEB	
C[C@@H]1S/C(=N/C(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)N[C@@H]1C	67349800	MHZSOBYOAIFVOQ-NEPJUHHUSA-N	408.549	3.002	30	40	HGEB	
C#CCN(CC#CC)CC(=O)NC[C@@H](c1ccc(OC)cc1)c1c[nH]c2ccccc12	72305198	MBBPDAKNVHGOAA-QHCPKHFHSA-N	413.521	3.383	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc2c(c1)OCCO2	224844559	ZOUYWMCICGCATL-UHFFFAOYSA-N	417.483	3.324	30	40	HGEB	
CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1csc(Nc2cc(C#N)ccn2)n1	585295248	RSQHBFOAULXEEQ-INIZCTEOSA-N	423.502	3.390	30	40	HGEB	
CN(c1ccc(-c2csc(NC(=O)C3(C#N)CCCC3)n2)cc1)S(C)(=O)=O	10216439	CASDTQIFOIYVHN-UHFFFAOYSA-N	404.517	3.228	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1Cl	409218116	YRZMGGJZJPOQRX-SXGWCWSVSA-N	406.891	3.161	30	40	HGEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(NC(C)=O)cc1	224892131	BVAHAZBHTGCSBK-UHFFFAOYSA-N	402.472	3.203	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	15894381	GIYIGOFMLVUBPI-FWRKBDRZSA-N	418.515	3.060	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C)c2)cc1	100130757	SHFIBXQYAPCSHR-APWZRJJASA-N	404.466	3.479	30	40	HGEB	
Cc1c(CCOC(=O)C2CC2)sc[n+]1CC(=O)c1ccc(Br)cc1	3179135	GCYYOUIVTLBVDZ-UHFFFAOYSA-N	409.325	3.485	30	40	HGEB	
CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccccc2)n2nnnc2N1	15105898	BWWVGXREMPHPII-KRWDZBQOSA-N	409.833	3.042	30	40	HGEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccncc1	16788602	OIBSUWLAAARWAJ-UHFFFAOYSA-N	423.498	3.418	30	40	HGEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	100902423	YZQCVOALWZZNKN-OOADYSHXSA-N	404.488	3.049	30	40	HGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	102929630	LXRJJRSFTNHUCR-PGVNHDJNSA-N	418.497	3.016	30	40	HGEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCCC2)S(=O)(=O)c1ccc(Cl)cc1	2620152	QJZGXWRTPMDZMW-UHFFFAOYSA-N	423.947	3.411	30	40	HGEB	
C=C(C)CN(CC)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1	3376701	IICINIGKBBXMTM-UHFFFAOYSA-N	418.515	3.299	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccsc1	4944990	MJFSELGUGKYZMK-XNJJOIOASA-N	403.500	3.314	30	40	HGEB	
Cc1cc(C)c(C2=NO[C@@H]3[C@H]2C(=O)C=C2N(Cc4ccccc4)CCO[C@@]23O)c(C)c1	5883028	TWBNIFWIJOWEBK-CAOCKLPOSA-N	418.493	3.019	30	40	HGEB	
C=CCNC(=O)[C@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1	12509489	SBUQVCFWBGXGIF-HNNXBMFYSA-N	400.500	3.099	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCC2	12621210	STDKJCBIZGGMOR-UHFFFAOYSA-N	416.393	3.299	30	40	HGEB	
O=C(O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1	18010175	YLXRXBASOYSAAM-BSBNDGSWSA-N	402.403	3.161	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)Nc3nc4cc5c(cc4s3)OCCO5)CC2)nc1	32879904	CDTIEWDDZFXNDG-UHFFFAOYSA-N	421.482	3.189	30	40	HGEB	
COc1ccccc1[C@@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCCC1	48331844	BUXIQQIGHRYKIV-LJQANCHMSA-N	419.934	3.336	30	40	HGEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@@H](C#N)C1CCCCC1	72313191	RMURJCSFGMXNGQ-HNNXBMFYSA-N	408.428	3.281	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C/c2cccc(Br)c2)cc(=O)n(C)c1=O	100261941	ICJYYASDJXPLAH-CIAFOILYSA-N	414.259	3.389	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312457	YVMDHCCRUCNAMH-QSDHIIRHSA-N	414.552	3.229	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225039160	TWZGQWORESLNGN-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
CC(=O)c1ccc(N2C(=O)C[C@@H](S/C(N)=N/N=C(/C)c3cccs3)C2=O)cc1	4524995	KSESBVLOUUQGAQ-NBZOHKLQSA-N	414.512	3.055	30	40	HGEB	
C=CCN1C[C@H](C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)CC1=O	12087459	VSMJYGUBLVKWCK-GOSISDBHSA-N	423.561	3.285	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	13127286	JXSFFZFEASTRNN-HXUWFJFHSA-N	410.470	3.485	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	13548834	QDRUVLIYRCXEDA-FQEVSTJZSA-N	405.454	3.358	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(C(C)C)s2)nnc1-c1ccncc1	20173239	ZNXQBOXSCHBWAS-UHFFFAOYSA-N	401.521	3.232	30	40	HGEB	
C(=N/Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)\c1ccc2ccccc2c1	59514550	LVAZXEDKVWEPIH-JJIBRWJFSA-N	417.517	3.298	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(OC)cc1	102805653	SANGNKNOWHRHGC-YDJIHCHBSA-N	411.454	3.162	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	409081009	OYIBBFZMEXNMPA-GTMJNMMVSA-N	413.389	3.414	30	40	HGEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409208279	BUKFUEVNHMBDRU-LICLKQGHSA-N	405.472	3.496	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c(C)c1	409407735	NYKMXVPZJCVRCH-WZBLMQSHSA-N	404.422	3.183	30	40	HGEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2Cl)cc1	3295402	CUIRNNSGPFQQJO-MRXNPFEDSA-N	400.847	3.280	30	40	HGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C(S)=N/Cc3ccco3)cc2)n1	5497420	HEHBNEZBHPGNOD-UHFFFAOYSA-N	417.516	3.385	30	40	HGEB	
CC(=O)Nc1ccc(/C=C2\S/C(=N\n3cnnc3)N(c3ccccc3)C2=O)cc1	5518963	NXRAXLXOUKRKDD-KZDDKWDVSA-N	404.455	3.177	30	40	HGEB	
C=CCOc1c(Br)cc(Br)cc1/C=C1\NC(=S)NC1=O	8955277	JMJKYFWRYQRZMT-YHYXMXQVSA-N	418.110	3.122	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1nc(Cl)ccc1Cl	9646074	UMRSCSNJKAVAIQ-UHFFFAOYSA-N	400.243	3.437	30	40	HGEB	
CCc1c(C)nc2cc([C@H]3CCN(Cc4ccc(C#CC(C)(C)O)cc4)C3)nn2c1O	12276385	DGCASZRPZPLNPK-FQEVSTJZSA-N	418.541	3.418	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(OC)cc2)cc1	13110891	OGJUXLCXCHQMNM-IBGZPJMESA-N	417.421	3.277	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)cc1O	18255786	NFKLJFOPFDJIRZ-CEDSOCQSSA-N	410.429	3.324	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	102745347	XGZXHBPTDQKSKW-GHNGSUTGSA-N	418.490	3.269	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1	102897382	KKJANAWXYZLCHF-MRJHHRETSA-N	423.465	3.415	30	40	HGEB	
Fc1cnc(NN=Cc2cccc(OCc3ccccc3)c2)nc1N1CCOCC1	409336804	WBFVONWZSTZIOG-UHFFFAOYSA-N	407.449	3.477	30	40	HGEB	
CC1(C)OB(c2cn(S(=O)(=O)c3ccccc3)c3c(Cl)nccc23)OC1(C)C	953057637	XQNYOMZTBIBZIB-UHFFFAOYSA-N	418.711	3.226	30	40	HGEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	102532443	NLCYAKRNROQMCU-GHNGSUTGSA-N	405.366	3.205	30	40	HGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc2c(=O)n3c(nc2c1)CCC3	32908459	IRFQWMMJAMPEPR-UHFFFAOYSA-N	406.445	3.390	30	40	HGEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1	2215672	OEDJAZHBPNQOQC-WSDLNYQXSA-N	414.487	3.475	30	40	HGEB	
C[C@@H](O/N=C/c1ccc(-n2cncn2)cc1)C(=O)N1CCC(Cc2ccccc2)CC1	12777520	QSRYWSFQGGBQFK-BWJYWGHISA-N	417.513	3.488	30	40	HGEB	
Cc1cc(C)nc(N/N=C/c2c(C)nc3ccc(I)cn23)n1	5071825	RNADXCPQMZPOJH-REZTVBANSA-N	406.231	3.100	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	5196505	ZRCJIBBFNRIWHA-SDJGWGIBSA-N	406.451	3.107	30	40	HGEB	
C#CCOc1ccc(CCNC(=O)Nc2ccccc2-c2nnnn2C2CC2)cc1	72278479	FDVKVXZUJZJCGQ-UHFFFAOYSA-N	402.458	3.051	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NC[C@H]2CCCO2)nc2scc(C3CC3)c2c1=O	5959775	SUULNUGGCTXLRN-GXTWGEPZSA-N	419.572	3.297	30	40	HGEB	
CN1CCc2c(sc(NC(=O)CSc3n[nH]c(-c4ccccc4)n3)c2C#N)C1	408581137	GLWWMDBPQYAWFM-UHFFFAOYSA-N	410.528	3.124	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc(C(F)(F)F)c2)C1=O	408528720	BSICHSPTBLSZJY-CYBMUJFWSA-N	405.332	3.316	30	40	HGEB	
CN1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCC4)c(C#N)cc2C1	20057933	VOEJGTFCIXJTBN-UHFFFAOYSA-N	409.540	3.094	30	40	HGEB	
Cc1c(C)c2cc(Cl)c(O[C@H](C)/C(O)=N/CCN3CCOCC3)cc2oc1=O	20548071	QULBQSFLJCLLBK-CQSZACIVSA-N	408.882	3.119	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	6813742	XZDFEUDEWICCIN-KRWDZBQOSA-N	402.366	3.168	30	40	HGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	7768680	BMTUUCUYVCMXJB-MRXNPFEDSA-N	413.499	3.139	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1	18008100	RWEIJBHZXQLBOG-AZUAARDMSA-N	409.438	3.158	30	40	HGEB	
N#CC1(NC(=O)COC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)CCCCC1	21841533	OKSPEZXYTXKBPF-UHFFFAOYSA-N	405.669	3.123	30	40	HGEB	
COc1ccccc1/N=C1\SCCCN1C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	24767120	SXOQEKDTXVROOM-NSOYCGIDSA-N	405.545	3.102	30	40	HGEB	
C=CCOc1ccc(CN(C)C(=O)/C=C/c2ccc(NS(C)(=O)=O)cc2)cc1	36709221	YZMHUMXMXAUYIE-NTEUORMPSA-N	400.500	3.295	30	40	HGEB	
C[C@@H](Oc1cccc(C#N)c1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	63234112	KKZXATLJGCXNBG-SECBINFHSA-N	415.290	3.495	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	102745346	XGZXHBPTDQKSKW-SELCWUDQSA-N	418.490	3.269	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1	225939376	SNELMDJZJHKSDG-VGOFRKELSA-N	412.511	3.415	30	40	HGEB	
C=CCOc1ccc(C=c2sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC	254902303	NCJPEVPWUOUEFE-UHFFFAOYSA-N	409.442	3.078	30	40	HGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1	3094397	KFDWOTBBQCZCNE-HXUWFJFHSA-N	415.486	3.194	30	40	HGEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	8726540	BUPMMOXQBOXIMA-UHFFFAOYSA-N	419.890	3.014	30	40	HGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccccc1	18190396	HTPJFCQSQMTHJC-OAQYLSRUSA-N	403.442	3.283	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	20230420	VJSACHIYNHZUMY-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505042	HJZGVHXVAYMZNA-LFCDXNAJSA-N	420.478	3.497	30	40	HGEB	
C=CCN(C(=O)Cc1csc(-c2ccccc2Cl)n1)[C@H]1CCS(=O)(=O)C1	40158034	HNNWJILKKBOKLY-AWEZNQCLSA-N	410.948	3.208	30	40	HGEB	
COCc1c(Br)c(C)nc(N/N=C/c2ccc3c(c2)OCO3)c1C#N	59427856	CNXPIZJAUOQYCS-IFRROFPPSA-N	403.236	3.345	30	40	HGEB	
CCOc1cccc2c1OCC(/C(O)=N/S(=O)(=O)Cc1ccccc1[N+](=O)[O-])=C2	84810971	UDFWQFOAZLLWPF-UHFFFAOYSA-N	418.427	3.256	30	40	HGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccco2)nc1C	102879679	NZJDYEMHMKUKJL-IDTYTIONSA-N	424.434	3.457	30	40	HGEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2	118918383	XFMPZUDTDPMMJQ-RYDDGEKRSA-N	402.487	3.141	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1	4789416	RVGWJOXGNATDKJ-QHLBDZCJSA-N	415.461	3.390	30	40	HGEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)c1	6669588	KHTUPFBMEDEIFS-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1	6813271	FAMODBAOOGKSET-FQEVSTJZSA-N	410.470	3.293	30	40	HGEB	
Cc1ccc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@@H](c2ccc(C)s2)C3=O)s1	9010380	WOXHCHPCPHQICM-KRSRXSRCSA-N	422.560	3.271	30	40	HGEB	
C=CCSc1nc(=O)c2c(n1C)N=C(O)C[C@H]2c1cc(OC)c(OC)c(OC)c1	9109093	XZDYQSIEECTURW-LBPRGKRZSA-N	417.487	3.208	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	12969987	SXMVBZBPXVTIPT-OAQYLSRUSA-N	423.513	3.399	30	40	HGEB	
CCc1cc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)no1	19522673	NRBHZYXQIGUPNE-UHFFFAOYSA-N	420.513	3.352	30	40	HGEB	
C=CCNC(=O)C1CCN(c2nc3c(-c4ccccc4F)csc3c(=O)[nH]2)CC1	49421053	HRFAVPQBUYQJRA-UHFFFAOYSA-N	412.490	3.309	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	97968460	PMZVSYXBDUJEDY-OOADYSHXSA-N	420.943	3.184	30	40	HGEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc2c(s1)CCCC2	101221117	BJDQAURHORZGBI-GJZGRUSLSA-N	401.532	3.106	30	40	HGEB	
O=C1C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2C1=O	102977336	ZVYPGYFZNKUQNJ-UHFFFAOYSA-N	411.464	3.162	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224903265	URVJPBTZHWVTEU-UHFFFAOYSA-N	402.472	3.203	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	263612910	YRFXGQHBPBMFHW-CBIUGMSHSA-N	418.505	3.494	30	40	HGEB	
CC1=NN(C(=O)COc2ccccc2C#N)[C@@](O)(c2ccc(Br)cc2)C1	408564356	ZGGYKORYWMWTEW-IBGZPJMESA-N	414.259	3.153	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2ccccc2OCC(=O)O)S1	408748213	ADRWVSOVBGKFJK-CXUHLZMHSA-N	413.411	3.258	30	40	HGEB	
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)c1	4871898	OVIMYVZHOPRJEM-RHLNUJDMSA-N	410.455	3.054	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	15012752	IATVRRDDMLAEOI-UYRXBGFRSA-N	422.462	3.382	30	40	HGEB	
C#CCOc1ccccc1CN1CCC(c2cc(=O)[nH]c(-c3ccncc3)n2)CC1	19014302	HRHDAUBRIBTMFT-UHFFFAOYSA-N	400.482	3.224	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1	20149618	YCHVLMBRTWYPOP-FQEVSTJZSA-N	412.461	3.364	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(O)cc1	24192957	ORNRTPBXCLXZIK-FQEVSTJZSA-N	406.438	3.278	30	40	HGEB	
N#Cc1nc(COc2ccc3c(c2)OCO3)oc1N1CCN(c2ccccc2)CC1	32105858	RBHCXYCACPYOFC-UHFFFAOYSA-N	404.426	3.181	30	40	HGEB	
C=CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)c2cc(C(C)(C)C)ccc2O1	64985445	QZOOYHQOHZBYKP-HXUWFJFHSA-N	414.527	3.243	30	40	HGEB	
Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)NC1=O	100792613	IMCBENDPGXDZAF-PEZBUJJGSA-N	412.402	3.281	30	40	HGEB	
Cc1cc(C)nc(N/N=C/c2c(NCc3ccccc3)nc3c(C)cccn3c2=O)n1	102817583	BLLLTKDCAKIURD-AFUMVMLFSA-N	413.485	3.468	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1	102861899	GNQJTVDDIHOWMM-LFVOPCPISA-N	406.394	3.324	30	40	HGEB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc(F)c(F)c1	222677457	NWSVKBSLSYSJJQ-UHFFFAOYSA-N	407.442	3.216	30	40	HGEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1	224810332	SVIKZXHODKVYEK-UHFFFAOYSA-N	408.432	3.002	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2C(F)(F)F)C1=O	408529229	CLUAQIONKVXIDF-NSHDSACASA-N	405.332	3.316	30	40	HGEB	
CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291648	YMPWJQHEKGIUOZ-SFHVURJKSA-N	407.514	3.408	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NCCn1c(S)nc2cc(Cl)ccc2c1=O	4657986	ICCJPLBBBWUNOF-UHFFFAOYSA-N	401.835	3.231	30	40	HGEB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)ccc1OCC#N	5001120	YKBMCTWXAAETDG-LDADJPATSA-N	405.410	3.492	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	6653668	MKADRWXSLQLVIG-XJDXJNMNSA-N	406.866	3.112	30	40	HGEB	
CC/N=C1\S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC	16809795	NDFGXBGBNWDOJU-YSGBTYPNSA-N	423.560	3.082	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccccc2F)(C(F)(F)F)N=C1c1ccccc1	19939449	GRPVPODBBPZCCH-LJQANCHMSA-N	405.351	3.289	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccncc1	20231089	NJRQTJADQNZUBJ-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)o1	20441146	OAJWXZKHBYSJSS-VLIAUNLRSA-N	410.470	3.051	30	40	HGEB	
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC(C)=O)cc23)c1	22056270	XSMVZQAPXNUGBP-UHFFFAOYSA-N	421.453	3.322	30	40	HGEB	in-vitro
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309697	ZSRAFIGGUAYBRO-UGBKJWITSA-N	410.605	3.242	30	40	HGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1	223883978	HYXYDUAZLZZGSK-UHFFFAOYSA-N	404.488	3.039	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408727963	GXBZWVHQPCKEJZ-MREMSQHLSA-N	402.406	3.176	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O	408811584	RHBVIHSRCDBCQZ-LFIBNONCSA-N	424.840	3.335	30	40	HGEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N	12421275	KMPWKDAPFPRTCB-HNNXBMFYSA-N	418.519	3.082	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(Cl)cc2F)CC1	15581102	WDFBJRPYDOTVBG-UHFFFAOYSA-N	421.881	3.390	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506399	RVRQIQWQWQSTBL-OBYDTTQDSA-N	420.478	3.353	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508473	DTMJXTQKKWJNNM-JDGZLABWSA-N	423.604	3.243	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224891119	AUMLASUKRSYKOJ-UHFFFAOYSA-N	402.472	3.203	30	40	HGEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccccc1F	408531838	HGHQGQLGPBTQJD-LBPRGKRZSA-N	404.195	3.190	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2Br)C1=O	408536563	SCSWMJJIOAMZIG-GFCCVEGCSA-N	400.232	3.359	30	40	HGEB	
COc1ccc(C(=O)C[n+]2cnn(CC(=O)c3ccc(Cl)cc3Cl)c2)cc1	1898809	KCKLOWGKFJUIIB-UHFFFAOYSA-N	405.261	3.252	30	40	HGEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cccc(C(F)(F)F)c1	4476360	LVJVKQGMDAORCP-OAHLLOKOSA-N	411.376	3.186	30	40	HGEB	
CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCCN(C)C	9504901	KBCUNNTURYIRAU-IBGZPJMESA-N	412.578	3.408	30	40	HGEB	
COc1ccc([C@H]2CCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(OC)c1	14242701	WNBDPBNGZNVIOD-HXUWFJFHSA-N	409.486	3.177	30	40	HGEB	
Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	19857978	XWNRVNNTXKPRLD-LJQANCHMSA-N	411.527	3.242	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1ccccc1)C3=O)CN(CCN1CCOCC1)CO2	20713737	RTSWSSFNWXADOM-FYJGNVAPSA-N	406.482	3.095	30	40	HGEB	
CCCn1c(=O)c2ccc(C(=O)NC3CCCCC3)cc2n2c(SCC#N)nnc12	23126240	YSEGLHHTGZJOHT-UHFFFAOYSA-N	424.530	3.132	30	40	HGEB	
C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@H]2C1=O	39211766	QQOPZLXXMIPEGK-YCAMKHIRSA-N	414.529	3.325	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	103730966	ZUXJUTYZEGQEER-JDGZLABWSA-N	406.573	3.254	30	40	HGEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O	408819908	ZALDMWUVEGYLRD-CPNJWEJPSA-N	422.437	3.325	30	40	HGEB	
N#Cc1cncn(CC(=O)N(Cc2ccc(F)cc2)C23CC4CC(CC(C4)C2)C3)c1=O	517058364	ATLMDEFPZFLYIM-UHFFFAOYSA-N	420.488	3.252	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	1378532	KHOGWJIVNPIOCU-SFHVURJKSA-N	402.495	3.496	30	40	HGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccccc1	2405585	KOVBASCIJMYUFE-ZVHZXABRSA-N	412.453	3.131	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c2C#N)C1	4280345	KQJNBCLVRIKCCY-UHFFFAOYSA-N	400.416	3.295	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1	6420827	WPHHHLRRTFODFY-YDJIHCHBSA-N	410.470	3.136	30	40	HGEB	
CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCC[C@H]2C(=O)O)n1	8382729	FRENKWFXKSTOMI-LBPRGKRZSA-N	415.437	3.437	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OC	15013231	FVWMAAGDPNPXJB-GXDHUFHOSA-N	406.257	3.139	30	40	HGEB	
CC/N=C1\S[C@H](CC(=O)Nc2sc(C)c(C)c2C(=O)OCC)C(=O)N1CC	16184211	MLTSHHRQIUBSNT-AKDSAVJFSA-N	411.549	3.210	30	40	HGEB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)[C@@H](C#N)c2ccccn2)cc1	32682210	HQSXNRDQSBSSLR-KRWDZBQOSA-N	407.451	3.381	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@@H](C)c3ccccc3)c2C)c1	40050574	CZHMTTGDIGXLHJ-INIZCTEOSA-N	417.465	3.417	30	40	HGEB	
O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/C1CCCC1	56949817	YNFJTAGXVOJZOC-UHFFFAOYSA-N	411.502	3.240	30	40	HGEB	
CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	100921566	LSBSILUQDMJMMQ-NJOYMBDGSA-N	414.552	3.473	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	101299018	BABMYHDKZIYDQI-SFEXGQDGSA-N	420.943	3.184	30	40	HGEB	
COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101313432	NKXPPEADFFCRSU-ZYGCFWSJSA-N	422.572	3.267	30	40	HGEB	
Cc1c(/C(O)=N/c2nc(-c3ccccn3)n[nH]2)cnn1-c1ccc(C(F)(F)F)cn1	53526660	PIFYCHRQHFUHJV-UHFFFAOYSA-N	414.351	3.411	30	40	HGEB	
C=CCOc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)cc1OC	24925915	HWWWWKTZQWSVFE-UHFFFAOYSA-N	408.498	3.153	30	40	HGEB	
C=CCN1C(=S)N[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2cc(C)on2)=C1C	10354451	IKQKJDPHVDEWFE-QGZVFWFLSA-N	413.459	3.221	30	40	HGEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2251022	DSISJPNATZOKEK-RWPZCVJISA-N	421.464	3.374	30	40	HGEB	
COc1ccc(CNC[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@H]23)cc1OC	4040508	KVOCPNUEOLEVNM-NJZHSRSUSA-N	415.530	3.319	30	40	HGEB	biogenic
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	5269084	RVIPPBSZYFCKID-QLTQQZPISA-N	405.328	3.005	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccnc1	5564206	NAWCHYGPAKNFFV-LFVOPCPISA-N	413.905	3.499	30	40	HGEB	
CC(C)Cc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)c(C#N)c2c1CCC2	6760253	MQGYXSDHHPWMHW-UHFFFAOYSA-N	423.605	3.021	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccs3)ccc2O1	19938494	KRIHLUTWFKNWKV-YJYMSZOUSA-N	412.511	3.211	30	40	HGEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	408726564	CEAUBAHPCBQBLG-JIRKYJOESA-N	418.452	3.482	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634483	RNVSOQHDZRPKRE-SCEFNNRXSA-N	416.952	3.140	30	40	HGEB	
COc1cc(/C=N/OCC(=O)Nc2ccc3c(c2)OCCO3)ccc1OC(F)F	5400340	ONPGJDXWGNYOTK-LSHDLFTRSA-N	408.357	3.057	30	40	HGEB	
CN(c1ncccc1C(F)(F)F)[C@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1	1889214363	KUIYFPJMVLMVDK-HNNXBMFYSA-N	424.448	3.262	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	5595800	ZLEYTPTVCILWQX-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccs1	13719864	XVUGKBDVJIWGNL-GOSISDBHSA-N	418.490	3.426	30	40	HGEB	
C[C@@H]1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2S1	23184910	ZOPADRGHWQRALU-OAHLLOKOSA-N	415.540	3.096	30	40	HGEB	
C=CCC(CC=C)(CNC(=O)C(=O)Nc1ccccn1)c1ccc(OC)c(OC)c1	27240843	QVPZTTMGPLHSRR-UHFFFAOYSA-N	409.486	3.244	30	40	HGEB	
C[C@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	64099526	DVDIFAZTMVADHG-UWVGGRQHSA-N	412.327	3.130	30	40	HGEB	
Cc1ccc2nc([C@@H]3CCCN(CCS(=O)(=O)c4ccc(C#N)cc4)C3)[nH]c2c1	95446861	KBYPNZHONQVQBC-GOSISDBHSA-N	408.527	3.396	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	102723790	LPQPSFXYPNQYAN-YDJIHCHBSA-N	409.438	3.290	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCCOc2ccccc2)cc1	104308365	UKNAEQFQUNTFOA-ATJXCDBQSA-N	415.515	3.297	30	40	HGEB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1	2649963	VRLHYKJRYYWVAF-HSZRJFAPSA-N	404.470	3.261	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccco1	102528596	UBJPRWVFYSYAFF-YDJIHCHBSA-N	412.486	3.442	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1	102655985	NLDJFEOXFHFKQN-UGJKGHESSA-N	424.563	3.046	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1	102724366	UEMPWZJADMLWEE-JBCNATCCSA-N	424.497	3.493	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306175	GIYIGOFMLVUBPI-QNWGQDPCSA-N	418.515	3.060	30	40	HGEB	
CC(=O)c1ccc(N2CCN([C@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1	12807272	LLTATDYDPBPDSU-LJQANCHMSA-N	404.514	3.347	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(N5CCCCC5)CC4)[C@H]3[C@@H]3O[C@@]132	4084332	OBUBCWVJPUPRGV-VXYSGLEQSA-N	416.606	3.462	30	40	HGEB	biogenic
COc1cc(CCNC(C)=O)c(C(=O)/C=C/c2cccc(OC)c2OC)cc1OC	4041160	PVPFNLNLTHQHNC-MDZDMXLPSA-N	413.470	3.296	30	40	HGEB	biogenic
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc([N+](=O)[O-])cc1	408739872	BCZKTIULLZHSCU-MRGVZLDZSA-N	402.819	3.015	30	40	HGEB	
Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O	409193159	DDBVOYJZMIXWNQ-FLIBITNWSA-N	402.366	3.189	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccnc1	20135215	PAKKPQLZTRUBLQ-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1	20219488	CJVYDXRTBQAEHY-MRXNPFEDSA-N	403.504	3.191	30	40	HGEB	
C=CCNc1nnc(S[C@@H]2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1	3426649	GBNYOTNRIXRCQA-CQSZACIVSA-N	404.517	3.349	30	40	HGEB	
CN(C)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4358376	SAGHABDTARCTAQ-HAVVHWLPSA-N	408.554	3.364	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1	6907696	IRQLEBHKBOMIBI-HNNXBMFYSA-N	409.515	3.332	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	16749717	YFCAYQWAJBYKTI-QGZVFWFLSA-N	422.466	3.423	30	40	HGEB	
CN/C(=N\S(=O)(=O)c1ccccc1)NCCSCc1ccc2ccccc2n1	17130726	BCXNGIYBPRUDDB-UHFFFAOYSA-N	414.556	3.022	30	40	HGEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	100902421	YZQCVOALWZZNKN-JROKQLJMSA-N	404.488	3.049	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccco2)cc1	102497943	BDGWZPQWKZKSAL-YDJIHCHBSA-N	412.486	3.442	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccco1	102528600	UBJPRWVFYSYAFF-NHFXJNLRSA-N	412.486	3.442	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102800536	FSPZHJTZIKJIHD-VCJOYTQFSA-N	408.410	3.196	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(=O)(=O)CC)cc1	222395609	XBUORDVXOAGXFP-UHFFFAOYSA-N	415.515	3.031	30	40	HGEB	
CC(C)NS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222849851	CLVXJOBTUPLTBQ-UHFFFAOYSA-N	411.527	3.500	30	40	HGEB	
CC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Br)[C@@H](O)C[C@@]12C	1569999055	AMDXTCIYPMLUKS-UAMJIQGISA-N	423.347	3.343	30	40	HGEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)c1	2408225	GWWBMDLRWJQROO-NRFANRHFSA-N	404.466	3.465	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1	112264608	OXJCVGYGKLKXDB-ZPZYOLQUSA-N	404.422	3.264	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N2CCOCC2)ccc1Cl	12809386	VFYUKJJDRURTOA-UHFFFAOYSA-N	420.918	3.194	30	40	HGEB	
C[C@@H]1CN(C(=O)c2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	13865729	PGQUQUOTHZHMPG-BVGIJJTOSA-N	403.529	3.202	30	40	HGEB	
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCCC1	226045278	ZHBLSYKRHIGBNO-UHFFFAOYSA-N	413.499	3.188	30	40	HGEB	
NC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	15906319	MFNWIPABVHIGDT-CLCOLTQESA-N	400.398	3.349	30	40	HGEB	
O/C(CN1CCN(c2nc3ccccc3s2)CC1)=N\c1nnc(C2CC2)s1	19658590	GBTUWJSWWJLXHQ-UHFFFAOYSA-N	400.533	3.435	30	40	HGEB	
N#Cc1c(NC(=O)CN2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)sc2c1CCCCC2	100575558	RYECMPYBDOLJHA-KGLIPLIRSA-N	417.918	3.345	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	3631417	ZDIZSMYTGOUCSP-XNAIMREJSA-N	401.434	3.002	30	40	HGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)c1ccccc12	4166199	OGCRDKWOKYUQCM-DEOSSOPVSA-N	424.497	3.088	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(CC)cc1	4194296	YIFMTEOMTVBMDG-YHJVDBJQSA-N	411.498	3.425	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1	4519824	LTDWRCSFWDVWSY-UHFFFAOYSA-N	402.505	3.030	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11548207	IDRAUBHNEYGGFB-PEBXRYMYSA-N	412.465	3.100	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)N=C1c1ccccc1	12463029	OLXDKVMMPMSXRK-FQEVSTJZSA-N	401.388	3.458	30	40	HGEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1	32895884	WWRTVDPEWHBVLR-UHFFFAOYSA-N	422.462	3.238	30	40	HGEB	
CSCC[C@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1ccccc1	32898998	QQAFNPWFDZLJKG-IBGZPJMESA-N	400.931	3.359	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310546	CQSFVEWVAWQBJV-UOOAFGRTSA-N	410.561	3.123	30	40	HGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1	102170156	IZWMYYJGJBUKMD-MRJHHRETSA-N	423.513	3.100	30	40	HGEB	
Nc1nc2n(n1)[C@@H](c1ccc(C(=O)O)cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2	18200601	DPMHHHVATBCLGI-SJCJKPOMSA-N	407.455	3.036	30	40	HGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	5799846	ODKDWSGNSRAQRP-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
NC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409275596	KJXVABXPRIOLLJ-UHFFFAOYSA-N	404.470	3.191	30	40	HGEB	
Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(C(=O)O)cc1	409365875	PKLACBSHBCUMLN-UHFFFAOYSA-N	402.410	3.090	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C(O)=NC1=S	34794091	DSAVWSRATYJKBU-GHRIWEEISA-N	421.478	3.357	30	40	HGEB	
N#CC1(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(Cl)cc2)CC3)CC1	225992105	ROHCYLMVOARDFL-UHFFFAOYSA-N	401.875	3.334	30	40	HGEB	
C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)COc1ccccc1)C2	585107521	YVDHJOZUVOPXKD-DEOSSOPVSA-N	400.482	3.385	30	40	HGEB	
CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccnc3)cc2)s1	5260044	BPBNUDSBAJZOCG-LUAWRHEFSA-N	415.500	3.105	30	40	HGEB	
O=C1/C(=N\Nc2ccc(Cl)c(Cl)c2)c2ccccc2N1CN1CCOCC1	100912343	BWLDKGLSBDVZSS-NKFKGCMQSA-N	405.285	3.446	30	40	HGEB	
C[C@](O)(C[S@@](=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	65734819	MHWPKBKCPXTKJS-HPGBDJQBSA-N	414.380	3.213	30	40	HGEB	in-vitro
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	2311500	LTCOMTGYQFEDFA-MRXNPFEDSA-N	405.878	3.457	30	40	HGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)n1	6606172	UYOKDCXKJNDMSK-GOSISDBHSA-N	406.463	3.107	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	4704516	NOPIUHCLPOYRGX-AQTBWJFISA-N	406.438	3.489	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1cccc(C)c1	409333437	SJZQFRUBSQNLOG-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	5944590	XNIZJBQHOGGZRN-XDHOZWIPSA-N	409.851	3.020	30	40	HGEB	
C[C@@H]1CCCC[C@@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	15396053	CRGBQEFEJRYLLU-UTKZUKDTSA-N	411.527	3.448	30	40	HGEB	
CN(Cc1ccccc1)C[C@@H](O)COc1cc(C#N)ccc1I	619588338	ABTNJOHFFJCOQQ-MRXNPFEDSA-N	422.266	3.035	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc(Br)cc1	20113241	YJGCWHSTNPAAEH-INIZCTEOSA-N	410.264	3.379	30	40	HGEB	biogenic
N#Cc1c(NC(=O)CSc2ncn[nH]2)sc2c1CCN(Cc1ccccc1)C2	20438699	WAYXRAREHHPUBC-UHFFFAOYSA-N	410.528	3.027	30	40	HGEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)Nc3nccs3)cc2)c1	2379880	LQJSRURSNIMAIV-VCHYOVAHSA-N	404.429	3.308	30	40	HGEB	
CN1C(=O)/C(=N\Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21	4918251	ZEPXIQKSISIMHS-MOSHPQCFSA-N	409.280	3.314	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1	5322751	QDFKUIGHNAKBKK-YOSPKHMWSA-N	405.328	3.005	30	40	HGEB	
CCCc1nnc(SCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)n1CC	7605278	KQHAWGRXJUIWIF-UHFFFAOYSA-N	421.548	3.400	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1	101308742	LPPFMCMQFRAXMS-BHQQRDBZSA-N	405.328	3.005	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c(C)c1	102433364	BUECKBXJORMKNO-JBCNATCCSA-N	415.449	3.416	30	40	HGEB	
CC(=O)O[C@]1(C(C)=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	118933230	YRFXGQHBPBMFHW-QSLBIDNCSA-N	418.505	3.494	30	40	HGEB	
N#CCCC[Sn](Br)(Br)c1ccccc1	195774366	JJIZEKGJYKPHDI-UHFFFAOYSA-L	423.724	3.429	30	40	HGEB	
Cc1cc(-c2cccnc2)c(C#N)c(SCC(=O)Nc2ccc(C(N)=O)cc2)n1	4451042	IQGAZNRZWRWXHQ-UHFFFAOYSA-N	403.467	3.153	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1	102804105	WLSJMSRPMXCNCP-YDJIHCHBSA-N	401.422	3.107	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccccc2Br)cc1	3285693	HUOCMBCQZZDZSH-UHFFFAOYSA-N	416.231	3.097	30	40	HGEB	
O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]21)COc1ccccc1	22011891	MSLKSGJPVJYHJO-JWVPBWIXSA-N	406.434	3.368	30	40	HGEB	
C[C@@H]1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c23)C1	12934813	ORSUROGJLLXIPF-CQSZACIVSA-N	410.499	3.118	30	40	HGEB	
COc1cc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc(OC)c1OC	4599601	BYEFXSOOZZJRLG-LFVJCYFKSA-N	424.501	3.145	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	15894364	GMYJLISUPBAUCB-XANXLALBSA-N	422.572	3.267	30	40	HGEB	
CCc1ccccc1NC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O	409373302	TYJJXOZXLFVCEG-UHFFFAOYSA-N	418.291	3.138	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(C#N)CO)cc1	218224321	CGOCPOQNRPWDFA-KSZLIROESA-N	406.301	3.200	30	40	HGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9243851	QFICHVZIGIQSGF-IBGZPJMESA-N	415.511	3.459	30	40	HGEB	
O=C(O)CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1)=N\Nc1ccc([N+](=O)[O-])cc1	18210332	DDQAWCDWFSMGMY-SAJFQSFKSA-N	400.351	3.234	30	40	HGEB	
CCc1nnc(/N=C(\O)CN2CCC3(CC2)CC(=O)c2ccc(OC)cc2O3)s1	19523675	KXVVWVCUDKRGJZ-UHFFFAOYSA-N	416.503	3.197	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	20445206	JPRNHRXTSSLUMC-SJTPKYKMSA-N	414.980	3.373	30	40	HGEB	
COc1ccccc1/N=C1\SCCCN1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	24767101	SXOQEKDTXVROOM-LUSYWZJUSA-N	405.545	3.102	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O	39556547	NAWCDWZOSGUKBK-CPNJWEJPSA-N	400.438	3.359	30	40	HGEB	
N#Cc1nccnc1N1CCC(CNC(=O)c2csc(-c3ccccc3)n2)CC1	206603528	LXWFNSLIOZOVLS-UHFFFAOYSA-N	404.499	3.118	30	40	HGEB	
CCCOc1c(Br)cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC	3560068	SINGALQULJZPSF-FUTAKVPZSA-N	423.259	3.475	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1	3601126	MVMHTOGWMUWRON-QHCPKHFHSA-N	407.470	3.174	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)cc1	13569841	GCOPRWVVVRQHBL-SFHVURJKSA-N	405.385	3.407	30	40	HGEB	
CCc1oc2ccccc2c1/C=c1\s/c(=C(\C#N)C(=O)C(C)(C)C)n(CC)c1=O	96920493	UVVFCJWMJUCQOP-PELXRNIYSA-N	408.523	3.357	30	40	HGEB	
CC(=O)Nc1ccccc1SCC(=O)Nc1sc2c(c1C#N)CCN(C)C2	408581523	ISQIXWMPDMQOEO-UHFFFAOYSA-N	400.529	3.297	30	40	HGEB	
CCOC(=O)c1sc(NCC(C)C)nc1CSc1nc(N)c(C#N)cc1C#N	98086790	OESVCHJXALMSGA-UHFFFAOYSA-N	416.532	3.401	30	40	HGEB	
Cc1cc(Nc2nc(C(=O)NCC(C)C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294156	OWTYWOZETXWZAK-HNNXBMFYSA-N	413.551	3.074	30	40	HGEB	
C=CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	8107532	SBSCBTAIEAZPLA-CIAFOILYSA-N	400.460	3.166	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1	812554	RBAKWXMOSMTFBE-QFBILLFUSA-N	419.524	3.439	30	40	HGEB	
CCOc1c(O)ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c1[N+](=O)[O-]	2773335	LERBMOSYKSDDMY-KRWDZBQOSA-N	413.455	3.218	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	15890529	ZKKLYLPCAPQSAP-XCJAOTHZSA-N	418.515	3.060	30	40	HGEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1	32933338	UNIMEOPGHYZSHM-UHFFFAOYSA-N	400.394	3.001	30	40	HGEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3	35312130	NGDSMQIHRNJSEW-UHFFFAOYSA-N	421.434	3.353	30	40	HGEB	
O=C1/C(=C/c2ccc3c(c2)CCO3)CS(=O)(=O)C/C1=C/c1ccc2c(c1)CCO2	78998998	CANPMUJTNMTYEZ-UHWBUFEVSA-N	408.475	3.021	30	40	HGEB	
O=C1C(=O)N(c2nncs2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102800183	ROKFBANSEJTBBA-REQDGWNSSA-N	414.424	3.134	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516797	WZFTZBJSZUIYCE-NLWGTHIKSA-N	419.886	3.361	30	40	HGEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)ccc1OCC(N)=O	408965658	LGFZQICRJAOMOM-WOJGMQOQSA-N	411.483	3.149	30	40	HGEB	
CCOc1cc(C#N)cc(Cl)c1OC(=O)Cn1cnc2ccc(F)cc2c1=O	32796522	GSVOEWONYUFQDY-UHFFFAOYSA-N	401.781	3.065	30	40	HGEB	
O=C(O)COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1	18196335	IVDZIJNCZKDLAM-RBZFPXEDSA-N	422.466	3.219	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1	102862735	KVDAEOVETOMLBB-IBOXJLQUSA-N	419.934	3.397	30	40	HGEB	
CCc1nnc(NC(=O)[C@H](C)Sc2nc(O)c(C#N)c(-c3ccccc3)n2)s1	2745833	LXACOUYSVAWFII-JTQLQIEISA-N	412.500	3.254	30	40	HGEB	
COc1cc([C@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc(OC)c1OC	103012187	IAWPCTGRNYZZJU-OJAWGZOXSA-N	422.441	3.221	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(OC)c2)C1=O	2104496	OVSBKJHFAXWONJ-REWPJTCUSA-N	401.466	3.047	30	40	HGEB	biogenic
Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)c1	409207224	UAZVGMYKMARWMY-XFXZXTDPSA-N	400.438	3.347	30	40	HGEB	
C=CCc1ccc(OC[C@@H](O)Cn2c(C)nc3cc4c(cc32)OCCO4)c(OC)c1	12766418	DLGAINUTZHNIBT-KRWDZBQOSA-N	410.470	3.293	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccccc1	4192898	OTHUZLVICFOTBO-YUMLTWSLSA-N	406.916	3.255	30	40	HGEB	
COC(=O)c1sc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C	4736781	CYOUDQXRKYUGEM-UHFFFAOYSA-N	414.443	3.476	30	40	HGEB	
C[C@@H](NC(=O)C1CCC2(CC1)NC(=O)NC2=O)c1ccc(-c2cccc(C#N)c2)cc1	543918691	IXMBQDGNDKRECH-QOFOLWBBSA-N	416.481	3.171	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)OCC)c2)cc1)S(C)(=O)=O	13674988	KIQNDFZUKPXMNL-UHFFFAOYSA-N	402.472	3.068	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309919	DCRJSYHFTMMITL-OAQYLSRUSA-N	424.497	3.158	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1	816247	JHGUVNYGDVKRSI-LLSQANQASA-N	415.461	3.390	30	40	HGEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1	2503054	SOLPQYAZGLLEQL-IBGZPJMESA-N	403.442	3.466	30	40	HGEB	
C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC(=O)NC	3380808	XEAVWOQAHPAKEY-UHFFFAOYSA-N	417.535	3.023	30	40	HGEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nnc1-c1ccncc1	6784796	QSSXECRULRUNMX-UHFFFAOYSA-N	415.544	3.069	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21	409369327	KXWDSCLECIHPSF-YCIYHOANSA-N	421.412	3.343	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccccc1Br	408528541	BMRJQFFHABDXKF-JTQLQIEISA-N	404.195	3.190	30	40	HGEB	
CCCCO[C@@H]1Oc2ccccc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137690	OXROVPVGEFBIAR-NXOUIPOBSA-N	402.472	3.071	30	40	HGEB	
C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	4827155	ZZHXOIJSVIYUCN-LJQANCHMSA-N	421.453	3.215	30	40	HGEB	
COc1ccc(/N=C(\O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c(OC)c1	4904295	SJRFITOCEVPAJN-CYBMUJFWSA-N	410.517	3.454	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1O	14011175	MLPZPBUJQHUYST-YVLHZVERSA-N	410.401	3.325	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	17200505	JUEXVFMMCCZQMQ-JQBYJRRVSA-N	419.440	3.235	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccsc2)c(=O)n1Cc1ccc(C#N)cc1	17746768	RSDFDCZGNIECOO-KNFYMXGFSA-N	408.548	3.116	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1	20133163	REZZCYOURUGSLE-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
Cc1nn2c(ncc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(Cl)cc1	40397661	CIEGWUVUALQNDF-OAHLLOKOSA-N	414.874	3.229	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)o1	100231696	YRFQQLVZCFAHQD-VEOCUXSWSA-N	402.406	3.032	30	40	HGEB	
C=CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409407218	SSXGKTXJKOHKHS-DFEHZGFQSA-N	400.862	3.445	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312459	YVMDHCCRUCNAMH-QZDOXPCSSA-N	414.552	3.229	30	40	HGEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102867022	IZDNRBLYGMWBMN-LFVOPCPISA-N	413.470	3.008	30	40	HGEB	
NC(=S)/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccccc1Cl	102979357	XOPCLDNNUHWGRY-KSJDGYIASA-N	407.282	3.409	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1	2463647	DEPUGKQLRNCGKM-UGSOOPFHSA-N	416.499	3.472	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1O	408599113	FAPNDQKBILMCDJ-UHFFFAOYSA-N	424.482	3.354	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N/c1ccc(C(=O)O)cc1	408794852	TWCSCRDCMFTZPQ-DTUNMPPYSA-N	413.455	3.048	30	40	HGEB	
C=CCc1c(OC)ccc2c1c(S(=O)(=O)c1ccccc1)cn2S(C)(=O)=O	98086467	RPLVTVKKAPAVSA-UHFFFAOYSA-N	405.497	3.019	30	40	HGEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)O	409070025	ZFOZEIOMEIJGQU-UHFFFAOYSA-N	411.454	3.202	30	40	HGEB	
CC1=NN(C(=O)COc2ccccc2C#N)[C@](O)(c2ccc(Br)cc2)C1	408564357	ZGGYKORYWMWTEW-LJQANCHMSA-N	414.259	3.153	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCO2)OCO3	35312129	OVQKUQPNNSGGLV-UHFFFAOYSA-N	407.407	3.295	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3cccc(OC)c3)NC)C2=O)cc1	96562629	JCAVIWZGDHHQDH-GOSISDBHSA-N	413.499	3.366	30	40	HGEB	
COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)C)c3ccccc32)cc1	4368952	DOVXRCAIJDKMNM-VXPUYCOJSA-N	406.438	3.137	30	40	HGEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN(Cc4ccccc4)CC3)c2c1	40284520	MZMNUVWSJMAHQO-QFIPXVFZSA-N	404.470	3.014	30	40	HGEB	
Cc1cc(C)n(-c2ccc(C(=O)OCc3nc4ccccc4c(=O)n3CC#N)cc2)n1	7982412	TXKSWYNXGPGOQX-UHFFFAOYSA-N	413.437	3.080	30	40	HGEB	
Cc1ccccc1/N=C1\NN=C(c2ccc3c(c2)C[C@H](C)N3S(C)(=O)=O)CS1	12635769	YYXCWQGZIKZJQE-AWEZNQCLSA-N	414.556	3.434	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	22078865	WGZNPZVSKSHRSN-OAQYLSRUSA-N	407.514	3.283	30	40	HGEB	
N#CCCN(CCC#N)Cn1nc(-c2cccs2)n(C[C@H]2CCCO2)c1=S	25286535	RPSWXUZSBMNZRX-OAHLLOKOSA-N	402.549	3.408	30	40	HGEB	
CCOc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311948	JBKFBWDHQPRYFM-UHFFFAOYSA-N	404.426	3.076	30	40	HGEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc2c(c1)OCCO2	224826754	BYRKPRWRSYVLLY-UHFFFAOYSA-N	403.456	3.016	30	40	HGEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408537330	VIKMXEDLPIKOGM-LWWSYDQCSA-N	404.264	3.035	30	40	HGEB	
CCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl	409201363	MBWSEVZNCZEIQJ-UHFFFAOYSA-N	404.781	3.323	30	40	HGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(OC)cc3)c(C#N)c2=O)cc1	409202572	UPGISCLOHDXDOT-MLPAPPSSSA-N	417.421	3.380	30	40	HGEB	
CC(C)NC(=O)N1C[C@@H]2CC[C@H](CNC(=O)C3(C#N)CCCC3)N2Cc2ccccc21	1565556144	OAVQOTUANWHTIU-UXHICEINSA-N	423.561	3.158	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	102612988	OJEXABLRYPURKZ-YTCPRFGJSA-N	414.552	3.311	30	40	HGEB	
COc1ccc(C(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1OC	4945414	PWFJMZJYKBVZAP-UHFFFAOYSA-N	402.453	3.159	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2cc(C)c(C)cc2Br)c(=O)c1C#N	818455	BYDZDPUZKWSLTK-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	102787730	ZIRUJHLNRWTIRK-GYXJVLCKSA-N	419.478	3.045	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1	102892621	ZRVBLOQLCATPIO-YDJIHCHBSA-N	410.470	3.329	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OC)C1=O	2110718	GGEHPMVVFSMWCY-CVDCTZTESA-N	401.466	3.047	30	40	HGEB	biogenic
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(OC(F)F)c1	12973554	MRPUCGPEXMJWJL-UHFFFAOYSA-N	409.414	3.011	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	5203446	RQYVNOMPACBLME-OVGZCAFISA-N	410.536	3.398	30	40	HGEB	
COc1cccc2cccc([C@@H]3C4=C(CC(C)(C)CC4=O)Nc4[nH]c(=O)[nH]c(=O)c43)c12	4487898	ZGPBOMVOZWSUNR-GOSISDBHSA-N	417.465	3.426	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@@H](C)C2)c([N+](=O)[O-])c1	7739734	AWZFGUUMPQBYAI-VFNWGFHPSA-N	416.478	3.042	30	40	HGEB	
CN(C)c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(OCc2ccccc2)c1	409406539	KJICXHUZRONLDN-HTUUBCJYSA-N	415.493	3.473	30	40	HGEB	
Cc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC(=O)Nc1cccc(C#N)c1	222782877	YPOGQKILBZAWTI-UHFFFAOYSA-N	413.499	3.059	30	40	HGEB	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	3847068	WFCCNTAYDVKMLC-LOSJGSFVSA-N	410.436	3.078	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1	13689885	NLYONNHRUSYTJI-GOSISDBHSA-N	416.909	3.210	30	40	HGEB	
CCN(CC)c1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1	4677143	SZRAKWLEDYSUQZ-XQNSMLJCSA-N	409.515	3.231	30	40	HGEB	
N#Cc1c(NC(=O)Cn2nc(-c3cccs3)oc2=O)sc2c1CCCCC2	15398987	JDLKYLFXTABMPW-UHFFFAOYSA-N	400.485	3.406	30	40	HGEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc(OC)c1O	409124191	ABDSBXRZLRPRDV-DHDCSXOGSA-N	418.858	3.463	30	40	HGEB	
N#Cc1c(NC(=O)[C@H]2C[C@@H](O)CN2C(=O)Oc2ccccc2)sc2c1CCCC2	408737063	LLXPRPWLPLZBOM-CXAGYDPISA-N	411.483	3.071	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)ccc1O	408742172	PYCXLCPHFCVNAX-LDADJPATSA-N	408.479	3.351	30	40	HGEB	
C=CCOc1ccc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565174	ILBNOBQXJLXHJP-YTJPUZGESA-N	423.469	3.172	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OCC)c2)C(=O)NC1=S	225357311	FEFRTSNKOIESSU-QGOAFFKASA-N	422.506	3.477	30	40	HGEB	
CCn1cc(-c2cc(C(F)(F)F)nc(N/N=C/c3c(C)nn(C)c3F)n2)c(C)n1	252482796	DOAFWVSDWFXNRN-QPJQQBGISA-N	410.379	3.314	30	40	HGEB	
COCCn1c(NC(=O)c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21	3164603	CIEYGLLAXASEAU-UHFFFAOYSA-N	416.397	3.263	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	6658797	GJIKXCDCHXUCEZ-WLOXRLQYSA-N	422.572	3.267	30	40	HGEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc2c(c1)OCO2	9290024	WFIOCVNTBSUHBN-UHFFFAOYSA-N	422.510	3.311	30	40	HGEB	
Cn1cc(CN2C(=O)CS/C2=N\c2cnn(Cc3cccc(Cl)c3)c2)cn1	17082101	DOYSUCAVZJPGJX-PYCFMQQDSA-N	400.895	3.081	30	40	HGEB	
CCN1C[C@@H](CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)Oc2ccccc21	9468377	VOVNDGULVDAJLG-OAHLLOKOSA-N	410.543	3.266	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cn1	409214702	XSORUMFLIWPKQY-UFWORHAWSA-N	418.456	3.375	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)s1	9971568	GFTLSYKDUNCKNA-UHFFFAOYSA-N	424.573	3.161	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)cc1	408627392	ZXDWPTUSFCDRQG-UHFFFAOYSA-N	424.906	3.318	30	40	HGEB	
NC(=S)N/N=C/c1ccc(OCc2ccc(I)cc2)cc1	408999825	SMEGMONZNVIIFK-GIJQJNRQSA-N	411.268	3.037	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1)c1ccccc1	32639113	DJOYZFIIMCAAMT-SPVSLQEXSA-N	424.906	3.394	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)c1	169314086	SSOHBSMLZMYBDC-YMDFMZMVSA-N	416.433	3.120	30	40	HGEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccnc2)C2=C(CCCC2=O)N3)c1	4189675	JATLUASRGKYCJN-HXUWFJFHSA-N	403.442	3.379	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1	12970064	RWEIJBHZXQLBOG-ICSRJNTNSA-N	409.438	3.158	30	40	HGEB	
C=CCN(C(=O)CCCn1cnc2cc(OC)c(OC)cc2c1=O)c1ccccc1	58642393	AGKVCXPRQDNHSG-UHFFFAOYSA-N	407.470	3.413	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccs1	13722602	HPMWSQPJKBGIMV-KRWDZBQOSA-N	404.463	3.036	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5369913	GDFANZOIQAAIPC-QLTQQZPISA-N	407.344	3.251	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(O)c(OC)c1	4541047	RGDVKDOJFJVFGR-HXUWFJFHSA-N	411.454	3.242	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]4CCCC[C@H]43)CC2)cc1	15612115	ANRZNRQCKSSWKP-GHTZIAJQSA-N	415.559	3.140	30	40	HGEB	
COc1cccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35310779	WUPIEEFPMGRBBT-UHFFFAOYSA-N	419.441	3.467	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	34688021	JOYPGHKATDOJHP-OCKHKDLRSA-N	405.208	3.219	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225013955	MJZOODYOSUNOHC-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	6813806	XZDFEUDEWICCIN-QGZVFWFLSA-N	402.366	3.168	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(CSc3ccccn3)c2)C1=O	12970982	OHZJABNJZIYDGR-FOWTUZBSSA-N	409.467	3.030	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2cccc(OC)c2)(C(F)(F)F)N=C1c1ccccc1	20647924	YCPRKXOPCHHSQC-HXUWFJFHSA-N	417.387	3.159	30	40	HGEB	
COc1cc(C2=NO[C@@]3(CC(=O)N(c4c(C)cccc4C)C3=O)C2)ccc1OCC#N	5205105	VXNFIJZPCZNECT-HSZRJFAPSA-N	419.437	3.041	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	5307429	FKTZCBMLUOHNTI-HFJCDAHVSA-N	406.573	3.254	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	6160689	VDTFMOICOZBPAL-MRJHHRETSA-N	406.482	3.235	30	40	HGEB	
C#CCOc1ccc(Br)cc1[C@@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O	6300066	SCLDPKUDOMETDO-UHFFFAOYSA-N	417.263	3.116	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(Cc2ccccc2)c1C	9465813	VIOPHQJARUQRKM-UHFFFAOYSA-N	417.498	3.379	30	40	HGEB	
COc1ccc(Nc2oc(-c3cc(S(=O)(=O)N(C)C)c(C)o3)nc2C#N)cc1	40285740	HRKZHPUZZPFTSI-UHFFFAOYSA-N	402.432	3.117	30	40	HGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(Cl)cc2)C(=O)C(=O)N1CCC(=O)O	102534064	ZFSGCLNBYDDIPV-SELCWUDQSA-N	415.829	3.245	30	40	HGEB	
C=C(C)Cn1nc(C)c(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@@H](O)C4)nc2C3)c1C	257315565	VBYSHWCKGLNGIU-YYDVJCTNSA-N	422.577	3.089	30	40	HGEB	
COc1ccc(-n2c(C)cc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2C)cc1	409208099	AWEUPUINLASBLS-DHRITJCHSA-N	424.480	3.314	30	40	HGEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Br	9311358	IOQDMKCIFMFHBV-UFWORHAWSA-N	423.223	3.140	30	40	HGEB	
C/C(=N\N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O)c1cccs1	12362233	JDFDZBYXBGQZBC-OZKYJTCXSA-N	416.484	3.078	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F	13686337	AGJZUBSTKQTHFP-IBGZPJMESA-N	406.417	3.339	30	40	HGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(O)c3)nc(N3CCCC3)n2)cc1	21964871	APGUYRIISVKQLA-FYJGNVAPSA-N	420.433	3.275	30	40	HGEB	
N#Cc1c(NC(=O)CCN2CCN(c3ccc(O)cc3)CC2)sc2c1CCCC2	57439699	CGRKOMIANSTJAG-UHFFFAOYSA-N	410.543	3.355	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408529645	CUPKQAWEPJCWAL-GFCCVEGCSA-N	404.195	3.190	30	40	HGEB	
O=C1Oc2ccccc2C(=O)/C1=C/NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1	1547211161	QYMNDOHWDOBPRT-QUHSPFQSSA-N	423.446	3.070	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1cccc(Cl)c1	102485383	QIZIVGPDVYJEJQ-WOOAAIBNSA-N	413.905	3.499	30	40	HGEB	
CCc1nnc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)s1	4857774	VDTMPJXXDBENCP-UHFFFAOYSA-N	413.484	3.022	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200084	SSOHBSMLZMYBDC-WNCDHPOCSA-N	416.433	3.120	30	40	HGEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@H]2C)C1=O)c1nc2c(s1)CCCC2	36835239	FHHUXGDUUVSMAG-SPLOXXLWSA-N	416.547	3.042	30	40	HGEB	
Brc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	4477999	JHXBWJYZBUQMER-DEDYPNTBSA-N	416.327	3.281	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1	6498914	URTOGTLCYVIIDU-FQEVSTJZSA-N	410.470	3.484	30	40	HGEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@H](C(=O)Nc3ccccc3)S2)cc1F	4673034	HFSZZDFAKURFPG-FQIOEHTJSA-N	414.462	3.175	30	40	HGEB	
O=C(C1CCN(/C(O)=N/c2ccccc2)CC1)N1CCN(Cc2ccccc2)CC1	82055867	MLUMABGJSSXQSD-UHFFFAOYSA-N	406.530	3.289	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F	13692236	QWNHNWUTMXQLFS-INIZCTEOSA-N	411.414	3.469	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)c(OC)c1OC	20026824	UKQHRFGSXNLRJZ-SFHVURJKSA-N	421.449	3.454	30	40	HGEB	
O=C(Nc1cccc([N+](=O)[O-])c1)OCC#CCOC(=O)Nc1cccc([N+](=O)[O-])c1	1691155	PPCPUPUNPCFGAS-UHFFFAOYSA-N	414.330	3.304	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1	2463644	DEPUGKQLRNCGKM-FZKQIMNGSA-N	416.499	3.472	30	40	HGEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	4681186	BMZCKPBTQPTBLP-GTOLFZDISA-N	401.419	3.114	30	40	HGEB	
CCCCCCn1c(N/N=C(\C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	4730570	PQFNMLXMAPGHQT-ZMOGYAJESA-N	416.913	3.493	30	40	HGEB	
CCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cc(OC)ccc43)c2=O)cc1	9357253	BFSYTUABNLVNAY-YDZHTSKRSA-N	406.442	3.241	30	40	HGEB	
COc1cccc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2Cc2ccncc2)c1O	9423433	AGUZMSJHCBPRLA-AQTBWJFISA-N	422.462	3.224	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OCC)ccc2C)cc1)S(C)(=O)=O	10445260	GFMFOLNBQCLQGQ-UHFFFAOYSA-N	416.499	3.376	30	40	HGEB	
COc1ccc(-c2c[n+](CC(=O)Nc3cc(OC)ccc3OC)c3n2CCC3)cc1	13768927	RLNRUPQMLHYJTB-UHFFFAOYSA-O	408.478	3.053	30	40	HGEB	
O=C(NCCC[C@H]1CCOC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337228	WYQZNNGBPMOYAW-FQEVSTJZSA-N	400.482	3.214	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20357538	LPJXHGNMKDIQPI-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
COc1ccc(-c2noc(CN3CCN(Cc4cc(C#N)ccc4F)CC3)n2)cc1	22828644	JQIVUERRYKKRKT-UHFFFAOYSA-N	407.449	3.074	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505040	SGWBQEXLOCQJNE-ZLLPPBQPSA-N	420.478	3.353	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	260828073	KNBGSICVMXMFNA-IBGZPJMESA-N	411.527	3.409	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	409138605	FHKKNKBMBPWLFU-GZTJUZNOSA-N	409.398	3.261	30	40	HGEB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1cc(Cl)ccc1C#N)C2=O	2653639	OGDKCVKLHUQOOR-FKIZINRSSA-N	402.882	3.287	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C23CC3)cc1Br	4046329	RYZLDYYLFYBHJY-RTUZUJLFSA-N	414.303	3.046	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COc1ccccc1C#N	4846946	APIODKMDWXKLGQ-UHFFFAOYSA-N	413.499	3.059	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc1	5268415	GTPJUETVARXNCR-QVKFZJNVSA-N	416.437	3.186	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(C(F)(F)F)c1	12986746	WPGBPKRKIVDIKB-UHFFFAOYSA-N	411.405	3.428	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N=C2O)cc1OCC	27532027	CKSGPCCYWTUELE-UHFFFAOYSA-N	411.277	3.167	30	40	HGEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c(F)c1	70019313	IBBYHKGIUOXPAQ-UHFFFAOYSA-N	402.325	3.418	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	100201375	OWNXLMORTLNWRE-JDFSFOMBSA-N	403.394	3.242	30	40	HGEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc2c(s1)CCCC2	101221113	BJDQAURHORZGBI-GASCZTMLSA-N	401.532	3.106	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1	102706264	YHKCAJNMQJEOPH-YDJIHCHBSA-N	412.486	3.440	30	40	HGEB	
COc1ccc(CNC(=S)N/N=C/c2cccc([N+](=O)[O-])c2)cc1Br	3187145	LFQAJJRRDVXHPP-VXLYETTFSA-N	423.292	3.364	30	40	HGEB	
COc1cc(C2=NO[C@]3(CC(=O)N(c4c(C)cccc4C)C3=O)C2)ccc1OCC#N	5205108	VXNFIJZPCZNECT-QHCPKHFHSA-N	419.437	3.041	30	40	HGEB	
CCNC(=S)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	14730321	XGYQRXSYOHFVME-UHFFFAOYSA-N	413.526	3.208	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	20438728	NCPKQGKXZFQRIX-OAQYLSRUSA-N	422.481	3.097	30	40	HGEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc1	138551958	IQFWWQZFKNUXPQ-PIOWISPCSA-N	417.512	3.460	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCCCC2)n1	225925555	AWIRWZNAONHOOE-UHFFFAOYSA-N	401.565	3.271	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1	260838529	SNELMDJZJHKSDG-HTAPYJJXSA-N	412.511	3.415	30	40	HGEB	
Cc1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccccc2)cc1Br	829328	IZIMNTLDZJVSBC-QNGOZBTKSA-N	416.304	3.016	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	6785356	GMWCZHVAUPFUNF-LCPUNJGISA-N	423.469	3.358	30	40	HGEB	
Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12773006	UZZADRFLACTVON-UHFFFAOYSA-N	421.906	3.137	30	40	HGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1	13424072	ZLZVHEXREAPOTQ-JEBJBBSMSA-N	411.483	3.453	30	40	HGEB	
COC(=O)[C@H](c1ccccc1Cl)N1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1	14303233	MTUVFFKTVQMTHR-IBGZPJMESA-N	414.849	3.156	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1	20357376	LBNKRXDKBDGRMN-VFNWGFHPSA-N	424.497	3.441	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319335	KUBJMJFLODFANM-CQOSDQHZSA-N	423.604	3.099	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102873535	ZKQORPPGUNLFAE-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c(C)c1	102929893	LNBKKEKSMCYJLG-JBCNATCCSA-N	415.449	3.416	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c(C)c1	113560251	PZFFQFIYCUXWBP-QGZVFWFLSA-N	417.494	3.326	30	40	HGEB	
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118917099	GHPORMLBYXHFAV-BTLWPNANSA-N	416.514	3.240	30	40	HGEB	
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH]c(N4CCCC[C@H]4C)nc(=O)c32)cc1	139088492	UBHMHEFUOIDRGN-RHSMWYFYSA-N	421.501	3.246	30	40	HGEB	
COC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218177871	VKHBTSCVOHSGNW-QYZOEREBSA-N	405.859	3.165	30	40	HGEB	
C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)c2ccccc21	409221681	URXVIGPERTXMTI-NBVRZTHBSA-N	413.433	3.340	30	40	HGEB	
C=CC/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C(\C)c1ccccn1	17836499	PPKSJUNYJCLLNS-ZLJPUFJESA-N	405.483	3.302	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)O)cc1	72191569	SJUJGSPUZFUTOI-UHFFFAOYSA-N	408.483	3.484	30	40	HGEB	
CCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2	73140343	FJZZPCZKBUKGGU-WMZHIEFXSA-N	404.551	3.432	30	40	HGEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(O)cc1	78547237	MRAVDCJHJDQQHJ-FQEVSTJZSA-N	411.454	3.406	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)cc1	408563169	JFOMSWXWSWHZHW-LJQANCHMSA-N	403.360	3.133	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	1465476	KNZVFVIIZWPCNY-CYBMUJFWSA-N	403.573	3.483	30	40	HGEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2Cl)cc1	3295400	CUIRNNSGPFQQJO-INIZCTEOSA-N	400.847	3.280	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	6781919	SXMVBZBPXVTIPT-NRFANRHFSA-N	423.513	3.399	30	40	HGEB	
O=c1[nH]cc([N+](=O)[O-])cc1/C(O)=N/c1nnc(C23CC4CC(CC(C4)C2)C3)s1	32901825	YYIWLWKEFFIXKO-UHFFFAOYSA-N	401.448	3.239	30	40	HGEB	
N#Cc1cnn2c(O)cc(CSc3nnc(NCc4ccc(F)cc4)s3)nc12	40114320	JGRKUGCSKQDLDR-UHFFFAOYSA-N	413.463	3.202	30	40	HGEB	
COc1cc(C/C(O)=N/S(=O)(=O)c2ccc(Cl)s2)cc(OC)c1OC	46928708	SVAXPSRVHYZYJV-UHFFFAOYSA-N	405.881	3.315	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102878287	GVMCAZSOAXIIDD-HVESIFNPSA-N	416.817	3.316	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	225487850	ZWQSAANZDFONQH-UHFFFAOYSA-N	418.490	3.430	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2c(C)cccc2C)S3(=O)=O)cc1	225939397	SNELMDJZJHKSDG-VGSWGCGISA-N	412.511	3.415	30	40	HGEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2ccc(O)c(OC)c2[N+](=O)[O-])S1	408721211	MLWGBUJTVZNGNO-ZROIWOOFSA-N	401.400	3.209	30	40	HGEB	
O=C(/C=N/OCC(=O)Nc1ccc2c(c1)OCO2)Nc1cccc(C(F)(F)F)c1	3285002	LUVWBEXSUMMOHR-GZIVZEMBSA-N	409.320	3.014	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3cccc(F)c3)c2C#N)C1	3541824	UJUIYWCPZRPOLY-ZDUSSCGKSA-N	414.506	3.393	30	40	HGEB	
CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1	16753817	ZFADRDWJLGJHGQ-UHFFFAOYSA-N	424.935	3.378	30	40	HGEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC[C@@H](O)CN1CCN(CCc3ccccc3)CC1)C2	22926442	OYORAXCOEWWKBH-NPJSXQTQSA-N	413.606	3.426	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	36638566	JUQRIOPQBWRCAA-YZBRRQLBSA-N	400.953	3.296	30	40	HGEB	
Cc1ccc(Cn2c(=O)c3sccc3n(CC(=O)c3cccc(C#N)c3)c2=O)cc1	57486223	JHXDFYVCZFXUQK-UHFFFAOYSA-N	415.474	3.336	30	40	HGEB	
CS[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716391	LMEWBKBDZPKPST-ORAYPTAESA-N	409.891	3.004	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)c3occc3COc3ccccc3)CC2=O)cc1	72297330	SBCVJYFNDMHWDT-UHFFFAOYSA-N	415.449	3.215	30	40	HGEB	
Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N[C@H](C#N)C1CCCCC1	72313192	RMURJCSFGMXNGQ-OAHLLOKOSA-N	408.428	3.281	30	40	HGEB	
O=C1C(=O)N(CCO)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102613167	YGODQFLQBCBLQE-UYTDBDHRSA-N	420.234	3.002	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc([N+](=O)[O-])cc1	408739871	BCZKTIULLZHSCU-FRSZACSASA-N	402.819	3.015	30	40	HGEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	4681185	BMZCKPBTQPTBLP-RHNCAKJLSA-N	401.419	3.114	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	5491208	NWCKQFGVDAQNKB-HVESIFNPSA-N	403.793	3.376	30	40	HGEB	
C=CCN(CC=C)C(=O)COc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1	5937222	WLVBXOXZHKWSFU-UHFFFAOYSA-N	414.527	3.400	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	8974469	MHTIBKYAHNECNH-WFJJUKAGSA-N	420.943	3.184	30	40	HGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCCCCC1	12421179	QYFKEZOPXIGVRP-UHFFFAOYSA-N	400.504	3.378	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(-c2cccc(F)c2)c1C	12517315	JMDBXBRTVGCWTR-UHFFFAOYSA-N	421.461	3.459	30	40	HGEB	
O=C(NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1)c1cncc(O)c1	12670818	VMGWSDSNDQJKMS-UHFFFAOYSA-N	404.470	3.015	30	40	HGEB	
C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	12852370	NLBMDXFAFXWCJN-NRFANRHFSA-N	410.380	3.380	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	100301906	TTXFRXHXLOPRKT-RKGFVPAKSA-N	421.384	3.381	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	169331458	QIKAXQVLNLCFNZ-PJVYPAFFSA-N	403.394	3.242	30	40	HGEB	
Cc1nc(Nc2nc(C(=O)NCC(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585295076	ZCWXQRXIQQJNFO-OAHLLOKOSA-N	413.551	3.074	30	40	HGEB	
CC(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@]1(NC(=O)c1ccco1)C(F)(F)F	3629145	WEGDPHICDWBGPJ-LJQANCHMSA-N	406.360	3.216	30	40	HGEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1	22405524	CSZOXKCGJGVJOW-KRWDZBQOSA-N	411.861	3.189	30	40	HGEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)NC2(CCCC2)C1=O	102769714	LVTOHTXDRKEKKO-UZYVYHOESA-N	420.922	3.076	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1	409066905	DCNVXKDVKGFEIY-UHFFFAOYSA-N	406.438	3.142	30	40	HGEB	
CSc1ncccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	2662553	LVMGNAQLUPPCEP-UHFFFAOYSA-N	418.544	3.307	30	40	HGEB	
O=C(O)CCC(/C=N/Nc1ccc([N+](=O)[O-])cc1)=N/Nc1ccc([N+](=O)[O-])cc1	4791961	DDQAWCDWFSMGMY-OZAAWOPNSA-N	400.351	3.234	30	40	HGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1	6787086	CYUNVXNORQIOCE-YDJIHCHBSA-N	410.470	3.218	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9423569	CQSFVEWVAWQBJV-CMQBPOAVSA-N	410.561	3.123	30	40	HGEB	
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2n1	36383364	QNDQAFDPNTUEOI-UHFFFAOYSA-N	408.483	3.266	30	40	HGEB	
O=S(=O)(Cc1ccccc1)N/N=C1\CCCOc2cc(Br)ccc21	84541311	GETMUJSTLBGDEX-KNTRCKAVSA-N	409.305	3.445	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	101062465	KTDSWRWIVZGXGF-DPEHCCBOSA-N	417.215	3.409	30	40	HGEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1	223903753	HZLKGZQIEFZLMN-UHFFFAOYSA-N	414.527	3.371	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1	239135278	KZKKWYQBWMMMGH-JPRZGNOKSA-N	416.433	3.120	30	40	HGEB	aggregator
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)c1	408623534	RRQHZZXKZZMEGH-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cc1Cl	1775971499	QMNGJENFWIWPHC-HNNXBMFYSA-N	421.906	3.095	30	40	HGEB	
CO/N=C/c1ccc(N2CCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	4049814	QEEBOUMSFBGTCJ-FYJGNVAPSA-N	402.838	3.191	30	40	HGEB	
COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)sc1-2	4949950	VUEWGTIRBCKQAY-QFIPXVFZSA-N	410.495	3.488	30	40	HGEB	
CCOC(=O)COc1cc(Cl)c(/C=C2\C(=O)N(CCC#N)N=C2C)cc1OCC	5871900	MWVUPPWHPIVBAU-DHDCSXOGSA-N	419.865	3.196	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC	9311383	NJENYOLMWBMKGT-QINSGFPZSA-N	424.453	3.068	30	40	HGEB	
C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1	72268212	DHVTYPZEQOZJHK-LPHOPBHVSA-N	407.917	3.440	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101309872	OEKLWDHOWOPVBZ-MVWSPQEZSA-N	414.552	3.148	30	40	HGEB	
Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225668970	UGQXLXFANRTXKN-KNKQGSTJSA-N	415.511	3.397	30	40	HGEB	
CCN1CCc2c(sc3nc(SCC#N)n(-c4cccc(OC)c4)c(=O)c23)C1	17981440	BSJJRJXIVFBGMR-UHFFFAOYSA-N	412.540	3.449	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)c1	102723227	SUAWPBREOOHMTQ-GHNGSUTGSA-N	400.500	3.130	30	40	HGEB	
O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccc(Cl)cc1	3425611	RVTVWBZUIDPRSJ-INIZCTEOSA-N	417.874	3.359	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)cc2c1=O	5017284	LWHHPJGSWYHAQV-UHFFFAOYSA-N	415.496	3.412	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)COc3ccccc3C#N)c2C#N)C1	5752854	VGUQJXLCZJQZRO-ZDUSSCGKSA-N	409.467	3.177	30	40	HGEB	
Cn1nc(C(F)(F)F)c(CO/N=C(/N)c2ccc(N3CCCCC3)nc2)c1Cl	96011642	FRVPABNPKLJYGG-UHFFFAOYSA-N	416.835	3.315	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)c(OCC)c2)C1=O	409081548	PWWTYESINQYWPZ-VBKFSLOCSA-N	419.499	3.442	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	44843990	VLUGMPGPQMLOOX-HNNXBMFYSA-N	418.515	3.147	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)[C@H](C#N)C(=O)N3)cc1	19957467	GQVBSRPLFSCEIG-HOTGVXAUSA-N	421.844	3.399	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC	102801230	QACOLBPSUBAUKV-BQHDEFSVSA-N	423.465	3.305	30	40	HGEB	
N#Cc1nc2c(-c3nc4ccccc4s3)c(N)n(C[C@@H]3CCCO3)c2nc1C#N	1747952	JZRBSVNKOPQMEY-NSHDSACASA-N	401.455	3.213	30	40	HGEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2	5095364	WFASQZJDIMSWIS-HNNXBMFYSA-N	411.483	3.421	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3cccs3)n2)n(Cc2ccccc2)c1C	8945594	ZDIJPSQHNVRINQ-UHFFFAOYSA-N	417.498	3.379	30	40	HGEB	
Cn1nc(C(F)(F)F)c(CO/N=C(/N)c2cccnc2N2CCCCC2)c1Cl	96011641	AKOOLZCTAIGLGM-UHFFFAOYSA-N	416.835	3.315	30	40	HGEB	
O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1cccc(Br)c1	408529648	CUPKQAWEPJCWAL-LBPRGKRZSA-N	404.195	3.190	30	40	HGEB	
COc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1S(=O)(=O)N1CCCC1	14686172	YVEIWBZIEPAEIM-UHFFFAOYSA-N	419.890	3.257	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](c2nnc3ccccn23)C1	40011993	HMLFLAXSOJQAIK-INIZCTEOSA-N	400.442	3.313	30	40	HGEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)nnc1C1CCCCC1	4195334	YBDHYMUKTFNFOD-ZDUSSCGKSA-N	419.551	3.122	30	40	HGEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3F)CC2)o1	6754959	BWRLCUBPIGBTJI-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc2c(c1)OCO2	9290032	QLLQYIUIEXBJJJ-UHFFFAOYSA-N	419.466	3.389	30	40	HGEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1cc(Br)c(OCCC)c(OC)c1	13007320	MWDCMRKOYLKRNI-LLVKDONJSA-N	400.269	3.094	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]4CCCC[C@@H]43)CC2)cc1	15612113	ANRZNRQCKSSWKP-RXVVDRJESA-N	415.559	3.140	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102718875	HUBSYOODAGYMOM-WOOAAIBNSA-N	406.394	3.011	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	102891985	FPVOUGDCFKRZTL-JBCNATCCSA-N	408.498	3.457	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102928665	WVLDHOYUEWZWPQ-HVESIFNPSA-N	416.817	3.316	30	40	HGEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225011683	AZHZNELCJKCMHO-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Br)c2)s1	225375332	DHCNGEZDKSMOLU-UHFFFAOYSA-N	422.351	3.388	30	40	HGEB	
COc1ccc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1	943959	OIPYFLDLCGEDKY-UHFFFAOYSA-N	420.436	3.308	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306088	NGYNSDGITACPQQ-SFEXGQDGSA-N	410.536	3.398	30	40	HGEB	
CCOC(=O)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(OC)c1	58161188	MEFBJAHIOPLSIQ-SFHVURJKSA-N	422.890	3.193	30	40	HGEB	
C=CCOc1ccc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)cc1	59139677	PGCYFBQDRZNWPD-UHFFFAOYSA-N	409.511	3.258	30	40	HGEB	
COc1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408537750	XANBGSNRIBYTNF-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
Cc1ccc(-c2nc(SCC(=O)OCCc3ccccc3)[nH]c(=O)c2C#N)cc1	5238327	QKKHGKKMXMBQKC-UHFFFAOYSA-N	405.479	3.495	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2cccs2)cc1OC	18198917	UVIQTFSHOLETCT-CWTRNNRKSA-N	423.498	3.355	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(OC)cc2)cc1	16737196	SQFHONBJYUXZDZ-FQEVSTJZSA-N	411.454	3.055	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)NC3CCC(C)CC3)[nH]c(=O)c2C#N)cc1	31610361	SZITWKBLEYGFHV-UHFFFAOYSA-N	412.515	3.104	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)c1	222357089	LPJCPSTWBLIBFO-NEIMTPKJSA-N	402.406	3.032	30	40	HGEB	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C]4NCCO)no2)cc1C#N	1560404617	UPZXALTWJGZWLW-UHFFFAOYSA-N	403.462	3.471	30	40	HGEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2F)CC1	22405521	CSZOXKCGJGVJOW-QGZVFWFLSA-N	411.861	3.189	30	40	HGEB	
N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCC(=O)NCc1ccccc1	24344440	WNVYPJQWBKUHER-UHFFFAOYSA-N	417.494	3.196	30	40	HGEB	
C#Cc1cccc(NCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1	12527952	JGCRBNZOHJLWOZ-UHFFFAOYSA-N	422.838	3.496	30	40	HGEB	
C[C@H]1CCc2c(sc3ncn(CC(=O)N(CCC#N)Cc4ccco4)c(=O)c23)C1	12934820	ORSUROGJLLXIPF-AWEZNQCLSA-N	410.499	3.118	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3)C2=O)c1	408530445	FKDYJOXWDRLEEQ-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
CS[C@H]1C(C(=O)c2ccccc2Cl)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716384	SGLCAHQIGTXFLP-WLRWDXFRSA-N	409.891	3.004	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1	409369476	OSOSCDANLAGIKI-NFJKTXFASA-N	421.412	3.343	30	40	HGEB	
CC(=O)O[C@]1(C(C)=O)CC[C@]2(C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@]3(F)[C@H](O)C[C@@]12C	263599614	JCWIEVFTUMBMCU-IUWQRJJKSA-N	406.494	3.472	30	40	HGEB	
Cc1cc(C#N)ccc1Oc1ccc(C(=O)N2CCSC[C@H]2c2nn[nH]n2)cc1	1633386589	AQSJDNCHRGVNQZ-KRWDZBQOSA-N	406.471	3.102	30	40	HGEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)C1=O	3528352	RUOVCWRYBWLKEV-XMHVBLFMSA-N	409.442	3.107	30	40	HGEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C1CC1	113561626	KOMFFBNOLGCUSJ-OAHLLOKOSA-N	423.885	3.362	30	40	HGEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	4996593	JJZOINXDVDKCPP-YZNZPZSRSA-N	415.446	3.202	30	40	HGEB	
Cc1nc2ccc(I)cn2c1/C=N/Nc1ccc(Cl)nn1	9086945	FUOJAOYFJVTEBF-OMCISZLKSA-N	412.622	3.137	30	40	HGEB	
CN1CCN(/N=C(/S)N=[P@@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1	25197690	QCAGZLBBCMQPQW-MHZLTWQESA-N	423.567	3.007	30	40	HGEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)ccc1OCC(=O)O	35132612	LOBZKJGASGFCFC-NOWVYUAUSA-N	404.469	3.423	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)s1	225190948	SMKMBGXQRDVFOL-UHFFFAOYSA-N	410.546	3.052	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19592848	YXSBUVNFRPCTHS-HXUWFJFHSA-N	410.489	3.155	30	40	HGEB	
CNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1	4512399	PCVMEYUTOMCHTO-KEBDBYFISA-N	408.321	3.465	30	40	HGEB	
COc1ccc(/C=N/Nc2cc(C)nc(NS(=O)(=O)c3ccc(C)cc3)n2)cc1	4795091	XHCMFRBVLWBZNW-FYJGNVAPSA-N	411.487	3.349	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccccc1Br	408527883	AHBQASQNCNZXNF-ASHKBJFXSA-N	404.264	3.035	30	40	HGEB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1	5612554	MXHDVONMCIJKFB-KZKMUKRCSA-N	414.462	3.175	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19592843	HKRHEPLUDVCQLM-QFIPXVFZSA-N	422.525	3.024	30	40	HGEB	
Cc1cc(C)c(C#N)c(N2CCC[C@H](COc3ncc(Br)cn3)C2)n1	1889124926	RORYJJZMOZTWCD-AWEZNQCLSA-N	402.296	3.418	30	40	HGEB	
CC(C)CCN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(C)(=O)=O	17113073	TWOKNCTYLPMWMI-KRWDZBQOSA-N	416.543	3.105	30	40	HGEB	
Cc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1	22998390	JKBWRBPCDARHAT-UHFFFAOYSA-N	406.511	3.455	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2	102046437	SDQFXHQCWWIPBX-SFHVURJKSA-N	418.409	3.344	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(OC)c1	4019556	SPAZVEMDVPHEKY-SZNDQCEHSA-N	423.465	3.243	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccccn1	5799397	ZQAIBOASDHQIJJ-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\Nc3ccccc3)c3ccccc32)CC1	22079483	BXKBIINWNJQGQQ-DAFNUICNSA-N	406.486	3.082	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2cccnc2)c1	24772885	QUPHYBGHIUNOMC-UHFFFAOYSA-N	407.495	3.393	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O	59418100	DCLFBJUDBDNMRM-BOPFTXTBSA-N	410.401	3.061	30	40	HGEB	
N#CCc1ccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)s2)cc1	64665813	PDLMFLHZVZHAST-UHFFFAOYSA-N	415.290	3.301	30	40	HGEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@@H](C)C2)sc2ccccc21	100825523	YNRZAVOFRIUXOV-MVFCNCFGSA-N	415.584	3.001	30	40	HGEB	
CCCn1/c(=N\C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101173832	BOKQCEMUVAQQBS-MEFGMAGPSA-N	411.465	3.289	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N2C(=O)CSC2=S)cc1Cl	409327996	OYMDOWLCAADMCK-YAXRCOADSA-N	407.300	3.130	30	40	HGEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)OC(C)C	409408149	PRBZTQCEKQEMCK-WWLNLUSPSA-N	419.481	3.042	30	40	HGEB	
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OCc2cn3ccccc3c2C#N)cc1	32895887	MKAJXQLMFCYGCH-UHFFFAOYSA-N	411.483	3.245	30	40	HGEB	
C=CCOc1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)c(C)n3c2=O)cc1	27023089	BUHJUJGGZLVVBN-RCCKNPSSSA-N	416.502	3.128	30	40	HGEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CC1	58145725	ORIRRYLQINAXHB-UHFFFAOYSA-N	416.825	3.339	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1C	2439198	RSKHOWSJOYRMMZ-HXUWFJFHSA-N	422.510	3.122	30	40	HGEB	
O=C(Cc1ccccc1F)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	3430519	UDTKXRMYENDDOX-UHFFFAOYSA-N	403.479	3.258	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1	4148401	UTIKDUCGNWIQFV-LPHOPBHVSA-N	419.524	3.439	30	40	HGEB	
Fc1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c(F)c1	408604226	ULEUJKAVOHDWEJ-VROXFSQNSA-N	403.364	3.437	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	4015870	PYDRQEWGKYTRNL-LQDNNDEMSA-N	424.412	3.345	30	40	HGEB	biogenic
N#CCC[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	195770160	SOEFDSOMYXNNHM-UHFFFAOYSA-N	404.101	3.070	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccccc3)n2)n(Cc2ccccc2)c1C	8325916	MRZQBEFLDCUALT-UHFFFAOYSA-N	411.469	3.317	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2OC)c(C)c1	18145814	ZSWQMZBDHXJZPO-NRFANRHFSA-N	424.497	3.152	30	40	HGEB	
COc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311920	MNPXJRAMEKKLKN-UHFFFAOYSA-N	404.426	3.076	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310544	CQSFVEWVAWQBJV-YTLYVFJMSA-N	410.561	3.123	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(Br)cc1	408742717	XYUPXRQDOLECMT-FVOVHSBVSA-N	402.273	3.216	30	40	HGEB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1	2657973	GTZDENFUSYPAPM-QHCPKHFHSA-N	404.470	3.261	30	40	HGEB	
O=C(C[C@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccccc1Cl	3374645	HDVLIHVCWSYOHW-MRXNPFEDSA-N	417.874	3.359	30	40	HGEB	
N#Cc1ccc2c(c1)[N+]([O-])=C(c1ccc(C3=[N+]([O-])c4cc(C#N)ccc4C3=O)cc1)C2=O	3844968	MFWDULMUPKXHKA-UHFFFAOYSA-N	418.368	3.085	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OC)c1OC	6327897	GLVSORPTMHOGQY-YBEGLDIGSA-N	405.472	3.420	30	40	HGEB	
CCOc1ccc(N(CCC#N)C(=O)CSc2nnnn2-c2ccccc2C)cc1	9257760	JZPYYYYZMRQOJL-UHFFFAOYSA-N	422.514	3.408	30	40	HGEB	
Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)NCCCc3n[nH]c(N)c3C#N)cc12	9714927	OINMFIATSZHEEG-UHFFFAOYSA-N	423.477	3.074	30	40	HGEB	
COc1ccc2c(c1)O[C@H](C)C/C2=N/OC(=O)c1cc(OC)c(OC)c(OC)c1	10041546	MFWABALPSAMNGV-QQQNJIPZSA-N	401.415	3.453	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)c1	19973849	BWRVHWPTHAGLGS-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	32508474	DTMJXTQKKWJNNM-XJUSPUEMSA-N	423.604	3.243	30	40	HGEB	
Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1C[C@H]1CCCO1	84079640	JVFWAQMHDIIYKP-HSZRJFAPSA-N	420.557	3.156	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304251	FXQSLSACKSBXJG-XSAFGROZSA-N	414.980	3.373	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312830	PQUQWGCFPCJGSR-CQOSDQHZSA-N	400.525	3.219	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3Br)C2=O)c1	408536158	QADIXMFPOWXWHH-CYBMUJFWSA-N	400.232	3.359	30	40	HGEB	
CCOC(=O)Cc1csc(/N=C(\O)NC2(C(F)(F)F)Oc3ccccc3O2)n1	1099163	XDUUHYPIANDGON-UHFFFAOYSA-N	417.365	3.071	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@H](c2ccccc2)C2CC2)CC1	11217251	JYIVKGIUSVEEGI-JOCHJYFZSA-N	423.538	3.226	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2cccc(C(=O)OCC)c2C)cc1)S(C)(=O)=O	13676708	NAVAYCDKWGPEIM-UHFFFAOYSA-N	416.499	3.376	30	40	HGEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccn2)C1	19014226	JKAXWMJSKHWITB-SANMLTNESA-N	410.521	3.328	30	40	HGEB	
CCOC(=O)c1cc(CC)sc1NC(=O)CO/N=C/c1ccc(OC)c(OC)c1	23658414	BQQGVOFBXOCTCH-SRZZPIQSSA-N	420.487	3.494	30	40	HGEB	
COCc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1C#N	27519359	KHBUCBCVYDUQDP-FBCYGCLPSA-N	420.223	3.230	30	40	HGEB	
CCOc1ccc(CCNC2=C(NC(C)=O)C(=O)c3ccccc3C2=O)cc1OCC	100125602	JWWUTRLAYJCQOU-UHFFFAOYSA-N	422.481	3.043	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)cc(C)cc21	100893760	CBANVRZKPONOLL-VHXPQNKSSA-N	417.490	3.347	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225011916	JBEGXHFFNRYRDK-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	408855722	GUPDFWKZZXRMFP-LSFURLLWSA-N	423.385	3.240	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc(Oc2ccc([N+](=O)[O-])cn2)c1	409353566	NKSZCLDBJGAIAD-UHFFFAOYSA-N	403.354	3.080	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1	409409980	YCEWBEIBNOLLFK-GNTOHDJUSA-N	404.451	3.448	30	40	HGEB	
CCOC(=O)N[C@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F	2277843	QRNKZGOCNUELPG-OAHLLOKOSA-N	407.414	3.470	30	40	HGEB	
CCCn1/c(=N/C(=O)c2ccc(F)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	2400814	YYSIHISDUHGWBE-NHFJDJAPSA-N	415.428	3.120	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	5799808	LLAHOBXYJROYBD-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1	102170282	JCFJHUKJFCRKIP-JBCNATCCSA-N	423.513	3.100	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	223674738	LXLVEQSELMRSBG-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
C=CCOc1cccc(NS(=O)(=O)c2nnc(NC(=O)c3ccccc3)s2)c1	223883250	TWLOBGOBFKNVFL-UHFFFAOYSA-N	416.484	3.156	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OCC)cc2)cc1	224608120	VOESJIXSACAILC-UHFFFAOYSA-N	419.499	3.409	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(Br)c3)C2=O)c1	408537982	YBTQWIFHHVDHTL-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
C[C@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)C=O	1569996996	ZPXQZXLACNQJND-UFINYTCYSA-N	408.897	3.205	30	40	HGEB	
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	10326557	AUUZMXRWZHTAKQ-ZDUSSCGKSA-N	421.906	3.208	30	40	HGEB	
O=C1/C(=N\c2ccccc2)c2cc(Br)ccc2N1CN1CCOCC1	13382069	SPORIAAMPQHGNF-UZYVYHOESA-N	400.276	3.206	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1	17196390	XYHXJTSZPXBVFO-NRFANRHFSA-N	424.497	3.239	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1cccc(OCc3ccccc3)c1)c1c([nH]c(=O)[nH]c1=O)N2	18199472	VDHLGTGMRULUID-LJQANCHMSA-N	415.449	3.207	30	40	HGEB	
COC1=C[C@@H](/C=N/Nc2ccc([N+](=O)[O-])cn2)CC=C1Oc1ccc([N+](=O)[O-])cn1	32189151	ANPQVFBAKALCGI-NLTBIBMSSA-N	412.362	3.204	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCCOc3cccc([N+](=O)[O-])c3)nnc12	40122840	GJNAKXJHMRJSNY-UHFFFAOYSA-N	423.454	3.310	30	40	HGEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc([N+](=O)[O-])c1	408534936	MZDHRJRZRYRYNO-AWEZNQCLSA-N	420.303	3.215	30	40	HGEB	
Clc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1Cl	408728241	XVTAMPKFXAMDPY-CIAFOILYSA-N	422.320	3.061	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3[C@H](C)CCC[C@H]3C)nnc12	3311855	HCWJARTXVONOBW-HUUCEWRRSA-N	411.531	3.112	30	40	HGEB	
CC(=O)Nc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	5006029	BPNPIDROGRVFEF-XQNSMLJCSA-N	422.537	3.257	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5307186	PTIMZGIUDIRISO-IOGQSSPCSA-N	424.563	3.393	30	40	HGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(Br)c([N+](=O)[O-])c1	9508925	UBMITXOIBPSVDZ-UHFFFAOYSA-N	410.205	3.086	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(F)cc2)cc1	19973515	PNYNYZSKTBBKQF-LJQANCHMSA-N	413.401	3.277	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32503065	VQXQVCHGBMOPKE-BAHNNNCDSA-N	423.604	3.180	30	40	HGEB	
CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1	32870720	DHBFYWMOMOKCJU-GJZGRUSLSA-N	403.548	3.348	30	40	HGEB	
N#Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc3ccccc3c2=O)cc1	45619729	DZVPFOUIGWQDLP-UHFFFAOYSA-N	404.495	3.362	30	40	HGEB	
CCn1c(=O)c(/C=C/C(=O)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21	100192801	RUGYOUXJCUHSKE-OUKQBFOZSA-N	416.433	3.181	30	40	HGEB	
O=C1C(NCc2ccccc2)=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc21	102231699	UQPSJGLVHXNDQT-UHFFFAOYSA-N	418.474	3.046	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	169305511	YTLXKLVBJVXWPN-DFMBENPHSA-N	403.394	3.242	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1cccnc1	1068149	VMIPZCOHVYCYJH-UHFFFAOYSA-N	423.498	3.434	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	4335313	NAQBCRAHCFNUMH-YOSPKHMWSA-N	407.344	3.251	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)ccc1O	5245912	GYRYIMONVUTSFA-YEJXKQKISA-N	404.426	3.114	30	40	HGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(O)cc3)c2c1	8024141	PBELYEMCOBORCG-OAQYLSRUSA-N	406.438	3.409	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3cccnc3)o2)cc1	12421058	ZQBZPMHWJSHEKD-UHFFFAOYSA-N	411.487	3.251	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100200093	SSOHBSMLZMYBDC-ADHWOQABSA-N	416.433	3.120	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102868366	PPARZWJJTZCXKU-BCTIHFFESA-N	408.410	3.196	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccncc1	102869940	NOYODMYIXVTPMD-NHFXJNLRSA-N	410.470	3.327	30	40	HGEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc([N+](=O)[O-])c1	408534940	MZDHRJRZRYRYNO-CQSZACIVSA-N	420.303	3.215	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(F)cc1	408739983	CDXFFAWZJXMBCP-UMXKZIAQSA-N	420.263	3.355	30	40	HGEB	
Cc1cc(C)n(-c2cc(N3CCN(c4nc5ccccc5cc4C#N)CC3)nc(C)n2)n1	1889237978	NMKLYLMZTHEAFZ-UHFFFAOYSA-N	424.512	3.334	30	40	HGEB	
CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccccc3O)cc2)s1	5345212	PWPOHRLMFAGZCI-WOJGMQOQSA-N	404.473	3.194	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19593178	DHHWSNPYSODBRU-QHCPKHFHSA-N	406.526	3.406	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N(C)Cc1ccc(Cl)c(Cl)c1	40115391	OJAJLLHSXHDOBH-UHFFFAOYSA-N	404.257	3.123	30	40	HGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(Cl)c([N+](=O)[O-])c1	100512607	GBJYOXFTCRARRQ-XDJHFCHBSA-N	402.754	3.347	30	40	HGEB	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c2nc(-c3ccccc3)c(C#N)c(=O)n12	624470	LAWPXLKXBOJOJS-UHFFFAOYSA-N	419.828	3.249	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)c1	2330022	CRSUXYCHOBWEKA-FQEVSTJZSA-N	422.510	3.122	30	40	HGEB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1	2619672	MLUQWCQOMGOMBI-QHCPKHFHSA-N	404.470	3.261	30	40	HGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Br)c1O	8435118	ZXCCHHIRLYXLTK-FRKPEAEDSA-N	411.168	3.426	30	40	HGEB	
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1	11400102	LZQZFYROXVTFSC-MRXNPFEDSA-N	413.499	3.139	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)OCc3ccc(C#N)cc3)CC2)cc1C	12884699	UYCAUMVMHDOKOS-UHFFFAOYSA-N	412.511	3.319	30	40	HGEB	
Cc1nn(C)cc1/C=N/N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	13692369	BBQRRPNAGUIOGY-QPJQQBGISA-N	412.906	3.052	30	40	HGEB	
Cc1nc(C)c(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)o1	19559377	NZPXDNNBWZSVLA-UHFFFAOYSA-N	420.513	3.407	30	40	HGEB	
Cc1nnc(C)n1/N=C/c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	55190549	TVEFDZMNGQMNHZ-HZHRSRAPSA-N	419.489	3.008	30	40	HGEB	
COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318742	LSVJOVRKUPKVMV-JDGZLABWSA-N	422.572	3.267	30	40	HGEB	
CN1C(=O)/C(=C/c2cc3cc4c(cc3nc2O)OCO4)S/C1=N/c1nccs1	102749660	OFIHLGSKPVHOJA-HBMBVDDNSA-N	412.452	3.359	30	40	HGEB	
COc1cc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@]2(C#N)C(=N)O4)cc(OC)c1OC	2204066	JFKOSSLZVNLEAR-OJAWGZOXSA-N	422.441	3.221	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccncc1	102872562	ATCASNJNRNGUMU-LFVOPCPISA-N	413.905	3.499	30	40	HGEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC	59139901	HGNGZFLHVCLZNR-UHFFFAOYSA-N	423.332	3.175	30	40	HGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1	27297741	IYZMLFHEYHZEHM-AWEZNQCLSA-N	418.419	3.309	30	40	HGEB	
COCCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12	2250096	RPTAQFXSQKRMJZ-VULFUBBASA-N	416.485	3.124	30	40	HGEB	
N#Cc1ccc(Cl)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408536623	SGXQCKPCLFXQTK-CQSZACIVSA-N	401.209	3.467	30	40	HGEB	
N#C[C@H](c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1	95399694	DKYWYJWGCLZSHO-QGZVFWFLSA-N	404.392	3.045	30	40	HGEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3C)c(=O)c2C#N)cc1OC	409200370	RPYOLEPWBYKDTE-NTMALXAHSA-N	417.421	3.298	30	40	HGEB	
N#Cc1c(F)cccc1-n1ccc(NC(=O)NC2CCN(Cc3ccncc3)CC2)n1	541924467	PXCIJUXDNBYEOX-UHFFFAOYSA-N	419.464	3.064	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634668	UVSZOUCAZNPFDL-INGRWJPNSA-N	407.344	3.395	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cc1	225927986	VZYRXSSPXVEDGU-UHFFFAOYSA-N	422.453	3.120	30	40	HGEB	
O=C1C(Nc2ccc(Cl)cc2)=C([n+]2ccccc2)C(=O)N1c1ccc2c(c1)OCO2	2388169	VVLIXOGXFLIRLI-UHFFFAOYSA-O	420.832	3.210	30	40	HGEB	
C[C@H](c1ccccc1)n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	2619752	VWQPJNMNOYBHLJ-MRXNPFEDSA-N	406.511	3.470	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2Cc2cccnc2)c1	102749401	LBVWJJFZSXLIIQ-YDJIHCHBSA-N	418.453	3.052	30	40	HGEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1)C1=C(N2)c2ccccc2C1=O	3646526	CNPCTLLENUOEAJ-OAHLLOKOSA-N	405.841	3.375	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1	408550975	GMAHBTDPPYXILF-UHFFFAOYSA-N	414.405	3.187	30	40	HGEB	
Cc1ccc(Cl)c(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1	32827917	FCQUEFQUXSPARY-UHFFFAOYSA-N	423.904	3.416	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)COc2ccc(C)cc2)cc1)S(C)(=O)=O	218391481	JMVQXAQSGJKXMK-KRWDZBQOSA-N	402.516	3.144	30	40	HGEB	
COc1ccccc1[C@H](CNS(=O)(=O)c1ccc(Cl)c(C#N)c1)N1CCCC1	48331845	BUXIQQIGHRYKIV-IBGZPJMESA-N	419.934	3.336	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2\C(=N)N(c3ccccc3)N=C2C)c1	15906335	KXGBIURSCOQIKG-KNODSWFNSA-N	412.519	3.358	30	40	HGEB	
C[C@@H]1CCCN(C(=O)C2CCN(C3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C1	1390299	FBVSLHAYRATGBC-CQSZACIVSA-N	400.906	3.487	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11548205	IDRAUBHNEYGGFB-JLCFBVMHSA-N	412.465	3.100	30	40	HGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1	4333567	UGPJUWSGMBRQBQ-NHFXJNLRSA-N	408.454	3.039	30	40	HGEB	
Cc1cc(C)n2nc(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)nc2n1	6758470	UZJLKRMTKSCGEZ-UHFFFAOYSA-N	413.485	3.261	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1Cl	96336443	CDIAEPPHZLFZEP-MRXNPFEDSA-N	408.237	3.270	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccncc1	19972614	SWKDMCAXFFPLAU-NRFANRHFSA-N	423.513	3.319	30	40	HGEB	
COc1cc([C@@H]2c3ccc(N)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC	85409441	UZHFJHIMAFRNMD-QGZVFWFLSA-N	419.441	3.012	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(=O)n(Cc2ccc(-c3ccccc3C#N)cc2)c1	23435514	CUJMAHDPPWCSLT-UHFFFAOYSA-N	421.522	3.466	30	40	HGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(Cl)c1OCC(=O)O	409086957	SEXMWEYZCBJIRB-CNHKJKLMSA-N	424.753	3.074	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32503066	VQXQVCHGBMOPKE-YYWYVRDCSA-N	423.604	3.180	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2	224842454	MADOIOPXQJDKCY-UHFFFAOYSA-N	423.874	3.279	30	40	HGEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)c1	222604143	BDIUKRPYIYORHH-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
COC(=O)COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1	1531383271	DMGAGUWKAPCFIS-MFKUBSTISA-N	413.433	3.498	30	40	HGEB	
C#CCOc1cccc(CN2CCC(c3nc(-c4cccnc4)cc(=O)[nH]3)CC2)c1	19014283	TVNGCHDPBUYDFY-UHFFFAOYSA-N	400.482	3.224	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccnc(Cl)c1	21030538	GYXVKKMGKDNXLN-UHFFFAOYSA-N	406.895	3.238	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccnc1	5564221	NAWCHYGPAKNFFV-WOOAAIBNSA-N	413.905	3.499	30	40	HGEB	
COc1ccc(/C=N/OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OCc1ccccc1	20858549	GZRJFEAKIDFXOE-JLKHPYNNSA-N	412.486	3.261	30	40	HGEB	
Cc1ccc(C)c(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	44844648	GCSIAVWHJUZBRJ-MDZDMXLPSA-N	400.500	3.133	30	40	HGEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccco3)s/c2=C(/C#N)C(=O)C(C)(C)C)cc1F	96920477	UYTPNOLWMUFFDG-JKQFEJLOSA-N	410.470	3.058	30	40	HGEB	
CNC(=O)C(C#N)(Cc1cc(C(C)=O)ccc1OC)Cc1cc(C(C)=O)ccc1OC	3418456	KEPWYQITZZSBAV-UHFFFAOYSA-N	422.481	3.150	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	5006518	ILBKUKZFXWRJRI-XNTDXEJSSA-N	410.813	3.027	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1	6187667	DGOWRSKIBXWCKW-NHFXJNLRSA-N	410.470	3.218	30	40	HGEB	
COc1cc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Cl)cc2)cc(OC)c1OC	16741647	DFBCDTXPBJQOPD-MRXNPFEDSA-N	403.818	3.232	30	40	HGEB	
COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(C#N)cc3)o2)cc1OC	19929172	AFKTXDRAQHFCJW-UHFFFAOYSA-N	410.455	3.280	30	40	HGEB	
N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1	20533826	LVBWKIDABWWOTC-UHFFFAOYSA-N	414.465	3.138	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505601	DPVASUMRVSIWEM-YZSZHRGGSA-N	402.488	3.002	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1Cl	70462151	WVACUPMFVNYKRL-UHFFFAOYSA-N	400.822	3.091	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C/c2ccc(F)cc2)c(=O)n1Cc1ccccc1C#N	97993954	SZJZAVPQWYLAJU-AVJMSUBASA-N	420.509	3.193	30	40	HGEB	
CCCn1/c(=N\C(=O)c2ccccc2F)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919047	CAAVZHYWCQLNCT-OOAXWGSJSA-N	415.428	3.120	30	40	HGEB	
C=CCOc1c(/C=C(/Sc2n[nH]c(CC)n2)C(=O)O)cc([N+](=O)[O-])cc1OC	408632510	QQHPCQYKARNAGG-MDWZMJQESA-N	406.420	3.067	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OCC	409214667	ZKXVOGDNENANJO-WQRHYEAKSA-N	418.515	3.459	30	40	HGEB	
Cc1cc(N=c2cc3ncccc3c(N[C@H]3C[C@@H]4CC[C@H](C3)N4CCC#N)[nH]2)n[nH]1	1911570344	DADAEARVGOQWHV-OSYLJGHBSA-N	402.506	3.148	30	40	HGEB	
N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)CC2=O)cc1	1487293	WZMXYZAFOUYBRH-UHFFFAOYSA-N	405.889	3.305	30	40	HGEB	
CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)COC(C)=O	1680919	ZMUYLMWCKGEYRU-NHYVCAMTSA-N	418.530	3.007	30	40	HGEB	
Cc1cc(C(=O)C[N+]23CCN(CC2)CC3)c(C)n1-c1ccc(Br)cc1	12550914	RXDZUJZHGZIWFU-UHFFFAOYSA-N	403.344	3.185	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101309876	OEKLWDHOWOPVBZ-CKVSNKFESA-N	414.552	3.148	30	40	HGEB	
C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1S[C@H](C)C(=O)NC(N)=O	12909985	RYPLPBHAWRVIEU-CYBMUJFWSA-N	417.535	3.016	30	40	HGEB	
N#Cc1c(N2CCOCC2)nc(N2CCCCC2)c2c1CCN(Cc1ccccc1)C2	13510429	NVUOJIDQSKAGOW-UHFFFAOYSA-N	417.557	3.338	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)o1	6160948	LFFUSSRDWUKBPT-UGUUBBIDSA-N	424.497	3.285	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc1OC	18198460	UTVWWQPLKMOBMI-QRQCRPRQSA-N	418.453	3.417	30	40	HGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)ccc1OCC#N	409217387	CFGJMODFHUBLCO-MFVBVHDHSA-N	418.471	3.366	30	40	HGEB	
CCOc1ccc(N/C(=N/c2nc(C)c(C)c(=O)[nH]2)NC(=O)c2ccccc2)cc1	2401348	BIVMHTBGQRQNQK-UHFFFAOYSA-N	405.458	3.315	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1O	12347973	QZKRGKVNFIICFJ-IBGZPJMESA-N	403.438	3.444	30	40	HGEB	
C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)c1	20460978	QKBBUIPLUDLXRT-UHFFFAOYSA-N	400.500	3.429	30	40	HGEB	
COc1cc(/C=N/N2C(=O)/C(=C\c3ccc(O)c(OC)c3)SC2=S)ccc1O	3193245	QRXJESGCFINSFY-NOPJRILXSA-N	416.480	3.350	30	40	HGEB	
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(=O)O	409155422	RCQSEKBLVNMTBU-GIJQJNRQSA-N	424.434	3.267	30	40	HGEB	
COc1ccc(Nc2[nH]nc(NS(=O)(=O)c3ccc(OC)cc3C)c2C#N)cc1	95944015	FMWYVYVJLGTDIW-UHFFFAOYSA-N	413.459	3.151	30	40	HGEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC#N	409215114	WRYDRSKDICLOSU-YVLHZVERSA-N	418.471	3.223	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1	409207418	WPJRTNMACRAORH-DHZHZOJOSA-N	402.366	3.189	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	19898770	XTIAFXZJBDZMPC-JOCHJYFZSA-N	420.509	3.214	30	40	HGEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC	12407575	FWVONBJWWRKNIY-MRXNPFEDSA-N	400.435	3.317	30	40	HGEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2CCc3ccccc32)sc2ccccc21	100825507	LTRXJZMOOWFIMM-FCQUAONHSA-N	421.547	3.086	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@@H](c1ccc(F)cc1)c1cccs1	40115133	KKUCGZPNYOGGJL-IBGZPJMESA-N	421.457	3.264	30	40	HGEB	
COc1ccccc1N1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCC#N)cc23)CC1	40285885	GYSPJOHRINAFDB-JOCHJYFZSA-N	420.469	3.027	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)c3nnc(-c4cccs4)o3)cc2C1=O	6847503	HSSKJTXKBKVCSA-LLVKDONJSA-N	409.423	3.498	30	40	HGEB	
COc1ccc(SCC(=O)Nc2sc3c(c2C#N)CCN(C(C)=O)C3)cc1	10219218	ZLVYHNPTMDBNEF-UHFFFAOYSA-N	401.513	3.264	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)c1nn(-c2ccc(F)cc2)c2c1CCC2	11548210	IDRAUBHNEYGGFB-RCDICMHDSA-N	412.465	3.100	30	40	HGEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(C)cc1	13941998	BRXZBJSUCCJYIZ-ZRWQFTNJSA-N	424.482	3.034	30	40	HGEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OC	32074766	YCWZFYKBQMSJFQ-HNNXBMFYSA-N	419.441	3.124	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505045	HJZGVHXVAYMZNA-NWCBFNCISA-N	420.478	3.497	30	40	HGEB	
O=C1C(=O)N(CCO)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(Br)cc1	102798699	CATLCVLHXJSYER-UYTDBDHRSA-N	420.234	3.002	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102888666	KKKGATNDSCVBMX-JBCNATCCSA-N	424.497	3.164	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	102891852	ZIQMJNJBOYZGAK-JMVURQKYSA-N	411.454	3.370	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC	409178474	KBFPLXLRVFEWGG-AQTBWJFISA-N	424.503	3.253	30	40	HGEB	
CCCCc1ncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1	585294808	VCTWVNWRRZEPHQ-HXUWFJFHSA-N	402.506	3.890	30	40	HGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1F	102740525	FQDMWIVZOCZAGB-WOOAAIBNSA-N	406.417	3.183	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1	102752316	XGSDRRRZVRWWOM-UYTDBDHRSA-N	412.471	3.061	30	40	HGEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(OC)cc2)S(C)(=O)=O)cc1	222604029	WDLTYCSWHICTFQ-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(C)c3)n2)o1	223686042	SQXBQOBHZXSYCM-UHFFFAOYSA-N	410.455	3.490	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)cc1	225784495	GQXJTVZYTBZBPC-UHFFFAOYSA-N	408.907	3.305	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OCC	409067593	FUWBICUFKDEQKN-LDADJPATSA-N	422.437	3.194	30	40	HGEB	
COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409282664	PEMYGOLNRTYAHD-UHFFFAOYSA-N	417.219	3.266	30	40	HGEB	
CCc1ccc([C@@H](C#N)NC(=O)[C@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)cc1	569034858	GJEMIFNKNSLAAW-FCHUYYIVSA-N	406.461	3.298	30	40	HGEB	
Cc1cncc(COCC[C@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)c1	575403732	JIYTYNZKXVHDEB-IBGZPJMESA-N	405.498	3.490	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@H](C)N(C)C)n1-c1ccc(F)cc1	2664404	AKDVXQPHUDMGMF-XOBRGWDASA-N	418.542	3.176	30	40	HGEB	
CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2cccnc2)cc1	2619623	LKSPMUQTLYHIMO-UHFFFAOYSA-N	422.514	3.192	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[C@H](C#N)C(=O)N2c1ccc(C)cc1	103622059	IMMSKUJOKCQJQI-SFHVURJKSA-N	411.483	3.026	30	40	HGEB	
CCOC(=O)/C(=N\Nc1ccccc1Cl)N1CCN(c2ccccc2OC)CC1	12512534	JSAJHEAIPIKSJW-HIXSDJFHSA-N	416.909	3.459	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	5565254	CYHRAGHBKCOFRE-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
CN1C(=O)C(/C(=N\CCc2c[nH]c3ccc(F)cc23)c2ccccc2)C(=O)N(C)C1=O	16957091	MZNVEJHJAKSSKK-QQTULTPQSA-N	420.444	3.005	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(Cc2cccs2)c1C	9910395	MBDVXRNRYYGMOV-UHFFFAOYSA-N	423.527	3.440	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1OC	8109949	SSTBYZQPDRUGPR-ATVHPVEESA-N	416.499	3.091	30	40	HGEB	
CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/N=C(\S)Nc1ccccc1OC	16958455	KNMDROZFFPZCQM-FYWRMAATSA-N	424.482	3.243	30	40	HGEB	
C/C(=N/NC(=S)Nc1cccc2cccc(S(=O)(=O)O)c12)c1ccccn1	5502923	ZQYZRZQSDSIZFD-MTJSOVHGSA-N	400.485	3.192	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(C(C)=O)cc2)sc2cc(S(C)(=O)=O)ccc21	100874473	HAUSZWWGTKMHIL-MRCUWXFGSA-N	414.508	3.236	30	40	HGEB	
CC(C)C[C@]1(C(=O)C[n+]2cc(Br)cc(Br)c2)CCC(=O)O1	1834536	RRGDUODYKDTUGY-HNNXBMFYSA-N	420.121	3.190	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC	4739015	RBRPVGRYLFOCLC-ATVHPVEESA-N	408.479	3.400	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1	6658753	QKWSYBFPWLSBEI-PQKGRCELSA-N	405.328	3.005	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	6787102	WRAPKCFJUGOBFH-SELCWUDQSA-N	400.500	3.130	30	40	HGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCOCCO)cc1	9243849	QFICHVZIGIQSGF-LJQANCHMSA-N	415.511	3.459	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccc(CN2CCCCC2)cc1	10456857	OFJTZUBDBSWMOL-UHFFFAOYSA-N	406.530	3.098	30	40	HGEB	
O=C(Cc1ccc2c(c1)CCCC2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14022171	IYURCVAGFLUYAY-UHFFFAOYSA-N	411.527	3.217	30	40	HGEB	
O=C(O)COc1ccccc1[C@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2ncnn21	18196339	WGFNJWQEANEFPZ-ODXCJYRJSA-N	422.466	3.219	30	40	HGEB	
O=C1/C(=C/NCc2ccccn2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21	20575612	KMMLSBLHLRCTHI-AQTBWJFISA-N	411.508	3.307	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(C4CCCCC4)CC3)C(=O)O[C@@H]1C2	20611907	SCGHGLMSEZUDQE-IRXCLELFSA-N	416.606	3.464	30	40	HGEB	biogenic
O=S(=O)(N=C1C=CC(=NS(=O)(=O)c2ccc(Cl)cc2)C=C1)c1ccccc1	26770040	ZRUQWDPQIXKBNW-UHFFFAOYSA-N	420.899	3.426	30	40	HGEB	
N#Cc1cccc(NC(=O)CS(=O)(=O)Cc2coc(-c3ccc(Cl)cc3)n2)c1	40070251	RJWBHRCIOBMHEV-UHFFFAOYSA-N	415.858	3.420	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Br)cc2)C1=O	408530364	FDPQYTHECWYPBF-CYBMUJFWSA-N	416.231	3.059	30	40	HGEB	
COc1ccccc1C/N=C/[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408531522	GZOLQNXIKFOTQL-OWLNGIFZSA-N	419.359	3.184	30	40	HGEB	
O=S(=O)(OCCOS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1665734	ZZMXHSQUJPNMFG-UHFFFAOYSA-N	411.284	3.104	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1	102801773	WEJWFJQTKOCPNX-HVESIFNPSA-N	416.271	3.253	30	40	HGEB	
COc1ccc(C(=O)c2coc3c2C(=O)C(=O)C(Cl)=C3C(C(C)=O)C(C)=O)cc1	103609513	LFCYEPMRJGDGRK-UHFFFAOYSA-N	414.797	3.029	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OCCC)cc2)C1	4419116	YEGPJHKHDIMQHW-KRWDZBQOSA-N	421.497	3.383	30	40	HGEB	
CC/N=C1\S/C(=C\c2ccc(OCC(=O)O)c(Br)c2)C(=O)N1CC	408850049	DRXLHXPTGUDAOZ-XBLVXMFCSA-N	413.293	3.225	30	40	HGEB	
C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409126743	BXMIEXLHUFRUDZ-HNNXBMFYSA-N	422.264	3.470	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1c(F)cccc1F)OCO3	35311329	TXYWQQPSFQUUQC-UHFFFAOYSA-N	410.380	3.345	30	40	HGEB	
CCCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OC	224119635	AXGGTKLFLIJJHH-IZZDOVSWSA-N	401.200	3.405	30	40	HGEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)CC1	20646557	LYUCJLQDQUXVMJ-LPYMAVHISA-N	403.482	3.248	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccncc1	2349572	MKJRCBSCFIIHSA-UHFFFAOYSA-N	411.487	3.274	30	40	HGEB	
CCCOC(=O)c1ccc(N/C=c2\c(C)c(C#N)c3nc4ccccc4n3c2=O)cc1	5615500	JATXEWTXPQPZEB-XMHGGMMESA-N	412.449	3.164	30	40	HGEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC#N	9233064	NHFFUFQMXDUGMS-PDGQHHTCSA-N	423.450	3.273	30	40	HGEB	
COc1ccc(-c2n[nH]c(/N=C(\O)[C@H](C)NC(=O)/C=C/c3ccccc3)n2)cc1OC	13002675	VTEZYZLHLSVELP-TZIYXEQSSA-N	421.457	3.295	30	40	HGEB	
N#Cc1ccc(CN2CCN(CCC(=O)Nc3ccnn3C3CCCC3)CC2)cc1	28879581	OZFRLNZQOKKOTN-UHFFFAOYSA-N	406.534	3.016	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2cccc3ccccc23)sc2cc(S(N)(=O)=O)ccc21	100874829	HWCDRHMQUUTYMJ-LNVKXUELSA-N	423.519	3.431	30	40	HGEB	
CC(=O)O[C@]1(C(C)=O)CC[C@]2(C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@]3(F)[C@H](O)C[C@]12C	263599616	JCWIEVFTUMBMCU-PZSZKOGDSA-N	406.494	3.472	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)CC#N)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1	408562859	FXRJVZAHKULCAG-CYBMUJFWSA-N	411.277	3.367	30	40	HGEB	
N#Cc1cnc2c(Cl)cccc2c1N1CCC[C@@H](CNS(=O)(=O)C2CC2)C1	1655540089	OQHDSXJLEXGMIQ-ZDUSSCGKSA-N	404.923	3.058	30	40	HGEB	
CCOC(=O)c1nnn2c1nc(Sc1nc(C)cc(C)c1C#N)c1ccccc12	4661165	IPBBLHFZLMCLSK-UHFFFAOYSA-N	404.455	3.489	30	40	HGEB	
C=CCOc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1OC	5526674	QUMHCWUSXFVUBN-XQNSMLJCSA-N	423.521	3.091	30	40	HGEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(-c3ccco3)n[nH]2)c(C#N)c1C	409272155	LZBACPLVBYHMMV-UHFFFAOYSA-N	417.472	3.214	30	40	HGEB	
N#Cc1c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)sc2c1CCCC2	5603484	VWFFSYLPEUQLGL-UHFFFAOYSA-N	412.471	3.496	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)s1	16008220	HKFCLFWDEKDWHT-UHFFFAOYSA-N	424.573	3.161	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1	104220730	JVTATFOSDZREDY-YDJIHCHBSA-N	410.470	3.245	30	40	HGEB	
COCCCn1c(=O)c2ccccc2n2c(SCc3ccc(C#N)cc3)nnc12	12046542	RXBAQAVPQNJQPJ-UHFFFAOYSA-N	405.483	3.245	30	40	HGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccccc1	17147592	HSPWISAOGZUHPE-NRFANRHFSA-N	418.497	3.173	30	40	HGEB	
C=CCn1c(SCCCN2C(=O)NC(C)(C)C2=O)nc2cc(Cl)ccc2c1=O	32915334	QHULOBPIWKVEDM-UHFFFAOYSA-N	420.922	3.049	30	40	HGEB	
Cc1ccc(C(=O)[C@@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1C	54727957	SNJSWGYOAUKDST-HXUWFJFHSA-N	401.470	3.211	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1cccc(F)c1)C3=O)CN(CCN1CCOCC1)CO2	94156261	YJYKEXDNWDGCAW-MTJSOVHGSA-N	424.472	3.234	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)o2)cc1	102862069	NSOYCWPEFLZXRZ-JBCNATCCSA-N	424.497	3.040	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1	225681392	JMIDEAYIDMPJLC-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
COc1cc([C@@H]2C[C@@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1	2626637	USHPBDHXNSDZGI-CVDCTZTESA-N	410.445	3.269	30	40	HGEB	
CC(C)OC(=O)c1c(NC(=O)C[n+]2ccc(N(C)C)cc2)sc2c1CC[C@H](C)C2	3451919	DMXULHMGLNKYGE-HNNXBMFYSA-O	416.567	3.430	30	40	HGEB	
COc1cc(/C=N/Nc2nc(C)cc(=O)[nH]2)ccc1OC(=O)c1ccc(Cl)cc1	4422838	CTNHIIJCVRTANB-SSDVNMTOSA-N	412.833	3.406	30	40	HGEB	
COc1cccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3[N+](=O)[O-])S2)c1	6793214	CVIZGZHDWVKWPL-INIZCTEOSA-N	414.443	3.160	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9451195	TUFAJDZGNWNUAY-HFJCDAHVSA-N	422.572	3.267	30	40	HGEB	
COc1ccccc1CC(=O)NC1(C#Cc2ccc(NC(C)=O)nc2)CCCCC1	12219587	MXWSFTRBDYDANT-UHFFFAOYSA-N	405.498	3.462	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2)c1	16224865	JIYBICNVSXOHFV-ZDUSSCGKSA-N	410.417	3.108	30	40	HGEB	
O=C1C=CC(=NS(=O)(=O)c2cc(Br)ccc2Br)C=C1	28463742	DXERLBWZELVCES-UHFFFAOYSA-N	405.067	3.036	30	40	HGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCCCCNC(N)=O)c2)c1	32908513	SKSFUIAHLNMPIN-UHFFFAOYSA-N	407.470	3.040	30	40	HGEB	
CCOCCC/N=C(\NCc1ccc(OC)cc1)NCc1ccc(OC)cc1OC	58329382	MXCYQZRGYJSMIO-UHFFFAOYSA-N	415.534	3.374	30	40	HGEB	
CC1(C)Cc2c(C#N)c(OCC(=O)Nc3ccccc3)nc(N3CCCC3)c2CO1	71283882	PGTDFNILDPWCTB-UHFFFAOYSA-N	406.486	3.422	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1	102745551	NGWYNTXXHMBFQD-HVESIFNPSA-N	423.450	3.182	30	40	HGEB	
Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	104308414	QVXWIAZJOZMLRQ-YZNZPZSRSA-N	415.515	3.214	30	40	HGEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)cc1	107910519	VDMLSXGADZRAGZ-ZDLGFXPLSA-N	406.467	3.027	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408814572	ZKNGXURKYJHSDX-GZTJUZNOSA-N	410.813	3.027	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	1703298	MIHIJVTXAJWZIP-OALUTQOASA-N	410.513	3.335	30	40	HGEB	
C[C@H](C#N)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	3358221	VMNHOHOWJJQQDH-GFCCVEGCSA-N	404.451	3.082	30	40	HGEB	
CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccccc2OC)n1	7787297	OKQYSUFWJPMJQW-UHFFFAOYSA-N	419.528	3.296	30	40	HGEB	
N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1	8126381	UGHUIEOXWQXUEQ-UHFFFAOYSA-N	403.891	3.443	30	40	HGEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC3	12798696	CDGGSTHSMBKBSH-UHFFFAOYSA-N	423.519	3.479	30	40	HGEB	
C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O	15276684	QQOPZLXXMIPEGK-NVPYSNMXSA-N	414.529	3.325	30	40	HGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)C2CC2)CCO1	19015954	WPPFLTSLPDSQGS-VWLOTQADSA-N	422.500	3.345	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	101308859	UIZUPRXMCDMDHA-PTTFWAKNSA-N	407.344	3.251	30	40	HGEB	
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	224936476	LPFXMKWONPRHMS-UHFFFAOYSA-N	413.282	3.428	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1	225924702	IVSREOPTGYROBI-UHFFFAOYSA-N	411.527	3.409	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12	707250	VRLKODFHMHKDIM-ZQFKLAOWSA-N	423.424	3.165	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)nc1	9208636	SLPFHJHRNKIYON-LIMNOBDPSA-N	422.379	3.254	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(Br)ccc1O	3237403	DQSILVMBPLWXFC-UHFFFAOYSA-N	409.623	3.475	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccc(C)o2)cc1OC	18200727	JTWMOTAASSJYKN-RNODOKPDSA-N	421.457	3.195	30	40	HGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc(F)c1	19848745	ANZQZOYNVBESFK-GOSISDBHSA-N	401.365	3.408	30	40	HGEB	
COc1ccc([C@@H](CNCc2ccc(N(C)CCC#N)cc2)N2CCOCC2)cc1	22798846	XADJJYWVVPZTSJ-XMMPIXPASA-N	408.546	3.208	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	33936486	HMMWGANUGLDPOE-DJCROIMJSA-N	403.500	3.314	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635297	ZIGAWRSTZJBBLP-DBOZTHHTSA-N	404.916	3.271	30	40	HGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3nnnn32)cc1	72333054	HSNXCRRDLIEOCN-VFNWGFHPSA-N	403.442	3.106	30	40	HGEB	
O=C(C[C@H]1S/C(=N/c2nccs2)NC1=O)Nc1ccc(Br)cc1	16804964	BOENRHWSHXBUKI-SNVBAGLBSA-N	411.306	3.154	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	19928146	STQYUKJXWMPITA-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1OC	20190462	RXLIWYMGOFPPLH-OAQYLSRUSA-N	424.497	3.152	30	40	HGEB	
C=CCn1c(N)c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc21	2291474	SLUWJCVPUBFDNE-UHFFFAOYSA-N	401.426	3.011	30	40	HGEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc2c(c1)OCO2	9095334	XOVCACMMDURTAT-UHFFFAOYSA-N	423.425	3.311	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1	12418384	QNRFZANGUMQOLP-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
Cc1ccc(NC(=O)CSc2nnc(/N=C(\O)c3ccc[nH]c3=O)s2)c(C)c1	24829235	XFVCSXFDRMWPSS-UHFFFAOYSA-N	415.500	3.210	30	40	HGEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	222245115	OWNXLMORTLNWRE-DFMBENPHSA-N	403.394	3.242	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224771255	NSTCYHQESZDXBB-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc(Br)c2)C1=O	408538231	ZITPTJZKKAZNCX-ZDUSSCGKSA-N	416.231	3.059	30	40	HGEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	408720066	WZBCSVQPSBNZNG-DXKXHECNSA-N	402.450	3.415	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OC)c1O	409202785	UVRQOZWVIJOCGR-SXGWCWSVSA-N	405.472	3.365	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\c2ccccc2)c1	3295379	DLXUGLRPGRUKPW-VXPUYCOJSA-N	403.529	3.204	30	40	HGEB	
CCOC(=O)C1CCN(/C(=N/S(=O)(=O)c2ccc(F)cc2)c2ccccc2)CC1	4247675	DHLUUTXBFYABHV-BSYVCWPDSA-N	418.490	3.236	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)n(C[C@H]2CCCO2)c1C	12569624	OPVQKYSKTFCAFK-WIYYLYMNSA-N	409.534	3.270	30	40	HGEB	
O=C(/C=C/c1csnn1)c1ccc(S(=O)(=O)NCc2ccc(F)cc2)cc1	44025305	PDTVYAUIBYIITH-JXMROGBWSA-N	403.460	3.052	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(S(C)(=O)=O)ccc21	100874478	VPYSQAXVTOYINM-MSUUIHNZSA-N	423.497	3.003	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	102874130	HVWGOVTXOIIIMD-SELCWUDQSA-N	401.846	3.417	30	40	HGEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224771894	ZZOGGXOEUXEMQR-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
COc1ccc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1	1354787	VGQZLKXNJWOETH-UHFFFAOYSA-N	404.451	3.192	30	40	HGEB	
CN(C)CCCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCO3	4359794	DZFALTSZQDPNBH-UHFFFAOYSA-N	408.483	3.495	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	4427140	CVOMWTPFVYKXFD-GROYHEBESA-N	403.793	3.376	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1ccc(F)c(F)c1	22633158	XSUFMYCINWPAOB-UHFFFAOYSA-N	407.442	3.468	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634274	JUQRIOPQBWRCAA-RRPOTLQVSA-N	400.953	3.296	30	40	HGEB	
C=C1CC[C@H]2[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1O[C@]12C	100742816	JQLKAAOKGOHJGL-LCIIKGJSSA-N	408.542	3.110	30	40	HGEB	biogenic
CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101308943	DIEVDRJKWDQZIQ-ZYGCFWSJSA-N	416.524	3.001	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2nn(CC(C)C)c(=O)c3ccccc23)s1	7007284	MPQVRHLZOGVRKV-UHFFFAOYSA-N	401.517	3.434	30	40	HGEB	
C=CCN(C(=O)C1CCN(S(C)(=O)=O)CC1)c1nc(-c2ccccc2)cs1	14110370	DGIUBTDTYAGRKX-UHFFFAOYSA-N	405.545	3.001	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2)cc1OC	18198907	NELNQQDXELSOAU-YCRPNKLZSA-N	417.469	3.293	30	40	HGEB	
N#C[C@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl	19961634	MGFYBOAEMROXNO-TZMCWYRMSA-N	418.284	3.291	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1Cl	20227991	KIUBVLHCGNCHHZ-KRWDZBQOSA-N	404.850	3.082	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505078	WDQRXGVJHDSWRA-QURIBOAPSA-N	420.478	3.353	30	40	HGEB	
Cc1cccc(C)c1NC(=O)CO/N=C(/N)[C@@H]1CCCCN1C(=O)OC(C)(C)C	40158256	KWXJWUGVCWECJN-INIZCTEOSA-N	404.511	3.320	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(C2CCCCC2)CC1	82053916	SCGHGLMSEZUDQE-NMVSFQQOSA-N	416.606	3.464	30	40	HGEB	biogenic
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3C[C@@H]2C=O)cc1	101262101	CNBSFPUPNCMFJA-OLZWRCARSA-N	401.509	3.300	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1	101303712	GXMFRAZHCGXZPL-ZJJJRPFJSA-N	405.328	3.005	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(OCC)c(OC)c1	2463640	DEPUGKQLRNCGKM-ACJLOTCBSA-N	416.499	3.472	30	40	HGEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3OC)nc2C#N)CC1	6662366	VTELRFLDKVGYGO-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
COc1ccc([C@@]2(C)NC(=O)N(/N=C/c3cc(C)n(-c4cc(C)on4)c3C)C2=O)cc1	8021218	NTXBSJIJKGGNKN-YVABFXQFSA-N	421.457	3.200	30	40	HGEB	
COc1cc(/C=C2\C(=O)c3ccccc3S(=O)(=O)N2C(C)C)cc(OC)c1O	9530615	NHPYETAPCPZMID-OQLLNIDSSA-N	403.456	3.046	30	40	HGEB	
COc1cccc(NC(=O)CN(C)[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)c1	15107972	HXXWRPSXEVBARV-CYBMUJFWSA-N	400.866	3.118	30	40	HGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nnnn32)ccc1OCc1ccccc1	18190398	HTPJFCQSQMTHJC-NRFANRHFSA-N	403.442	3.283	30	40	HGEB	
CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	19315170	HFXLETICXUSENG-IBGZPJMESA-N	414.414	3.243	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1	101315851	QKWSYBFPWLSBEI-INGRWJPNSA-N	405.328	3.005	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@@H](O)c3ccco3)c(O)nc2c1	104295202	HTIXPTBDACLMKL-QUESDIRFSA-N	405.370	3.386	30	40	HGEB	
CCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	118918908	VGZRXZORRFZAKE-GFVHOAGBSA-N	416.489	3.416	30	40	HGEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2C)cc1	408587246	DYVSMOSTYAAEOU-XEKLLHGHSA-N	415.493	3.490	30	40	HGEB	
O=c1c2[nH]c3ccccc3c2ncn1/N=C/c1cccc(I)c1	2271091	OFCJSAOMYMGIHJ-AWQFTUOYSA-N	414.206	3.365	30	40	HGEB	
COc1ccccc1NC(=O)[C@H]1CC(=O)N/C(=N\N=C(/C)c2ccc(F)cc2)S1	5612552	MXHDVONMCIJKFB-FQIOEHTJSA-N	414.462	3.175	30	40	HGEB	
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(-c3cc(C)on3)c2C)cs1	7699034	FHXPGMLALSPKCI-UHFFFAOYSA-N	400.460	3.485	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1OC	8844479	MUNDDXQADGPDSH-UHFFFAOYSA-N	424.482	3.254	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	20495271	ZXLUWFUDYYZNOE-GOSISDBHSA-N	422.890	3.071	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	32503680	LPNXFNBGKYZDCZ-SYWZAZHRSA-N	400.953	3.127	30	40	HGEB	
COc1ccc(S(=O)(=O)NCCNc2nc3cc(C)c(C)cc3cc2C#N)cc1	35315813	QSCBDQGYDINKHF-UHFFFAOYSA-N	410.499	3.122	30	40	HGEB	
NC(=O)c1cc(S(=O)(=O)/N=C(\O)C[C@H](c2ccccc2)C(F)(F)F)ccc1F	79053102	LJWNBRPSJJLBHA-CYBMUJFWSA-N	418.368	3.306	30	40	HGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1	257331201	XRUOWMSUIGEUKE-AVRDEDQJSA-N	418.541	3.253	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC	409081206	PDFOPZOEQNZRPB-PWDRBQJJSA-N	403.525	3.478	30	40	HGEB	
Cc1cc(Nc2nc(C(=O)NC(C)(C)C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585292992	BMKNJDYBETXWPP-CQSZACIVSA-N	413.551	3.216	30	40	HGEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl	2306084	FWYNRUXETZNBRO-INIZCTEOSA-N	405.878	3.457	30	40	HGEB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)N(CCC#N)c2ccc(C)cc2)C1=O	3335435	NDSCZZUJIURSGO-HSZRJFAPSA-N	404.470	3.099	30	40	HGEB	
C=CCN(CC(=O)Nc1ccccc1Cl)S(=O)(=O)c1ccc(C(C)=O)cc1	8325110	WXNAFWANPXTZQI-UHFFFAOYSA-N	406.891	3.358	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c1	20150171	QLJGKPYGJXPIES-HXUWFJFHSA-N	412.461	3.364	30	40	HGEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1	24469536	XUDNRTQMYZWJPY-UHFFFAOYSA-N	424.551	3.188	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1	102744910	ADMGVXFRENEDHJ-YDJIHCHBSA-N	402.454	3.054	30	40	HGEB	
Cc1cccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	113561272	XGQSEEDPKJAPDT-MRXNPFEDSA-N	403.467	3.017	30	40	HGEB	
CCOC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409030131	CMWJVMIIHDNCST-FINSYCMTSA-N	420.281	3.351	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@H]2CCCc3ccccc32)ccc1OCC#N	4318867	KACMNJOZOFYRME-XETPZZHUSA-N	420.465	3.348	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5369917	GDFANZOIQAAIPC-WWTZIWLLSA-N	407.344	3.251	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccn1	5799444	YZOHAQZXSKUZMG-LFVOPCPISA-N	413.905	3.499	30	40	HGEB	
Cc1ccc(-n2nc(C)c(/C=N/Nc3ccc(S(N)(=O)=O)cc3)c2Cl)cc1	7007717	DCLVKFIRIJYAOC-SRZZPIQSSA-N	403.895	3.236	30	40	HGEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OS(C)(=O)=O)c3C)C1=O)cn2C	9420779	JMISJALVSRRIFG-DJKKODMXSA-N	413.451	3.450	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1cnc2c(cnn2C(C)C)c1	24915233	VXZZSASZRHIJFT-UHFFFAOYSA-N	402.462	3.115	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312842	JVIFQAMBHULJLL-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)ccc1O	102487485	BEEDLDNFHQNDQD-HVESIFNPSA-N	408.435	3.484	30	40	HGEB	
COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2ccc(C#N)cc2)c1	4384716	AMEORNFDFSFAPY-FQEVSTJZSA-N	416.441	3.095	30	40	HGEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3ccccn3)CC2)cc1	12089646	JFWDWTSZKDCWCF-SANMLTNESA-N	413.521	3.498	30	40	HGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12	12907330	STARIVDNNSBUPQ-HNNXBMFYSA-N	419.437	3.183	30	40	HGEB	
O=C(NCCC[C@@H]1CCOC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337223	WYQZNNGBPMOYAW-HXUWFJFHSA-N	400.482	3.214	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccccc2-c2ccccc2)C1=O	19593192	ZPJCKDQCRSXIMC-QFIPXVFZSA-N	406.526	3.406	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1ccco1)N1CCc2ccccc2C1	22907424	LWOBBEWIKZVFFJ-OAQYLSRUSA-N	414.465	3.006	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN([C@@H]1CCS(=O)(=O)C1)CO2	36601599	MLTIPHXHMBTTKL-CNGOAVBNSA-N	417.508	3.012	30	40	HGEB	
CCCCCCCCOC(=S)SCC(=O)N(CCC(=O)O)CCC(=O)O	100934082	VIMHVYRIZLXJAQ-UHFFFAOYSA-N	407.554	3.160	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102557522	BLFWUYVVOLIBHR-MRJHHRETSA-N	423.513	3.242	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	169306372	TTXFRXHXLOPRKT-DOKNFKIBSA-N	421.384	3.381	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2cc(NS(C)(=O)=O)ccc2Cl)s1	225009906	UDSKPQKWCWLHPT-UHFFFAOYSA-N	404.926	3.093	30	40	HGEB	
CC(C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409353444	LBAVHLCKRBUAOH-UHFFFAOYSA-N	402.794	3.333	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(N3CCCCC3)cc2)cc1[N+](=O)[O-]	6368151	NOVPALIHXJNKIR-XSFVSMFZSA-N	402.476	3.206	30	40	HGEB	
CCCNC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	13510541	JJIMCCHZDOGURL-UHFFFAOYSA-N	413.566	3.245	30	40	HGEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21	16034244	CFAUNHRSEJYEBL-CEXWTWQISA-N	419.282	3.461	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1OC	102929368	AWZUOQMWEOISPA-NHFXJNLRSA-N	420.421	3.314	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104215919	WPTDPWMPDXYIND-JBCNATCCSA-N	417.465	3.404	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1	218673162	PUPLKRKVLGDDLW-LQWHRVPQSA-N	419.474	3.228	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	408727866	GXBZWVHQPCKEJZ-GVRWEOJBSA-N	402.406	3.176	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	795057	YDDPAVLBWNNKTQ-AUUYWEPGSA-N	413.426	3.054	30	40	HGEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)c1	7361420	YXOOPOSWBWGOME-UHFFFAOYSA-N	416.499	3.297	30	40	HGEB	
O=C1CS/C(=N/S(=O)(=O)c2ccc(Br)cc2)N1C1CCCCC1	8834224	KQXCGTUYJXIDOR-BMRADRMJSA-N	417.350	3.402	30	40	HGEB	
CCCn1/c(=N/C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	5137739	NUNHEFQAERUSIN-NHFJDJAPSA-N	415.428	3.120	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741173	ICLMLEKCAJCGLV-FHVLEXDMSA-N	406.451	3.107	30	40	HGEB	
Cc1ccc(C(=O)N(C[C@H](C)C#N)C2CC2)cc1S(=O)(=O)NCc1ccccc1	89651284	CTUDROFGNDQBSG-MRXNPFEDSA-N	411.527	3.238	30	40	HGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccccc1	409409890	RTJVHZIFYBVRFD-IDPBPBMLSA-N	416.433	3.055	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1	1889115705	NEGDOSJTAWQJRO-UHFFFAOYSA-N	424.511	3.115	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1	9240732	PMQWOXADWIRAGO-TZIWHRDSSA-N	423.465	3.461	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102490714	VRTMGWOESDYSAA-SELCWUDQSA-N	416.393	3.320	30	40	HGEB	
CCCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)Nc1ccccc12	5117142	OTQWJCGXPCYAHK-QHCPKHFHSA-N	410.470	3.064	30	40	HGEB	
Cc1cc(=O)oc2cc(O[C@H](C)/C(O)=N/CCCN3CCCC3=O)c(Cl)cc12	5271937	QXYOMNBFHQEYID-CYBMUJFWSA-N	406.866	3.491	30	40	HGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(-n3ccnc3)c([N+](=O)[O-])c1)NCC2	9014628	IKBQXHGASUOHAO-ATVHPVEESA-N	420.425	3.167	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC#N)c(OC)c1	19898459	ALAOPBHZBZXNHM-HXUWFJFHSA-N	416.433	3.339	30	40	HGEB	
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1	22998517	BLWVMKKIVGMWRM-UHFFFAOYSA-N	410.474	3.286	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)CCCC1	32825473	BEOFMOYVKJLUSI-MRXNPFEDSA-N	409.317	3.349	30	40	HGEB	
CCOC(=O)[C@@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)C1	32870718	DHBFYWMOMOKCJU-LSDHHAIUSA-N	403.548	3.348	30	40	HGEB	
Brc1cc(/C=N/c2ccc(N3CCOCC3)cc2)oc1N1CCOCC1	100222493	VZQYHZGONZTPPT-KGENOOAVSA-N	420.307	3.466	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101303446	LOLUARRKUCXPIV-SYWZAZHRSA-N	400.953	3.296	30	40	HGEB	
C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)ccc2O1	102626652	CMXLQCWLSHTVMJ-YHSLPNTHSA-N	424.472	3.132	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(C#N)C(=O)O)cc1	242495166	FXQSRLQATVKFTE-NUJGCVRESA-N	420.284	3.292	30	40	HGEB	
CC(=O)Oc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	409284715	VKLDPKJKBWTDJP-UHFFFAOYSA-N	400.232	3.275	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ncccn2)cc1OC	4327986	RKKTVLFNYVBHQK-LJQANCHMSA-N	417.421	3.277	30	40	HGEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1	6671577	PFCTVAIJFGUTSE-MRXNPFEDSA-N	403.891	3.465	30	40	HGEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N	12421274	KMPWKDAPFPRTCB-OAHLLOKOSA-N	418.519	3.082	30	40	HGEB	
N#Cc1ccc(OCC(=O)NCC(=O)Nc2ccccc2Br)c(Cl)c1	18963765	TVKAFCFHRHPBSU-UHFFFAOYSA-N	422.666	3.108	30	40	HGEB	
COc1ccc(OC)c([C@H]2C3=C(O)N=C(O)N(C)C3=NC3=C2C(=O)c2ccccc23)c1	104169638	UTZPZPZDXUPYOE-MRXNPFEDSA-N	417.421	3.436	30	40	HGEB	
CCC[C@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1	253498828	GHPORMLBYXHFAV-LZEQQHAISA-N	416.514	3.240	30	40	HGEB	
NC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1	409289157	FDJLVUOOYDJBLY-UHFFFAOYSA-N	404.470	3.191	30	40	HGEB	
C=CCn1c(=O)c(C(=O)N[C@@H](C)c2ccccc2)c(O)c2cc(OC)c(OC)cc21	100643347	DGLIXYOYGJFEJS-AWEZNQCLSA-N	408.454	3.401	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5321898	LSVJOVRKUPKVMV-ZEYQEJGOSA-N	422.572	3.267	30	40	HGEB	
COc1ccc(/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1	9014213	JYOGNLZIACJDMQ-INIZCTEOSA-N	414.443	3.160	30	40	HGEB	
Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@@H]2c2cccs2)c(=O)c(C#N)c1C	9780768	MOSLVZMZHBGRQH-MRXNPFEDSA-N	423.523	3.233	30	40	HGEB	
CO[C@@H]1CCN(CCCOc2cccc(C#N)c2)[C@@H](CNC(=O)OC(C)(C)C)C1	97082007	ABONCZHBUIBPGO-RTBURBONSA-N	403.523	3.331	30	40	HGEB	
C=CCNC(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1cc(C)ccc1OC	409389270	OAKRRWNRJQEOFH-UHFFFAOYSA-N	402.516	3.118	30	40	HGEB	
CCOC(=O)c1ccc(S(=O)(=O)Oc2ccc(CC#N)cc2)c(Br)c1	32770655	KMSBPMUDYJBBNJ-UHFFFAOYSA-N	424.272	3.460	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCc2cccc(OC)c2)cc1)S(C)(=O)=O	218389679	ZPHGOQUBPWCLME-UHFFFAOYSA-N	402.516	3.010	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N/c1ccc2c(c1)OCO2	61958043	BUJWUFSOSDFSRU-QQMHEVNUSA-N	401.419	3.145	30	40	HGEB	
CCOC(=O)c1cnn(CCC#N)c1NC(=O)c1cc(F)cc(Br)c1	84800521	VRQCINADZAWBTB-UHFFFAOYSA-N	409.215	3.127	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	2726609	IIOAVJKALSMRSR-MRXNPFEDSA-N	408.325	3.381	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccco2)cc1Cl	20227989	KIUBVLHCGNCHHZ-QGZVFWFLSA-N	404.850	3.082	30	40	HGEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2255870	JYDZORBNKIDBIS-VULFUBBASA-N	401.474	3.364	30	40	HGEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	5799182	CRFYCZBMCRKYEW-MRJHHRETSA-N	408.498	3.457	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N[C@@H](c2ccccc2)C2CC2)CC1	11217231	JYIVKGIUSVEEGI-QFIPXVFZSA-N	423.538	3.226	30	40	HGEB	
C=CCc1cc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc(OC)c1OC	14246179	MPDUREUHAFUNBY-UHFFFAOYSA-N	405.498	3.262	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n([C@H](C)c3ccccc3)c2C)c1	40050575	CZHMTTGDIGXLHJ-MRXNPFEDSA-N	417.465	3.417	30	40	HGEB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118694	YBAZFRKAAZVKJU-AUUYWEPGSA-N	408.424	3.381	30	40	HGEB	
Cc1c(C(=O)O)sc(N/N=C2/SC(=S)N(c3ccccc3)C2=O)c1C(=O)O	96305866	MTGKCPFQGZJZQR-LDADJPATSA-N	421.481	3.243	30	40	HGEB	
CC(C)N(CC(=O)NC1(C#N)CCCC1)C[C@H](O)COc1cccc2ccccc12	58305338	AMZOWANMOIEXIT-FQEVSTJZSA-N	409.530	3.242	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CSc1ncnc2sccc12	13063017	IXEXCQOEDZFQTA-UHFFFAOYSA-N	418.887	3.490	30	40	HGEB	
C=CCn1c(=O)c(CCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2cc(C(F)(F)F)ccc21	6756667	ZRSRDPBWMBXEKB-ZIAGYGMSSA-N	423.435	3.170	30	40	HGEB	
COc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccccc1F	409077176	DJLPMOIKIRPHEP-DNTJNYDQSA-N	412.284	3.343	30	40	HGEB	
COCCN1CC[C@@]2(c3ccccc3)CCN(Cc3ccc(C#N)cc3)[C@@H]2CC1=O	306129367	IBLWBHIVRGRPGP-NOZRDPDXSA-N	403.526	3.339	30	40	HGEB	
CCOc1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)ccc1O	408721107	KOESRDHOVBYGCK-WSDLNYQXSA-N	411.441	3.371	30	40	HGEB	
N#Cc1ccccc1COc1ccc(/C=C2/NC(=S)NC2=O)cc1Br	408738176	RJFSJHKWNDKTCM-OVCLIPMQSA-N	414.284	3.245	30	40	HGEB	
Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218661101	UGQXLXFANRTXKN-XQBPLPMBSA-N	415.511	3.397	30	40	HGEB	
C/C(=N\NC(=N)N)[C@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	5824149	HIEQIOSESZOSHU-FIKCODCVSA-N	402.587	3.331	30	40	HGEB	
CCCCCn1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3nc21	2430370	LCSSKULXBFEVQK-NCELDCMTSA-N	401.426	3.045	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1	2624093	BXRWBWZHFBTDCL-UHFFFAOYSA-N	423.454	3.088	30	40	HGEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(=O)c1ccccc1	2763201	MLSFQQOORJYYIM-KEBDBYFISA-N	422.304	3.234	30	40	HGEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)cc1Cl	4935048	BETFDWFTBDSUBX-QGMBQPNBSA-N	403.247	3.385	30	40	HGEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCC4)o3)cc2)CC1	12421224	KCYMXICQGHHMIG-UHFFFAOYSA-N	400.504	3.234	30	40	HGEB	
C=CCn1c(COc2ccc(C(C)(C)C)cc2)nnc1S[C@@H](C)C(=O)NC(N)=O	12909989	RYPLPBHAWRVIEU-ZDUSSCGKSA-N	417.535	3.016	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)COc2ccc(C#N)cc2)c1	14085372	SMESVXNNUIYBNF-UHFFFAOYSA-N	421.906	3.260	30	40	HGEB	
COCc1cc(C)nc(N/N=C\c2ccc(O)c(I)c2)c1C#N	35189639	FWMGFPHIWWTFMI-UWVJOHFNSA-N	422.226	3.164	30	40	HGEB	
N#Cc1ccc(NCC(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	40158601	RILBWCXOFWECBH-UHFFFAOYSA-N	403.408	3.123	30	40	HGEB	
COc1cc(Br)c(S(=O)(=O)/N=C(O)/C=C(\C)C2CC2)cc1OC	48580299	BVIJSQIWBKRSBO-RMKNXTFCSA-N	404.282	3.468	30	40	HGEB	
C#CCOc1cccc(CN2CCC([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)CC2)c1	72395704	IAHQSVCMTUHJCO-RBUKOAKNSA-N	419.451	3.490	30	40	HGEB	
CCOC(=O)/C(=C\Nc1c(C(=O)OCC)sc2ncccc12)C(=O)C(F)(F)F	100038316	VMEAYHYSVTXORI-NTMALXAHSA-N	416.377	3.463	30	40	HGEB	
C=C(C)C[C@@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3	100190907	KNHAGVYCOPWNHY-TVEAVKIZSA-N	404.260	3.155	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314201	PTIMZGIUDIRISO-UGJKGHESSA-N	424.563	3.393	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1	104204534	BFMINWCCNKOZCS-YDJIHCHBSA-N	411.454	3.167	30	40	HGEB	
COc1ccc(C(=O)Oc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409410079	SZEMQVFJPGWQGL-SNHGZMDHSA-N	416.433	3.055	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c(=O)c1C#N	810880	IPQKJMZRVIMVCQ-UHFFFAOYSA-N	413.783	3.486	30	40	HGEB	
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1	4399744	GMMRENVEYOEFMA-JOCHJYFZSA-N	423.513	3.214	30	40	HGEB	
CCOC(=O)CN(C(=O)CSc1nc(C)cc(C)c1C#N)c1cccc(OC)c1	8653866	CDSSTLJXGKCFII-UHFFFAOYSA-N	413.499	3.267	30	40	HGEB	
CN(CC(=O)Nc1nc2ccc(Cl)cc2s1)S(=O)(=O)c1ccccc1C#N	12741651	JJDNOYSKCHERRM-UHFFFAOYSA-N	420.903	3.081	30	40	HGEB	
Cc1nn(CC(=O)N2N=C(c3cccs3)C[C@H]2c2cccs2)c(=O)c(C#N)c1C	13126016	MOSLVZMZHBGRQH-INIZCTEOSA-N	423.523	3.233	30	40	HGEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)c1	24606207	PUKNOARASAYVCO-UHFFFAOYSA-N	406.529	3.352	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314387	ZUGKMSCLLJQKQB-INGRWJPNSA-N	407.344	3.395	30	40	HGEB	
N#Cc1ccc(N[C@H]2CCCN(C(=O)NCc3ccc(OC(F)F)cc3F)C2)nc1	1675259951	UXHMMBMTAULZNL-HNNXBMFYSA-N	419.407	3.480	30	40	HGEB	
CC[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@H](CO)[C@@H]1CN(C)CCc1ccccc1	1772594986	MYVDBXFYGMIEFR-GMKZXUHWSA-N	405.542	3.192	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1	5181842	WUWINNPFZLNBDQ-WFDFJMSYSA-N	407.344	3.395	30	40	HGEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	5898139	XGATZOXRWBENCD-UKWGHVSLSA-N	414.410	3.271	30	40	HGEB	biogenic
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C	6551292	OJORWCTTWIBINO-UHFFFAOYSA-N	410.455	3.338	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	6659009	DEMBQTKLTYBNIW-WFJJUKAGSA-N	410.536	3.398	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	6659432	ZUXJUTYZEGQEER-HTSCIXTASA-N	406.573	3.254	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1ccc(Br)cc1	6786251	IXWVWSRTJUCKPP-OAHLLOKOSA-N	406.232	3.267	30	40	HGEB	
COCCCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccccc1	13843813	XBJQTTQAUUAMGN-PIVKVMHHSA-N	422.553	3.446	30	40	HGEB	
O=C1/C(=N\c2cccc(Br)c2)c2ccccc2N1CN1CCOCC1	20065197	CLHWIZMAIDVZIR-UZYVYHOESA-N	400.276	3.206	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]c(N3CCCCC3)nc1=O)N2	22607001	RJSCLWCNHIGOND-QGZVFWFLSA-N	421.457	3.233	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32503960	OEEFVNKBPWJOBU-YKHTYXQRSA-N	400.953	3.127	30	40	HGEB	
N#Cc1cnc2ccccc2c1N1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1	38654309	JRPAOEXSYQWOFZ-UHFFFAOYSA-N	414.465	3.368	30	40	HGEB	
Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(-c2nc(C3CC3)n[nH]2)c1	47421276	NKLXCBNHKRXDKT-UHFFFAOYSA-N	416.485	3.406	30	40	HGEB	
Cc1nc(C(C#N)(C#N)CC(=O)c2ccc(O)c(O)c2)c(C#N)c2c1CC[C@@H](C)C2	95117574	PELHDYYMPVLPOE-CYBMUJFWSA-N	400.438	3.356	30	40	HGEB	
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(F)cc1	224925921	IFLMMVCYXGDEBF-UHFFFAOYSA-N	409.435	3.011	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC#C)C2=O)cc1OC	4704874	FVWMAAGDPNPXJB-UVTDQMKNSA-N	406.257	3.139	30	40	HGEB	
C=CCn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCCC3	1787889	VKMKSOSLFFLKCF-UHFFFAOYSA-N	406.529	3.137	30	40	HGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1	13688542	KCPUOPFCPFQKHI-GOSISDBHSA-N	418.877	3.472	30	40	HGEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408533151	JMODXDBBEISTIK-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
Cc1cc(C)nc(/N=C(/NCCc2c[nH]c3ccccc23)NC(=O)c2ccco2)n1	18183288	QWMMYDYTKDDDCJ-UHFFFAOYSA-N	402.458	3.418	30	40	HGEB	
COc1ccc(C(=O)Nc2c[nH]nc2[C@@H]2CCCN(c3ccc(C#N)cn3)C2)cc1	95999582	BQBALLRUAIKUNY-QGZVFWFLSA-N	402.458	3.321	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1	220650304	AWMGUJMBIPYHID-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2OC)cc1C	17124237	WEHOXPUKKQOCMM-OAQYLSRUSA-N	424.497	3.152	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	102513893	NDXRRWUGLMNXGO-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
CCN(CC)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N(CC)CC)cn2)cc1	6569940	UNNSLOMGFJUGHD-PXLXIMEGSA-N	403.552	3.404	30	40	HGEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccccc1	103905892	WZBCSVQPSBNZNG-OFMHDUHASA-N	402.450	3.415	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1	3220512	CTAAJDFGAXVXDE-UHFFFAOYSA-N	416.231	3.097	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C(=O)NC1=S	2174931	WQHUBHUSCRDVGU-UKTHLTGXSA-N	416.842	3.111	30	40	HGEB	
COc1cc(OC)c(C2=CCN(C(=O)COc3ccc(C#N)cc3)CC2)c(OC)c1	12912599	CZKMZUJPIFPFMP-UHFFFAOYSA-N	408.454	3.279	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	4009322	BFHMAPBOAGGVDZ-XOBRGWDASA-N	411.454	3.058	30	40	HGEB	
COCCn1c(SC[C@@H](O)COc2ccc(C#N)cc2)nnc1-c1cccc(C)c1	39985695	PPJQQQMEXFLQJW-IBGZPJMESA-N	424.526	3.304	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(Br)c3)C2=O)c1	408537981	YBTQWIFHHVDHTL-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1-c1ccccc1	7979508	ANIAHZNWTAFPQG-UHFFFAOYSA-N	407.499	3.249	30	40	HGEB	
O=C(O)COc1ccccc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O	409139909	PDUZLRPDWZKISF-DHDCSXOGSA-N	416.842	3.204	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc2c(c1)OCO2)c1cccs1	85412735	UNIGKIFDNFRPDE-UGSOOPFHSA-N	413.451	3.234	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1	220173747	ZWLSDWSWOWICDA-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225038874	VCJHCQGGTVTLPA-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@H]12	257349938	STRVISVTXRNZIB-LVTHEBJISA-N	402.487	3.028	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	1465475	KNZVFVIIZWPCNY-ZDUSSCGKSA-N	403.573	3.483	30	40	HGEB	
COc1ccc(S(=O)(=O)Nc2cc(N(C)C)ccc2C#N)cc1Br	79075800	JIOSPQPXXHTBBC-UHFFFAOYSA-N	410.293	3.196	30	40	HGEB	
C=CCNC(=O)NC(=O)CN(Cc1ccc(OC)cc1)[C@H](C)Cc1cccs1	35362708	VIQMOAKVLWJCSQ-MRXNPFEDSA-N	401.532	3.202	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@@H]2c2ccccc2)CC1	9958051	DZAQGGLGPVWHOO-OAQYLSRUSA-N	423.538	3.323	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(OC)c21	100909959	PBNJOUYUVXYGLI-DQRAZIAOSA-N	412.467	3.112	30	40	HGEB	
Oc1ccc(I)cc1/C=N/n1c(S)nnc1-c1ccccc1	3045067	PAZLSPAWUDSKJI-RQZCQDPDSA-N	422.251	3.426	30	40	HGEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2	4699913	ZHQZGVSEPIVAFR-BSBNDGSWSA-N	401.419	3.145	30	40	HGEB	
C=CCNC(=O)C[C@@H]1CCN(C(=O)Nc2cccc(C(=O)OCC)c2)C[C@@H]1CC	5414891	WGNMFZMLNSPBGT-IRXDYDNUSA-N	401.507	3.436	30	40	HGEB	biogenic,in-vitro
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cc(NC(C)=O)ccc3OC)ccc2c1=O	11657761	RCEBLLSLIWXQLE-UHFFFAOYSA-N	424.482	3.464	30	40	HGEB	
C=CCc1ccc(OC[C@@H](O)CN(C)CCOc2ccc(OC)cc2)c(OC)c1	24588216	QTRGVJVIYZUYOX-IBGZPJMESA-N	401.503	3.183	30	40	HGEB	
C=CCNC(=O)[C@@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1	49421253	XNYQOOOFDSDRRA-MRXNPFEDSA-N	408.527	3.479	30	40	HGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1-c1ccc(Cl)cc1	96793291	QHIFNNCBCOMBFK-DLXGWHBTSA-N	423.925	3.066	30	40	HGEB	
Cc1cc(Cl)ccc1NC(=O)[C@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N\N	102939722	QZMHTTAHZVBKRU-UBFADLBMSA-N	419.268	3.053	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C1=O	409132393	XRIFBDOEIVCPFG-ODLFYWEKSA-N	419.462	3.220	30	40	HGEB	
CC(=O)N[C@H](CSCC1=C(CCCCCCC[C@H](C)O)C[C@@H](C)C1=O)C(=O)O	1772591576	FZLGCJMYIRCALL-ZRGWGRIASA-N	413.580	3.326	30	40	HGEB	
CCCn1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9222260	HSDSVZHWSIYZTB-RKUFGEQTSA-N	423.476	3.380	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1	13110762	RWEIJBHZXQLBOG-QUCCMNQESA-N	409.438	3.158	30	40	HGEB	
COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)c1	13423975	CRFYJZGTKZXSDO-SAMUYDCASA-N	414.462	3.175	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1	15919968	FIXVTBQUUULECI-MRXNPFEDSA-N	420.234	3.159	30	40	HGEB	
Cc1cc(C(=O)O/N=C(\N)Cn2nc(C)c(Br)c2C)c2ccccc2n1	17090493	FHJVKNMAWHSGIG-UHFFFAOYSA-N	416.279	3.248	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	32503962	OEEFVNKBPWJOBU-SYWZAZHRSA-N	400.953	3.127	30	40	HGEB	
CCOc1cc(C#N)ccc1OCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C(C)C	32836689	TXIFGFHGWWWPTG-UHFFFAOYSA-N	420.469	3.009	30	40	HGEB	
COCCNc1ccc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)cn1	35425164	YGFWSEUOBMHVJS-IBGZPJMESA-N	404.474	3.399	30	40	HGEB	biogenic,in-vitro
C=CCNC(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)N1	49171747	SZAWQSAXSLIPIG-PMACEKPBSA-N	405.546	3.327	30	40	HGEB	biogenic,in-vitro
CCOc1ccccc1CN(C[C@H](C)O)C(=O)/C=C/c1ccc(OCC#N)c(OC)c1	78282135	PYEKUAKUSDXDLO-KSEUIEODSA-N	424.497	3.419	30	40	HGEB	
C[C@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	84001630	RTNLUPWBOWWRJP-WCQYABFASA-N	406.298	3.069	30	40	HGEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2)n(C)c1=O	101462280	ZBOMXVGVNKUQGK-UHFFFAOYSA-N	411.506	3.027	30	40	HGEB	
O=S1(=O)OC[C@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	102213070	AAPVQEMYVNZIOO-QFPIVEJNSA-N	422.928	3.356	30	40	HGEB	in-vitro
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)ccc2O1	102626647	CMXLQCWLSHTVMJ-QZKVPLAPSA-N	424.472	3.132	30	40	HGEB	
Cc1cccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1C	113560914	XGJSQSBNVSEJBT-QGZVFWFLSA-N	417.494	3.326	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1C	409205097	LPOMMULKKCAIMA-POHAHGRESA-N	416.393	3.498	30	40	HGEB	
C=CCN(CC=C)C(=O)[C@@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O	4689337	TUHKVDOKIQEFLV-GOSISDBHSA-N	415.287	3.235	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1	5884088	QIWAJCILGPJBOP-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)Oc3ccccc3)CC2)c1	48252262	CHRQWAUDHSFDNI-UHFFFAOYSA-N	420.513	3.367	30	40	HGEB	
NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1	71795940	CYPBIASLRPKDCH-QHCPKHFHSA-N	423.476	3.181	30	40	HGEB	
CCOc1ccc(N2C(=O)NC(=O)/C(=C\c3cn(CC#N)c4ccccc34)C2=O)cc1	409378614	QRANSSMRFJRDRC-CPNJWEJPSA-N	414.421	3.230	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(N4CCCC4=O)cc3)CC2)cc1	12746844	WYJORQWCAHZSJW-FMIVXFBMSA-N	414.509	3.043	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1	15513701	JPSMNWYBTFXDIL-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
COCc1cc(C)nc(N/N=C\c2cc(OC)c(O)cc2Br)c1C#N	30738748	XKOIQJMKHZXEQV-ZBKNUEDVSA-N	405.252	3.331	30	40	HGEB	
C/N=C1\Nc2ccccc2Sc2cc(Cl)c(S(=O)(=O)N3CCOCC3)cc21	35327243	KUYHDVHSINFZOJ-UHFFFAOYSA-N	423.947	3.314	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1C	102931264	QUNLFNDFSRECDV-WOOAAIBNSA-N	414.527	3.439	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1	409357558	IXNBWZDBBKPGDS-UHFFFAOYSA-N	415.405	3.292	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@@H]2C1=O	409369326	KXWDSCLECIHPSF-NFJKTXFASA-N	421.412	3.343	30	40	HGEB	
COC(=O)[C@](NC(=O)c1cccs1)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F	2486878	OUJBCSAFUZEXMG-MRXNPFEDSA-N	405.394	3.153	30	40	HGEB	
Cc1ccc(-c2csc(C3=C(N)N(c4ccc(CC(=O)O)cc4)CC3=O)n2)cc1	3454804	FWIUYCFSEXSOLR-UHFFFAOYSA-N	405.479	3.462	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1	12778139	CVNGJEYWHVTCKT-UHFFFAOYSA-N	420.561	3.286	30	40	HGEB	
O=C(NCC#Cc1ccccc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	12933551	DBSUYQUTMKMJMQ-UHFFFAOYSA-N	416.502	3.220	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(OC)c1	13728049	RLJJRIWARMBGEB-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N(N(C)C)c3nc(N)c(C#N)c(N)c32)cc1	85409536	UPFAMXFKPHVZNY-GOSISDBHSA-N	416.529	3.498	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	102543593	LBGQXVBLUHFWSD-XJUSPUEMSA-N	420.556	3.071	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1	102550882	KBQMYTWLQMKUFL-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
C#CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	164906691	BJQUHSHYWPCWER-BOPFTXTBSA-N	411.280	3.231	30	40	HGEB	
C=CCOc1ccc(CN(C)C(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1	224514490	NNTWAGOTVMYBIG-UHFFFAOYSA-N	414.527	3.454	30	40	HGEB	
CCOc1cccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)c1O	408724335	BQDODFZPOINWSY-HZHRSRAPSA-N	419.489	3.188	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccn1-c1cccc(Br)c1	409409812	XILIAKMRYRXAGD-DSIZOQBWSA-N	410.271	3.381	30	40	HGEB	
CN(C(=O)c1cccc(Oc2ccc(F)cc2)c1)C1CN(c2nccnc2C#N)C1	1775973142	LUDLUBACBLTOST-UHFFFAOYSA-N	403.417	3.240	30	40	HGEB	
CCOc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(Br)c1O	3577006	KDQPDYJJFGLIMO-KEBDBYFISA-N	402.248	3.454	30	40	HGEB	
CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)ccc1OCC(=O)N(C)C	5129786	GWNZQTJWKOFOCS-VMPITWQZSA-N	411.454	3.220	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	5373718	PMRRWQZGQQSGOI-ZEYQEJGOSA-N	423.604	3.180	30	40	HGEB	
Cc1nn(-c2ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C3CC3)cc2)c(C)c1Cl	9248787	RCQVCDNFFBPLFI-FQEVSTJZSA-N	400.866	3.108	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CC2CCCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	13554798	GJIKXCDCHXUCEZ-XANXLALBSA-N	422.572	3.267	30	40	HGEB	
C=CCc1cc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC	16263371	JUCGPTAIFUPSQB-CQSZACIVSA-N	403.500	3.327	30	40	HGEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(OCC=C)cc4)nn3c2=O)cc1	16736422	XUGHICZFOXOCLD-HKWRFOASSA-N	417.490	3.495	30	40	HGEB	
O=C1CSC(=S)N1/N=C\c1cc(Br)cc(Br)c1O	16922714	IMRXFRRYLFLGAO-DXNYSGJVSA-N	410.112	3.111	30	40	HGEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	17147595	HSPWISAOGZUHPE-OAQYLSRUSA-N	418.497	3.173	30	40	HGEB	
N#Cc1ccc(CN2CCN(C/C(O)=N/c3ccccc3/C(O)=N/C3CC3)CC2)cc1	22815900	SMNJSYADKHEIJA-UHFFFAOYSA-N	417.513	3.431	30	40	HGEB	
N#CCCN(C(=O)COC(=O)Cc1csc(-c2ccccn2)n1)c1ccccc1F	22988272	MPYMHXWUEKFJBR-UHFFFAOYSA-N	424.457	3.377	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4O)CC3)c2C#N)C1	36308280	ASDZHSMKBAESRF-HNNXBMFYSA-N	410.543	3.211	30	40	HGEB	
COc1ccc(-c2nc(N3CCN(c4ccccc4F)CC3)nc(O)c2C#N)cc1	40129957	ZFMVHOASZJFQQM-UHFFFAOYSA-N	405.433	3.195	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccccc1	242620134	PUPLKRKVLGDDLW-WAOWUJCRSA-N	419.474	3.228	30	40	HGEB	
CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	257349940	STRVISVTXRNZIB-VYMLBYBYSA-N	402.487	3.028	30	40	HGEB	
CCOC(=O)[C@H](C)n1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409407542	MMGDCXKXUVUGAT-KUVPCWQVSA-N	419.481	3.215	30	40	HGEB	
O=S(=O)(NN=C1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1	4155219	SQVLVUFERXBJGB-UHFFFAOYSA-N	422.348	3.379	30	40	HGEB	
CCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CC)n2c(CC)nnc2S1	4518322	UDMMPCKONRILBE-UHFFFAOYSA-N	416.503	3.186	30	40	HGEB	
CCCC/N=C1\S/C(=C2\C(=O)N(CC(=O)O)c3ccccc32)C(=O)N1CCCC	5552271	QVGBSJPODXHCAR-BJVJUIIASA-N	415.515	3.361	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1	13161731	OWSSSAQOGWFIIV-LJQANCHMSA-N	415.442	3.220	30	40	HGEB	
C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(C)cc2C)C1	19132913	UNXPGWSDWHTVLG-FQEVSTJZSA-N	412.555	3.077	30	40	HGEB	
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1	21132702	JQCQGKUQDRRGEX-NSHDSACASA-N	410.710	3.209	30	40	HGEB	
COc1ccc(CC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC	90610463	YAIAHTJFNLVDGG-UHFFFAOYSA-N	407.388	3.464	30	40	HGEB	
COc1cccc(/N=C2\N=C(O)S\C2=C\c2ccc(OCC(N)=O)c(OC)c2)c1	95477146	ARVLINMGDAZIBE-RQZCQDPDSA-N	413.455	3.300	30	40	HGEB	
COC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218178055	VKHBTSCVOHSGNW-GBESFXJTSA-N	405.859	3.165	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	253575345	UMJFSJUSQJHSOA-YJFSGWAJSA-N	402.292	3.046	30	40	HGEB	
N#Cc1cc2c(nc1N1CCC[C@@H](COc3ncc(Br)cn3)C1)CCC2	1776008467	GZYCFFZJJLUEEI-CYBMUJFWSA-N	414.307	3.290	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	6658482	UIZUPRXMCDMDHA-PQKGRCELSA-N	407.344	3.251	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@@H]3c3cccs3)ccc2O1	19938492	KRIHLUTWFKNWKV-BFUOFWGJSA-N	412.511	3.211	30	40	HGEB	
CN(CC(=O)Nc1cccc(C#Cc2ccccc2)c1)S(=O)(=O)c1cccs1	24831007	XNPVDXNPAXOCGT-UHFFFAOYSA-N	410.520	3.407	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1)c1ccccc1	32639115	DJOYZFIIMCAAMT-WQYFOXNASA-N	424.906	3.394	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N/c1cccc(F)c1	100263433	NLIYBXDOWDRGDX-BIDVBJRCSA-N	401.419	3.114	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1	102935254	CWVNIWKQCCELTN-UDOZCRMJSA-N	409.438	3.002	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(C#N)CO)cc1	218224186	CGOCPOQNRPWDFA-KURKYZTESA-N	406.301	3.200	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c(O)c1	408741665	NAAFCEHBPQXPDI-WUWVFJBVSA-N	408.266	3.465	30	40	HGEB	
O=C(COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1)Nc1ccccc1	409351725	YPDOHAXTSSGXMN-UHFFFAOYSA-N	414.421	3.002	30	40	HGEB	
CCC[C@@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827458	CCCNVBSOVRUAME-MEBBXXQBSA-N	420.121	3.190	30	40	HGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	6812719	OHYABIVNLUXYCM-WOOAAIBNSA-N	412.511	3.296	30	40	HGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	102532750	ODKDWSGNSRAQRP-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4ccc(C#N)cn4)CC3)n2)s1	1888897689	HPCHOJOHFKLYFR-UHFFFAOYSA-N	406.515	3.167	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC(C)=O)cc1	2702456	GTUVXLSODPIFAX-WMZOPIPTSA-N	414.483	3.380	30	40	HGEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)C(=O)NC(=O)NCC	3288997	KDLYTRHDESOIPH-LBPRGKRZSA-N	423.926	3.023	30	40	HGEB	
O=C1C[C@@H](c2ccc(F)cc2)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21	4024451	FXLNDTHFEDSOJP-NYVOZVTQSA-N	404.445	3.414	30	40	HGEB	
CC[C@@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	5447096	QGXUNEVKGIMYPC-RONKMWSCSA-N	417.512	3.094	30	40	HGEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	10186925	BMHWCNUAPKUSHS-UHFFFAOYSA-N	415.949	3.374	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2c(NCC(C)C)nc3c(C)cccn3c2=O)SC1=S	13711657	OWABRBKPZRKVFY-GDNBJRDFSA-N	414.556	3.458	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1	15894440	GXMFRAZHCGXZPL-ZJVHTTKQSA-N	405.328	3.005	30	40	HGEB	
CCN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)O)cc1	17028065	BXZAAOBGHKFHNM-HNNXBMFYSA-N	415.405	3.303	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	18211562	BFHMAPBOAGGVDZ-JLTOFOAXSA-N	411.454	3.058	30	40	HGEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)NC(F)(F)C(F)(F)C(F)(F)C(F)F	106956318	VXKWCCIITVUGNB-UHFFFAOYSA-N	402.219	3.002	30	40	HGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccc(I)cc1	3295965	PEGUYLKFWKEDNR-UHFFFAOYSA-N	412.208	3.020	30	40	HGEB	
CN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)C1(C#N)CCCCC1	5019104	RFLMHCPZOAHYPJ-UHFFFAOYSA-N	400.460	3.242	30	40	HGEB	
C=CC/N=c1\scc(-c2ccccc2)n1[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	5257634	IWLJMUVMSARHGI-PNAKMTMYSA-N	411.483	3.479	30	40	HGEB	
CCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	13116317	DAHUFXWYCXFHOJ-UHFFFAOYSA-N	404.514	3.329	30	40	HGEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@H]12	49604878	VOSKLAZEFVHLSS-MDZFNCNESA-N	412.530	3.352	30	40	HGEB	biogenic
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1	103978724	SSNFDKZKDXNKEH-NHFXJNLRSA-N	411.454	3.167	30	40	HGEB	
N#Cc1cccc(CN2CCC(NC(=O)CSc3ccc4c(c3)OCCO4)CC2)c1	1611457494	ZSXFAUBCVHIXHZ-UHFFFAOYSA-N	423.538	3.202	30	40	HGEB	
CN(C)c1ccc(/C=C/C(=N/c2nnc(S(N)(=O)=O)s2)c2ccccc2)cc1	5333907	USYJZSVXEJRDKW-ODRIBQRBSA-N	413.528	3.086	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1	6781925	QJCXFMDBDYOGAF-HXUWFJFHSA-N	409.486	3.009	30	40	HGEB	
COc1ccc(NC(=O)c2ccccc2NCC(=O)NC2(C#N)CCCC2)c(OC)c1	9221136	HQLGQQBZSAWILI-UHFFFAOYSA-N	422.485	3.321	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	13161872	YTZIMPIEEOJHSQ-NRFANRHFSA-N	424.497	3.321	30	40	HGEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	33294630	SPYBAFVYKXUAMA-YRNVUSSQSA-N	417.224	3.228	30	40	HGEB	
C=CCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccc(OC)cc1	40127452	WYBPVJLNALLQKO-UHFFFAOYSA-N	419.470	3.052	30	40	HGEB	
COc1ccc(Cl)cc1NC(=O)Cn1c(-c2ccc(F)cc2)ncc(C#N)c1=O	49006186	QKQDIRALYDZUEJ-UHFFFAOYSA-N	412.808	3.222	30	40	HGEB	
C#CCN(C[C@H]1CCCO1)C(=O)NC[C@@H](c1c(F)cccc1Cl)N1CCCC1	72268213	DHVTYPZEQOZJHK-APWZRJJASA-N	407.917	3.440	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(C(=O)OCC)ccc21	100875106	OBLUNWWKSAJVEK-HNENSFHCSA-N	415.452	3.224	30	40	HGEB	
Cc1nn(C)cc1CN1C(=O)CS/C1=N\c1cnn(Cc2ccc(Cl)cc2)c1	101584739	JNJGZGQQBDZJDM-QOCHGBHMSA-N	414.922	3.390	30	40	HGEB	
O=C(O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br	408932113	UEYIXQDZBILJBJ-CIAFOILYSA-N	419.275	3.500	30	40	HGEB	
CC(C)NC(=O)N1C[C@@H]2CC[C@@H](CNC(=O)C3(C#N)CCCC3)N2Cc2ccccc21	1565556143	OAVQOTUANWHTIU-PMACEKPBSA-N	423.561	3.158	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)ccc2O1	4037504	YORFZOKUUKWPGU-SZNDQCEHSA-N	424.472	3.289	30	40	HGEB	
Cc1c(/N=C2\NC(=O)/C(=C/c3ccc(O)cc3)S2)c(=O)n(-c2ccccc2)n1C	8830338	UFKGMVSVSMOHRF-ATVHPVEESA-N	406.467	3.082	30	40	HGEB	
CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C2=C1C(=O)CCC2	12401291	UTKKUYWBXFYBSF-HXUWFJFHSA-N	408.420	3.499	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCc2ccccc2OCC)cc1)S(C)(=O)=O	13668497	IMDZZXQCHYNSFP-UHFFFAOYSA-N	416.543	3.400	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1	13732577	DEGSZDDTRIZZRD-NRFANRHFSA-N	419.481	3.316	30	40	HGEB	
Cc1ccc(C)c2sc(NC(=O)CN(C)S(=O)(=O)c3ccccc3C#N)nc12	24778094	LZOGDCBJSLUPKK-UHFFFAOYSA-N	414.512	3.044	30	40	HGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc([N+](=O)[O-])cc3)c1)[C@H]1C=C[C@H]2C1	409145306	OCMUYAWPJFWBEB-PYTCLURRSA-N	417.421	3.315	30	40	HGEB	
N#CC1(CS(=O)(=O)N2CCO[C@H](c3ccc(C(F)(F)F)cc3)C2)CCCC1	545366706	YSRDQHDAVQGBCV-INIZCTEOSA-N	402.438	3.492	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	5203442	RQYVNOMPACBLME-XZHYIPMRSA-N	410.536	3.398	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCc2cc(=O)oc3cc4c(cc23)CCC4)cc1	6609745	YTWJSWLNPVKYKL-UHFFFAOYSA-N	402.406	3.491	30	40	HGEB	
COC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1	9423377	DWYHQTLRICWWFU-UHFFFAOYSA-N	421.478	3.322	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1	13692382	FNGWSJSLDDUTDJ-HXUWFJFHSA-N	402.454	3.210	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2c(NCC(C)C)nc3ccc(C)cn3c2=O)SC1=S	13714621	VCYZFEFUFBZTFT-DHDCSXOGSA-N	414.556	3.458	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1	19973877	VSBUFSXGAHCYLZ-SFHVURJKSA-N	400.500	3.287	30	40	HGEB	
COc1cc(OC)cc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c1	20142916	CHNHNZTWMBDNQA-UHFFFAOYSA-N	416.481	3.395	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	32505080	WDQRXGVJHDSWRA-NWCBFNCISA-N	420.478	3.353	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2csc(-c3ccco3)n2)CC1	32818174	VOCDHKRMRANJAT-UHFFFAOYSA-N	421.438	3.485	30	40	HGEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3ccncc3)nc(N3CCCCC3)n2)cc1	34868426	JZFOBHOSYSVFRM-HMAPJEAMSA-N	419.449	3.355	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@@H](C)c1cccc(C(F)(F)F)c1	40114864	PHBWDZSARVZNNP-JTQLQIEISA-N	403.364	3.054	30	40	HGEB	
O=C(CC/C(O)=N/S(=O)(=O)c1cncc(Br)c1)c1ccc(F)cc1	58370087	WBEMJLHBMXYPQF-UHFFFAOYSA-N	415.240	3.292	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)cc1	169304995	KZKKWYQBWMMMGH-YMDFMZMVSA-N	416.433	3.120	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(C)c(C)c2)cc1)S(C)(=O)=O	223924615	UUVCLDFQSUTREY-UHFFFAOYSA-N	402.516	3.064	30	40	HGEB	
CN(C)c1ncc(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1	585294491	GWFXUVNHWBNZLK-KRWDZBQOSA-N	406.519	3.346	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1cc(C)ccc1C	3426402	WDPJXKWRJATHAH-UHFFFAOYSA-N	414.516	3.264	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(OC)c1	4019557	SPAZVEMDVPHEKY-QKKBWIMNSA-N	423.465	3.243	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)ccc1O	5245915	GYRYIMONVUTSFA-ZSEKCTLFSA-N	404.426	3.114	30	40	HGEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(Cl)c(Cl)c1	5835700	OCSHARPIFVBVSF-QGMBQPNBSA-N	403.247	3.385	30	40	HGEB	
CC1=C(C(=O)N2CCOCC2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1c1ccc(C)cc1	8735227	APJOYQASBRFYBA-JOCHJYFZSA-N	416.481	3.270	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(O)c(OC)c1	9088783	SXGDGJJMHDPUBU-MRJHHRETSA-N	424.497	3.164	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	11859765	ZSOKDWYIURQQIR-CJGMICOPSA-N	402.497	3.376	30	40	HGEB	
COc1ccccc1CN/N=C/c1cc(Br)c(OCC(=O)O)c(OC)c1	20763075	RSXNXCIXXLVKNV-AWQFTUOYSA-N	423.263	3.053	30	40	HGEB	
COc1ccccc1Nc1nnc(SCc2cc(O)n3ncc(C#N)c3n2)s1	40114199	XBUJYMQMXZSVGL-UHFFFAOYSA-N	411.472	3.203	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305751	OGHLGOWHSFYRBM-NJOYMBDGSA-N	414.552	3.229	30	40	HGEB	
CC1(C)OB(c2ccc(S(=O)(=O)N3CCCCC3)cc2C(F)(F)F)OC1(C)C	2239473236	PXYXKZRRZCCVCS-UHFFFAOYSA-N	419.274	3.179	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	703098	LIOHIAIWWGHKBB-UWJYYQICSA-N	421.449	3.215	30	40	HGEB	
CCOc1ccccc1/C=N/N1C(=O)N[C@](C)(c2ccc(OC(F)F)cc2)C1=O	3396465	XJAMSIZLRHRDOM-NVAXRVGSSA-N	403.385	3.488	30	40	HGEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1	3491678	OQFAKUIWFONPDB-UHFFFAOYSA-N	408.487	3.018	30	40	HGEB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1	6249423	VRNPYAUPSSPIAM-UHFFFAOYSA-N	412.515	3.051	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1	6660074	LPPFMCMQFRAXMS-PQKGRCELSA-N	405.328	3.005	30	40	HGEB	
N#Cc1c(COC(=O)CNC(=O)c2ccc(Br)cc2)cn2ccccc12	12881524	TWJWGEWTMIJXPF-UHFFFAOYSA-N	412.243	3.047	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccncc1	13719131	IYGPXVUMLXFMAK-OAQYLSRUSA-N	418.497	3.103	30	40	HGEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2c(C)cccc2C)NCCc2c[nH]cn2)n1	14729875	CZFZHSCYZPGWPM-UHFFFAOYSA-N	422.562	3.431	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	18024221	SXXIFJQOWDEYGW-HTSCIXTASA-N	422.572	3.267	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	32777076	DLMXZMAIZMFQHZ-QZTJIDSGSA-N	405.612	3.280	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1S(=O)(=O)N(C)C	40268526	UEMMAVKBLWWYAN-UHFFFAOYSA-N	400.460	3.001	30	40	HGEB	
N/C(=N/OCc1cc(Cl)c2c(c1)OCCO2)c1cccnc1N1CCCCC1	57987132	YDXZQCKUYOFBOS-UHFFFAOYSA-N	402.882	3.334	30	40	HGEB	
C=CCCO[C@@H](C)C(=O)Nc1ccc2[nH]nc(NC(=O)[C@H](C)OCCC=C)c2c1	95451809	IMESTZXSWIJOGJ-GJZGRUSLSA-N	400.479	3.402	30	40	HGEB	
COc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	218481998	RGBVJZKLBDQLLC-CYBMUJFWSA-N	421.906	3.208	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	220454572	QSGTXOKXRINRIP-ZDUSSCGKSA-N	410.442	3.323	30	40	HGEB	
Cc1cc(C)cc(CN2CCOC[C@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	306139148	SQLOUECKOJOVJP-VWNXMTODSA-N	406.530	3.432	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408567113	GNECAYDVHLFPLI-PCUYSCTGSA-N	423.469	3.218	30	40	HGEB	
CCOc1c(Br)cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1OC	959408	FEWHHVHIHDCNCO-INIZCTEOSA-N	419.279	3.470	30	40	HGEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1	3094398	KFDWOTBBQCZCNE-FQEVSTJZSA-N	415.486	3.194	30	40	HGEB	
Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)c1C	3264647	TZSXQBYADWTYFT-UHFFFAOYSA-N	410.499	3.374	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O	4249471	YUSDFMNAQGIAGY-ZDUSSCGKSA-N	413.909	3.222	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCc4ccccc4C3)o2)cc1	12421021	SBICROTZTXIKDD-UHFFFAOYSA-N	408.483	3.026	30	40	HGEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(F)cc3)CC2)cc1	24610106	AELOVCZUENNAJD-UHFFFAOYSA-N	415.490	3.072	30	40	HGEB	
Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c1	40134734	DOADPDXZMPJHKK-ATJXCDBQSA-N	415.515	3.134	30	40	HGEB	
COc1cccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)s2)c1	48456937	VCRQSUCXJKZQHC-UHFFFAOYSA-N	406.279	3.243	30	40	HGEB	
C[C@@H](c1nc(Cc2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	97046439	XQHKQYZSGWHSIS-KRWDZBQOSA-N	416.485	3.443	30	40	HGEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c1O	4852178	VBVIIJNKNVJMMR-AWQFTUOYSA-N	419.459	3.286	30	40	HGEB	
C=CCN1C(=O)C(=O)N(CC(=O)c2c(-c3ccccc3)n(CC)c3ccccc23)C1=O	5362904	UKKIQNYXMUYHNA-UHFFFAOYSA-N	415.449	3.488	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1ccc(C#N)cc1	5637878	OUNDHAANAQTPHD-UHFFFAOYSA-N	413.499	3.384	30	40	HGEB	
CN(CC(=O)Nc1ccccc1Cc1ccccc1)S(=O)(=O)c1ccccc1C#N	12978410	BITIDUUBBAWBGM-UHFFFAOYSA-N	419.506	3.408	30	40	HGEB	
N#CC1(NC(=O)CN2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)CCCCC1	27772830	WTNQGLUIERADIH-UHFFFAOYSA-N	424.467	3.045	30	40	HGEB	
Cc1ccc(C(=O)[C@H](C#N)c2nnc(N3CCOCC3)n2-c2ccccc2)cc1C	54727958	SNJSWGYOAUKDST-FQEVSTJZSA-N	401.470	3.211	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1	102874799	LHSKBOMDAUCTKR-XGALWYBDSA-N	423.465	3.305	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516150	QICDEYQSJTUPCK-YQVWRLOYSA-N	407.850	3.492	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1	6812702	OBHVMXHKYCPOKZ-MRJHHRETSA-N	420.465	3.425	30	40	HGEB	
COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2ccc(C)cc2)cc1	13082725	PKPOMIAKGXPUIK-DEDYPNTBSA-N	421.449	3.424	30	40	HGEB	
C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccccc1C#N	14157203	NZDMYGPAGSKPRU-MRXNPFEDSA-N	420.469	3.373	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)o1	20441137	OAJWXZKHBYSJSS-JLTOFOAXSA-N	410.470	3.051	30	40	HGEB	
Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCN(C)CC3)c3ccccc23)cc1	20533198	NAYOOOHSQIKNBS-HRBBJJPOSA-N	417.553	3.454	30	40	HGEB	
C=CCc1cc(CN2CCN(CCOc3ccc(OC)cc3)CC2)c(O)c(OC)c1	22912126	JQGDBRIMTZBYSY-UHFFFAOYSA-N	412.530	3.335	30	40	HGEB	
Cc1ccc(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1C	33040501	AUAMNCFRPCYBAD-UHFFFAOYSA-N	403.486	3.071	30	40	HGEB	
O=C(/N=C1\NCCS1)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1	36724776	PUPMZYJAEITSRK-UHFFFAOYSA-N	402.398	3.049	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	102521461	GHAFSSMBKVSFTH-SPKPZRPVSA-N	411.429	3.217	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1	102805638	MILGFKUNPRVSLT-JBCNATCCSA-N	415.449	3.497	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1	102892791	DOBBCLBTCNDVIV-NHFXJNLRSA-N	411.454	3.248	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(OC)c1	224808101	ZYLTWNVLCCZWAU-UHFFFAOYSA-N	405.472	3.180	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCC#N	408786884	XCHFYZRYWTWNRL-XMHGGMMESA-N	401.422	3.292	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1)c1ccc(Br)cc1	5483970	OHPTWWMVQSJAIF-MRXNPFEDSA-N	402.244	3.020	30	40	HGEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c(OC)c1	13776862	YOVVKOAOTCJJOO-JAIQZWGSSA-N	411.410	3.151	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639163	WLCMRIRKILSRSS-DBOZTHHTSA-N	404.916	3.127	30	40	HGEB	
N#Cc1ccsc1NC(=O)CCN1C[C@H](C(=O)N2CCCCC2)Oc2ccccc21	32764656	QYZRMDIRPUAYJG-LJQANCHMSA-N	424.526	3.228	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1	55723858	MQPXCRMULDOEIE-KRWDZBQOSA-N	400.500	3.291	30	40	HGEB	
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408738517	LGJLFRMJBXATSI-SXGWCWSVSA-N	401.875	3.404	30	40	HGEB	
COC(=O)c1ccc(COc2ccc(/C=N/n3c(S)nnc3C(F)F)cc2)o1	2793073	RBOBLWDJLQSFNM-DNTJNYDQSA-N	408.386	3.345	30	40	HGEB	
CCOc1ccc(/N=C(\c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N2CCOCC2)cc1	4832608	VIJUZQJZVKCXBW-FMQUCBEESA-N	400.391	3.312	30	40	HGEB	
COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OCC(=O)O	8752866	MIBFQUMKNIDGQF-FNORWQNLSA-N	402.399	3.081	30	40	HGEB	
CCc1nnc(/N=C(\O)CN2CCC3(CC2)CC(=O)c2cc(C)ccc2O3)s1	19523674	UQXBWTAVVYUAKQ-UHFFFAOYSA-N	400.504	3.497	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	20028933	ZDIZSMYTGOUCSP-LIXBPZJASA-N	401.434	3.002	30	40	HGEB	
Cc1c(C#N)c(SCC(=O)N(C)C[C@@H]2COc3ccccc3O2)nc2c1CCC2	27764414	JBBLYZDAZMYYIC-OAHLLOKOSA-N	409.511	3.141	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)c1	32506879	DFXHQJYHIQNPIN-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
CCCCCCC[C@]1(C)NC(=O)N(C[C@H](O)COc2cccc(C(C)=O)c2)C1=O	96018749	DVCHDWXRKOHMDV-AVRDEDQJSA-N	404.507	3.300	30	40	HGEB	
COc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OCC(=O)OC(C)C	408604238	UNTVFFHOPVBANU-QRVIBDJDSA-N	415.515	3.024	30	40	HGEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC#N	409355834	FGEGPWLZGBOOEV-UHFFFAOYSA-N	404.426	3.014	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	5408694	UZCOARYBSKOFJR-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	5799837	DHYHDHNNAWMUBB-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1cc(Cl)cc(Cl)c1N	5937540	VTVZSVINSZTFIW-UHFFFAOYSA-N	409.185	3.151	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccccc1	6813458	JBDMZVTZFVTQAJ-HXUWFJFHSA-N	418.497	3.091	30	40	HGEB	
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2CC	12546328	VGWJXEBNGIYKIZ-FQEVSTJZSA-N	402.520	3.379	30	40	HGEB	
N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1	66088221	UASAQVJTTCBZJM-AWEZNQCLSA-N	411.259	3.412	30	40	HGEB	
CCc1c(C(=O)Nc2ccccc2SCCC#N)cnn1-c1ccc(OC)nn1	95944762	PSOTWDCFVBHUDB-UHFFFAOYSA-N	408.487	3.491	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC	102931632	ZNWJDBUPMVEYGN-YDJIHCHBSA-N	411.454	3.080	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC#N)cc2)cc1C	226057817	YMLYUKKIXNCQPI-UHFFFAOYSA-N	415.515	3.109	30	40	HGEB	
CC(C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409406165	JPDVSVNKPLMVEC-KUDNYVPYSA-N	403.822	3.176	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1	64988706	KDXAUFNHLPXYDX-HXUWFJFHSA-N	416.499	3.116	30	40	HGEB	
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)c2ccc(Br)cc2)C1=O	101062554	WHLXADDXNXJKMR-SXWSKBOKSA-N	403.188	3.067	30	40	HGEB	
CN1CCc2c(sc(NC(=O)CSc3n[nH]c(Cc4ccccc4)n3)c2C#N)C1	408580211	BFKHNFMGQBIXDT-UHFFFAOYSA-N	424.555	3.047	30	40	HGEB	
O=C(COc1ccccc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1	409349326	PVGSHDONUCWVSU-UHFFFAOYSA-N	414.421	3.002	30	40	HGEB	
CC(C)=NN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(C2CCCCC2)cc1	575424216	TUDWOVOZOIFRFO-GOSISDBHSA-N	412.577	3.308	30	40	HGEB	
O=C1Oc2ccccc2C(=O)/C1=C\NC[C@@H](c1ccco1)S(=O)(=O)c1ccccc1	1547201037	QYMNDOHWDOBPRT-NXNYUAIASA-N	423.446	3.070	30	40	HGEB	
N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1	2198695	SMMPVNCJADPTIM-UHFFFAOYSA-N	402.454	3.494	30	40	HGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3C#N)cc2)n1	3236387	KZCOAUQNANQZMS-UHFFFAOYSA-N	422.470	3.410	30	40	HGEB	
CNc1nc(N/N=C/c2ccc(OC(C)=O)c(OC)c2)nc(Nc2ccccc2)n1	4181393	MQFCOGKHWSLCKC-WSDLNYQXSA-N	407.434	3.037	30	40	HGEB	
COCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12	8836188	AJIVSCUJTHNMQK-BRJLIKDPSA-N	422.876	3.079	30	40	HGEB	
C=CCn1c(SCC2=NNC(=O)c3ccccc3O2)nnc1-c1ccc(OC)cc1	9145212	KYBRFGXAGFHRFA-UHFFFAOYSA-N	421.482	3.368	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3nc(-c4ccco4)no3)nnc12	12823601	PTKJRCXWEGZKLF-UHFFFAOYSA-N	406.427	3.166	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	16741174	ICLMLEKCAJCGLV-HKLFTGHQSA-N	406.451	3.107	30	40	HGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc(C)c(CC)c2C(=O)OC)C(=O)N1CC	17877313	UALBPXPUKNYREX-ROHOOWMXSA-N	411.549	3.074	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccsc2)cc1OC	18198935	IFKOEBAISLHHGJ-DJJJIMSYSA-N	423.498	3.355	30	40	HGEB	
Cc1ccccc1-n1c(=O)c2sccc2n(CC(=O)Nc2cccc(C#N)c2)c1=O	57489855	NZVHKBOZKVBNRC-UHFFFAOYSA-N	416.462	3.033	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)OC)cc3)N=C2C)cc1OC	101123723	VJWSXNFSTNOWOI-CPNJWEJPSA-N	404.422	3.300	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1	102721618	XMINPELTQFEQFR-YDJIHCHBSA-N	411.454	3.167	30	40	HGEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408984355	HGXKSZBAXSDUIM-LJQANCHMSA-N	408.483	3.029	30	40	HGEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1	5174365	LGDZQMLATIHVEF-UHFFFAOYSA-N	400.529	3.340	30	40	HGEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	6906910	ATALDIZASXRREY-LICLKQGHSA-N	416.430	3.278	30	40	HGEB	
COc1ccccc1Nc1ncccc1C(=O)OCC(=O)NC1(C#N)CCCCC1	8191013	VUVRTXODPBEYTM-UHFFFAOYSA-N	408.458	3.333	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(O)c2)cc1	102935244	CWVNIWKQCCELTN-CEKHLOFYSA-N	409.438	3.002	30	40	HGEB	
N#Cc1cc2c(nc1N1CC[C@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@H]31)CCOC2	1889128723	RIQBUGDWGDHHHJ-SCLBCKFNSA-N	415.419	3.155	30	40	HGEB	
COc1ccc2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1	1354741	AVACWPOLZFOXIG-UHFFFAOYSA-N	407.451	3.252	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)cc1	5799834	LLAHOBXYJROYBD-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nnc1C1CC1	12804983	VTIZXBODQPLSJW-UHFFFAOYSA-N	417.560	3.112	30	40	HGEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC)c(=O)n3n2)cc1	16736454	ZZAWOUGCKRUBNC-RGEXLXHISA-N	405.479	3.329	30	40	HGEB	
CCCOc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	34878963	DJZQDIWSVBXXAA-UHFFFAOYSA-N	401.488	3.198	30	40	HGEB	
N#CC1(c2ccccc2)CCN(C(=O)c2coc(NC(=O)c3ccncc3)n2)CC1	211072877	HYGMOYKRALMQAU-UHFFFAOYSA-N	401.426	3.019	30	40	HGEB	
COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(F)c1)c1ccccc1	1413209	MLACUOPCPKGEAQ-UTKZUKDTSA-N	411.429	3.457	30	40	HGEB	
N#CCNC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br	2084506	YLHHBPXROBAQLI-UHFFFAOYSA-N	424.180	3.431	30	40	HGEB	
C=CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(Br)cc1	13583371	UNQQTOFUUJNSGA-UHFFFAOYSA-N	421.316	3.116	30	40	HGEB	
N/C(=N/OCc1ccc(Br)cc1)c1cccc(CN2CCOCC2)c1	58078132	QJWHUKGKDUWTQJ-UHFFFAOYSA-N	404.308	3.118	30	40	HGEB	
COCCN1CCC[C@]2(CN(Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O	306129777	IMPYDFBDXANNMU-NRFANRHFSA-N	416.472	3.136	30	40	HGEB	
O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408726854	VNDLKEHDUKVKQH-ASFOYEJNSA-N	403.394	3.386	30	40	HGEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	585294402	QRJZYSJJQPBIAU-CYBMUJFWSA-N	418.473	3.076	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@H]3C1)CCOC2	1888860479	MKNKIEVRLINZKI-HOTGVXAUSA-N	415.419	3.012	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	5196512	ZRCJIBBFNRIWHA-SDKJVGCKSA-N	406.451	3.107	30	40	HGEB	
CC(=C/c1ccccc1)/C=C1\NC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	5853248	ODHKGBNZWOWHQJ-GGCFBLCQSA-N	416.458	3.376	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1	11914451	XBYGHCKLQRLVQB-FQEVSTJZSA-N	411.429	3.351	30	40	HGEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	13777814	PTWVTXVWTBAKCJ-XWSJACJDSA-N	420.266	3.488	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(C)C3CCCCC3)nnc12	57457861	SNBJQGLKXFGOGF-UHFFFAOYSA-N	411.531	3.113	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CN2CCN(c3ccccc3)CC2)n(Cc2ccco2)c1C	58165797	CMTWUNHSADITHA-UHFFFAOYSA-N	417.513	3.379	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318061	UZSOSKUMFLYYIG-JDGZLABWSA-N	400.525	3.219	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(CC#N)cc1	408701620	BDAUCQVAVOPGKT-UHFFFAOYSA-N	413.499	3.188	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)cc2OC)S1	409087265	BWVZUMAMJSKZJT-GDNBJRDFSA-N	405.472	3.052	30	40	HGEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cc(Br)ccc4O)cnc3c2c1	2274823	IWZSLSZXXVSOHN-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)ccc1OC(F)F	9244735	DXZKPUKMVDUTNX-DIECRNLCSA-N	422.409	3.494	30	40	HGEB	
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(CCc2ccccc2)C1=O	9846282	SABACIMAYSOOPH-URCNCYKTSA-N	424.478	3.336	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@H](CC)C2	9944496	JWKQBTMOZMDFDC-LBPRGKRZSA-N	419.576	3.255	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1	12324017	ZJAYKBFBYQUNRN-SFHVURJKSA-N	408.483	3.272	30	40	HGEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4ccc5c(c4)OCO5)CC3=O)n2)cc1	13656013	BODZAWPUBYICBF-UHFFFAOYSA-N	421.478	3.260	30	40	HGEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	20736163	HOUYQPCOVBQUMD-QHCPKHFHSA-N	418.497	3.404	30	40	HGEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O	35982641	COUJFENKWVQPFQ-UIJPVKIYSA-N	405.476	3.053	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314558	OUBLMEJXIMNZJH-SFEXGQDGSA-N	404.488	3.049	30	40	HGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)ccc1O	102800317	VOUGOEHXSYVQBN-NHFXJNLRSA-N	411.454	3.167	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)ccc1O	3248931	NIHGPHMGGDTNGG-VQHVLOKHSA-N	412.467	3.408	30	40	HGEB	
Cc1ccc(S(=O)(=O)Oc2ccc(C)cc2/C=N/NC2=NC(=O)[C@@H](C)S2)cc1	8685740	YRWAATZIKVZRTG-XLTHYULKSA-N	417.512	3.013	30	40	HGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20130254	GVFRUMRIYNRHFV-OAQYLSRUSA-N	424.497	3.143	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20230457	SISCMRJTOSCCCS-NRFANRHFSA-N	406.482	3.391	30	40	HGEB	
CC(=O)c1ccccc1OCCO/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	23714529	TZFBZAHIZVTVSX-PXLXIMEGSA-N	413.430	3.064	30	40	HGEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	31309933	RQVUREYUEYQQJH-AWEZNQCLSA-N	403.408	3.121	30	40	HGEB	
CCOC(=O)c1nnn(/N=C\c2ccc(Cl)cc2)c1OCC(=O)c1ccccc1	33338126	OGPFHXXLXRUWGX-UUYOSTAYSA-N	412.833	3.252	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccc(Br)cc1	38899504	SJTVUAFWOXJZPZ-MRXNPFEDSA-N	404.264	3.020	30	40	HGEB	
COc1cccc2c1[C@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359064	NZINRPXRNRXHCI-YIXXDRMTSA-N	410.436	3.078	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(OC)cc2)S(C)(=O)=O)c1	220650237	AWMGUJMBIPYHID-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(OC)c1OC(C)=O	409036210	AQKQYOWZLSKZKT-GEVRCRHISA-N	406.254	3.343	30	40	HGEB	
C/C(=N\CCn1nc(Br)c(Br)c1Br)N(C)C	4276806	ZCSRCFBOIALIQA-AWNIVKPZSA-N	416.943	3.151	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1	4766050	OXXABRSZRPTLBM-POHZPAGDSA-N	403.500	3.313	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]4C3=O)C53CC3)o2)cc1	4832023	HDUZTSGWMQHIQQ-HGHXLAPYSA-N	416.433	3.264	30	40	HGEB	
C=CCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC(C)(C)C)c1ccccc1	5000508	LSCZJKIOKGMEAP-LJQANCHMSA-N	413.543	3.149	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H](C)O)ccc1O	5408524	BFHMAPBOAGGVDZ-VLIAUNLRSA-N	411.454	3.058	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c1	5799812	ZXYKJZOXLYVMOA-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccncc3)ccc2O1	6694113	IBJSSLZMMNXSDI-IBZMOEQTSA-N	420.465	3.162	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccccc1	8378472	PNURQBZKNRGBQO-FQEVSTJZSA-N	409.438	3.073	30	40	HGEB	
N#Cc1ccccc1NC(=O)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1	10811752	HBVRJRIYRSXNIV-CQSZACIVSA-N	409.920	3.455	30	40	HGEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)c(OC)c1OC	12388920	IPSQTKOMRVCEHG-OAHLLOKOSA-N	400.435	3.317	30	40	HGEB	
Cn1nc(Br)c2c(=O)n(Cc3ccc(-c4ccccc4C#N)cc3)cnc21	60361810	SWVHBZSPTJNECF-UHFFFAOYSA-N	420.270	3.479	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCSC[C@@H]3C#N)c2)c1	95461580	WOQWRRAVMRASEA-SFHVURJKSA-N	415.540	3.185	30	40	HGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCC(=O)O)cc1	102880829	UGPJUWSGMBRQBQ-YDJIHCHBSA-N	408.454	3.039	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1	102888602	UWZKMADUIXPFRF-NHFXJNLRSA-N	410.470	3.327	30	40	HGEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225087102	QJXJHOLGGBFHJZ-UHFFFAOYSA-N	404.444	3.380	30	40	HGEB	
C=CCOc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409357392	IVQNOCDCCWRHMA-UHFFFAOYSA-N	400.232	3.312	30	40	HGEB	
CN1C(=O)C(=Cc2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)N(C)C1=S	4675269	PLQOLKNSKJADCB-UHFFFAOYSA-N	414.490	3.160	30	40	HGEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	16046806	VJCVKCQRBLUZNF-GOSISDBHSA-N	402.813	3.410	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccccc2-c2cccs2)C1=O	72391032	XPCQSQQXXABPRI-IBGZPJMESA-N	412.555	3.467	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(Br)cc1	102513065	OKRUAEALOCQDLT-IDTYTIONSA-N	406.232	3.110	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1	409201936	RHZUCKUFRGHHSK-JYRVWZFOSA-N	400.438	3.347	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1C	409328146	PLBFSCUIGHTSCV-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1)Nc1ccccc1	409352456	YYTJCCTYXSDYSJ-UHFFFAOYSA-N	414.421	3.002	30	40	HGEB	
CCC[C@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827457	CCCNVBSOVRUAME-ZUZCIYMTSA-N	420.121	3.190	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2Br)nc1	5167077	OSLNVUNTZVHKGO-YBFXNURJSA-N	411.325	3.321	30	40	HGEB	
O=C(CCn1ccc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12550660	VJCLFHLGIGHTPS-UHFFFAOYSA-N	410.499	3.141	30	40	HGEB	
C[C@@H]1CC[C@H]2[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	20412058	VLXSIFXMPPOTIR-CHESVVJASA-N	424.585	3.330	30	40	HGEB	biogenic
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304241	FXQSLSACKSBXJG-FTFAEBDGSA-N	414.980	3.373	30	40	HGEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)o1	408729424	FFTHRSLICPKRMU-JJFYIABZSA-N	412.381	3.067	30	40	HGEB	
Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408853048	PJUXLWAWAPCCFH-PXNMLYILSA-N	401.875	3.404	30	40	HGEB	
CCOC(=O)c1c(C)sc(/C=N/NC(N)=S)c1NC(=O)c1ccc(Cl)cc1	2075171	DXEUPFOSCRLQPF-DNTJNYDQSA-N	424.935	3.306	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1	2463583	HGEBDXCUNFVGDN-AEFFLSMTSA-N	416.499	3.472	30	40	HGEB	
O[C@H](CON=C1c2ccccc2-c2ccccc21)CN1CCN(c2ccccn2)CC1	2700747	CAGBFKSQJXQGCC-IBGZPJMESA-N	414.509	3.014	30	40	HGEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1Br	3356706	ZFTWMJHRJKDXSR-ZDUSSCGKSA-N	415.291	3.218	30	40	HGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1c(C(=O)N2CCOCC2)oc2ccccc12	12907326	STARIVDNNSBUPQ-OAHLLOKOSA-N	419.437	3.183	30	40	HGEB	
N#Cc1c(O)nc(SCCCN2C(=O)c3ccccc3C2=O)nc1-c1ccccc1	15831964	ABFWRDFWTDFGNX-UHFFFAOYSA-N	416.462	3.499	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	16741044	UEMKDMGEXXDTFE-KCSHYBADSA-N	407.344	3.395	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H](C)c3ccccc3)[nH]c(=O)c2C#N)cc1	31610552	HBTVDBRQCVRDKY-CQSZACIVSA-N	420.494	3.287	30	40	HGEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(C(C)C)c3nc12	39404050	JIAZNZUYQFFFLN-HKOYGPOVSA-N	403.467	3.213	30	40	HGEB	
N#Cc1cccc(OCc2ccoc2C(=O)NCC2(N3CCOCC3)CCCC2)c1	78879384	CQSJYQAUTORIEW-UHFFFAOYSA-N	409.486	3.105	30	40	HGEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OC	103337893	KIBBBOUIOGOWRS-SQRWCISFSA-N	409.232	3.085	30	40	HGEB	
CC/N=C1\S/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)N1CC	408814739	QBLXJXAYFGBRLD-SZVONTKZSA-N	414.325	3.191	30	40	HGEB	
C#CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cccc(C)c21	409035932	QRKBTUAPLLMYKC-UNOMPAQXSA-N	417.534	3.300	30	40	HGEB	
CCOC(=O)COc1cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)ccc1OC	409203872	YOGYWVYUBVBXJM-FOKLQQMPSA-N	413.499	3.309	30	40	HGEB	
COc1cccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1O	2276000	AJPROQPAVGTOTH-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O	3515895	AJOPJJUNBVXZRY-CQSZACIVSA-N	423.494	3.108	30	40	HGEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)cc1OC	4716090	SWOSKLOMEAWWPB-KRWDZBQOSA-N	402.476	3.048	30	40	HGEB	
COc1ccc(-c2nnc(SCc3nc4ccccc4c(=O)n3CC#N)o2)cc1	7061463	HPVNJHBIDZSSKD-UHFFFAOYSA-N	405.439	3.271	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1F	9969640	LMIOIKOBEBXCMH-GOSISDBHSA-N	419.836	3.448	30	40	HGEB	
COc1ccc(Cl)cc1NC(=O)CN(C)CC(=O)N(CCC#N)c1ccccc1	13095715	IPSVVQJAUYEFRK-UHFFFAOYSA-N	414.893	3.166	30	40	HGEB	
CCN(CC)C(=O)CN1CCCN(c2cc(C)c(C#N)c3nc4ccccc4n23)CC1	40072569	MEDDCGMKGZHZLR-UHFFFAOYSA-N	418.545	3.048	30	40	HGEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@@H]1c1cccc(O)c1	44920235	KMZXYPKTOABHIT-HXUWFJFHSA-N	401.426	3.397	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1	72393019	SQVKJXKZPOXILI-HXUWFJFHSA-N	400.482	3.224	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1	102801774	WEJWFJQTKOCPNX-GROYHEBESA-N	416.271	3.253	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)C(=O)O)cc1	218224586	FXQSRLQATVKFTE-SOLBZPMBSA-N	420.284	3.292	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(C(F)(F)F)c3)C2=O)cc1	408528715	BSCFMEOBZFZLNM-OAHLLOKOSA-N	405.332	3.316	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC	409207870	BRZWRSREOKFNHU-MFVBVHDHSA-N	403.456	3.085	30	40	HGEB	
COc1ccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1	2107629	UQWSTIXRTNXJIH-HMHIXTCJSA-N	416.481	3.041	30	40	HGEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccs1	4766041	OXXABRSZRPTLBM-MZKGEVEHSA-N	403.500	3.313	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccccn1	5799414	ZQAIBOASDHQIJJ-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1F	13731218	ZSXAYMPLMMLUQV-LJQANCHMSA-N	416.424	3.113	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1cc(Br)ccc1O)c1ccc(F)cc1	15181059	SCYLESRXUSXVGE-UHFFFAOYSA-N	421.222	3.397	30	40	HGEB	
C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)nn(-c2nc3ccccc3s2)c1O	17179641	CASYXUZORWMMAM-FOKLQQMPSA-N	424.452	3.178	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccccc2Br)C1=O	408536564	SCSWMJJIOAMZIG-LBPRGKRZSA-N	400.232	3.359	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	408629540	DAESFDQCNMRZEI-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)C(=O)NC1=S	408902196	LQUPZKKYDOSVCH-UKTHLTGXSA-N	417.830	3.321	30	40	HGEB	
CCOc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1OC	409358652	KXDAJCUQOYHLCI-UHFFFAOYSA-N	418.247	3.154	30	40	HGEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	4880727	RBVSBAAZEJQURT-BFTVFPACSA-N	416.528	3.487	30	40	HGEB	
CCn1cc(/C=C2/Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2cc(OC)ccc21	8993124	FQHNFJRTNHOPCI-AWQFTUOYSA-N	406.438	3.459	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(S(C)(=O)=O)cc2)nc2ccccc21	9656682	GMDAXOPCBJIWRW-UHFFFAOYSA-N	401.513	3.357	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1	19957463	GQVBSRPLFSCEIG-HZPDHXFCSA-N	421.844	3.399	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639529	WPVDHIQTDORWPW-SYWZAZHRSA-N	400.953	3.378	30	40	HGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102698937	UCFPFEYWCISDKA-SELCWUDQSA-N	422.393	3.297	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2cc(C)ccc2C)cc1)S(C)(=O)=O	224000622	KNUXAWIYVKNIJE-UHFFFAOYSA-N	402.516	3.064	30	40	HGEB	
CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	7718500	LSBSILUQDMJMMQ-ZSBAHVMLSA-N	414.552	3.473	30	40	HGEB	
N#Cc1c(N)n(-c2ccc(Cl)cc2)c2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3nc12	8934594	TUMOHCZUEMRWQK-UHFFFAOYSA-N	409.749	3.497	30	40	HGEB	
Cc1ccc(/C(O)=N/S(=O)(=O)c2cc([N+](=O)[O-])c(N)cc2Br)s1	78989364	MYRNNMLTEJZTSM-UHFFFAOYSA-N	420.266	3.003	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	102674905	LBGQXVBLUHFWSD-JDGZLABWSA-N	420.556	3.071	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1ccco1	102753564	NTLYQTPBEWZDOV-NHFXJNLRSA-N	407.470	3.145	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1	408740293	JVWAEYYJVHWDLQ-BFNDQCEFSA-N	402.819	3.015	30	40	HGEB	
COc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(C)cc2)cc1	3500806	XDOXOSXSJPGOOZ-UHFFFAOYSA-N	408.487	3.018	30	40	HGEB	
COc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)ccc1OC(=O)c1ccco1	3527508	HPKSQVOPXLYOCC-LPYMAVHISA-N	411.414	3.096	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(O)cc2)c([N+](=O)[O-])c1	5019866	WPAYLSQFKZMEST-CPNJWEJPSA-N	406.464	3.167	30	40	HGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC[C@@H](C(=O)O)C3)c(C)c12	8879465	VWUBSDVQWCDWIH-MRXNPFEDSA-N	413.470	3.230	30	40	HGEB	biogenic
Cc1cc(C)c2c(-n3cccc3)c(C(=O)NCCCc3[nH]nc(N)c3C#N)sc2n1	9378489	KDZCYUCHAOKXLP-UHFFFAOYSA-N	419.514	3.243	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	17163031	PAOQQJUASGUSML-RHSMWYFYSA-N	414.439	3.414	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	17889522	LWQMERIBLJRVOF-HTSCIXTASA-N	420.556	3.071	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	20133175	ZBFGFIIACQDZHM-FQEVSTJZSA-N	405.454	3.358	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccccc2)cc1OC	33648716	ODJGASMGJOTZQB-MTJSOVHGSA-N	417.259	3.459	30	40	HGEB	
Cc1ccc(C)c(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	113562512	KGXCSFCNWAMPTF-QGZVFWFLSA-N	417.494	3.326	30	40	HGEB	
C=CCN1CCN(C(=O)c2ccncc2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	257268916	MNTZUUJMMHJZAD-HSZRJFAPSA-N	412.493	3.225	30	40	HGEB	
CCOC(=O)c1c(C)c2c(n1C)CC/C(=C/N1CCN(c3ccccc3)CC1)C2=O	1725244	GXNBHPIRDDGTJR-VLGSPTGOSA-N	407.514	3.345	30	40	HGEB	
CCOc1ccc(NC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	2355365	XIFUKMWDPMMRCP-SFHVURJKSA-N	417.469	3.111	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O	3436102	GTRMMBFPOBHGTK-MRXNPFEDSA-N	415.858	3.196	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C31CC1	4832025	BOJFYWGNTGZTQG-HFVVASTPSA-N	403.394	3.386	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	6787121	NKQWEJPEDYXZCQ-NHFXJNLRSA-N	405.454	3.201	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)ccc1OCC#N	12563719	ZLEBPGQRQIQXOX-XWPMGHRKSA-N	400.475	3.095	30	40	HGEB	
COc1cccc(NC(=O)CN(C)[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)c1	15107969	HXXWRPSXEVBARV-ZDUSSCGKSA-N	400.866	3.118	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)s1	18212339	AYSRBHSVVDUWEG-KRWDZBQOSA-N	417.506	3.429	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccc2)CC1	82051586	HZXWBBKUNZOOBZ-NMVSFQQOSA-N	410.558	3.336	30	40	HGEB	biogenic
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310889	MHTIBKYAHNECNH-GFGLJSBJSA-N	420.943	3.184	30	40	HGEB	
N#Cc1cccc(N2CCC[C@@]3(CN(Cc4ccc(CO)o4)CC(F)(F)C3)C2=O)c1	306136532	PWCGVAHLEAKNPO-OAQYLSRUSA-N	415.440	3.298	30	40	HGEB	
CN(C)c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408739850	AYEVIXKMYBFIBW-XYHOIZSOSA-N	400.891	3.172	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(Sc3nc4ccc(C)cc4[nH]3)o2)C(=O)NC1=S	408960310	DPJRQURWMSEGPY-JLHYYAGUSA-N	424.507	3.428	30	40	HGEB	
CC(C)(C)c1cc(N2CCN(c3nc4c(cc3C#N)COCC4)CC2)nc(C2CC2)n1	1888859506	IEJOVVOXOGYWNW-UHFFFAOYSA-N	418.545	3.317	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc([C@@H](C)N(C)C)n1-c1ccc(F)cc1	2664402	AKDVXQPHUDMGMF-VLIAUNLRSA-N	418.542	3.176	30	40	HGEB	
COC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	4694681	RCNSQHCWVLVHHV-VCHYOVAHSA-N	408.435	3.347	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)NC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	9944495	JWKQBTMOZMDFDC-GFCCVEGCSA-N	419.576	3.255	30	40	HGEB	
CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1	19820018	PJIATYDHITXICW-IBGZPJMESA-N	419.529	3.391	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2	59415318	HZXWBBKUNZOOBZ-NONZBCKQSA-N	410.558	3.336	30	40	HGEB	
C=CCOc1ccc(/C=C2/S/C(=N\C)N(C)C2=O)cc1I	5829908	LVDFOTFIJJRQPM-UYVUBNSVSA-N	414.268	3.388	30	40	HGEB	
Clc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(Cl)c1	8402344	LGWKEDSPVDZLDS-CIAFOILYSA-N	422.320	3.061	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/c2nccs2)NC1=O)Nc1ccc(Br)cc1	16804962	BOENRHWSHXBUKI-JTQLQIEISA-N	411.306	3.154	30	40	HGEB	
Cc1cnc2c(S(=O)(=O)N3CCN(c4cccc(F)c4C#N)CC3)cccc2c1	25573435	YLNMGIYPJKZKJA-UHFFFAOYSA-N	410.474	3.065	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NC1CCCCCC1	32777032	OBXSCSAGVNITHV-UHFFFAOYSA-N	405.612	3.424	30	40	HGEB	
Cc1cc(N(CCC#N)C(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)ccc1Cl	32788771	KKOGLBUNOZYJTN-UHFFFAOYSA-N	416.909	3.396	30	40	HGEB	
C[C@@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	84001815	JBPPQVBXCHSXPR-NEPJUHHUSA-N	406.298	3.069	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCOC)cc1OC	102695121	VNJQHSJZVTYITC-WOOAAIBNSA-N	415.442	3.063	30	40	HGEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(Cc2ccco2)C1=O	107779294	SKMPJGVDKVHJFR-CPNJWEJPSA-N	400.390	3.107	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(C(F)(F)F)c3)C2=O)cc1	408528701	BSCFMEOBZFZLNM-HNNXBMFYSA-N	405.332	3.316	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1	6187663	DGOWRSKIBXWCKW-YDJIHCHBSA-N	410.470	3.218	30	40	HGEB	
O=C1/C(=C/c2ccc(-c3ccc(F)cc3)o2)N(CCO)S(=O)(=O)c2ccccc21	13722861	OWHOYRCMBRQNPN-AQTBWJFISA-N	413.426	3.306	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	16741042	UEMKDMGEXXDTFE-YOSPKHMWSA-N	407.344	3.395	30	40	HGEB	
COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCOCC3)C1=O)cn2C	20648018	UFCVZPCLWDUVFE-SSDVNMTOSA-N	420.465	3.341	30	40	HGEB	
C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NCc1ccc(F)cc1	24754820	BLYAWFZBDCPROD-CYBMUJFWSA-N	408.458	3.245	30	40	HGEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	72394469	WJJHAHVIANXOPK-VWLOTQADSA-N	421.541	3.437	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102490706	VRTMGWOESDYSAA-GHNGSUTGSA-N	416.393	3.320	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC	102801226	QACOLBPSUBAUKV-BJMTZXNMSA-N	423.465	3.305	30	40	HGEB	
NC(=S)N/N=C/c1ccc(OC[C@@H](O)Cn2c3ccccc3c3ccccc32)cc1	860651	PUQFEWGSCWHIKW-GDQCRLHRSA-N	418.522	3.402	30	40	HGEB	
CNC(=S)N/N=C/c1ccc(OCC(=O)Nc2c(C)cc(C)cc2C)c(OC)c1	8690563	AXKQWFRIRIQUJN-FOKLQQMPSA-N	414.531	3.066	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	101084296	HDUZTSGWMQHIQQ-BTMUWNSPSA-N	416.433	3.264	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	102545213	GILIYDBNVAWJOZ-NHFXJNLRSA-N	411.454	3.249	30	40	HGEB	
CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O	4699873	LNEVBZBERCIJJT-HLGQQVFSSA-N	401.463	3.102	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C(=O)NC1=S	5848913	DFVCXIXTRUFDNV-HKWRFOASSA-N	417.534	3.452	30	40	HGEB	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@H](C=O)[C@]2(O)C1	6614766	HPQMJXALUMCQSM-NGNVUHDHSA-N	406.519	3.042	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccncc1	6907697	IRQLEBHKBOMIBI-OAHLLOKOSA-N	409.515	3.332	30	40	HGEB	
C[C@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1sccc1C#N	8880463	UCWHYZBSGBJZDY-NSHDSACASA-N	421.475	3.001	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc(C(C)C)c4c(c3C#N)CCC4)CC2)cc1	20546506	FGFONODOBYFQET-UHFFFAOYSA-N	424.570	3.385	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(N2CCCCC2)CC1	82051311	PPRQNSMKNMTHHR-NMVSFQQOSA-N	416.606	3.464	30	40	HGEB	biogenic
Cc1ccc(C)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312827	PQUQWGCFPCJGSR-XJUSPUEMSA-N	400.525	3.219	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCOC)cc1	102927813	GQCRRRSZZFJXOE-JBCNATCCSA-N	423.465	3.328	30	40	HGEB	
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)[C@@H](C#N)C(=O)C(C)C)cc2)cc1	103503251	ARJCZADHVCXENW-IBGZPJMESA-N	412.467	3.238	30	40	HGEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)cc1	107585157	QSCXSEYBIUNILV-ODLFYWEKSA-N	420.494	3.417	30	40	HGEB	
COc1c(Br)cc(Br)cc1/C=N\N1C(=O)CSC1=S	409344512	JOJBGWMVYMJJBA-CPSFFCFKSA-N	424.139	3.414	30	40	HGEB	
N#C[C@H](C(=O)c1cccc(OC2CCCC2)c1)c1nc(N)nc(=Nc2ccccc2)[nH]1	520904590	LNGBRMFHHMNIEZ-LJQANCHMSA-N	414.469	3.431	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9187055	VQZYGBVZSORACW-XZHYIPMRSA-N	420.943	3.184	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccc(C(C)C)cc1	13724746	ALWKFNFLXLNWTP-NRFANRHFSA-N	424.545	3.300	30	40	HGEB	
O=[N+]([O-])c1ccc(Br)c(S(=O)(=O)/N=C(\O)c2ccc(F)cc2)c1	84388128	CFNJLMBHMWXTQF-UHFFFAOYSA-N	403.185	3.190	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OCC	100302844	VSXSWWHUESONNS-WBSOLVEBSA-N	424.884	3.138	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]4C3=O)C53CC3)o2)cc1	100545057	HDUZTSGWMQHIQQ-JQZZSMEOSA-N	416.433	3.264	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	102622336	PHSPKNPGSNJERP-YDJIHCHBSA-N	423.469	3.358	30	40	HGEB	
N#CCSc1nnc2n(CC#N)c3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3	2421936	DAOHRLHBVOECGN-UHFFFAOYSA-N	402.483	3.065	30	40	HGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1cccnc1	4292292	NKKSRLCWAXJGAR-MRXNPFEDSA-N	412.515	3.474	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	5799805	IQASXXVNWJQYQZ-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
C/C(=N\OCC(=O)OCC(=O)c1cc(C)n(C2CC2)c1C)c1ccc2c(c1)OCO2	7442368	CYASYXZQVGTQOO-OEAKJJBVSA-N	412.442	3.335	30	40	HGEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	11859770	TUUUHTFSIYRVLF-CJGMICOPSA-N	402.497	3.376	30	40	HGEB	
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1	17835778	VQKNVDMTYTWAPP-BBJIBYMTSA-N	402.501	3.070	30	40	HGEB	
CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n1	19796946	MQAPEJFQHGSEEL-UHFFFAOYSA-N	415.504	3.037	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1cccs1)C3=O)CN(CCN1CCOCC1)CO2	95916628	BQNCSAFUOPCXEW-UNOMPAQXSA-N	412.511	3.157	30	40	HGEB	
C=CCN(C(=S)NCc1ccccc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O	102846308	NCLVKLIOAHVROZ-HXUWFJFHSA-N	407.539	3.444	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1	102873961	WJVSTZUTYHALPR-GHNGSUTGSA-N	401.846	3.417	30	40	HGEB	
O=C(O)CCC(/C=N\Nc1ccc([N+](=O)[O-])cc1)=N\Nc1ccc([N+](=O)[O-])cc1	104357391	DDQAWCDWFSMGMY-LMOMHIITSA-N	400.351	3.234	30	40	HGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1	222652407	AXVDUGKQOYACNI-UHFFFAOYSA-N	421.478	3.054	30	40	HGEB	
Cc1ccccc1C(=O)N[C@@H](CC(C)C)C(=O)OCC(=O)Nc1cccc(C#N)c1	3299156	ZUMHCFYMPIPCGW-FQEVSTJZSA-N	407.470	3.193	30	40	HGEB	
CCCOc1c(Br)cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1OC	3549262	SINGALQULJZPSF-RTRPANQVSA-N	423.259	3.475	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(=O)[nH]c(O)c1[C@H]2c1ccc(Br)cc1	18136936	SJGSJHKLLDJWKB-ZDUSSCGKSA-N	416.275	3.439	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1	20230321	NYWDHAOOVCQIHA-HXUWFJFHSA-N	410.470	3.293	30	40	HGEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	25686472	HYGSRSFFVLOLQE-IBGZPJMESA-N	405.420	3.139	30	40	HGEB	
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]2C12CC2	100545073	BOJFYWGNTGZTQG-CVVBGWBVSA-N	403.394	3.386	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	101062488	VUJAYWXALIEEBL-IDTYTIONSA-N	417.215	3.409	30	40	HGEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	102532436	NLCYAKRNROQMCU-SELCWUDQSA-N	405.366	3.205	30	40	HGEB	
CC(=O)c1ccc(S(=O)(=O)Nc2ccc(C(=O)[C@H](C#N)C(=O)C(C)C)cc2)cc1	103503249	ARJCZADHVCXENW-LJQANCHMSA-N	412.467	3.238	30	40	HGEB	
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccc(F)cc2)cc1	225923013	FQIJNOZWSMCKKB-UHFFFAOYSA-N	406.479	3.227	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC	409213698	VJGVWKMDKJLQBB-ATVHPVEESA-N	404.488	3.165	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1	1431781	ACYJYGQSIPADMS-GCKMJXCFSA-N	409.438	3.082	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O	2110719	GGEHPMVVFSMWCY-WMZHIEFXSA-N	401.466	3.047	30	40	HGEB	biogenic
O=[N+]([O-])c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4402097	DIVRUXPKQGLQNU-RCCKNPSSSA-N	410.482	3.206	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N(C)Cc2nc3ccccc3s2)c1	8265158	KOUVGGNJUFCDQH-UHFFFAOYSA-N	401.513	3.033	30	40	HGEB	
C=CCC1(CC=C)CCN1C(=O)c1ccc2c(=O)n3c(nc2c1)CCN(C(C)C)CC3	19448593	PJUGCYYRPWVWEH-UHFFFAOYSA-N	420.557	3.400	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1S(=O)(=O)N(C)C	40283273	GONUPHIJZBZXDE-UHFFFAOYSA-N	400.460	3.020	30	40	HGEB	
COC(=O)C[C@@H](C)N1CCN(C(=O)c2cccc(Oc3ccc(C#N)cc3)c2)CC1	72309329	PIDGRDHHYKBJEJ-QGZVFWFLSA-N	407.470	3.060	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1	100480724	HDOKKAMQZREOLG-KQWNVCNZSA-N	410.480	3.164	30	40	HGEB	aggregator,in-vivo
Cc1cccn2c(=O)c3cc(C#N)/c(=N/C(=O)c4ccccc4)n(CC(C)C)c3nc12	101038481	SWCPUTIYPIHDMT-MEFGMAGPSA-N	411.465	3.226	30	40	HGEB	
N/N=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@@H](c1cnc2ccccc2n1)[N+](=O)[O-]	102980281	YOQHIYIFYQFBMO-OYJNRBEISA-N	419.228	3.208	30	40	HGEB	
COc1ccc(/C=N\OCC(=O)N2C[C@@H](C)O[C@H](C)C2)cc1OCc1ccccc1	138583636	GZRJFEAKIDFXOE-RDDUCBOVSA-N	412.486	3.261	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1F	408740314	FLAYTNLHBPSKCN-AHURVMIPSA-N	420.263	3.355	30	40	HGEB	
CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O	409195597	WQZDBIPFRKRZNY-CXUHLZMHSA-N	412.243	3.422	30	40	HGEB	
CC(C)(C)c1cn2nc(N3CCN(c4nc5c(cc4C#N)CCC5)CC3)ccc2n1	1888906828	JYAAFVFMLSWUPZ-UHFFFAOYSA-N	401.518	3.109	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	795070	BUYQAEINGYVCSH-LIRRHRJNSA-N	413.426	3.141	30	40	HGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1c(F)cccc1Cl	2151699	QXKVJIYGCXRHBQ-TVLIKWEDSA-N	410.836	3.090	30	40	HGEB	biogenic
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(C)C2=O)cc1	4699857	UXCXXCMHCQQFAL-SLNYWTKHSA-N	413.455	3.014	30	40	HGEB	
CCc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5037563	MOMDVBYWCJFNFE-QAPCUYQASA-N	405.454	3.044	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	5799866	DZVSJHHTXBIVMQ-SELCWUDQSA-N	402.853	3.462	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)[C@@H](c3ccco3)C2)cc1	7384806	KBIQMDXSZSQVJR-HXUWFJFHSA-N	415.453	3.011	30	40	HGEB	
N#Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(CC(=O)O)C1=O	9310534	DZQKMKRHXKCYAB-RQZCQDPDSA-N	410.476	3.423	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1OC	13122344	DVWCXYWEHYORHG-FQEVSTJZSA-N	420.421	3.470	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/c2cccc(O)c2)NC1=O)Nc1ccc(Br)cc1	16712059	ZLMFHDUNIKBPEO-AWEZNQCLSA-N	420.288	3.403	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl	17137745	NGTASPXKCBACGA-SFHVURJKSA-N	418.877	3.472	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccnc1	19973950	BAQGLIJFVHBJBR-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1O	22607037	FQURDCZFSNZBNQ-GOSISDBHSA-N	422.485	3.039	30	40	HGEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cccc(OCC)c21	100909729	JETYQZULSHLEDX-FCQUAONHSA-N	421.478	3.011	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1Cl	102879944	PXDUVJPJNYNFSP-SELCWUDQSA-N	418.877	3.315	30	40	HGEB	
Ic1ccc(COc2ccc(/C=N/n3cnnc3)cc2)cc1	408999522	WVEUQELOZLNAOP-AWQFTUOYSA-N	404.211	3.344	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C([N+](=O)[O-])(c4ccccc43)[C@H]2C1=O	409369330	KXWDSCLECIHPSF-ZKKFKWFVSA-N	421.412	3.343	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	795069	BUYQAEINGYVCSH-AUUYWEPGSA-N	413.426	3.141	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2)C1=O	2104497	OVSBKJHFAXWONJ-NZQKXSOJSA-N	401.466	3.047	30	40	HGEB	biogenic
C#CCOc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	4048037	VSLPIDIAECABRJ-DJKKODMXSA-N	405.208	3.219	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C(\C)NCCC(c2ccccc2)c2ccccc2)C1=O	5624578	GCSCUFNGHOCFPT-FXBPSFAMSA-N	403.482	3.337	30	40	HGEB	
CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2ccccc2F)n1	7507749	JTQJYVRGLSDCLE-UHFFFAOYSA-N	407.492	3.427	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	8905085	SVSZRGSROVWWPL-JBCNATCCSA-N	424.472	3.374	30	40	HGEB	
Cc1ccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c(Br)c1	12757020	AZGKTIHEUHCICX-UHFFFAOYSA-N	422.304	3.034	30	40	HGEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(I)c1	14166198	BQQMQIZNLCDGKD-SFQUDFHCSA-N	414.268	3.302	30	40	HGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c1	19137722	ZZXDEMANUIUDPF-NRFANRHFSA-N	424.497	3.197	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	20171240	PVOKUPQJDQQILK-IBGZPJMESA-N	412.511	3.453	30	40	HGEB	
Cc1ccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)o1	22002381	QUFBAEASJZUGKG-WIYYLYMNSA-N	414.465	3.075	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1	102522458	XBXVQIVFYJNHNS-YDJIHCHBSA-N	412.461	3.126	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccccc1	102744906	ADMGVXFRENEDHJ-NHFXJNLRSA-N	402.454	3.054	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccncc1	102857115	KAUUSXGFHZKNNY-JBCNATCCSA-N	423.513	3.162	30	40	HGEB	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(C#N)cc3)C2=O)ccc1Br	408757119	WWQGKNHHNGQDCK-OQLLNIDSSA-N	410.227	3.296	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1	2627410	DWOUWKNQETWXDA-QFIPXVFZSA-N	417.490	3.313	30	40	HGEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)c1C	8131166	LBWRAUKJJWASNN-FQEVSTJZSA-N	404.470	3.118	30	40	HGEB	
Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N(N(C)C)c3nc(N)c(C#N)c(N)c32)cc1	85409530	UPFAMXFKPHVZNY-SFHVURJKSA-N	416.529	3.498	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102718872	HUBSYOODAGYMOM-LFVOPCPISA-N	406.394	3.011	30	40	HGEB	
COc1ccccc1NC(=O)/C(=C/n1c(S)nc2ccc([N+](=O)[O-])cc21)C(C)=O	1637528	NOZWRXBLLOEPEH-JLHYYAGUSA-N	412.427	3.310	30	40	HGEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1OC	4474095	CXRDYYFAPZQJOL-WSDLNYQXSA-N	411.441	3.284	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1F)c1ccc(Br)cc1	6446126	FXXUKCWLARTDAS-INIZCTEOSA-N	420.234	3.159	30	40	HGEB	
COc1cc(OC)c(N2C[C@@H](C(=O)OCc3cccc(C#N)c3)CC2=O)cc1Cl	12796430	JURZWZYMNFAXRR-HNNXBMFYSA-N	414.845	3.325	30	40	HGEB	
Cc1ccc(N2C[C@H](C(=O)O/N=C(\N)c3cccc(C(F)(F)F)c3)CC2=O)cc1	14074988	BINTXCVTUPRUAF-CQSZACIVSA-N	405.376	3.230	30	40	HGEB	
N/N=C(/C(=O)Nc1ccc(Cl)cc1Cl)[C@H](c1cnc2ccccc2n1)[N+](=O)[O-]	17216147	YOQHIYIFYQFBMO-WTJYETQFSA-N	419.228	3.208	30	40	HGEB	
COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)S1	21132698	JQCQGKUQDRRGEX-LLVKDONJSA-N	410.710	3.209	30	40	HGEB	
C#Cc1cc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)ccc1O	67665059	NEEHJGWAKAIBAR-UHFFFAOYSA-N	409.442	3.111	30	40	HGEB	in-vitro
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(F)cc1	2443879	ZFVCHFSHOKNLRQ-UHFFFAOYSA-N	411.462	3.100	30	40	HGEB	
N#CCOC(=O)CCc1nc2cc(C(F)(F)F)ccc2n(Cc2ccccc2)c1=O	3421572	XZECXRICSHOGPJ-UHFFFAOYSA-N	415.371	3.463	30	40	HGEB	
N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21	13623989	UUQAVRCMDBGQNW-CEXWTWQISA-N	419.282	3.461	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O	21475280	BRUUWXIMUVWVMU-CYBMUJFWSA-N	421.478	3.277	30	40	HGEB	
C=CCn1cnn(CN2CCCc3cc(S(=O)(=O)N(CC)CC)ccc32)c1=S	26639125	LJEFJAZOMSGCJQ-UHFFFAOYSA-N	421.592	3.041	30	40	HGEB	
C[C@@H]1C[C@@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1	40070979	WUHATBATFJNQSJ-VQIMIIECSA-N	417.575	3.385	30	40	HGEB	
CS[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(CC(=O)O)C(=O)N1C[C@@H]1CCCO1	62716392	LMEWBKBDZPKPST-DJJJIMSYSA-N	409.891	3.004	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1	102526171	CFYUXLMRDACEDW-GROYHEBESA-N	415.471	3.030	30	40	HGEB	
Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)c(C)c1	226037729	DELTVDIPCKZAJV-UHFFFAOYSA-N	411.527	3.426	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OCC	409082023	OZSIWJXBHHOKQF-UVTDQMKNSA-N	423.332	3.327	30	40	HGEB	
COc1ccc2[nH]c3c(=O)n(/N=C/C(C)=C\c4ccc5c(c4)OCO5)c(O)nc3c2c1	2277227	DYRPQLOATZOTCS-HKAQAYLHSA-N	418.409	3.258	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)Cc2ccccc2)nnc1-c1ccccc1F	2642650	QCLOKUZRFZGKSY-UHFFFAOYSA-N	410.474	3.248	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccnc1	6787063	NKQWEJPEDYXZCQ-YDJIHCHBSA-N	405.454	3.201	30	40	HGEB	
N#CCCn1cc(C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)c2ccccc21	8133266	OWVAZGNYKMQADG-XMMPIXPASA-N	412.449	3.131	30	40	HGEB	
CC1CCC2(CC1)NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118697	ICOREYSSRURMOA-UHFFFAOYSA-N	408.424	3.381	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2cc(C)cc(C)c2)cc1)S(C)(=O)=O	224072593	JATARYAEVFPBMN-UHFFFAOYSA-N	402.516	3.064	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)c1	224943786	NBZZHRMRDXXGCR-UHFFFAOYSA-N	406.529	3.233	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)N(C[C@@H]3CCCO3)C(C)=C2C(=O)OC)cc1OC	408892731	JIGBEMILDZMBOO-KMTKGMGQSA-N	413.470	3.112	30	40	HGEB	
O=[N+]([O-])c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c(Cl)cc1Cl	409199124	BNPZPQULEBFRQL-IFRROFPPSA-N	415.212	3.113	30	40	HGEB	
COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1	409341169	DCMLSERKJKMFOR-PDGQHHTCSA-N	423.450	3.273	30	40	HGEB	
CC(C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409252	UUANLWSWBBPUOA-GVAFMPQTSA-N	403.822	3.176	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O	4251467	FHVSYSAPBYIOEG-INIZCTEOSA-N	407.518	3.213	30	40	HGEB	
CC/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(OC(F)F)cc1	5415419	HXENDGWDOTWMRB-DEDYPNTBSA-N	414.390	3.070	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@@H]2c1ccc(OC(=O)c2cccnc2)cc1	5444575	VFTVHNXJDUHBRC-LJQANCHMSA-N	407.495	3.463	30	40	HGEB	
COc1ccccc1/C=N/N(C)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	6169367	CPETULISJQFZIQ-HAVVHWLPSA-N	409.538	3.331	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8739382	NJHYMKYXGZMOLA-KRWDZBQOSA-N	410.382	3.376	30	40	HGEB	
CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCCN(C)C	9483393	KBCUNNTURYIRAU-LJQANCHMSA-N	412.578	3.408	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccs1	13568009	WVHFMKBXCJUVHB-POHZPAGDSA-N	403.500	3.314	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	17028494	GIYIGOFMLVUBPI-BZHIBMDNSA-N	418.515	3.060	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(O)c2)cc1OC	18198456	UTVWWQPLKMOBMI-IVZQSRNASA-N	418.453	3.417	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N(CCc1ccccc1)Cc1ccncc1	71853306	LFAXQFNZCALFPC-UHFFFAOYSA-N	414.509	3.463	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2cc(Br)ccc2OC)s1	223978985	DVOVURLKIWNHND-UHFFFAOYSA-N	422.351	3.388	30	40	HGEB	
CCCCO[C@H]1Oc2ccccc2C(=O)[C@@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137688	OXROVPVGEFBIAR-FXDLTUPKSA-N	402.472	3.071	30	40	HGEB	
CCOCCCn1cnc2c[n+](CC(=O)c3ccccc3)cc(Br)c21	1834598	IXCWAGOQXZQRBA-UHFFFAOYSA-N	403.300	3.396	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)s1	9206248	URVPHLRXIFTIBH-UHFFFAOYSA-N	405.892	3.268	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1OC)C2=O	20517735	YRUXXRRBDJWRNH-STZFKDTASA-N	413.470	3.112	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	32639524	WPVDHIQTDORWPW-DXNFXHBHSA-N	400.953	3.378	30	40	HGEB	
C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1sccc1C#N	32776500	SELFSRUAPHLCDZ-JTQLQIEISA-N	419.846	3.142	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N/NC(=S)NCC)cc1Br	35153251	CHZSVNCTGMNTPK-CAOOACKPSA-N	419.142	3.042	30	40	HGEB	
Cc1ccc2sc(N3CCN(CCNC(=O)c4ccc(C#N)cc4)CC3)nc2c1C	56952936	HQRXJIFURKDNIJ-UHFFFAOYSA-N	419.554	3.337	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)Nc2cnn(CC3CC3)c2)CC1	72303790	YTAOIEXUJXGIBH-UHFFFAOYSA-N	406.446	3.268	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101303249	UADHNVFKACQWFE-QTTXMIHLSA-N	400.953	3.296	30	40	HGEB	
CC(=O)Oc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409404524	DOLRFGWIBCZCKZ-KLDKWKSESA-N	417.465	3.160	30	40	HGEB	
C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1ccc(C(C)(C)C)cc1	2454492	HEFPXKPNDMLTAW-UHFFFAOYSA-N	416.547	3.200	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1	4194298	YIFMTEOMTVBMDG-ORPRQENYSA-N	411.498	3.425	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc1OC	13769866	FLRJPIAIXHWNOY-HUHIGAQKSA-N	419.466	3.322	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)c1	19973847	TVNHSZHOSLTFPX-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C=CCN(C(=O)Nc1ccc(OC)cc1)[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	100166955	XCXSRXPNWRNFOG-IBGZPJMESA-N	409.442	3.056	30	40	HGEB	
COc1ccc([C@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1OC	218008950	LKDAYTAXNUOYEO-NRFANRHFSA-N	406.486	3.489	30	40	HGEB	biogenic
C=CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)OC)C1=O	4648651	OEZJSDSHKWEZJE-MDWZMJQESA-N	412.261	3.223	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(N(C)C)cc1	6621475	OXGHKUBUQCYGDO-OAQYLSRUSA-N	424.497	3.376	30	40	HGEB	
C=CCSc1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1	10490566	FUEQXGAYXNRHHO-UHFFFAOYSA-N	415.529	3.367	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	14197812	RTXPLVZLOGQQFB-UHFFFAOYSA-N	409.433	3.084	30	40	HGEB	
C[C@@H](c1nc2ccccc2s1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	23909290	SZCCFUBCDQCWIQ-HNNXBMFYSA-N	412.540	3.235	30	40	HGEB	
C=CCN(CC(=O)N1c2ccccc2CC[C@H]1C)S(=O)(=O)c1ccc(OC)cc1	25811612	PGGCINJBBMIIAO-QGZVFWFLSA-N	414.527	3.240	30	40	HGEB	
N#Cc1cccnc1OC1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)CC1	96102873	RABJXXZUHWHKPV-INIZCTEOSA-N	424.888	3.030	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1	101311911	QDFKUIGHNAKBKK-APPTVTTBSA-N	405.328	3.005	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(N(C)C)cc2)cc1	102496344	KGQHIWYQRKGKIY-JBCNATCCSA-N	422.481	3.348	30	40	HGEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102868400	WVUJSSYSGOAFAL-GHNGSUTGSA-N	410.382	3.307	30	40	HGEB	
Cc1ccccc1-n1c(=O)c(/C=N/N2CCOCC2)c(O)n(-c2ccccc2)c1=S	102887812	MHDGDNLJUWCWKI-HZHRSRAPSA-N	422.510	3.038	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1	409198892	AEROLWDJRJVROT-PDGQHHTCSA-N	400.500	3.380	30	40	HGEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCN(C)C	4042431	HSPQLIQNDNZCFV-MRJHHRETSA-N	420.465	3.425	30	40	HGEB	
N#CCCNC(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1	22917020	AOQKDOVVACDYFG-UHFFFAOYSA-N	402.951	3.216	30	40	HGEB	
COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCOCC3)C1=O)cn2C	28182443	UFCVZPCLWDUVFE-JJFYIABZSA-N	420.465	3.341	30	40	HGEB	
N#CCOc1ccc(Br)cc1/C=c1\sc2nc3ccccc3n2c1=O	197644072	VXQRUOAEZYMKLF-YBEGLDIGSA-N	412.268	3.122	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	4015872	PYDRQEWGKYTRNL-NFJKTXFASA-N	424.412	3.345	30	40	HGEB	biogenic
CCOc1ccccc1/C=N/N1CC(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	4064179	GRWHRRIQAMPUAM-FYWXSZBBSA-N	416.481	3.043	30	40	HGEB	biogenic
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	5249625	ZUGKMSCLLJQKQB-QLTQQZPISA-N	407.344	3.395	30	40	HGEB	
CCN/C(=N\c1cccc(OC)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O	6707982	YKIUGDOSXYPYKZ-KRWDZBQOSA-N	401.463	3.497	30	40	HGEB	
CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	7718501	LSBSILUQDMJMMQ-DBWZVEGISA-N	414.552	3.473	30	40	HGEB	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	8718654	NPJVQDPMYCCOJN-NRFANRHFSA-N	404.451	3.179	30	40	HGEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9374214	QMXKNJVQALYNTO-LJQANCHMSA-N	413.470	3.164	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1ccc(S(=O)(=O)NC(C)C)cc1	12993306	LISUTIGRSRPTCL-UHFFFAOYSA-N	412.471	3.189	30	40	HGEB	
COc1ccc(C(=O)/C=C/c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)c(OC)c1	13147582	NCAUBJWZOYSWPH-KTRBRXNASA-N	424.906	3.118	30	40	HGEB	
N#Cc1cc(C#N)c(SCc2cc3c(cc2Br)OCCO3)nc1N	25665532	HQXAOLQZFPJZSK-UHFFFAOYSA-N	403.261	3.233	30	40	HGEB	
CCCCOc1ccc(/C=N\NS(=O)(=O)c2cc(OC)ccc2OC)cc1OC	32575632	XSAOCSGXKBAWNH-STZFKDTASA-N	422.503	3.204	30	40	HGEB	
O=C(NCC#Cc1ccc(C(F)(F)F)cc1)NCC[S@@](=O)Cc1ccccc1	78992927	OSUSALOBVIIHDN-NDEPHWFRSA-N	408.445	3.305	30	40	HGEB	
C[C@@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	84001633	RTNLUPWBOWWRJP-DGCLKSJQSA-N	406.298	3.069	30	40	HGEB	
COC(=O)c1cccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1C	198137091	PEMPBNYGKJHSJD-AFUMVMLFSA-N	419.481	3.346	30	40	HGEB	
C=CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409127315	QNBQWUGSOKPPPF-MRXNPFEDSA-N	419.861	3.378	30	40	HGEB	
CN(C)c1ncc(CN2CCC(c3cccc(Nc4ccc(C#N)nc4)n3)CC2)cn1	585293297	DZBUJNZFJXYAQZ-UHFFFAOYSA-N	414.517	3.327	30	40	HGEB	
CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC	694936	ICAGNURCJHQZGO-WOJGMQOQSA-N	413.293	3.169	30	40	HGEB	
CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O	5578453	MESZUNKTCYOZRK-KRWDZBQOSA-N	416.503	3.157	30	40	HGEB	
C=CCOc1ccc([C@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1OC	8739193	IXOADLRRXGZYEG-MRXNPFEDSA-N	403.438	3.484	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)c1	12418464	YAEPXTGXKABNSR-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
CCOC(=O)C(=O)/C(=C\N=C(/S)Nc1c(CC)cccc1CC)C(=O)OCC	16958394	FZKVWISOALOFJA-NTCAYCPXSA-N	406.504	3.088	30	40	HGEB	
Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	19857980	XWNRVNNTXKPRLD-IBGZPJMESA-N	411.527	3.242	30	40	HGEB	
CCCCOc1ccc(/C=N/N=C(\c2ccccc2)C23CN4CN(CN(C4)C2)C3)cc1	22001512	FFDLTODBUYPOJE-GKHFXRNLSA-N	417.557	3.494	30	40	HGEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N[C@@H](c1ccccc1)c1nccn1C	22261287	IAHZRIUFYQHIOW-APWZRJJASA-N	412.453	3.345	30	40	HGEB	
C#CCN(CC(C)C)C(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O	72337283	PAWSDFJUBWSBLF-UHFFFAOYSA-N	410.499	3.053	30	40	HGEB	
Cc1ccc(/N=C(\O)CN(C)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1F	82062662	DXHBLZUGZCDIOK-UHFFFAOYSA-N	414.481	3.129	30	40	HGEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccccc1	409084418	VIPMNROHJGOPNK-ZSOIEALJSA-N	407.831	3.432	30	40	HGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1	409357826	KHZWZCDMFBGCMV-BOPFTXTBSA-N	411.414	3.403	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	5266769	PEFMNLLEEWIETR-WFJJUKAGSA-N	410.536	3.398	30	40	HGEB	
COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	6072785	UZNAZOJJGSTXDE-DTOZUZIGSA-N	414.410	3.269	30	40	HGEB	biogenic
COc1cc(CCNC(=O)c2c(C)oc(-n3cccc3)c2C#N)c([N+](=O)[O-])cc1OC	11081796	KKKIGNPGZZWTBI-UHFFFAOYSA-N	424.413	3.148	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1	19862728	SDOVYCIYLMSREC-SFHVURJKSA-N	415.490	3.072	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635294	ZIGAWRSTZJBBLP-VTNSMKTPSA-N	404.916	3.271	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310895	MHTIBKYAHNECNH-OOADYSHXSA-N	420.943	3.184	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102673363	LWQMERIBLJRVOF-CQOSDQHZSA-N	420.556	3.071	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCC	108034018	NIANKFYRQVGXLO-GZTJUZNOSA-N	410.426	3.077	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cn1	225918351	OLTWOGTUNWMJFB-UHFFFAOYSA-N	414.458	3.354	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC	409031875	BUVAEKBMAJYOQK-LCYFTJDESA-N	411.321	3.442	30	40	HGEB	
C=CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)c(OC)c1	879549	HWGIRMXXFILYII-GFCCVEGCSA-N	400.500	3.479	30	40	HGEB	
CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2394493	ACIVIROIWGZWTE-SFHVURJKSA-N	409.534	3.358	30	40	HGEB	
COc1cc(C#N)c(NC(=S)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC	4053086	UAKZUQHKPNMRIT-UHFFFAOYSA-N	411.531	3.136	30	40	HGEB	
CCCC(=O)C1=C(c2ccc(OC)c(OC)c2)N(C(=O)CCC)n2cnnc2S1	4518327	AQJOQKVAHHNMOC-UHFFFAOYSA-N	416.503	3.404	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5370312	BFGVLEXRZHPPRL-WWTZIWLLSA-N	407.344	3.251	30	40	HGEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)c1	6787140	CYUNVXNORQIOCE-NHFXJNLRSA-N	410.470	3.218	30	40	HGEB	
Cc1[nH]c(=O)nc(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)c1C#N	10026907	GQTFKNKGLAFBMR-UHFFFAOYSA-N	406.427	3.256	30	40	HGEB	
C=CCNC(=O)[C@@H](C)OC(=O)c1cc(-c2ccccc2)c(N2CCOCC2)s1	12509505	SBUQVCFWBGXGIF-OAHLLOKOSA-N	400.500	3.099	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CN(C)CCc1ccc(OC)c(OC)c1	16485024	UJERFKRNZOKEDK-UHFFFAOYSA-N	403.504	3.070	30	40	HGEB	
Cc1cccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22998194	JJBAQNCIKLBOPB-UHFFFAOYSA-N	406.511	3.455	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639117	AODZHPWFZQBJNL-FXSDRVPOSA-N	404.916	3.127	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]1C2	59415319	HZXWBBKUNZOOBZ-KAVBHCITSA-N	410.558	3.336	30	40	HGEB	biogenic
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])s2)sc2cc(OC)c(OC)cc21	101035618	TUJWFJYYELHLEX-ZCXUNETKSA-N	403.441	3.064	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314517	BFGVLEXRZHPPRL-PTTFWAKNSA-N	407.344	3.251	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315938	PYRMGAMDBUDISL-WBWGMUNBSA-N	407.344	3.251	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(Cl)cc1	102516140	YVDWZBDCBLRGNR-LFVOPCPISA-N	413.905	3.499	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102673365	LWQMERIBLJRVOF-JDGZLABWSA-N	420.556	3.071	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccccc1	242575094	NRZOWCCHSARESM-WAOWUJCRSA-N	419.474	3.228	30	40	HGEB	
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H]([C@@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	1630987	IJLXMTZKWYAOTD-DZGCQCFKSA-N	409.181	3.058	30	40	HGEB	
Cc1cc(/C=N/N2CCOCC2)c(C)n1-c1ccc(I)cc1	3237077	GJXFEHQILNXTHF-XDHOZWIPSA-N	409.271	3.365	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OC	5007505	UVNFHXNHRNMJPF-LFIBNONCSA-N	403.456	3.085	30	40	HGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	5516309	TUSNMUUTGKROKQ-ZEYQEJGOSA-N	416.524	3.490	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1	13721959	OXGZZECNTZXIDR-GOSISDBHSA-N	416.909	3.210	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	13724750	ALWKFNFLXLNWTP-OAQYLSRUSA-N	424.545	3.300	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(C#N)C=O)cc1	218223702	CDPNNEAPGCJZSD-KSZLIROESA-N	404.285	3.406	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229504	ZSRAFIGGUAYBRO-ULZHZIGZSA-N	410.605	3.242	30	40	HGEB	
COC(=O)c1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc1	408720861	GCZGIAOMPXCPPR-WSDLNYQXSA-N	409.425	3.053	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5373840	PMRRWQZGQQSGOI-MYLWSRITSA-N	423.604	3.180	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	5565244	CYHRAGHBKCOFRE-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cccc(OC)c2)cc1	9660432	AGHKFQGURHVMQF-BTYIYWSLSA-N	403.442	3.106	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCC(=O)OCC)C1=O	15012779	YLWBSEJQTWHITR-ZROIWOOFSA-N	424.272	3.061	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O	16903595	LPKNPGRXEUPBHC-RBUKOAKNSA-N	405.498	3.287	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1	19832232	WJNSEFOSGMTATA-FQEVSTJZSA-N	413.470	3.398	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1	20149895	WJODJSJPSWQRHP-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cc(C)ccc21	32101953	UCPWMZCVANSFBL-XMMPIXPASA-N	412.449	3.447	30	40	HGEB	
CC/C(=N\NC(N)=S)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1	33760537	FXCOVEDPUDBTMM-CJLVFECKSA-N	401.488	3.008	30	40	HGEB	
C=CCn1c(S[C@H](CC)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1	35655248	HMEIGPPVTPKTES-CYBMUJFWSA-N	415.548	3.449	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	72391024	BMGYMXUIAVDSAB-NRFANRHFSA-N	410.489	3.155	30	40	HGEB	
C=CCN1CCN(c2ncc(-c3ccnc(N4CCCC4)n3)c(-c3ccco3)n2)CC1	72396618	NRWHMKLTPXZGAE-UHFFFAOYSA-N	417.517	3.102	30	40	HGEB	
C=CCCO[C@@H](C)C(=O)Nc1n[nH]c2ccc(NC(=O)[C@@H](C)OCCC=C)cc12	95451810	IMESTZXSWIJOGJ-CABCVRRESA-N	400.479	3.402	30	40	HGEB	
C=CCOc1ccc(/C=C/C(=O)N(C)[C@@](C)(C(=O)OC)c2ccccn2)cc1OC	95462370	BSQZRORDYYBEBX-ABSORMQESA-N	410.470	3.215	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccccc2OC)sc2cc(S(C)(=O)=O)ccc21	100874549	YGABORCVAQZLRB-VXPUYCOJSA-N	402.497	3.042	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](C)CC)S[C@H]2CS(=O)(=O)C[C@H]21	101317119	FEWZRKZTZGBVPO-DFNRKXPPSA-N	408.589	3.459	30	40	HGEB	
COc1ccc(/C=N/N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c(OC)c1OC	102727480	IFQMZNNEDWNXAU-GJOJOWEBSA-N	407.430	3.185	30	40	HGEB	
CCCCCCCCNC(=O)C(=O)Nc1ccc(CCCN2CCOCC2)cc1	103768680	KPHVQNXFTPBORX-UHFFFAOYSA-N	403.567	3.367	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	222356550	VSXSWWHUESONNS-KUZPIKSRSA-N	424.884	3.138	30	40	HGEB	
C=CCNC(=O)c1ccc(OCC)c(CN(c2ccc(F)cc2)S(C)(=O)=O)c1	224798463	ZSNLGFVXLANCRW-UHFFFAOYSA-N	406.479	3.106	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccco1	5799400	QRAKCIYKUYRRAJ-YDJIHCHBSA-N	412.486	3.442	30	40	HGEB	
C=CCOc1cccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)c1	6753201	RFJHRCJQXDTBGM-JOCHJYFZSA-N	405.454	3.193	30	40	HGEB	
Cc1cccc(C(=O)N[C@H](C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1	18252502	PTYGIWKNXCKTSW-UZLBHIALSA-N	407.470	3.192	30	40	HGEB	
C=CCNC(=O)CN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	22277187	YEPRUSIDJBSYRT-UHFFFAOYSA-N	408.907	3.155	30	40	HGEB	
C[C@@]1(c2ccccc2C(F)(F)F)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	40116564	QVTISBIBIXHPSD-IBGZPJMESA-N	403.360	3.423	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccco2)cc1Cl	102520512	MDGGYDWLCJAAPA-GHNGSUTGSA-N	418.877	3.315	30	40	HGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccc(Cl)cc1	102737012	CAVQMLBRGZRQSX-SELCWUDQSA-N	416.909	3.053	30	40	HGEB	
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118917098	GHPORMLBYXHFAV-MVCQNCSWSA-N	416.514	3.240	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)N(C[C@H]3CCCO3)C(C)=C2C(=O)OC)cc1OC	408892735	JIGBEMILDZMBOO-ZCWPUFOUSA-N	413.470	3.112	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409075610	XLXUNEINCBVTMC-HGLKBHAMSA-N	423.874	3.349	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1	2463584	HGEBDXCUNFVGDN-FUHWJXTLSA-N	416.499	3.472	30	40	HGEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1	2729409	JYNPRFCGOZMPIM-DVCONVQISA-N	401.463	3.102	30	40	HGEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)cc1	4600561	IQPRYPQVZGUFGR-KZKMUKRCSA-N	414.462	3.175	30	40	HGEB	
CCc1nc(S[C@H](C)C(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1C#N	5239043	BJRBYMNKDTVPRP-SECBINFHSA-N	407.293	3.086	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1	5799840	VQMXBBBYMLUYEP-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1	6905851	DCSOKQMXYPCHIF-GOSISDBHSA-N	411.483	3.014	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)N1CCN(c2cccc(Cl)c2)CC1	10326921	ZNIJEOXGORWXML-UHFFFAOYSA-N	403.269	3.152	30	40	HGEB	
Cc1ccc(NS(=O)(=O)c2ccc(C(=O)N3CCSC[C@@H]3C#N)cc2)cc1C	95461582	XHWUMXYSKIAFQA-SFHVURJKSA-N	415.540	3.185	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	100199627	YTLXKLVBJVXWPN-LBHDORRHSA-N	403.394	3.242	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1cccs1	102522828	BEOJZHQLNXCYCQ-ILCKISKLSA-N	414.439	3.257	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(O)c(OC)c1	103978728	SSNFDKZKDXNKEH-YDJIHCHBSA-N	411.454	3.167	30	40	HGEB	
O=C1CCCC(O)=C1[C@H](c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C1C(=O)CCCC1=O	105406027	NEEWNGJBUOZWKT-QGZVFWFLSA-N	402.359	3.090	30	40	HGEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	408768619	HWUZHMNRCWTEKH-LDADJPATSA-N	419.437	3.271	30	40	HGEB	
Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)nc(C)n1	3339748	OTIVOIWMTQNJCH-UHFFFAOYSA-N	407.455	3.018	30	40	HGEB	
CCCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(C#N)c3)nnc12	3452357	LBXAVDQRKIDYKU-UHFFFAOYSA-N	418.482	3.057	30	40	HGEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	4681861	QGBWPHMAXAWRBK-BWORXHKJSA-N	401.419	3.145	30	40	HGEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(OCC)cc2)c2nc3ccccc3nc12	5100328	LEEROKZETNAPFX-VULFUBBASA-N	414.469	3.363	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)ccc1O	6196023	JDTJIRZREIONQC-FQEVSTJZSA-N	411.454	3.406	30	40	HGEB	
O=[N+]([O-])c1cc(/C=N/n2c(S)nnc2-c2ccccn2)ccc1N1CCCCC1	6347232	UYSGONHYAQEDBV-FYJGNVAPSA-N	409.475	3.410	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1	13693420	PLDWEHPJKJLWLX-HXUWFJFHSA-N	420.444	3.350	30	40	HGEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)C2CCC2)C1	19014186	HONZDQYXUCPYJQ-RUZDIDTESA-N	401.510	3.059	30	40	HGEB	
C[C@@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)Nc1sccc1C#N	32776499	SELFSRUAPHLCDZ-SNVBAGLBSA-N	419.846	3.142	30	40	HGEB	
Cc1ccc(Cl)cc1S(=O)(=O)NCC1CCN(c2ncccc2C#N)CC1	70922462	SCVYMGBNSYHJHI-UHFFFAOYSA-N	404.923	3.110	30	40	HGEB	
CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100710181	GXDMVUXXQWPASS-QWTBAESASA-N	411.370	3.373	30	40	HGEB	
Cn1nccc1CN1C(=O)CS/C1=N\c1cnn(Cc2cccc(Cl)c2)c1	101584831	KPNACURTUUCMJR-PYCFMQQDSA-N	400.895	3.081	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(SC)cc2)cc1	224995051	HJAPPHYJHLDCSN-UHFFFAOYSA-N	407.513	3.342	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	263612912	YRFXGQHBPBMFHW-LPSMTHTASA-N	418.505	3.494	30	40	HGEB	
C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C)ccc1OC	408531740	QIMOWWJVSHDUCS-UHFFFAOYSA-N	408.907	3.155	30	40	HGEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@]1(O)C(F)(F)F	408564247	XEOKHHVXGLHRNJ-GOSISDBHSA-N	423.778	3.478	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)ccc1OCC#N	12563723	ZLEBPGQRQIQXOX-RCZYONFSSA-N	400.475	3.095	30	40	HGEB	
N#Cc1ncn(CC(=O)Nc2cc(-c3ccc4c(c3)CCC4)nn2-c2ccccc2)n1	14143908	MHQSXVVPBNDCJK-UHFFFAOYSA-N	409.453	3.130	30	40	HGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1	30495526	SZYXNRBLHZMSNB-UHFFFAOYSA-N	400.500	3.199	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	32634202	PZDKCAHNXFLFFO-IUTYPILCSA-N	400.953	3.378	30	40	HGEB	
COC(=O)c1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cc1	32644923	LMWUMHXVQXJAKT-UHFFFAOYSA-N	420.425	3.448	30	40	HGEB	
Cc1cnn(CCN(CCOc2cccc(C#N)c2)CCOc2cccc(C#N)c2)c1	70038655	SYDHYCXQIFBLEZ-UHFFFAOYSA-N	415.497	3.395	30	40	HGEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)nc3ccccn3c2=O)cc1OC	96113931	KKZWWGKKDSLLGG-MRXNPFEDSA-N	424.453	3.059	30	40	HGEB	biogenic
N#Cc1ccc(CN2CCC[C@@H](c3ccnc4c(C(=O)N5CCCC5)cnn34)C2)cc1	306134470	NOTIEWUSKDLBAX-HXUWFJFHSA-N	414.513	3.217	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1	5045083	PQOHBAMQBBYUGB-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
COc1cc(/C=C/C(=O)c2sc(N3CCOCC3)nc2C)cc(OC)c1OC	5212168	XQHPOQHJVLAZKA-AATRIKPKSA-N	404.488	3.210	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)cc2)cc1	5988151	OGJUXLCXCHQMNM-LJQANCHMSA-N	417.421	3.277	30	40	HGEB	
C[C@H](Sc1ccccc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059759	VWZRRBNVHQNJFT-AWEZNQCLSA-N	403.529	3.277	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccccc1F	20309155	DURKYYMSUNESTG-SFHVURJKSA-N	418.852	3.325	30	40	HGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3ccc(OCc4ccccc4)cc23)CC1	20736167	HOUYQPCOVBQUMD-HSZRJFAPSA-N	418.497	3.404	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3cnn(-c4ccccc4)n3)n2)n[nH]c1=S	23041847	FAKAONPLTOSKHW-UHFFFAOYSA-N	424.515	3.007	30	40	HGEB	
CN1/C(=C\C(=O)Cn2c(S(C)(=O)=O)nc3ccccc32)C(C)(C)c2ccccc21	32751608	GURLBTLLTONGNK-MOSHPQCFSA-N	409.511	3.320	30	40	HGEB	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2cc([N+](=O)[O-])ccc2O)c1C	36024707	XQGFQUYLZLBOMJ-AWQFTUOYSA-N	420.389	3.433	30	40	HGEB	
C=CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(C(=O)OCC)ccc21	100874174	WAMLKDKQBSMUFR-KYAFNBKBSA-N	424.478	3.333	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1Cl	103888154	XPWKIHVLVLZBSW-KWQVZSTISA-N	410.813	3.439	30	40	HGEB	
c1ccc2c(c1)OCCCCCN/C(=N/CCN1CCOCC1)c1cccnc1O2	643571421	LXBXBVQXOXZKGD-UHFFFAOYSA-N	410.518	3.105	30	40	HGEB	
O=C1C(Cl)=C(NNC2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21	1697065	UZKRDNJREQUCJG-UHFFFAOYSA-N	413.216	3.140	30	40	HGEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	2726610	IIOAVJKALSMRSR-INIZCTEOSA-N	408.325	3.381	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)c1	5799831	IQASXXVNWJQYQZ-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13152520	KAXGOGFCVGBBGH-ODLFYWEKSA-N	424.410	3.059	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	13556283	BABMYHDKZIYDQI-XZHYIPMRSA-N	420.943	3.184	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	33936470	DNONYFKEVARLFG-JLBUNGTFSA-N	415.461	3.392	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	36638730	OITDWUQOCQABCJ-GXXQIEGQSA-N	404.916	3.127	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)s1	225840429	CXFCSHMWEIQYDD-UHFFFAOYSA-N	405.910	3.057	30	40	HGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)O	408908074	ATNOQWBLXDDABX-LSCVHKIXSA-N	424.207	3.275	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccc(F)cc1	409068645	BKIQPJLYIHUSIN-UHFFFAOYSA-N	424.428	3.281	30	40	HGEB	
COc1cc(OC)c(C(=O)OCC(=O)Nc2ccccc2SCC#N)cc1OC	3378672	NMSKMAWUELWURY-UHFFFAOYSA-N	416.455	3.124	30	40	HGEB	
C=CCn1nnnc1NCc1cc(Br)cc(Br)c1OC	7602058	LLFUSEWXJQTODY-UHFFFAOYSA-N	403.078	3.005	30	40	HGEB	
N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1	12798909	MTFIVUZHXRQJTA-QGZVFWFLSA-N	403.463	3.437	30	40	HGEB	
CC[C@@H]1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O	17888141	OLXFRYCORSVBQP-BLRPHQBRSA-N	414.531	3.201	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1CCN(Cc2cccs2)CC1	23127529	OSAVZRGCMJLWLH-UHFFFAOYSA-N	416.934	3.240	30	40	HGEB	
Cc1cc(N(CCC#N)C(=O)CN2CCN(c3nccs3)CC2)ccc1Cl	34865647	FDKPZLSYUNNRAH-UHFFFAOYSA-N	403.939	3.174	30	40	HGEB	
CCc1nnc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)s1	35288614	BGLNXXQCYVFARG-UHFFFAOYSA-N	415.500	3.268	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	36007136	NHCBRCUYEZDDCQ-FNPDAIBNSA-N	421.409	3.395	30	40	HGEB	
Cc1cccc(-n2c(=O)c3sccc3n(CC(=O)Nc3cccc(C#N)c3)c2=O)c1	57490230	UNIZWHPNCGDSRU-UHFFFAOYSA-N	416.462	3.033	30	40	HGEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2ccncc2O)n(Cc2ccc(F)cc2)c1C	79054920	AWYCRROARLOZQX-UHFFFAOYSA-N	422.416	3.060	30	40	HGEB	
COc1cc2ncnc(N3CCC(COc4cc(C#N)ccn4)CC3)c2cc1OC	1889214617	RVHLWVCMIASLNI-UHFFFAOYSA-N	405.458	3.209	30	40	HGEB	
CO/N=C/CC(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1	4041289	YDOOGIYKLAQFNN-DJKKODMXSA-N	410.835	3.427	30	40	HGEB	
CN(CCOc1ccc(Br)cc1)C[C@H](O)COc1ccc(C#N)cc1	8036349	YTPFRDGVDWSSNF-KRWDZBQOSA-N	405.292	3.071	30	40	HGEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8462629	CVRQNBYNUTWBSK-MRJHHRETSA-N	424.497	3.157	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	15894446	RBHYFNVYFYPUCN-XCJAOTHZSA-N	418.515	3.060	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635316	OITDWUQOCQABCJ-YUZSZTEXSA-N	404.916	3.127	30	40	HGEB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3C[C@@H]2C=O)cc1	40210123	CNBSFPUPNCMFJA-XBORSJSESA-N	401.509	3.300	30	40	HGEB	
COc1ccc([C@H]2[C@@H](/C(O)=N/c3ncn[nH]3)c3ccccc3C(=O)N2C)cc1OC	95475360	ZYCXYVKTOFMMFW-ROUUACIJSA-N	407.430	3.021	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1	102433411	AAKIVSYPQBEFNF-SELCWUDQSA-N	405.385	3.251	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)s1	102933250	SKSZNLZTIQTTMG-IDTYTIONSA-N	405.545	3.195	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCCO2	409302035	DZBQAQDSVFUPFD-UHFFFAOYSA-N	414.259	3.375	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1	4114975	IBJSSLZMMNXSDI-YMTYPPQLSA-N	420.465	3.162	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1	4419102	IXGLOLDQISFILL-KRWDZBQOSA-N	421.497	3.381	30	40	HGEB	
C=CCNC(=O)c1c(NC(=O)COc2ccc([N+](=O)[O-])cc2)sc2c1CCCC2	5638985	ZQRMBYLZWOPJCL-UHFFFAOYSA-N	415.471	3.468	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccncc1	13691941	WYVRURKVNDGMJY-HXUWFJFHSA-N	404.470	3.093	30	40	HGEB	
N#Cc1ccc(OCC(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	14910117	ZFVPBBIELNCRTB-UHFFFAOYSA-N	424.810	3.353	30	40	HGEB	
O=S(=O)(N/N=C/c1ccccc1I)c1ccc(Cl)cc1	17092425	IEEATPCPNJLCJF-CXUHLZMHSA-N	420.659	3.257	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@H]2c1ccccc1	20635617	NVLRMYHEPCOUBQ-KRWDZBQOSA-N	405.502	3.096	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@H]1c1ccco1	102753566	NTLYQTPBEWZDOV-YDJIHCHBSA-N	407.470	3.145	30	40	HGEB	
COc1cc([C@@H]2O[C@@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc(OC)c1OC	103012185	IAWPCTGRNYZZJU-MPSQCAORSA-N	422.441	3.221	30	40	HGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)cc2)c2cc(Br)ccc21	2488741	DVRSQJRFJUWCIQ-HXUWFJFHSA-N	416.271	3.451	30	40	HGEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)c1	21799869	GMMFLDHCZZAWTK-BQYQJAHWSA-N	404.426	3.281	30	40	HGEB	
C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)cc1	44845010	OCKHRVYEMHCSHT-UHFFFAOYSA-N	400.500	3.429	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(Cc2ccccc2)CC1	82051488	GYITWWJGOHLJSX-WIAZEZMVSA-N	424.585	3.331	30	40	HGEB	biogenic
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	100974467	KJMXHZRQHWXQDY-OSWCTPNJSA-N	408.526	3.438	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)s1	102494240	BSDHRHOZMHSOKD-IBOXJLQUSA-N	419.934	3.397	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1	102787748	LQKBCTLTCFIHCN-RELWKKBWSA-N	421.906	3.170	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccc(Cl)cc1	226050182	AVQMPTQRWOKHJG-UHFFFAOYSA-N	417.918	3.295	30	40	HGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)c(C)c2)c(=O)c1C#N	409369773	WPENDAIMPIJQTD-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1	1889115718	ZCYGEHQNSOTGHB-UHFFFAOYSA-N	424.511	3.115	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1	4194295	YIFMTEOMTVBMDG-GMVOTWDCSA-N	411.498	3.425	30	40	HGEB	
COc1cccc2cccc([C@H]3C4=C(CC(C)(C)CC4=O)Nc4[nH]c(=O)[nH]c(=O)c43)c12	4487897	ZGPBOMVOZWSUNR-SFHVURJKSA-N	417.465	3.426	30	40	HGEB	
Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1cccc(Br)c1	5020296	RTGPZFKHOULWTR-LFIBNONCSA-N	405.255	3.359	30	40	HGEB	
COc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	5238244	IOLGCJXEJYGFRO-ZDUSSCGKSA-N	406.467	3.436	30	40	HGEB	
C[C@@]1(c2ccc(Cl)cc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9983090	DRRWQUKSWKSKDL-IBGZPJMESA-N	417.252	3.271	30	40	HGEB	
COc1ccc([C@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1	39936135	WIRSZDUJZMZDFW-URXFXBBRSA-N	409.530	3.123	30	40	HGEB	
COc1cc(C#N)ccc1OCCCC(=O)N1CCN(C)c2nc3ccccc3nc21	40132392	LKNVQBQUGLMNHU-UHFFFAOYSA-N	417.469	3.152	30	40	HGEB	
C#CCOc1ccc(CN2CCC3(CC2)Nc2ccccc2C2=NCCN23)cc1OC	72327137	BZYGBRAADAKBRB-UHFFFAOYSA-N	416.525	3.187	30	40	HGEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N(Cc3cccnc3)C3CC3)c(=O)c21	72335370	XWGVUUYEVMHXQZ-UHFFFAOYSA-N	417.469	3.025	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	102931051	JXPWQSWMYHNBHF-GHNGSUTGSA-N	401.846	3.417	30	40	HGEB	
N#C[C@]1(N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242687957	VBBHDRAUXTYMDC-OAGGEKHMSA-N	411.708	3.263	30	40	HGEB	
N#Cc1nn(-c2ccc(Br)cc2)nc1N1CCN(Cc2ccccc2)CC1	256046360	FLPLKAVZXQZBIH-UHFFFAOYSA-N	423.318	3.224	30	40	HGEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408726856	VNDLKEHDUKVKQH-LWYVLQSBSA-N	403.394	3.386	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2C[N+]3(Cc4ccc([N+](=O)[O-])cc4)CCC2CC3)cc1	1821012	COYZJCMJAOUPMW-JRSYVHTFSA-N	417.507	3.418	30	40	HGEB	
CCC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OC)C(F)(F)F	2191728	XJBHKFGDYYYTGN-XXFAHNHDSA-N	403.426	3.114	30	40	HGEB	
Fc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCOCC3)n2)cc1	4535520	PSWBVNCFWGAHHN-YDZHTSKRSA-N	411.416	3.176	30	40	HGEB	
CCCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](C)C3)c2ccccc21	9926759	ODERCYKKGQKVGD-SHACYNPGSA-N	424.497	3.088	30	40	HGEB	
C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2cccc(C)c2)c1=S	16769583	UMLHCBDQSFVEID-UHFFFAOYSA-N	419.514	3.340	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19593188	JLPZSJHVAZVGLU-QHCPKHFHSA-N	406.526	3.406	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	20445211	JPRNHRXTSSLUMC-FTFAEBDGSA-N	414.980	3.373	30	40	HGEB	
COC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)C(C)C)cc1)C(F)(F)F	100274289	IXBAHNVSUHQTRB-NGZBARDMSA-N	410.776	3.391	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1	101308737	LPPFMCMQFRAXMS-WBWGMUNBSA-N	405.328	3.005	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1	102529471	PEXSPTYSZQFXFI-SELCWUDQSA-N	401.846	3.417	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N\C(=O)C3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102602546	LWQMERIBLJRVOF-XJUSPUEMSA-N	420.556	3.071	30	40	HGEB	
C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3F)ccc2O1	102681705	CMXLQCWLSHTVMJ-FEETXENISA-N	424.472	3.132	30	40	HGEB	
CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@H]2[C@@H]3C=C[C@@H](CC3)[C@H]2C1=O	217435465	GXDMVUXXQWPASS-CHXJFHCSSA-N	411.370	3.373	30	40	HGEB	
Cc1ccc(C(=O)O)cc1/N=C\c1cc(C)n(-c2ccc(S(N)(=O)=O)cc2)c1C	408964599	DUMNLVXHAVJCGM-FMCGGJTJSA-N	411.483	3.499	30	40	HGEB	
O=C1CSC(=S)N1/N=C/c1cc(Br)c(O)c(Br)c1	3229310	HOSOYLASWSYYAN-QLKAYGNNSA-N	410.112	3.111	30	40	HGEB	
CCC(=O)N1CCN(c2ccc(/N=C/c3cc([N+](=O)[O-])cc(OC)c3O)cc2)CC1	4121218	GTPZXCFXACFNPQ-HYARGMPZSA-N	412.446	3.118	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(F)cc1	4736238	SEWPLMYUYYYTRO-UHFFFAOYSA-N	404.496	3.415	30	40	HGEB	
O=C(OCC#CCSc1nnc(-c2ccco2)o1)c1cc2ccccc2oc1=O	4776403	VDZKMSWCYQTWLN-UHFFFAOYSA-N	408.391	3.389	30	40	HGEB	
COC1=C[C@]2(C=CC1=O)c1cc(OC)c(OC)cc1CCN2C(=O)c1ccccc1	5811790	ZXBDJAOBNBGAOO-XMMPIXPASA-N	405.450	3.267	30	40	HGEB	
C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1	5970697	KAPPFMVJHTZFLT-INIZCTEOSA-N	420.469	3.373	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)c1	6812683	OBHVMXHKYCPOKZ-JBCNATCCSA-N	420.465	3.425	30	40	HGEB	
CN(CC(=O)Nc1ccccc1Br)CC(=O)N(C)C1(C#N)CCCCC1	7018111	LMMMECKQKIKPLC-UHFFFAOYSA-N	421.339	3.004	30	40	HGEB	
N#Cc1ccccc1NC(=O)CN1CCN(Cc2csc(-c3ccccc3)n2)CC1	22834117	BGODTCDSWDWWTL-UHFFFAOYSA-N	417.538	3.438	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)cc2)c1	30115194	XVGATRRFEQPXBX-CYBMUJFWSA-N	410.417	3.108	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC	32111765	NOIWJGLCZSNLON-MDWZMJQESA-N	411.277	3.129	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(Cl)ccc21	101041737	MSZSEIJOIHXTIM-ZZEZOPTASA-N	404.900	3.134	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1	101308738	LPPFMCMQFRAXMS-PTTFWAKNSA-N	405.328	3.005	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(N(C)C)cc2)cc1	102496337	KGQHIWYQRKGKIY-MRJHHRETSA-N	422.481	3.348	30	40	HGEB	
CN1C(=O)/C(=N/Nc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21	102985734	ZEPXIQKSISIMHS-DEDYPNTBSA-N	409.280	3.314	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	222356672	VSXSWWHUESONNS-RKWJULQJSA-N	424.884	3.138	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](C)CC)S[C@H]2CS(=O)(=O)C[C@@H]21	226814989	FEWZRKZTZGBVPO-XMGBCVDJSA-N	408.589	3.459	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409405510	OCMUYAWPJFWBEB-IDPBPBMLSA-N	417.421	3.315	30	40	HGEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	902779	KFIGXEREEFGJSL-NRFANRHFSA-N	411.454	3.240	30	40	HGEB	
COCc1cc(C)nc(N/N=C/c2cc3c(cc2Br)OCO3)c1C#N	4181555	XAWOWEQBMMAWJG-IFRROFPPSA-N	403.236	3.345	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1	5490185	NRJXBYNNCBGZQJ-ZSOFBXJNSA-N	409.438	3.360	30	40	HGEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S1)c1ccc(C)cc1	13941996	BRXZBJSUCCJYIZ-PDERCVKFSA-N	424.482	3.034	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	18143448	YTZIMPIEEOJHSQ-OAQYLSRUSA-N	424.497	3.321	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCN(C)C)cc1	20149759	MSQLSDXSYMQFDX-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(Cl)c(F)c3)no2)c1=O	38652790	LQDGGIHWUBNXKV-UHFFFAOYSA-N	412.808	3.240	30	40	HGEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccccn2)CC1	45432844	ASMNWGHXJDGTGT-UHFFFAOYSA-N	416.447	3.416	30	40	HGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1	102737009	CAVQMLBRGZRQSX-GHNGSUTGSA-N	416.909	3.053	30	40	HGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2	225356804	NFAUGXFKBHDCTL-UHFFFAOYSA-N	400.500	3.291	30	40	HGEB	
C=CCN(c1nc(C)c(Br)c(OC)n1)S(=O)(=O)c1ccc(C)cc1	854205	WBPIOKVFHNRHTB-UHFFFAOYSA-N	412.309	3.246	30	40	HGEB	
COC(=O)C[C@H](CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(F)c1)c1ccccc1	1413210	MLACUOPCPKGEAQ-DYESRHJHSA-N	411.429	3.457	30	40	HGEB	
N#Cc1ccc(/C=C(/C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)cc1	3240142	WKHLLHNUBMSBHI-FOWTUZBSSA-N	402.497	3.420	30	40	HGEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	102930692	YTGAPFKRESYPEE-IBOXJLQUSA-N	422.422	3.381	30	40	HGEB	
COCc1cc(C)nc(N/N=C\c2cc(Br)cc(OC)c2O)c1C#N	103372357	FYIMTYDJAFHCOF-ZBKNUEDVSA-N	405.252	3.331	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409101414	YFFBCOCHPBWFPY-GMROUXNLSA-N	424.272	3.059	30	40	HGEB	
C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1C	4082066	GRVTYUXARUFGLR-QNQNADBQSA-N	410.543	3.463	30	40	HGEB	
COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC(=O)Nc1ccccc1C#N	4949027	SDSXSIBVYPSHLB-UHFFFAOYSA-N	414.487	3.385	30	40	HGEB	
C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC	27021558	XGKKXJJCKQXPFK-HKNOJCFBSA-N	417.490	3.443	30	40	HGEB	
Cc1ccccc1/N=C1/NC(=O)/C(=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)S1	59459379	UAYVPCFXAIULIF-AUWJEWJLSA-N	400.372	3.409	30	40	HGEB	
CS[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716393	LMEWBKBDZPKPST-BFUOFWGJSA-N	409.891	3.004	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318054	UZSOSKUMFLYYIG-ZYGCFWSJSA-N	400.525	3.219	30	40	HGEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)Cc1ccc(OC)c(OC)c1	222882764	XNDOFQDLEKTXKT-MRXNPFEDSA-N	414.477	3.105	30	40	HGEB	
CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C#N	225771396	ZNPYDPQFULDYSG-UHFFFAOYSA-N	409.398	3.079	30	40	HGEB	
COC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	408930855	CXJGZMWLJLZPOY-YDZHTSKRSA-N	418.877	3.488	30	40	HGEB	
C=CC(=O)Nc1ccc(O)c(C(=O)N2CCN(c3ccc(C#N)cc3Cl)CC2)c1	1139401682	JKHZNVBLAJOVFF-UHFFFAOYSA-N	410.861	3.004	30	40	HGEB	
COc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	852727	PENPNERYCSETMP-ZQFKLAOWSA-N	409.441	3.445	30	40	HGEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1	8744342	ATFWXFJGEMHMFC-FOKLQQMPSA-N	418.365	3.421	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1cccc(F)c1	13567997	JBNIJRAKDJNNFN-WILYLXEWSA-N	415.461	3.392	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O	19137976	WBIDKMZMCOQEQV-KRWDZBQOSA-N	423.450	3.344	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccnc1	19972616	RCGWEADQONGRIM-NRFANRHFSA-N	423.513	3.319	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314554	OUBLMEJXIMNZJH-GFGLJSBJSA-N	404.488	3.049	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccccc1	1464346	OPQVAMNUXUEJPT-OAQYLSRUSA-N	424.472	3.126	30	40	HGEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2nc3ccccc3n2C)cc1OC	7343337	KLBXJQQZGVJIIG-UFFVCSGVSA-N	402.838	3.233	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741175	ICLMLEKCAJCGLV-JVBYBSERSA-N	406.451	3.107	30	40	HGEB	
N#CCCN(C(=O)CN1CCC[C@@H](c2nnc3n2CCCCC3)C1)c1ccccc1	32894947	GUMREQGSSRZXBO-LJQANCHMSA-N	406.534	3.131	30	40	HGEB	
CSc1nc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)nc(N(C)C)n1	100291012	ZJHBECAOIQMCSZ-FPLPWBNLSA-N	417.438	3.031	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(N5CCCCC5)CC4)[C@H]3[C@@H]3O[C@]132	100771713	OBUBCWVJPUPRGV-WKQAXJRZSA-N	416.606	3.462	30	40	HGEB	biogenic
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2cc(F)ccc21	100874424	CRUCHAAYPRMVMY-LNVKXUELSA-N	409.442	3.422	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313953	UISHXNVLDBBONJ-MHXCMXBESA-N	404.916	3.127	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)c1	102493056	MPABRQLJLOWURY-NHFXJNLRSA-N	401.422	3.107	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	169304997	KZKKWYQBWMMMGH-YPEVVPDNSA-N	416.433	3.120	30	40	HGEB	
COC(=O)[C@@H](C)Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409366025	YOFKGHMLDARAKV-CQSZACIVSA-N	417.421	3.078	30	40	HGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2cc(C)cc(C)c2)c(=O)c1C#N	409371911	JOMNKBJRFKMBHP-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1	5446311	MGJLKGHTFNSXNB-KRWDZBQOSA-N	416.271	3.328	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccnc2)cc1F	16736492	AVDYJLJQLXPGPF-HXUWFJFHSA-N	419.412	3.403	30	40	HGEB	
COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc1OC	17089464	KAOWTCJSQCZYPR-WOJGMQOQSA-N	413.293	3.169	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C#N)cc1	32777030	JEQCCCWAXGBPIG-UHFFFAOYSA-N	410.547	3.095	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	33936425	VYDRJZSBHAVLJT-TZOQJCELSA-N	403.500	3.233	30	40	HGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1	102002740	ARGWFZYTCMXASJ-YOEKFXIASA-N	414.498	3.308	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102799956	ADCHSNNWYTYDIP-ISYIFQNYSA-N	408.410	3.196	30	40	HGEB	
C[C@@H](Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)C(=O)O	409343718	HXSLGBVZZMRCHM-SECBINFHSA-N	422.224	3.143	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	2632054	GQMKWQQCHNTSMW-NVAXRVGSSA-N	402.401	3.155	30	40	HGEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nc2sc(CC)cc2c1=O	2642761	YWDJNBAHJGPXKC-UHFFFAOYSA-N	411.512	3.061	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N(C)C)cc1	4181382	CNTUGGQQYWFDAI-XSFVSMFZSA-N	419.507	3.137	30	40	HGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(OC[C@@H]3CCCO3)cc2)n1	6880272	OLELUNDAVVUVGM-DLBZAZTESA-N	400.456	3.043	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9423570	CQSFVEWVAWQBJV-GPASRXLFSA-N	410.561	3.123	30	40	HGEB	
CCOc1cc2c3c(c1)/C(=C1/S/C(=N/C(C)=O)NC1=O)C(=O)N3C(C)(C)C=C2C	14729779	CDYYSXHMVLDMTC-ICFOKQHNSA-N	411.483	3.104	30	40	HGEB	
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@](=O)CC(=O)Nc1ccccc1	35683088	HJKCELSFWPPMOG-NDEPHWFRSA-N	414.918	3.455	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)cc2)cc1	72333056	HSNXCRRDLIEOCN-QVKFZJNVSA-N	403.442	3.106	30	40	HGEB	
COc1ccc(Nc2[nH]nc(NS(=O)(=O)c3cc(F)ccc3F)c2C#N)cc1	95944012	IEQTUHOTPXEISZ-UHFFFAOYSA-N	405.386	3.113	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@@H]3C23CC3)cc1Br	100724542	RYZLDYYLFYBHJY-MBZGMTBISA-N	414.303	3.046	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309299	KZBKHOZEDHEZNV-XJUSPUEMSA-N	400.525	3.219	30	40	HGEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	224960527	BKCCQYRINJFOJN-UHFFFAOYSA-N	422.890	3.173	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(OC)c2)C(=O)NC1=S	231566063	QLSNSOJNSQPYHV-SFQUDFHCSA-N	408.479	3.087	30	40	HGEB	
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1	257331204	XRUOWMSUIGEUKE-XMSQKQJNSA-N	418.541	3.253	30	40	HGEB	
Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(C)n1-c1ccc(C#N)cc1	409393608	RGGVZBFBJRYWSI-UDWIEESQSA-N	411.421	3.027	30	40	HGEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	575611984	HVXHMPFLIMBFQI-AWEZNQCLSA-N	412.298	3.492	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1	2463587	HGEBDXCUNFVGDN-SJLPKXTDSA-N	416.499	3.472	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1	2699852	UTIKDUCGNWIQFV-APWZRJJASA-N	419.524	3.439	30	40	HGEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)C1=O	3579473	TVAVDSPTMFUIEI-ATASCALFSA-N	401.444	3.030	30	40	HGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)CC1	4325502	UIKVIVVNIWEHQZ-LJQANCHMSA-N	415.497	3.122	30	40	HGEB	
CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)OCc1cccc(C#N)c1	7995948	MSSFZNOCNADZKG-DEOSSOPVSA-N	417.465	3.237	30	40	HGEB	
Cc1c(N/N=C2\C=N/C(=N/C(=O)c3ccccc3)S2)c(=O)n(-c2ccccc2)n1C	9090485	ZFLAHHDQHRBYKY-XGGGDOKISA-N	418.482	3.224	30	40	HGEB	
NC(=O)[C@H]1CC(C(=O)Nc2cccc(C#Cc3cccs3)c2)=NN1c1ccccc1	30770468	UUPDSEKGRKOFHX-OAQYLSRUSA-N	414.490	3.207	30	40	HGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C	119195918	HISHZYNDXGKOJS-MICDSINYSA-N	404.503	3.060	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1	254401397	DPZVTARSLXDWKA-SNHGZMDHSA-N	417.421	3.315	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3)C2=O)cc1	408536009	PMWFEKWPSKHRQG-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3C(F)(F)F)C2=O)cc1	408537649	WLMNLUARZFVLHR-CYBMUJFWSA-N	405.332	3.316	30	40	HGEB	
COCC[C@H](NCc1cc(O)n2ncc(C#N)c2n1)c1ccc(Cl)c(Cl)c1	1170253003	IHUOCHXGJVVGCY-INIZCTEOSA-N	406.273	3.481	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	6658479	UIZUPRXMCDMDHA-WWTZIWLLSA-N	407.344	3.251	30	40	HGEB	
O=C(OCC(=O)N1CCc2ccccc21)c1ccccc1N/C=C/C(=O)C(F)(F)F	9670534	VEGPOLLXZFENEL-PKNBQFBNSA-N	418.371	3.490	30	40	HGEB	
CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)COc2ccccc2C#N)CC1	12558231	XXEBBDJVWAXKOL-UHFFFAOYSA-N	418.419	3.346	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1	13127800	QBJZPVCWQZHEKU-TZIWHRDSSA-N	423.465	3.461	30	40	HGEB	
CN(C(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2)c1ccccc1	20573569	VEQWMZMXYLZSNB-UHFFFAOYSA-N	422.554	3.424	30	40	HGEB	
COc1ccc(CCNc2c(C#N)c3c(c4nncn24)CN(C(C)C)CC3)cc1OC	20713907	OQIYGQPBPJKHNN-UHFFFAOYSA-N	420.517	3.039	30	40	HGEB	
Cc1cccc(/C(O)=N/S(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1[N+](=O)[O-]	48514030	RDHNDXPPXIJYEX-UHFFFAOYSA-N	413.333	3.487	30	40	HGEB	
C=CCn1/c(=N\C(=O)Cc2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21	101119879	GPZWBQUHPQGEST-ZBJSNUHESA-N	422.478	3.241	30	40	HGEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408811494	RDRINHHOSBIZSV-XSFVSMFZSA-N	412.401	3.224	30	40	HGEB	
CCOC(=O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	408960449	FVURPCYRUSKXDI-MFKUBSTISA-N	419.481	3.427	30	40	HGEB	
C=C1[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C	3205519	NRMLPJXDEJBKJE-ROUUACIJSA-N	410.386	3.499	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(=O)[nH]c(O)c1[C@@H]2c1ccc(Br)cc1	4171804	SJGSJHKLLDJWKB-CYBMUJFWSA-N	416.275	3.439	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)s1	4427899	FOMCQMKECFUJPC-MRXNPFEDSA-N	403.479	3.039	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cccc(OC)c1	4736043	UFRNODPWCOJQBB-UHFFFAOYSA-N	402.505	3.030	30	40	HGEB	
COc1cc(C(=O)c2c(N)c(C#N)cn3c2nc2ccccc23)cc(OC)c1OC	6584198	VHDZVMWSYYMZGI-UHFFFAOYSA-N	402.410	3.198	30	40	HGEB	
Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2)S(C)(=O)=O	6882267	FSZGQVSQLGKIAG-CYBMUJFWSA-N	417.556	3.458	30	40	HGEB	
COc1ccc(/C=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3ccccc3Cl)S2)cc1	9087238	MAHOTZAPLQUHTK-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	9187296	PMZVSYXBDUJEDY-WFJJUKAGSA-N	420.943	3.184	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccccc2)C[C@@H](C)O1	12311666	JMTMILMEJLDPET-SCTDSRPQSA-N	415.497	3.167	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O	16903613	KKJFWXMDKALAHT-RTBURBONSA-N	405.498	3.287	30	40	HGEB	
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1	19234253	HANFBAPEIJHZSD-UHFFFAOYSA-N	406.511	3.316	30	40	HGEB	
C=CCn1c(N)nnc1SCc1ccc(S(=O)(=O)c2ccc(C)cc2)cc1	32780004	GOFZVFYPXJKNKG-UHFFFAOYSA-N	400.529	3.480	30	40	HGEB	
CC(C)c1ccc([C@@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	100416093	XCDDTEUAFJAIOR-GOSISDBHSA-N	413.477	3.372	30	40	HGEB	
N#C[C@@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218236462	VBBHDRAUXTYMDC-OWCLPIDISA-N	411.708	3.263	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3Br)C2=O)cc1	408538282	ZZJFDMQZTNFLLW-CYBMUJFWSA-N	416.231	3.059	30	40	HGEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(OC)cc3)c(=O)c2C#N)cc1	409199611	ICZMLMGOFYKFBV-MLPAPPSSSA-N	417.421	3.380	30	40	HGEB	
COc1ccc2c(=O)n(CC3CCN(c4nc5c(cc4C#N)CCC5)CC3)cnc2c1	1889211488	VHKGNHNEKXYJHJ-UHFFFAOYSA-N	415.497	3.077	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccccc1	1464345	OPQVAMNUXUEJPT-NRFANRHFSA-N	424.472	3.126	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cccc(OC)c1	5163387	HGRYMYAKHOQKQN-CPNJWEJPSA-N	406.464	3.080	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1	5799433	APOXRNFKOBAMMI-JBCNATCCSA-N	423.513	3.162	30	40	HGEB	
Cc1ccc(NC(=O)COc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCCC1	6049571	MGKIGINJTGXAKO-UHFFFAOYSA-N	413.499	3.059	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccccc1O	6673865	MKOPEYAZLIPPDM-CPNJWEJPSA-N	406.464	3.167	30	40	HGEB	
COc1cc(NC(=O)CSc2nc(C3CC3)nc(C)c2C#N)cc(OC)c1OC	12921817	JOPJJJHVLGJDOB-UHFFFAOYSA-N	414.487	3.291	30	40	HGEB	
Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)c1	13069029	XPMKAUAKPSLBOI-UHFFFAOYSA-N	415.515	3.263	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@@H](O)c3ccco3)c(O)nc2c1	18045710	HTIXPTBDACLMKL-ODHYRZOZSA-N	405.370	3.386	30	40	HGEB	
CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N	19851579	RTTXJVRGSKNVCD-UHFFFAOYSA-N	414.874	3.342	30	40	HGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	20264773	XPELIZIFTLZBHY-FQEVSTJZSA-N	410.470	3.374	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	32634139	IOTWUUQYIGGBFY-YKHTYXQRSA-N	400.953	3.378	30	40	HGEB	
COc1ccccc1C(=O)N[C@H](C(=O)OCc1cn2ccccc2c1C#N)C(C)C	32895992	CBJOWTFOUXUSEQ-NRFANRHFSA-N	405.454	3.317	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	33936408	VQQHHTRRVYLITH-VOZBZGINSA-N	401.434	3.002	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Cc1ccc(Cl)cc1)OCO3	35311347	DGLDEDOEWULUFE-UHFFFAOYSA-N	408.845	3.259	30	40	HGEB	
C[C@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccccc1Br	84001813	JBPPQVBXCHSXPR-RYUDHWBXSA-N	406.298	3.069	30	40	HGEB	
CC1(C)COB(c2cnc(OCc3ccccc3)nc2OCc2ccccc2)OC1	169856376	MRUSBJLGIGLWMC-UHFFFAOYSA-N	404.275	3.403	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCC[C@@H](C)C2)n1	225925052	XMBUODFPHGGNHL-CYBMUJFWSA-N	401.565	3.127	30	40	HGEB	
CCOC(=O)[C@@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F	2050144	KMXVYEJOZYWJKY-MRXNPFEDSA-N	403.426	3.258	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccncc1	6907612	UEDTXARSRTYSKT-UHFFFAOYSA-N	410.459	3.474	30	40	HGEB	
C[C@@H](c1ccccc1)n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	2619751	VWQPJNMNOYBHLJ-INIZCTEOSA-N	406.511	3.470	30	40	HGEB	
CCc1ccc(N2/C(=N/C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	7718498	LSBSILUQDMJMMQ-ZPTLURPKSA-N	414.552	3.473	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Br)cc1	12982752	PEHVMVNNUFUPJY-UHFFFAOYSA-N	422.304	3.172	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1	17082846	MKDPWDQBZUDFFM-APWZRJJASA-N	404.466	3.479	30	40	HGEB	
COc1ccc(CC/N=C/c2c(C)[nH]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1OC	18088150	OTFQOSHECLBQDA-LPYMAVHISA-N	410.430	3.061	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(Cl)cc2)[C@@H](C#N)C(=O)N3)cc1	19957471	GQVBSRPLFSCEIG-CVEARBPZSA-N	421.844	3.399	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	100301897	TTXFRXHXLOPRKT-VDMNEFHJSA-N	421.384	3.381	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312455	YVMDHCCRUCNAMH-YTCPRFGJSA-N	414.552	3.229	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2CCCN(C)C)cc1	102509862	DHYHDHNNAWMUBB-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1	102925187	PHJSZPMLOACCKO-LFVOPCPISA-N	405.410	3.403	30	40	HGEB	
COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OCC(=O)Nc1ccccc1	409074536	MTVUVTCCGRUQBB-YDZHTSKRSA-N	421.413	3.462	30	40	HGEB	
O=C(O)c1ccc(COc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409402747	FZJARGFBLBPHSH-IDPBPBMLSA-N	416.433	3.105	30	40	HGEB	
COCC[C@@H](NCc1cc(O)n2ncc(C#N)c2n1)c1ccc(Cl)c(Cl)c1	1170253004	IHUOCHXGJVVGCY-MRXNPFEDSA-N	406.273	3.481	30	40	HGEB	
C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3ccccc3Cl)cc2)n1	1431033	MKRBWEFKMLDVDU-QFIPXVFZSA-N	423.904	3.491	30	40	HGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21	4554841	UUOSRMOIEPWKLT-HXUWFJFHSA-N	416.271	3.451	30	40	HGEB	
Cc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1O	5273369	IKJHIUUEXLJFJH-UHFFFAOYSA-N	407.426	3.427	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	5390998	LKIJRFMIKXVJHL-UHFFFAOYSA-N	414.473	3.374	30	40	HGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(O)cc3)c2c1	8024160	PBELYEMCOBORCG-NRFANRHFSA-N	406.438	3.409	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc(N[C@@H](C)C(=O)Nc2cccc(C#N)c2)ccc1C	12633129	JKUMALOQSFLIKA-INIZCTEOSA-N	414.531	3.336	30	40	HGEB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cccc(C#Cc4cccs4)c3)ccc21	12858227	JXYXIOKPYJNASE-UHFFFAOYSA-N	415.474	3.423	30	40	HGEB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1cccc(C#N)c1	21224737	JRNBKRFRBFRSDF-UHFFFAOYSA-N	411.405	3.226	30	40	HGEB	
N#Cc1c(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)sc2c1CCCC2	32103547	KXHXPWYLVMERKU-UHFFFAOYSA-N	414.508	3.251	30	40	HGEB	
CCOC(=O)c1cnn(-c2ccc(/C(O)=N/c3nc(-c4ccccn4)n[nH]3)cc2)c1C	53526984	KPHCKHOTYGZQDF-UHFFFAOYSA-N	417.429	3.174	30	40	HGEB	
Oc1ccccc1/C=N\CCCN1CCN(CCC/N=C\c2ccccc2O)CC1	104067829	AJDOIPXSGKUXJL-DQIQZUARSA-N	408.546	3.034	30	40	HGEB	
CC/N=C1/S/C(=C/c2cc(Br)ccc2OCC(=O)O)C(=O)N1CC	408932760	ZCLCLFCBIZOUHQ-WXLRXACCSA-N	413.293	3.225	30	40	HGEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(N)=O	409210612	FWYIPLPMDBYZIF-SOPDTMHMSA-N	405.520	3.039	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3ccccc3F)ccc2O1	4037506	YORFZOKUUKWPGU-QKKBWIMNSA-N	424.472	3.289	30	40	HGEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCC)c(Br)c1	7008218	ZEVSDCUJHGFIIM-FRKPEAEDSA-N	409.147	3.428	30	40	HGEB	
O=c1[nH]c2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/c1ccccc1Cl	9109779	GODANTZFNFHJPW-DNTJNYDQSA-N	417.650	3.469	30	40	HGEB	
COc1ccc2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c(C)nc2c1	12995375	AIUMDWCMFDOSQI-UHFFFAOYSA-N	400.482	3.382	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1	16035718	PAHAYLHFVXNQDE-FPYGCLRLSA-N	417.324	3.263	30	40	HGEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)cc1	20715014	PYGAYZFSRXBYMG-ACJLOTCBSA-N	406.398	3.429	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	32634482	RNVSOQHDZRPKRE-LMCNMRDDSA-N	416.952	3.140	30	40	HGEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3[nH]nnc3c2)cc1OC	32719509	JWWMGEGXFXNYIY-GOSISDBHSA-N	422.485	3.353	30	40	HGEB	
Oc1ccccc1/C=N/CCCN1CCN(CCC/N=C/c2ccccc2O)CC1	104067835	AJDOIPXSGKUXJL-FQHZWJPGSA-N	408.546	3.034	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	106756281	BPDOPJJPEARENB-AQTBWJFISA-N	416.499	3.309	30	40	HGEB	
COc1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c1	408536233	QMGZECADBAJNNL-OAHLLOKOSA-N	405.332	3.316	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc2c(c1)OCO2	409018393	HFPBFYJPVWBTAZ-GIKHVEQZSA-N	413.455	3.079	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F	816255	NJFQXSBWEXDVBI-OEPMTFCVSA-N	415.461	3.390	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc3c(c2)CCCN3Cc2ccccc2)C1=O	5848905	IEXNLLNPYQLZFU-HKWRFOASSA-N	401.466	3.287	30	40	HGEB	
C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)NC12CC3CC(CC(C3)C1)C2	7564477	RPMHFEMXLDQXEM-KWJFTMPMSA-N	409.486	3.169	30	40	HGEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1cccs1	8551048	PNGNJXWUCNQWHG-DVJAAEQPSA-N	408.526	3.438	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F	13686332	AGJZUBSTKQTHFP-LJQANCHMSA-N	406.417	3.339	30	40	HGEB	
C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccccc1C#N	14157206	NZDMYGPAGSKPRU-INIZCTEOSA-N	420.469	3.373	30	40	HGEB	
Cc1ccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCCC4)c(C#N)c32)cc1C	25500533	ISBCDAJMYLNTDD-UHFFFAOYSA-N	413.485	3.104	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	35898397	ZZBMTCCXPKTQKJ-XNPNBVRTSA-N	401.459	3.154	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1cccc(C(=O)O)c1	100260791	FTVJOAVZXBBECH-UKAHEONWSA-N	412.423	3.082	30	40	HGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@H]1c1cccc(Cl)c1	102739724	UFKMYJYZEQXZAO-GHNGSUTGSA-N	416.909	3.053	30	40	HGEB	
CCCCOc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4cccc(OC)c43)c2=O)cc1	9312676	ZEUJGMAYWIRRGG-YDZHTSKRSA-N	406.442	3.241	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	9358585	JYOCBOZYLLLUCE-HXUWFJFHSA-N	409.438	3.182	30	40	HGEB	
COc1ccc(-c2nnc(S[C@H](C)C(=O)N(CCC#N)c3ccccc3)n2N)cc1	9729779	KDPTWZWAZUXTLD-OAHLLOKOSA-N	422.514	3.095	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1OC	15030316	IHOZOBFCOANCNR-UHFFFAOYSA-N	401.488	3.044	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2-n2nc(C)cc2C)cc1	25013513	KMHHBWGAKLWLLN-UHFFFAOYSA-N	410.499	3.206	30	40	HGEB	
C#CCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)N1	49171926	RBGYVCZLDVAPIH-SFTDATJTSA-N	404.514	3.337	30	40	HGEB	biogenic,in-vitro
N#Cc1ccc(OCCN(CCOc2ccc(C#N)cc2)CCn2cccn2)cc1	70004005	XKVCGWOMIMXILC-UHFFFAOYSA-N	401.470	3.086	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	70664637	YVPGZUWNVLRAKT-YIMZLLHESA-N	402.462	3.026	30	40	HGEB	biogenic
COc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408538018	YMYORLIBHMJAJZ-ZDUSSCGKSA-N	405.332	3.316	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1	409357936	KTJUTTGLDRZVGZ-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
COc1ccc(-c2nnc(S)n2/N=C\c2ccc(OC)c(OC)c2OC)cc1	1473630	RVZSVSAMASIINM-JAIQZWGSSA-N	400.460	3.150	30	40	HGEB	
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2cccs2)C1=O	4715753	XUUUPQUEKKVRFW-QEDPKASPSA-N	402.453	3.266	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N2C(=O)CS/C2=N\c2ccccc2OC)cc1	4966044	DBKSMJNYENVXOZ-HNENSFHCSA-N	406.485	3.046	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5321557	LWQMERIBLJRVOF-MYLWSRITSA-N	420.556	3.071	30	40	HGEB	
CCCCN1C(=O)c2ccc(C(=O)[C@H](C#N)c3nc4ccccc4n3C)cc2C1=O	6647907	LFGZIRAUNUHRAS-KRWDZBQOSA-N	400.438	3.459	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1	12418354	JFAMILPWMAHSPE-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
COc1ccc(CNC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35288667	QVXNEOBWXNTUBK-UHFFFAOYSA-N	407.451	3.252	30	40	HGEB	
COc1cc([C@H](C#N)NC(=O)Cc2ccc(-n3cccc3)cc2)cc(OC)c1OC	58251370	PTOCIALWYWBNJL-IBGZPJMESA-N	405.454	3.427	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2	95483064	OGIFWKMHCSQLGM-LJQANCHMSA-N	401.422	3.459	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c(C)c1	102863322	AFMLICFDXIANKB-WOOAAIBNSA-N	414.527	3.439	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)c1	220068650	WHDFOJIAIGRCPV-UHFFFAOYSA-N	406.529	3.378	30	40	HGEB	
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(Cl)c1	226081024	DQYJWNBULXJSOQ-UHFFFAOYSA-N	421.906	3.112	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=S)cc1	408758983	VXZJWGGQBSDPJN-SCDDIDHTSA-N	415.858	3.113	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	3190550	AYWYQHVEMOSEJA-LQDNNDEMSA-N	424.412	3.345	30	40	HGEB	biogenic
Cc1cccc(-n2c(SCC#N)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1	3426171	JIHUOQWWSPVFFC-UHFFFAOYSA-N	413.528	3.109	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	5244500	NKXPPEADFFCRSU-MYLWSRITSA-N	422.572	3.267	30	40	HGEB	
CCOC(=O)c1c(C)[nH]c(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c1C	5326404	AHFHBGCMCOTZGF-INIZCTEOSA-N	411.458	3.300	30	40	HGEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCC2	5522264	ILFBOEKFDMFCQL-ZROIWOOFSA-N	412.858	3.341	30	40	HGEB	
CCCCC(=O)OC1=C(C(=O)c2ccccc2)N(CC#N)S(=O)(=O)c2ccccc21	9418468	KKOFUCMSYIUDLZ-UHFFFAOYSA-N	424.478	3.499	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccccc2F)cc1	11914356	IJLHABDTVZMUNY-HXUWFJFHSA-N	413.445	3.431	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1	13127797	QBJZPVCWQZHEKU-PZJWPPBQSA-N	423.465	3.461	30	40	HGEB	
COc1ccc(CNC(=O)[C@H](C)O/N=C(\C)c2ccc(NC(C)=O)cc2)cc1OC	14397879	KEMAWBYAPWGAGO-CAUYNWHBSA-N	413.474	3.108	30	40	HGEB	
C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3	16995334	LZFMLENFCDOJAP-LBPRGKRZSA-N	415.540	3.371	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	19898769	XTIAFXZJBDZMPC-QFIPXVFZSA-N	420.509	3.214	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)cc1	20358810	RLIQJNKNFGERGU-NRFANRHFSA-N	421.497	3.176	30	40	HGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1	32904875	WWEJMCNBGXUXND-UHFFFAOYSA-N	417.918	3.104	30	40	HGEB	
Cn1c(=O)c2ccccc2n2c(CSc3nc4c(cc3C#N)CCCC4)nnc12	96995051	GKRMOJZAFCXSEM-UHFFFAOYSA-N	402.483	3.019	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)C(=O)O)cc1	218224667	FXQSRLQATVKFTE-LZLYRXPVSA-N	420.284	3.292	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c(O)c1	408741663	NAAFCEHBPQXPDI-RVQTXVGNSA-N	408.266	3.465	30	40	HGEB	
Fc1cccnc1N1CCC(OCC#CCN2CCN(c3ccccc3)CC2)CC1	1889149531	CVUOQJXAYCCUSR-UHFFFAOYSA-N	408.521	3.032	30	40	HGEB	
CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OC)C(F)(F)F	2191731	XJBHKFGDYYYTGN-ABKXIKBNSA-N	403.426	3.114	30	40	HGEB	
C=CCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	4073786	PXKFRSKJCXBEBN-DEOSSOPVSA-N	414.465	3.324	30	40	HGEB	biogenic
C=CCNc1nc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cs1	7239078	VQOUEKSULNGQGI-VIFPVBQESA-N	410.839	3.487	30	40	HGEB	
C=CCN(CC(=O)Nc1cccc(NC(C)=O)c1)S(=O)(=O)c1ccc(C)c(C)c1	8754781	XLZJXGQLDXIXSX-UHFFFAOYSA-N	415.515	3.077	30	40	HGEB	
COc1ccc(S(=O)(=O)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	10219322	TVXPZRMSEIJKJO-UHFFFAOYSA-N	404.513	3.310	30	40	HGEB	
C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059771	SAFAHASDXSDDLB-CYBMUJFWSA-N	421.906	3.217	30	40	HGEB	
CC(C)COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13102093	CKEUOJGLALRHEO-UHFFFAOYSA-N	415.515	3.444	30	40	HGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC	16872843	OCWRXQZWNLASDN-HVCBDAARSA-N	411.549	3.156	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)CC2)nc1	32882917	KDDUZUVPZYLAFF-IBGZPJMESA-N	414.513	3.452	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	100228909	QIKAXQVLNLCFNZ-ACZNFZHVSA-N	403.394	3.242	30	40	HGEB	
COCCCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccccc1	100975618	ZMNWNKXRVCCFFH-NRTINQSCSA-N	404.513	3.085	30	40	HGEB	
Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409408984	SJENBDYUYDWGLX-SNHGZMDHSA-N	417.465	3.242	30	40	HGEB	
COc1ccc(OCc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1	794759	SQTTWUISZKOQOH-UHFFFAOYSA-N	420.469	3.469	30	40	HGEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4ccccc4C)nn3c2=O)cc1OC	2265733	AYEQIQVDJOAQCF-UYRXBGFRSA-N	405.479	3.248	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccc2c(c1)NC(=O)CS2	6841013	YBQHQOSBKJAIOE-UHFFFAOYSA-N	401.831	3.051	30	40	HGEB	
COc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccccc3)NC#N)C2=O)cc1Cl	13573254	KEZPZIGMXWBWKS-MRXNPFEDSA-N	414.874	3.472	30	40	HGEB	
COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCOCC3)c3ccccc23)cc1	19901298	JMKCRYLIQIJGLY-MAIVGLDJSA-N	420.509	3.239	30	40	HGEB	
CC(C)Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc1	58804080	MEMQNXLIGADVDS-UHFFFAOYSA-N	404.514	3.463	30	40	HGEB	
C#CCOc1ccccc1CNC(=O)N[C@H]1CCN(c2cc(Cl)ccc2OC)C1	72285280	HTKZTZHUMPQJBF-SFHVURJKSA-N	413.905	3.439	30	40	HGEB	
COc1ccc2c(c1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cc(OC)ccc1OC	85409435	JGPDMHYWPMULPR-SFHVURJKSA-N	404.426	3.429	30	40	HGEB	
CCOc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409353985	WAOMDPLMDWGMRF-UHFFFAOYSA-N	418.247	3.154	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)NC3(CCCCC3)C2=O)cc(Br)c1O	6489278	MWRJJIZBRICWQS-VXLYETTFSA-N	410.268	3.142	30	40	HGEB	
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1nc(C)c(C)c(C)c1C#N	12554783	PPAMJMOKUWIXGH-UHFFFAOYSA-N	421.526	3.256	30	40	HGEB	
C#CCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	13635303	DYXLSWKUIRPJQL-OAQYLSRUSA-N	406.283	3.300	30	40	HGEB	
C=CCn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3	1249187	ZVEBQHNPRUEWAC-ZDUSSCGKSA-N	408.545	3.397	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccccc1C(=O)N(C)c1ccccc1	3601124	MVMHTOGWMUWRON-HSZRJFAPSA-N	407.470	3.174	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	5565245	QYFFMLYRBVDKDQ-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
N#Cc1ccsc1NC(=O)COC(=O)c1cccc(I)c1	12679400	VWBDPQQEINXIIC-UHFFFAOYSA-N	412.208	3.020	30	40	HGEB	
COc1cc(/C(O)=N/S(C)(=O)=O)ccc1OCc1ccc(Br)cc1	48486824	HOMCXHIWXOHJHB-UHFFFAOYSA-N	414.277	3.301	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1	102504266	UUJHCKRRQBDTLF-MOBKVPTQSA-N	420.509	3.139	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224815120	PXZDOVXWWTXFAP-UHFFFAOYSA-N	405.472	3.262	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)c1	408630586	VHPLEPCSDZIAJH-UHFFFAOYSA-N	424.906	3.318	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	100201379	OWNXLMORTLNWRE-LBHDORRHSA-N	403.394	3.242	30	40	HGEB	
OC(COCC(F)(F)[C@H](F)C(F)(F)F)COCC(F)(F)[C@H](F)C(F)(F)F	103537881	HKVRWQOQTIAOFF-BQBZGAKWSA-N	420.190	3.452	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	408616008	DWUOWINSJAYOAS-INIZCTEOSA-N	418.515	3.443	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	408718860	AQUVQAOTFPGBIF-YSJMJQSVSA-N	407.382	3.004	30	40	HGEB	
CC(=O)Nc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408741062	JXBUYPAKMAKEHX-CTJICSLTSA-N	414.874	3.065	30	40	HGEB	
CC(C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409341777	FMZJJAPSBGBVIZ-UHFFFAOYSA-N	402.794	3.333	30	40	HGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OC	409362331	UENNTIZYZOMUNE-UHFFFAOYSA-N	418.247	3.154	30	40	HGEB	
Cc1nc2c(c3nc(C#N)c(C#N)nc3n2Cc2ccco2)c2nc3ccccc3n12	943972	HNDUPZWEFHNFLI-UHFFFAOYSA-N	404.393	3.473	30	40	HGEB	
CCc1nc(S[C@@H](C)C(=O)Nc2ccc(Br)cc2)[nH]c(=O)c1C#N	5239042	BJRBYMNKDTVPRP-VIFPVBQESA-N	407.293	3.086	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)cc1	6813208	JJRFCWBXNLVLHY-GHNGSUTGSA-N	413.543	3.442	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nc(O)c(CC)c1=O	15979469	KFHAQPWRZSHTDW-UHFFFAOYSA-N	424.320	3.191	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	22079076	PKJDYSUQGZQHGU-IBGZPJMESA-N	409.442	3.125	30	40	HGEB	
O=C(COc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35392612	YCSHUQHQIXECKD-UHFFFAOYSA-N	423.494	3.328	30	40	HGEB	
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)/C(=C(\O)c2ccc(Br)cc2)C1=O	101062556	WHLXADDXNXJKMR-MRPLLJTBSA-N	403.188	3.067	30	40	HGEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N=C1C=CC(=[S@](=O)(O)N2CCCCC2)C=C1	409416073	MUABAAZNFWQKIG-AWNIVKPZSA-N	415.471	3.032	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1	13550053	MTOCDBQCUACZID-HXUWFJFHSA-N	402.454	3.255	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)c1	32506683	KEQLYVIOOXTIBW-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
CCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	48019921	VQSNTHXTZRYHIY-UHFFFAOYSA-N	406.486	3.475	30	40	HGEB	
CC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)C1	78992901	OADZIHTVKADBSO-INIZCTEOSA-N	411.424	3.366	30	40	HGEB	
Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S1	408877809	XBNQPTJVDLYLGB-SXGWCWSVSA-N	401.875	3.404	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccs1	4148400	UTIKDUCGNWIQFV-QFBILLFUSA-N	419.524	3.439	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1ccccc1	4148405	JWLSCWOLRSQPEN-FPOVZHCZSA-N	413.495	3.377	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCCC)cc2)C1	4419115	YEGPJHKHDIMQHW-QGZVFWFLSA-N	421.497	3.383	30	40	HGEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	5489417	ISWDBUYYZKHYOJ-KCSHYBADSA-N	407.344	3.395	30	40	HGEB	
Cc1nc(-c2ccc(F)cc2)sc1C(=O)OCC(=O)N(CCC#N)CCC#N	12847771	PNQBEBUKECMTMB-UHFFFAOYSA-N	400.435	3.070	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O	13540198	PQGFYSHRVSUYAX-UHFFFAOYSA-N	415.453	3.027	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	15894415	LSVJOVRKUPKVMV-HTSCIXTASA-N	422.572	3.267	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](c2ccc(OC)cc2)C(C)C)c1	23770180	UCLXTVPAPIXWNO-HXUWFJFHSA-N	402.516	3.287	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc([N+](=O)[O-])c3)n2)n[nH]c1=S	24760036	HWMRUVMMSFOKQE-UHFFFAOYSA-N	402.461	3.334	30	40	HGEB	
COc1cccc(/C=C2\SC(=S)N(/N=C/c3cccc(OC)c3O)C2=O)c1O	26840977	QEZCBSOCFYSLFY-ZMSCOZPXSA-N	416.480	3.350	30	40	HGEB	
C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@@H](C)O[C@H](C)C3)c2)cc1Cl	95445314	AYNZMBUXLFJFJE-HZPDHXFCSA-N	418.925	3.349	30	40	HGEB	
O=C1CCCC(O)=C1[C@@H](c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)C1C(=O)CCCC1=O	105406025	NEEWNGJBUOZWKT-KRWDZBQOSA-N	402.359	3.090	30	40	HGEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1OC	409195263	NZPPRIWSLGUTPK-OQFOIZHKSA-N	421.384	3.129	30	40	HGEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2ccccc2OCC)C1=O	2108871	CPBGHIHMPQJTOO-RDPSFJRHSA-N	415.493	3.438	30	40	HGEB	biogenic
CCOc1ccc(NC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCOCC2)cc1	2355367	XIFUKMWDPMMRCP-GOSISDBHSA-N	417.469	3.111	30	40	HGEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1	4704666	HLIJUOYROCQIML-PVBDFYQXSA-N	413.499	3.367	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1	18009166	RFWYCOJIWPBLOG-UYAOXDASSA-N	409.438	3.158	30	40	HGEB	
O=C(NC1CCN(C/C(O)=N/c2nnc(-c3ccccc3)o2)CC1)c1ccccc1	26911174	OLJIHGKVANHJCD-UHFFFAOYSA-N	405.458	3.219	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639116	AODZHPWFZQBJNL-OHXNRXLASA-N	404.916	3.127	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306092	NGYNSDGITACPQQ-OOADYSHXSA-N	410.536	3.398	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)c(F)c2)cc1	225118339	QGMULOUTDYFWQB-UHFFFAOYSA-N	423.462	3.158	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408567110	GNECAYDVHLFPLI-IOVBKTKQSA-N	423.469	3.218	30	40	HGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	795062	PSSXCQKMTIDQLE-LIRRHRJNSA-N	413.426	3.054	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])cc3)n2)n[nH]c1=S	12823858	HTEILCYPMVPLDA-UHFFFAOYSA-N	402.461	3.334	30	40	HGEB	
N#Cc1ccccc1OCC(=O)Nc1c(C#N)c2c(n1C[C@H]1CCCO1)CCCC2	33143959	YDYCVDPWGLUBTC-QGZVFWFLSA-N	404.470	3.307	30	40	HGEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	100902420	YZQCVOALWZZNKN-SFEXGQDGSA-N	404.488	3.049	30	40	HGEB	
CCOC1(OCC)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@@H]12	103107513	RFSQLNWNPPSREQ-NUZBWSBOSA-N	400.085	3.368	30	40	HGEB	
CC(=O)C1(C(C)=O)[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)S(=O)(=O)c1ccccc1	1402108	LBTXGORFLPCPME-RBUKOAKNSA-N	401.871	3.338	30	40	HGEB	
CCCCN1C(=O)[C@@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(C)=O)=C1C	12419974	FWRNYUPDSNHQBQ-LJQANCHMSA-N	412.408	3.231	30	40	HGEB	
COc1cc(/C=C2\SC(=S)N(/N=C/c3ccc(O)c(OC)c3)C2=O)ccc1O	16692674	QRXJESGCFINSFY-WKJDFIPYSA-N	416.480	3.350	30	40	HGEB	
C=CCNC(=O)[C@H]1CCCN(c2nc3c(-c4ccccc4C)csc3c(=O)[nH]2)C1	49421415	HHZJINYGMHRLPF-HNNXBMFYSA-N	408.527	3.479	30	40	HGEB	
O=C1/C(=N/NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCCCC1	101150697	DKODWRRMJKHXMG-LYBHJNIJSA-N	411.506	3.306	30	40	HGEB	
C=CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)O)C1=O	409330702	LEASTCNNOKLIRJ-GHXNOFRVSA-N	414.302	3.300	30	40	HGEB	
COC(=O)[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@]23O[C@H]2C[C@]2(C)[C@H](CC[C@]24CCC(=O)O4)[C@@H]13	669679063	JUKPWJGBANNWMW-MSVFHZMKSA-N	414.498	3.125	30	40	HGEB	
CCN(CC)CCCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21	790667	SZUYNNSSCOCFTF-UHFFFAOYSA-N	413.489	3.032	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCC3)c1	837287	ALZFXLALBQBWQJ-UHFFFAOYSA-N	403.529	3.391	30	40	HGEB	
N#Cc1ccc(NC(=O)CN(Cc2ccco2)S(=O)(=O)c2ccccc2F)cc1	2645656	CVDMPKITNOEWCW-UHFFFAOYSA-N	413.430	3.120	30	40	HGEB	
Cn1ncc(I)c1C(=O)Nc1sc2c(c1C#N)CCCC2	2777592	NXHJEJOXUPMRFH-UHFFFAOYSA-N	412.256	3.089	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	6659445	ZUXJUTYZEGQEER-ZEYQEJGOSA-N	406.573	3.254	30	40	HGEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1cnn(Cc2ccccc2)c1	9641286	WRRZLQWPEFXEMD-UHFFFAOYSA-N	405.527	3.424	30	40	HGEB	
N#Cc1ccccc1-c1ccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)cc1	12818502	JGZQGFSYFBMICJ-UHFFFAOYSA-N	419.506	3.220	30	40	HGEB	
O=C1/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(c2ccccc2)=NN1c1ccccc1	13892827	AHIATZZLZYGMTB-ATJXCDBQSA-N	420.450	3.152	30	40	HGEB	
CC/N=C1/S[C@@H](CC(=O)Nc2sc(C)c(CC)c2C(=O)OC)C(=O)N1CC	17877308	UALBPXPUKNYREX-RUWSDDDDSA-N	411.549	3.074	30	40	HGEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1Cl	19961642	MGFYBOAEMROXNO-GXTWGEPZSA-N	418.284	3.291	30	40	HGEB	
N#Cc1ccc(OCC(=O)OCC(=O)Nc2cc(C3CC3)nn2-c2ccccc2)cc1	40057272	YPUWOIUCKPVQSY-UHFFFAOYSA-N	416.437	3.182	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1	40134726	FUHOMNSZXFSSKZ-OQTFPWBPSA-N	401.463	3.290	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(OC)c(OC)c1	49548820	BWDFXIGQQHTGQW-LJQANCHMSA-N	411.458	3.345	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCCN3CCOCC3)c(Cl)c2)SC1=S	79105046	URQUKZGGJYIRPH-GHRIWEEISA-N	424.975	3.438	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	100301894	TTXFRXHXLOPRKT-KKTJTWDDSA-N	421.384	3.381	30	40	HGEB	
C=CCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)S/C1=N/c1ccc(C(=O)O)cc1	100872294	ICZHXRACRJUFGQ-CFCQKYAVSA-N	405.435	3.497	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	101304247	FXQSLSACKSBXJG-SJTPKYKMSA-N	414.980	3.373	30	40	HGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C	119195812	HISHZYNDXGKOJS-YBCSQQEOSA-N	404.503	3.060	30	40	HGEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccccc1F	408531837	HGHQGQLGPBTQJD-GFCCVEGCSA-N	404.195	3.190	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(Br)c3)C2=O)cc1	408537325	VHONTFAJNQNNRU-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409071504	PCOVHWRTCOKTBA-RQZCQDPDSA-N	412.187	3.439	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C(OCC)(OCC)C1(OCC)OCC	721504	NJINIZOEWLOVDD-ICSRJNTNSA-N	405.491	3.395	30	40	HGEB	
COc1ccc(-n2c(=O)c3ccccc3n(Cc3ccccc3C#N)c2=O)cc1OC	4905329	VJPWXPRRHYWPNH-UHFFFAOYSA-N	413.433	3.090	30	40	HGEB	
C[C@@H](OC(=O)COc1ccccc1C#N)C(=O)Nc1ccc(OC(F)(F)F)cc1	8538333	CTEUAVWTMUTOPL-GFCCVEGCSA-N	408.332	3.406	30	40	HGEB	
COc1cc(OC)c([C@@H]2Nc3nonc3NC3=C2C(=O)CC(C)(C)C3)cc1OC	12406676	VPBKFKMBWKBZBG-KRWDZBQOSA-N	400.435	3.317	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC	13123484	HFIUIKOQFRUREE-AWEZNQCLSA-N	424.379	3.345	30	40	HGEB	
CC(C)(C)c1cc[n+](-c2[nH]c(=O)sc2/C=N/NC(=S)Nc2ccccc2)cc1	13686747	GMCIEBSVBVGKGF-UHFFFAOYSA-O	412.564	3.331	30	40	HGEB	
Cc1cccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1C	18211853	XGJSQSBNVSEJBT-KRWDZBQOSA-N	417.494	3.326	30	40	HGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@]3(CCc4ccccc43)C2=O)C(C)(C)c2ccccc21	32666266	KHGUGXCLQZZDCU-TYYSXUNWSA-N	415.493	3.261	30	40	HGEB	
COc1ccc(-c2nc(NCc3ccnc(N4CCCC4)c3)nc(O)c2C#N)cc1	40130052	IXKRUGGZKWIKDK-UHFFFAOYSA-N	402.458	3.337	30	40	HGEB	
COCCN1COc2c(cc3c(c2C)O/C(=C\c2cc(OC)ccc2OC)C3=O)C1	54333101	YXNNYCCLCXQIGD-JAIQZWGSSA-N	411.454	3.427	30	40	HGEB	biogenic
COc1ccc([C@@H](C(C)C)N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1OC	218009018	LKDAYTAXNUOYEO-OAQYLSRUSA-N	406.486	3.489	30	40	HGEB	biogenic
CCOC(=O)N1CCN(CN2C(=O)/C(=N\c3ccc(F)cc3)c3ccccc32)CC1	226760276	OCVNXWKDIQRSCU-GFMRDNFCSA-N	410.449	3.025	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O	409079126	JZVTZNTWVHMIIN-PTNGSMBKSA-N	405.472	3.052	30	40	HGEB	
CCOC(=O)COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409105093	GHCRARAHCAPFKA-DJKKODMXSA-N	423.223	3.140	30	40	HGEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	6910079	KUOPUVLOCVAZMO-UHFFFAOYSA-N	401.370	3.430	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9067799	ZAVDZSVJTPOYPP-JBCNATCCSA-N	424.472	3.374	30	40	HGEB	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	33838170	FLFMCOUWCKZBIU-CFXWARIPSA-N	418.486	3.182	30	40	HGEB	
C[C@@](O)(C[S@@](=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	65734816	MHWPKBKCPXTKJS-UULLZXFKSA-N	414.380	3.213	30	40	HGEB	in-vitro
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312836	JVIFQAMBHULJLL-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	5269644	NGYNSDGITACPQQ-NMQZXRHPSA-N	410.536	3.398	30	40	HGEB	
CN(CC(=O)Nc1ccc2c(c1)-c1ccccc1C2)S(=O)(=O)c1ccccc1C#N	13007732	YKYMGPPCIQNWFJ-UHFFFAOYSA-N	417.490	3.389	30	40	HGEB	
COc1cc(OC)cc(C(=O)N2CCC(C(=O)Oc3ccc(C#N)cc3OC)CC2)c1	40129782	QCFCZVBSHQOMRP-UHFFFAOYSA-N	424.453	3.042	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1	102925185	PHJSZPMLOACCKO-WOOAAIBNSA-N	405.410	3.403	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2cccc(F)c2)[C@@H]1S(=O)(=O)c1ccccc1	218673256	PUPLKRKVLGDDLW-LVCYWYKZSA-N	419.474	3.228	30	40	HGEB	
CCOc1ccc(N([C@H](CC)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	220669635	RTQNHRRIIVBJSB-HXUWFJFHSA-N	415.515	3.335	30	40	HGEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224783759	JVCSNSBGXYASDN-UHFFFAOYSA-N	407.404	3.201	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc(OC)c2OC)S1	409081805	IBHLHWVGSFVSEF-KAMYIIQDSA-N	405.472	3.052	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	409366950	YCZSDOFKFORBBB-UHFFFAOYSA-N	403.354	3.080	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H](C)c3ccccc3)nnc12	3599515	IMSPEMZWYXWBSE-OAHLLOKOSA-N	419.510	3.200	30	40	HGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)C3CC3)Nc3nc(C)cc(C)n3)c2c1	18063579	GPJIGMOALFVUQG-UHFFFAOYSA-N	406.490	3.120	30	40	HGEB	
C=CCS(=O)(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1	19451391	PLNALPIRDCZYGD-KCQAQPDRSA-N	406.474	3.132	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCOC)cc1OC	102543071	YMCQWWKBEBNLLP-YDJIHCHBSA-N	411.454	3.162	30	40	HGEB	
C=CCc1cc(C(=O)NCc2nc(-c3ccc(OC)cc3OC)no2)ccc1OC	218660036	XANBSXDTEMSHIP-UHFFFAOYSA-N	409.442	3.421	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(C)cc1	224476684	ACYALDFFIHPHQA-UHFFFAOYSA-N	416.543	3.138	30	40	HGEB	
C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	408974442	ZGGMLADODANIKY-UHFFFAOYSA-N	413.326	3.487	30	40	HGEB	
C=CCNC(=O)c1c(N)n(/N=C/c2c[nH]c3ccccc23)c2nc3ccccc3nc12	2392479	PWPZLJWJNILONP-UVHMKAGCSA-N	409.453	3.446	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1	2463580	HGEBDXCUNFVGDN-WMZOPIPTSA-N	416.499	3.472	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccc(Cl)cc2Cl)n1N	2636487	WPRIFEWCXXZGHY-MRXNPFEDSA-N	413.334	3.112	30	40	HGEB	
COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1OC	5861976	IUIHRVPEDMVCFQ-UHFFFAOYSA-N	410.813	3.316	30	40	HGEB	
O=C1C(Cl)=C(N2CCC(C(=O)OCc3cncs3)CC2)C(=O)c2ccccc21	5903482	UTTPJVHTBSBVRQ-UHFFFAOYSA-N	416.886	3.428	30	40	HGEB	
C#CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OCC	8941046	CQOPWLJDSMJEHO-FOWTUZBSSA-N	416.433	3.450	30	40	HGEB	
COc1ccc(/C=N/N=C2/NC(=O)C[C@H](C(=O)Nc3ccccc3Cl)S2)cc1	9087237	MAHOTZAPLQUHTK-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(=N)N(c3ccccc3)N=C2C)cc1	18228649	GMIIJNQCFKZBOU-KNODSWFNSA-N	412.519	3.358	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506390	XDLUJSXMUMNTQX-LFCDXNAJSA-N	420.478	3.353	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1	32818170	HFKZIBLHIQCJFB-UHFFFAOYSA-N	417.347	3.182	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	101315943	PYRMGAMDBUDISL-BHQQRDBZSA-N	407.344	3.251	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	102787689	UDUBJELBCNYFJY-RELWKKBWSA-N	421.906	3.170	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)OC(C)C)c(OC)c2)SC1=S	408600994	IGDYMEVXMQSIPT-MHWRWJLKSA-N	407.513	3.413	30	40	HGEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c(C#N)c1C	409143522	HCDQUEBWQHLQFX-IOXQDEOTSA-N	402.454	3.317	30	40	HGEB	
CC(C)[C@H]1C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827430	AXLCCDIAYJJACT-IUODEOHRSA-N	420.121	3.046	30	40	HGEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3cccc(C)c3)nc2C#N)CC1	12418355	NJNQFWBESNHFMZ-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccncc1	16788598	IOJOPFWMKYAEGM-UHFFFAOYSA-N	409.471	3.376	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	20112058	KCIBTQFWUYJMPS-QQPPOQDXSA-N	424.585	3.330	30	40	HGEB	biogenic
C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(C)s2)nnc1-c1ccncc1	20173250	SVXFOOYQWXHZBM-ZDUSSCGKSA-N	401.521	3.195	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2ccc(OC)cc2)(C(F)(F)F)N=C1c1ccccc1	20677021	DPCWBWBYKOCBJK-FQEVSTJZSA-N	417.387	3.159	30	40	HGEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(OC)c1	33731309	YTCHNTINZXDULB-LSHDLFTRSA-N	421.906	3.444	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)c2C#N)C1	36408706	ZZTFEVLBZYZJNX-OAHLLOKOSA-N	410.543	3.211	30	40	HGEB	
N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)c2csc(-c3ccco3)n2)cc1	65564884	WQTQZKXQWDWHQC-HNNXBMFYSA-N	410.480	3.429	30	40	HGEB	
FC(F)(F)C(F)(F)C1=NC(C(F)(F)F)(C(F)(F)F)N=C(N2CCOCC2)O1	98042938	YMYYQQXQJLALOO-UHFFFAOYSA-N	423.182	3.122	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102897264	NNNSIBHODXPFAY-WOOAAIBNSA-N	410.426	3.361	30	40	HGEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccccc3F)CC1)O2	225824001	FFTWJUYSNSYAJY-UHFFFAOYSA-N	414.458	3.027	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	245229245	RVRQIQWQWQSTBL-JJLMKFHGSA-N	420.478	3.353	30	40	HGEB	
CCOC(=O)c1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	408528096	AUHVAXHUMHHIRN-INIZCTEOSA-N	413.817	3.118	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O	409291329	PLSOTZUGJKCACL-UHFFFAOYSA-N	402.248	3.318	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2ccc3c(c2)OCO3)c1	409348728	SKJIHJBIOUWIAX-UHFFFAOYSA-N	415.405	3.292	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccs1	4944986	WVHFMKBXCJUVHB-GEWABHDNSA-N	403.500	3.314	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1	102753368	NPKGMXDBZQJTDH-YDJIHCHBSA-N	420.444	3.193	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2Cc3ccccc3C2)n1	225925515	IMSOPBYAYGWJBJ-UHFFFAOYSA-N	421.555	3.410	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1	245226793	KZKKWYQBWMMMGH-ZOCXKQACSA-N	416.433	3.120	30	40	HGEB	aggregator
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	408726578	CEAUBAHPCBQBLG-SRZRKRBTSA-N	418.452	3.482	30	40	HGEB	
COC(=O)c1cccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c1	409409909	XTLOFXNYVMRAEF-SNHGZMDHSA-N	417.465	3.022	30	40	HGEB	
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1sc2ccccc2c1Cl	3281781	YSRBADXUTQAZIW-UHFFFAOYSA-N	423.885	3.288	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(C(=O)N2CCCS/C2=N\Cc2ccccc2)c1	3293604	ZZLWGZJHTQVDTN-MRCUWXFGSA-N	417.556	3.072	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	4182960	USZBQUILTAQKEY-LJQANCHMSA-N	415.511	3.090	30	40	HGEB	
CCN(CC)C(=O)COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc1	4426093	PFKRIIUZJBJNCT-NRFANRHFSA-N	423.517	3.183	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)o2)c1	5409135	AADUYNBUHAWUCA-HXUWFJFHSA-N	421.453	3.462	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4OC)CC3)o2)c1	6755186	ZXSQWWSIXRTUMR-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
N#CCCN(C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O)c1cccc(Cl)c1	10423144	HHOOBYFGCYMALK-UHFFFAOYSA-N	400.797	3.243	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2)CC1=O	16903611	KKJFWXMDKALAHT-MOPGFXCFSA-N	405.498	3.287	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1	19855781	ZIEIFAAJOXMNAU-HZHRSRAPSA-N	423.494	3.325	30	40	HGEB	
C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2ncccc2c1=O	31615208	KDTHMBHEIOGNDK-UHFFFAOYSA-N	400.891	3.039	30	40	HGEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@H]12	49604880	VOSKLAZEFVHLSS-YJBHNEINSA-N	412.530	3.352	30	40	HGEB	biogenic
CCCCOc1cccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310547	CQSFVEWVAWQBJV-NNGLLJABSA-N	410.561	3.123	30	40	HGEB	
COc1c(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)c(C)nn1C	585295258	RXCHCLGVVAZFJJ-HXUWFJFHSA-N	403.490	3.480	30	40	HGEB	
Cc1ccccc1OCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	7795554	AUFJXBPLZKGVMX-UHFFFAOYSA-N	415.515	3.263	30	40	HGEB	
C[C@@H](OC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(N)=O	8780524	RSYQLNASUQRCPB-MRVPVSSYSA-N	415.418	3.210	30	40	HGEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccco1	13723447	PBVHMPFKMPOUKW-KRWDZBQOSA-N	404.850	3.082	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1	17885006	FAMODBAOOGKSET-HXUWFJFHSA-N	410.470	3.293	30	40	HGEB	
Cc1c(C)c2cc(Cl)c(O[C@@H](C)/C(O)=N/CCN3CCOCC3)cc2oc1=O	20548073	QULBQSFLJCLLBK-AWEZNQCLSA-N	408.882	3.119	30	40	HGEB	
N#Cc1nc(-c2ccccc2[N+](=O)[O-])oc1NC[C@H](c1ccco1)N1CCOCC1	40374026	WFUWCVLYCUYUJO-QGZVFWFLSA-N	409.402	3.200	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101303248	UADHNVFKACQWFE-DBOZTHHTSA-N	400.953	3.296	30	40	HGEB	
O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1cccc(Br)c1	408534889	MVFXOMMLKFDVPU-GVARAGBVSA-N	404.264	3.035	30	40	HGEB	
COC(=O)COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1	1531384203	WNDACQBPJRPYOV-MFKUBSTISA-N	413.433	3.498	30	40	HGEB	
Cc1c(C)n(CCCN(C)C)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	6757670	KTIGKKILPJAGSP-ZMOGYAJESA-N	405.506	3.198	30	40	HGEB	
Cc1cc(N2CCN(CC(=O)N(CCC#N)c3ccccc3F)CC2)nc(C(C)C)n1	12768556	UAOZOLZCIJFXPQ-UHFFFAOYSA-N	424.524	3.116	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)o2)n(C[C@H]2CCCO2)c1C	12808133	CEXSYUIYQFASHT-CQSZACIVSA-N	401.492	3.147	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	32634204	PZDKCAHNXFLFFO-SYWZAZHRSA-N	400.953	3.378	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	101303866	MCEMUTMMEUGTIR-APPTVTTBSA-N	407.344	3.251	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1	4280352	IDZYFCATQVIHMD-UHFFFAOYSA-N	400.416	3.295	30	40	HGEB	
C=C(C)CNC(=S)Nc1cc(S(=O)(=O)N(CC)CC)ccc1N1CCCC1	6329514	ACTYYLPIKHPNQU-UHFFFAOYSA-N	410.609	3.180	30	40	HGEB	
C=CCN(CC(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	6561714	YXHJVOPOGODSSV-LLVKDONJSA-N	412.861	3.450	30	40	HGEB	
COc1ccc(C)cc1-n1nnnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1	6947186	BRNSDDNONLGGDL-UHFFFAOYSA-N	414.878	3.235	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccn1	20192480	AYLAULNEYBOWAR-OAQYLSRUSA-N	423.513	3.319	30	40	HGEB	
Cc1cc(C)n2nc(CCCNS(=O)(=O)c3ccc4ccccc4c3)c(C#N)c2n1	32913444	QTOXEURDCPOEKO-UHFFFAOYSA-N	419.510	3.282	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(F)(F)F)c1=O	51316024	VQLIVIZNAGOPCW-UHFFFAOYSA-N	403.360	3.007	30	40	HGEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)c1ccco1	409408771	LLORAFXVNXEHEH-HZVDNRATSA-N	420.421	3.039	30	40	HGEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	956999	JTOWMCKMEVFSMI-OAQYLSRUSA-N	424.497	3.314	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1	4114976	IBJSSLZMMNXSDI-DHUIEDIVSA-N	420.465	3.162	30	40	HGEB	
COc1cc(/C=N/Nc2ccc3nnc(-c4ccccc4)n3n2)cc(OC)c1OC	4698071	CLQUQGWSNTWHMW-LPYMAVHISA-N	404.430	3.263	30	40	HGEB	
CN1C(=O)[C@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(F)cc1	4699906	SRBHDUFIYMSFDD-RHNCAKJLSA-N	401.419	3.114	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)[C@H](c3ccco3)C2)cc1	7384805	KBIQMDXSZSQVJR-FQEVSTJZSA-N	415.453	3.011	30	40	HGEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C	10771585	WYWRFLRDBRZGDH-UHFFFAOYSA-N	404.470	3.301	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2cccc(C)c2)(C(F)(F)F)N=C1c1ccccc1	12462730	AFYHDHSGXZGLJJ-HXUWFJFHSA-N	401.388	3.458	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)c(OC)c1	13693270	MWXPOKIKYBVGDU-KRWDZBQOSA-N	423.450	3.338	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O	14011109	FWOAPPQDVSDLSL-WQRHYEAKSA-N	406.438	3.413	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1	17953463	GXMFRAZHCGXZPL-BCJLPTRNSA-N	405.328	3.005	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2nc(-c3ccc(C)cc3)cs2)c1	29152943	JYBJNJYINAEKPM-UHFFFAOYSA-N	411.508	3.282	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634669	UVSZOUCAZNPFDL-PTTFWAKNSA-N	407.344	3.395	30	40	HGEB	
COC(=O)c1ccccc1Sc1c(/C=N/O)c(C(=O)OC)nn1-c1ccccc1	100281765	DZTAGSVBISNKPV-CIAFOILYSA-N	411.439	3.405	30	40	HGEB	
C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1	514290377	ZLGXJFSDVRHHMP-SXWKCWPCSA-N	411.477	3.018	30	40	HGEB	biogenic,in-vitro
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	4471341	HIISQNGURCZBMM-GTOLFZDISA-N	401.419	3.114	30	40	HGEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(c4cccnc4)SC3=NC2=O)cc(OC)c1O	13770835	GSFSDQGBKTZDAD-PRZRADHTSA-N	419.466	3.192	30	40	HGEB	
Cc1ccc(CN2CCCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)cc1	31225470	QLMWFJBCCJSMDZ-UHFFFAOYSA-N	407.562	3.389	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32503063	VQXQVCHGBMOPKE-KBZLESHBSA-N	423.604	3.180	30	40	HGEB	
Cc1ccc2c(c1)c(=O)n(C)c1nnc(CSc3nc(C)c(C)c(C)c3C#N)n21	40127530	OVIJOFCMURRYOH-UHFFFAOYSA-N	404.499	3.374	30	40	HGEB	
CCCC(=O)O/N=C1/c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	100931265	YPHXBLGRRMPMFD-ZCXUNETKSA-N	400.303	3.487	30	40	HGEB	
Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(c4ncccc4C#N)CC3)n2)s1	1888897747	XYUASSNXCXEFFT-UHFFFAOYSA-N	406.515	3.167	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(Br)o2)cc1	1104663	FZKASOAYWZCYJZ-VIZOYTHASA-N	422.098	3.425	30	40	HGEB	
COC(=O)c1ccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)cc1	5625581	WEPOQPXJMXUXIW-CIAFOILYSA-N	404.455	3.293	30	40	HGEB	
N#Cc1ccc(COC(=O)[C@@H](Cc2ccccc2)N/C=C/C(=O)C(F)(F)F)cc1	6584326	JLZPLRJSNJAWRR-DOJUMQAQSA-N	402.372	3.447	30	40	HGEB	
Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2)S(C)(=O)=O	6882268	FSZGQVSQLGKIAG-ZDUSSCGKSA-N	417.556	3.458	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1	9349895	ITTBOSGXBUVSHK-OAQYLSRUSA-N	423.513	3.256	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(C)c2)cc1	100130755	SHFIBXQYAPCSHR-VQIMIIECSA-N	404.466	3.479	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@@H]4C3=O)o2)c1	100553713	SSOHBSMLZMYBDC-OIRNKICUSA-N	416.433	3.120	30	40	HGEB	
Cn1nc(-c2ccccc2)cc1C(=O)N1CCC[C@@H](COc2cc(C#N)ccn2)C1	1775971952	ZYHOGEMLRQDOAU-GOSISDBHSA-N	401.470	3.285	30	40	HGEB	
COc1ccc(/C=C2/SC(=O)N(CCNC(=O)c3ccc(C#N)cc3)C2=O)cc1	3296517	ADSAMKRIBXVROS-LDADJPATSA-N	407.451	3.033	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21	4305793	FHRBVQRUWLKVRG-FQEVSTJZSA-N	416.506	3.478	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccsc1	4944987	MJFSELGUGKYZMK-RGYTYGDFSA-N	403.500	3.314	30	40	HGEB	
O=C1Sc2ccc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)c3cccc1c23	8833980	XKFHDXKUKKUBAL-UHFFFAOYSA-N	411.416	3.002	30	40	HGEB	
C#CCOc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)ccc1OC	32091046	OXURQSQUXCFEAI-OAHLLOKOSA-N	419.441	3.124	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639166	LJLROYWCJADQDO-YUZSZTEXSA-N	404.916	3.127	30	40	HGEB	
C#CCOc1ccc(CN2CCC(c3cc(N)n4nc(C)cc4n3)CC2)cc1OCC	72337315	IPUOOLLPGYSSCL-UHFFFAOYSA-N	419.529	3.410	30	40	HGEB	
COc1ccc(-c2cc(N3CCC(NC(=O)c4cccc(C#N)c4)CC3)[nH]n2)cc1	98212787	JBFRCUATJRMDCM-UHFFFAOYSA-N	401.470	3.356	30	40	HGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2cccc(OC)c2)NC(=O)N1	101427650	OTUGLGRWEFMTJD-MRXNPFEDSA-N	400.818	3.013	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	239135279	KZKKWYQBWMMMGH-BXGJLEAFSA-N	416.433	3.120	30	40	HGEB	aggregator
Cc1cc(C)cc(CN2CCOC[C@@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	306139146	SQLOUECKOJOVJP-LADGPHEKSA-N	406.530	3.432	30	40	HGEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	409162473	VNNKTCZWRRHURU-RPFHUSMNSA-N	401.260	3.155	30	40	HGEB	
CC(C)(C)c1ccc([C@@]2(C)NC(=O)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1	2619671	MLUQWCQOMGOMBI-HSZRJFAPSA-N	404.470	3.261	30	40	HGEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1cccc(F)c1	2744844	WWYXTFWDDPKCDL-UHFFFAOYSA-N	423.477	3.127	30	40	HGEB	
CCOc1ccccc1-n1nnnc1SCC(=O)N(CCC#N)c1ccccc1	3477803	GWVUHAKTKTZZRP-UHFFFAOYSA-N	408.487	3.100	30	40	HGEB	
CC(=O)O[C@H]1CC[C@@H]2[C@@H]3[C@H](C=O)[C@]4(O)C[C@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	6614734	HPQMJXALUMCQSM-QQZMRJDESA-N	406.519	3.042	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1	9283864	SOWLLBJESJJGKS-UHFFFAOYSA-N	421.818	3.326	30	40	HGEB	
N#Cc1c(NC(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)sc2c1CCCCC2	10423008	WNUKETBSBFLTNN-UHFFFAOYSA-N	412.446	3.483	30	40	HGEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)Cc3ccc4c(c3)OCO4)CCCCC2)cn1	12144117	OWHUWWUQIJXKLM-UHFFFAOYSA-N	419.481	3.182	30	40	HGEB	
COc1cccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)c1	22607007	QBWICKSWJBCROQ-SFHVURJKSA-N	406.486	3.333	30	40	HGEB	
C=CCn1c(SC2=NS(=O)(=O)c3ccccc32)nnc1-c1cccc(OC)c1	95481864	OSCRWNLEGSYDEM-UHFFFAOYSA-N	412.496	3.381	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1	102565454	NLDJFEOXFHFKQN-SCQYRGFBSA-N	424.563	3.046	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(OC)cc1	103990782	OYEDTMIZARQNEE-QZKVPLAPSA-N	423.465	3.087	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	263612913	YRFXGQHBPBMFHW-YIKXZWIRSA-N	418.505	3.494	30	40	HGEB	
COc1cc(/C=N/Nc2nc3ccccc3n2C)cc(I)c1O	408666558	VCZZLOWMASIGGY-GIJQJNRQSA-N	422.226	3.338	30	40	HGEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(N)=O	408914692	XFVLDZVRHQHYIB-UXTWZOPHSA-N	411.483	3.102	30	40	HGEB	
COc1ccc(/C(C)=N/N=C2\NC(=O)C[C@@H](C(=O)Nc3ccccc3)S2)cc1F	1244784	HFSZZDFAKURFPG-KZKMUKRCSA-N	414.462	3.175	30	40	HGEB	
C/C(=N\Nc1cc(-n2cc(C)cn2)ncn1)c1ccc(I)cc1	8935063	SUXKSXVWNMGCAR-CIAFOILYSA-N	418.242	3.411	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1	19832231	WJNSEFOSGMTATA-HXUWFJFHSA-N	413.470	3.398	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c1	20150172	QLJGKPYGJXPIES-FQEVSTJZSA-N	412.461	3.364	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1F)C2=O	20503954	HOMOQNAFDLCEMT-MOSHPQCFSA-N	401.434	3.242	30	40	HGEB	
Cc1ccc2c(c1)C(=O)N(CCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)C2=O	24507148	XQEAKWNZPUFONW-UHFFFAOYSA-N	414.383	3.168	30	40	HGEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C1=O	58882576	AAOIBXNEEIIRCT-UYRXBGFRSA-N	406.438	3.054	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	102933282	CVVITORYHGNLDO-NHFXJNLRSA-N	411.454	3.080	30	40	HGEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCOCC2)[nH]1)c1ccc(Cl)cc1	408728260	YQWFGURHOLVYRN-JFLMPSFJSA-N	423.908	3.363	30	40	HGEB	
COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C(=O)N2CCCCC2)cc1	6381051	HPCZRBYDFGWYEP-VULFUBBASA-N	419.485	3.374	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1	6669562	RIQAKFIWKKVKJP-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
N#Cc1c(NC(=O)CNc2ccccc2C(=O)NC[C@H]2CCCO2)sc2c1CCC2	9913882	DMNDAJPLGSOLSI-CQSZACIVSA-N	424.526	3.068	30	40	HGEB	
N#Cc1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2c1CCCC2	15223717	OVFMIFRWPOSROO-XHADFYDMSA-N	408.508	3.265	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2)CC1=O	16903610	KKJFWXMDKALAHT-RBUKOAKNSA-N	405.498	3.287	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)o1	20357372	LBNKRXDKBDGRMN-YCRPNKLZSA-N	424.497	3.441	30	40	HGEB	
N#CCCN1CCN([C@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1	20733201	OVODRMPCZJUGAQ-QHCPKHFHSA-N	418.497	3.404	30	40	HGEB	
O=S1(=O)OC[C@@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	102213075	AAPVQEMYVNZIOO-UIPKGFOGSA-N	422.928	3.356	30	40	HGEB	in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2F)cc1	102723176	ZWQFEMCEHIBESS-GHNGSUTGSA-N	405.385	3.251	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859936	XTVOTMIKNNFGTC-SQUHQTGPSA-N	414.439	3.257	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1	4717933	ACYJYGQSIPADMS-QYWGDWMGSA-N	409.438	3.082	30	40	HGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1	4996109	BQBOKJZYZCMTHE-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1	6238996	TYPGJFWXAUEBEH-SFHVURJKSA-N	417.845	3.279	30	40	HGEB	
C[C@@H](SCC(=O)Nc1ccc(F)cc1)C(=O)OCC(=O)Nc1sccc1C#N	8880470	UCWHYZBSGBJZDY-LLVKDONJSA-N	421.475	3.001	30	40	HGEB	
Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3cn(CC#N)c4ccccc34)C2=O)c1	9189747	HUOVKLQFGNJBIY-XDHOZWIPSA-N	413.437	3.005	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	9489506	JUEXVFMMCCZQMQ-LIKPIUCQSA-N	419.440	3.235	30	40	HGEB	
C[C@@]1(c2ccc(Cl)cc2Cl)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O	9631894	PBOYCGJSNIVQSK-IBGZPJMESA-N	417.252	3.271	30	40	HGEB	
CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc21	11990403	BOFAXGRWSBVNLB-HNENSFHCSA-N	421.409	3.037	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(O)c1	20310302	JLCIWNBRFKBQIL-NRFANRHFSA-N	424.497	3.239	30	40	HGEB	
CN1/C(=C\C(=O)COC(=O)c2ccccc2S(C)(=O)=O)C(C)(C)c2ccccc21	32707889	GYSGKJNAGUCIJD-MOSHPQCFSA-N	413.495	3.128	30	40	HGEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@H](C)N3Cc4ccccc4C3=O)n2)cc1	95479043	RBPJGNVUEODOEY-AWEZNQCLSA-N	405.458	3.231	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccccc1	409063581	CSLGLMPYDVJXCG-UHFFFAOYSA-N	422.506	3.307	30	40	HGEB	
N#Cc1ccc(OCc2cccc(C(=O)Nc3ccc(-n4nnnc4O)cc3)c2)cc1	507877136	RJTYDMNRYJOGIY-UHFFFAOYSA-N	412.409	3.071	30	40	HGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2	5234793	ILQJUUFEVAKJRG-UHFFFAOYSA-N	411.421	3.241	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1	5408491	XXMQENGFILTLOZ-MRXNPFEDSA-N	416.503	3.100	30	40	HGEB	
Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	9311652	CPMZLGDPBQRYTQ-OQLLNIDSSA-N	424.551	3.163	30	40	HGEB	
COc1ccc(/C=C2\S/C(=N\c3c(C)cccc3C)NC2=O)cc1OCC(N)=O	13042129	XIOSUZOHBIMTEG-YVLHZVERSA-N	411.483	3.068	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccccn1	20229679	ZZHPCOGGDFWEBH-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)CN2C(=O)N[C@](C)(c3ccc(F)cc3)C2=O)cc1C	36740902	BZRFHABJBGFLFP-HSZRJFAPSA-N	422.460	3.156	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310372	HFTYDGCACWJZDH-NNGLLJABSA-N	410.561	3.267	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1	102538799	FXDZXAXRWZOJOA-YDJIHCHBSA-N	401.422	3.107	30	40	HGEB	
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1	408763906	PYBPVXSBYHCGEQ-QQNJPBSNSA-N	409.441	3.445	30	40	HGEB	
COCc1c(Br)c(C)n(CC(=O)Nc2c(C)cccc2C)c(=O)c1C#N	409373011	RYRHRLBDVITUKP-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
COC(=O)c1c(C)[nH]c(C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1C	3366869	XGKDUIIQISBRPV-WOJGMQOQSA-N	410.470	3.456	30	40	HGEB	
N#CCN1C(C(=O)c2ccccc2)=C(N2CCCCC2)c2ccccc2S1(=O)=O	4587776	PUZHZQDSBLNNNU-UHFFFAOYSA-N	407.495	3.252	30	40	HGEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	17122529	YZQCVOALWZZNKN-XZHYIPMRSA-N	404.488	3.049	30	40	HGEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	20154638	NXYZVWAPGPEXGW-NEPJUHHUSA-N	414.439	3.375	30	40	HGEB	
N#CCCN(Cc1ccco1)C(=O)CSc1nnc(N2CCCCC2)n1C1CC1	25068033	AUSYPGLUUUNAPE-UHFFFAOYSA-N	414.535	3.231	30	40	HGEB	
CC(=O)c1ccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)cc1	40129683	HTHSBKGYKQQYFP-UHFFFAOYSA-N	412.261	3.376	30	40	HGEB	
C[C@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)s1	95389945	DVDIFAZTMVADHG-VHSXEESVSA-N	412.327	3.130	30	40	HGEB	
COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)ccc1O	101374185	OCBLBWHZDZKZHV-UHFFFAOYSA-N	403.438	3.461	30	40	HGEB	biogenic
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccccc1	102677247	LZCGRWOVMFOWBR-INIZCTEOSA-N	401.422	3.436	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)cc1	220623725	CTRUFQYCMJQVDK-FQEVSTJZSA-N	418.515	3.443	30	40	HGEB	
COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408763908	PYBPVXSBYHCGEQ-ZQFKLAOWSA-N	409.441	3.445	30	40	HGEB	
COc1ccc(OC)c(COc2ccc(/C=N/n3c(C)nnc3S)cc2OC)c1	408861532	SGMYAOSXGRIRIR-SRZZPIQSSA-N	414.487	3.362	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC	409138227	ZPRJEWJFWNVSPI-RGEXLXHISA-N	406.463	3.498	30	40	HGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)NC2=O)c([N+](=O)[O-])c1	5811864	PFLPSPSROBUMSR-MRXNPFEDSA-N	414.443	3.160	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)s1	6473774	HDDUDHJKTINOGL-MRXNPFEDSA-N	412.471	3.218	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@H](c4nc5ccccc5[nH]4)C3)cc2C1=O	10546095	KMZJUIGEYFPJES-INIZCTEOSA-N	414.465	3.365	30	40	HGEB	
C#CCOc1ccc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)cc1OC	12344325	WKZXACXBYPFCFG-UHFFFAOYSA-N	410.489	3.474	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1	20503994	UWGGEGGXVJJHMH-MOSHPQCFSA-N	409.442	3.054	30	40	HGEB	
CN(CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)S(=O)(=O)c1ccc(C#N)cc1	25283916	CKLHOJSRFSJMJF-UHFFFAOYSA-N	417.490	3.389	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1Cl	408561275	HJWYXKLKGGEMRD-UHFFFAOYSA-N	420.918	3.163	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OC	409072967	UJZPRRQJRXKTGD-QGOAFFKASA-N	406.438	3.489	30	40	HGEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3cccc(C)c3)c(=O)c2C#N)cc1	409207767	ZRGROTGUKQDTPA-FLIBITNWSA-N	415.405	3.068	30	40	HGEB	
C=CCNC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2290241	NBJPEVWLHWTMMD-UHFFFAOYSA-N	403.442	3.089	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C)cc2C1=O	5569765	IZRKZTURCAWVQR-UHFFFAOYSA-N	412.829	3.226	30	40	HGEB	
N#Cc1cccc(NC(=O)Cn2cccc(-c3nc(-c4ccc(F)cc4)no3)c2=O)c1	49002425	AJTAMOXWAIWZMO-UHFFFAOYSA-N	415.384	3.215	30	40	HGEB	
C=CCOc1cccc(CN(C)C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)c1	224511943	DXSRSXLDLKZISD-UHFFFAOYSA-N	414.527	3.454	30	40	HGEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)cc1	408961807	FFMQEXBXCSEPMQ-VGOFMYFVSA-N	400.372	3.409	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	409354366	DFTPWQNPPZYYEW-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
Cc1cccc(C)c1-n1c(=C(C#N)C#N)s/c(=C\c2ccccc2OC(F)F)c1=O	3362035	MNYBXQOECVQWOB-ZDLGFXPLSA-N	423.444	3.144	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C(=O)OC)cc3)c2C#N)C1	4281018	FUOJESDDMJCCBT-UHFFFAOYSA-N	413.455	3.173	30	40	HGEB	
C=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21	4554122	AEYSIVHGIAISOF-GHOSXJJBSA-N	402.244	3.435	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC	14011103	ATWQYKBEHOUCDZ-ATVHPVEESA-N	424.840	3.417	30	40	HGEB	
C#CCN(C[C@@H]1CCCO1)C(=O)NC[C@H](c1c(F)cccc1Cl)N1CCCC1	72268214	DHVTYPZEQOZJHK-QFBILLFUSA-N	407.917	3.440	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1	72393002	GVXUBUKCBKSTIO-FQEVSTJZSA-N	400.482	3.224	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCC	409071494	PAPPPSSQDUVAGE-QGOAFFKASA-N	406.438	3.489	30	40	HGEB	
C=C(C)CNC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	3321360	GEQBTLXJOXUZKS-FYJGNVAPSA-N	401.561	3.021	30	40	HGEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	5489410	ISWDBUYYZKHYOJ-ZJVHTTKQSA-N	407.344	3.395	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1	20229952	TZEWKILKXCMMSK-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
N#Cc1cn(C2CC2)c(=O)n(Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=O	23103870	UWVLVGJYKBKDAW-UHFFFAOYSA-N	409.449	3.118	30	40	HGEB	
CCCCCCCOc1ccc([C@]2(C)NC(=O)N(CN3CCOCC3)C2=O)cc1	29747395	SOHVQNVKUOGDFU-QFIPXVFZSA-N	403.523	3.093	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	77270441	YVPGZUWNVLRAKT-XYNXPQAZSA-N	402.462	3.026	30	40	HGEB	in-vitro
C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1ccc(OCC#N)cc1	79021092	BZERVBHQKXLMLK-WMLDXEAASA-N	418.494	3.471	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3cccs3)C2=O)cc1	100501171	CZPAKEPSTWFEPS-BBJIBYMTSA-N	402.501	3.070	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCC[C@H](C)C2)n1	260723241	XMBUODFPHGGNHL-ZDUSSCGKSA-N	401.565	3.127	30	40	HGEB	
Cc1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1[N+](=O)[O-]	408960816	JDCDNLZBPRACSG-QRVIBDJDSA-N	406.442	3.467	30	40	HGEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc2c1OCO2	409291034	WCAXJYQONMAMJW-UHFFFAOYSA-N	416.231	3.087	30	40	HGEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1	5408892	IBJSSLZMMNXSDI-CFCCAZDESA-N	420.465	3.162	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	6812708	JUBQJSXVYIYEKS-MRJHHRETSA-N	406.482	3.235	30	40	HGEB	
CCN(CC)c1ccc(/C=N/n2c(O)nc3c([nH]c4ccc(OC)cc43)c2=O)cc1	9089811	VWBSQRFFMWIXED-YDZHTSKRSA-N	405.458	3.320	30	40	HGEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1	9328332	QYKQRMSYJHJMCO-UHFFFAOYSA-N	405.483	3.151	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	13127310	KKEJLEBUYISRRH-FQEVSTJZSA-N	408.454	3.261	30	40	HGEB	
Cc1ccc(-c2noc(CN3CCN(Cc4cn5ccccc5c4C#N)CC3)n2)cc1	32825251	NLKDHEPCZZAGAP-UHFFFAOYSA-N	412.497	3.487	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2ncccc2c1=O	32885502	OYOBNDCCUKXHJE-UHFFFAOYSA-N	416.890	3.370	30	40	HGEB	
COC(=O)c1[nH]c2ccc(Cl)cc2c1/N=C(\O)[C@H](C)N1CCC2(CC1)OCCO2	82050230	SISVREVYAHIVQJ-LBPRGKRZSA-N	421.881	3.423	30	40	HGEB	
COC(=O)COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1	409406195	WNDACQBPJRPYOV-UHFFFAOYSA-N	413.433	3.498	30	40	HGEB	
COc1cc(/C=N/n2c(C)nc3c([nH]c4ccc(C)cc43)c2=O)cc(OC)c1OC	2272927	LDBKMKTZSFBCOX-FOKLQQMPSA-N	406.442	3.403	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1	3323201	LVRHVCSIBDLELM-UHFFFAOYSA-N	405.332	3.353	30	40	HGEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nc2c([nH]c3ccccc32)c1=O	5106772	FJGJZODXQDSMAD-UHFFFAOYSA-N	404.495	3.472	30	40	HGEB	
Cc1cc(C)c(C#N)c(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)n1	12966104	DAKVEUKLRZWZTK-UHFFFAOYSA-N	408.483	3.380	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)s1	18058347	FOFWMAANUMCOKY-QGZVFWFLSA-N	417.506	3.429	30	40	HGEB	
N#Cc1cnn2c(O)cc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)nc12	40114322	ZYTMMRNUSLTKPA-UHFFFAOYSA-N	416.466	3.039	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1cccc(Br)c1	408739514	CKDJTONLRQJXEL-FVOVHSBVSA-N	402.273	3.216	30	40	HGEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O	408917863	CCKHEHVACCXAOU-UKTHLTGXSA-N	413.236	3.359	30	40	HGEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409162475	VNNKTCZWRRHURU-UDIJSBLGSA-N	401.260	3.155	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCC3)cc1	944845	IUZVGXHWKWAZOF-UHFFFAOYSA-N	403.529	3.391	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)o1	5595844	LPNDFGAAYNPOJH-NHFXJNLRSA-N	412.486	3.359	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@H]1c1ccco1	13727108	KYOBONJOAVHJFG-HXUWFJFHSA-N	407.470	3.301	30	40	HGEB	
CCc1ccccc1NC(=S)/N=C(\NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	14156562	ZAFUDGNUGIGAQR-UHFFFAOYSA-N	422.562	3.376	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	18209597	DVHOMZQYMNPOBQ-SFHVURJKSA-N	410.382	3.382	30	40	HGEB	
N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(Br)c1	19816435	CFAUNHRSEJYEBL-OTWHNJEPSA-N	419.282	3.461	30	40	HGEB	
CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccccc5)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	20111332	ZCYXRKNXQNMCGQ-COLUHYSYSA-N	420.553	3.218	30	40	HGEB	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@@H]2c1ccc(F)cc1	20673810	ZLZFWBYPNXAUFQ-QGZVFWFLSA-N	423.492	3.235	30	40	HGEB	
Cc1ccc(Br)cc1S(=O)(=O)/N=C(\O)[C@H](C)OC[C@@H]1CCCCO1	64099673	LLJQYNCVNRFSAI-JSGCOSHPSA-N	420.325	3.377	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1	72397129	BOGSHXDRVUKYEV-FQEVSTJZSA-N	400.482	3.224	30	40	HGEB	
CCOC(=O)N1CCN(CN2C(=O)/C(=N/c3ccc(C)cc3)c3ccccc32)CC1	100219471	QVTPSSPFMNSPNN-DARPEHSRSA-N	406.486	3.194	30	40	HGEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102647672	FFVCHWSYPFFTMT-OCOBEBHTSA-N	412.511	3.415	30	40	HGEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1	102748888	UGJNEZYDWVVMAO-LFVOPCPISA-N	405.385	3.251	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N\Nc3ccccc3)[C@H](O)c3ccco3)c(O)nc2c1	104295196	HTIXPTBDACLMKL-FEQHDXENSA-N	405.370	3.386	30	40	HGEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225036964	NPTIDTCUYCOIIL-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)ccc1Cl	254395844	AEZWOFJXIDANBO-GNTOHDJUSA-N	410.813	3.439	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(O)c(OC)c1	9088132	SXGDGJJMHDPUBU-JBCNATCCSA-N	424.497	3.164	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cccc(O)c1	9361381	ZJVDDTHGCZQGKQ-QKKBWIMNSA-N	423.465	3.330	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	13569523	IUQPNTCQSWQCMM-SFHVURJKSA-N	400.500	3.287	30	40	HGEB	
O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)/N=C1\CCCN1c1c(Cl)cccc1Cl	31658990	AOWOAWADGRULCO-JMLXOVQNSA-N	420.296	3.470	30	40	HGEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2cc(Cl)c(OC)cc2OC)cc1OC	40139723	OGRAGOLCCOJQGU-FNORWQNLSA-N	419.861	3.387	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)s1	6473826	HDDUDHJKTINOGL-INIZCTEOSA-N	412.471	3.218	30	40	HGEB	
COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1OC(F)F	7064476	RLJTXPXSUJPHDO-FMIVXFBMSA-N	411.426	3.443	30	40	HGEB	
COc1ccc(Cc2nc(C#N)c(N3CCN(c4ccc(OC)cc4)CC3)o2)cc1	8846297	FSADKJHRIJTXBU-UHFFFAOYSA-N	404.470	3.481	30	40	HGEB	
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1	13040571	BFYSDZLSHPPKNK-UHFFFAOYSA-N	421.544	3.047	30	40	HGEB	
COc1ccccc1C(=O)Oc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)[nH]1	16776932	CIINWGFOEVSEDY-YDZHTSKRSA-N	421.457	3.136	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)C1CC1	17919960	LPPFMCMQFRAXMS-QLTQQZPISA-N	405.328	3.005	30	40	HGEB	
O=c1cc(CN2CCSCC2)occ1OC/C(O)=N/Cc1ccccc1Cl	40267015	OFCREZDQKQNSBX-UHFFFAOYSA-N	408.907	3.378	30	40	HGEB	
CN(Cc1ccccc1)Cc1cc(CC2(NCc3ccc(C#N)cc3)COC2)no1	67898102	GKWSKPJFWJKLGP-UHFFFAOYSA-N	402.498	3.280	30	40	HGEB	biogenic,in-vitro
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	222281347	HUZJHEBNLMMOAR-HTMBFYDNSA-N	404.422	3.264	30	40	HGEB	
CCOc1c(Br)cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC	3549255	NVJOAOCERXHWIS-SQRWCISFSA-N	409.232	3.085	30	40	HGEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)cc1OC	12637021	BPOLWCMPCFZSEI-NDENLUEZSA-N	411.410	3.151	30	40	HGEB	biogenic
COc1ccc(CNC(=O)[C@@H](C)O/N=C(\C)c2ccc(NC(C)=O)cc2)cc1OC	14397877	KEMAWBYAPWGAGO-PVLQNKMRSA-N	413.474	3.108	30	40	HGEB	
COCC1CCN(C(=O)C2CCN(c3oc(-c4cccs4)nc3C#N)CC2)CC1	1849228249	ZCRBPIBHRJTDMY-UHFFFAOYSA-N	414.531	3.376	30	40	HGEB	
O=C(O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1	1267755	MXEWFUONLMVUJE-UHFFFAOYSA-N	410.389	3.489	30	40	HGEB	
COc1ccc(NC2=C([n+]3ccc(C)cc3)C(=O)N(c3ccc(F)c(F)c3)C2=O)cc1	2388188	MXIRVUBDCGBBEG-UHFFFAOYSA-O	422.411	3.423	30	40	HGEB	
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)cc1	6386254	LNTSTLKKVGOUEW-VXLYETTFSA-N	402.432	3.283	30	40	HGEB	
CC1(C)Cc2c(C#N)c(S)nc(N3CCN(C(=O)c4ccccc4)CC3)c2CO1	18146105	MYKYNJLTFFBCOD-UHFFFAOYSA-N	408.527	3.056	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639217	FSNZTWNPIUJYTJ-PTTFWAKNSA-N	407.344	3.395	30	40	HGEB	
CCOc1ccc2nc(NCCNS(=O)(=O)c3ccccc3F)c(C#N)cc2c1	35311187	DCFZCVMKQBFXGV-UHFFFAOYSA-N	414.462	3.035	30	40	HGEB	
CC(=O)c1ccc(C#N)c(N2CCN(Cc3nc(-c4ccc(C)cc4)no3)CC2)c1	95997087	JECWEHCDQNAUOI-UHFFFAOYSA-N	401.470	3.442	30	40	HGEB	
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2cc(Cl)c3c(c2)OCCO3)C1=O	102177832	AWPAAZPCGZFNCW-HXUWFJFHSA-N	423.897	3.427	30	40	HGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccnc3)cc2)n1	103542832	QPKBAFOENFCHCJ-LUAWRHEFSA-N	409.471	3.098	30	40	HGEB	
C=CCNC(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1cc(C)ccc1OC	409389077	LUZUEECNSXRRBJ-UHFFFAOYSA-N	402.516	3.118	30	40	HGEB	
CC(C)c1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	4046723	SKVVLXQWQLZTBF-RVRSLOCESA-N	400.482	3.421	30	40	HGEB	biogenic
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1ccc(C#N)cc1	6406688	OSEQVDUPGUEAKG-UHFFFAOYSA-N	413.499	3.384	30	40	HGEB	
CC1=C(C(=O)N2CCOCC2)[C@H](c2ccc(C#N)cc2)NC(=O)N1c1ccc(C)cc1	8735226	APJOYQASBRFYBA-QFIPXVFZSA-N	416.481	3.270	30	40	HGEB	
COc1ccccc1NC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35310781	YQEOAYQCJVMSMH-UHFFFAOYSA-N	419.441	3.467	30	40	HGEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1	70019583	NIWZMZZFIPFSSP-GOSISDBHSA-N	401.503	3.263	30	40	HGEB	
CCN/C(=N\c1cccc(OC)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O	103458527	YKIUGDOSXYPYKZ-QGZVFWFLSA-N	401.463	3.497	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)o1	245227071	YRFQQLVZCFAHQD-HPOJIXIOSA-N	402.406	3.032	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	408724084	DUMVPCYUXOCTST-LJGNEGKFSA-N	421.409	3.395	30	40	HGEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCC2	946510	OEXNCASVOPJMKX-UHFFFAOYSA-N	401.513	3.145	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1cccc([N+](=O)[O-])c1	2702490	DSPHVRMBSCHYKZ-GDBMZVCRSA-N	401.444	3.363	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccc(OC)c2)cc1	9660434	AGHKFQGURHVMQF-YCRPNKLZSA-N	403.442	3.106	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	15890531	ZKKLYLPCAPQSAP-FWRKBDRZSA-N	418.515	3.060	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	16839833	VLUOKYUXMRHWRB-IBGZPJMESA-N	403.475	3.193	30	40	HGEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)OCCCO3)=C2	79190602	XRDKYEFVPVIENV-UHFFFAOYSA-N	409.438	3.297	30	40	HGEB	biogenic
CCc1ccc(S(=O)(=O)/N=C2/C=C(Sc3ncn[nH]3)C(=O)c3ccccc32)cc1	100461551	MRJFSYVZVJCLMM-ULJHMMPZSA-N	424.507	3.418	30	40	HGEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2c(C)cc(C)cc21	100893814	UXRVIMCFCQTXRO-FCQUAONHSA-N	405.479	3.229	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1OC	102801232	QACOLBPSUBAUKV-CFOFYBNBSA-N	423.465	3.305	30	40	HGEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	102803364	VLTNUEMAOSBZGV-GROYHEBESA-N	409.354	3.419	30	40	HGEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccccc1	102929632	LXRJJRSFTNHUCR-OBVHCKHUSA-N	418.497	3.016	30	40	HGEB	
COCCN1CCC[C@@]2(CN(Cc3c[nH]c4ccc(C#N)cc34)CC(F)(F)C2)C1=O	306129778	IMPYDFBDXANNMU-OAQYLSRUSA-N	416.472	3.136	30	40	HGEB	
Cc1cc(Nc2nc(C(=O)NCC(C)C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294157	OWTYWOZETXWZAK-OAHLLOKOSA-N	413.551	3.074	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ccc(Br)cn4)C[C@H]3C1)CCC2	2298212775	NPMHVUXRIQJVLA-HOTGVXAUSA-N	410.319	3.172	30	40	HGEB	
C[N+]1(CC(=O)Nc2ccccc2Cl)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1	5677206	ZNUOZLKAVIFJBN-DHZHZOJOSA-O	416.904	3.420	30	40	HGEB	
CN(CCC#N)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2	12848092	VUXROZUHGZLJGW-WBMJQRKESA-N	421.379	3.258	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C1=O	59418101	NNBAKGYTGFMCMS-PDGQHHTCSA-N	424.428	3.451	30	40	HGEB	
COC(=O)c1cccc2[nH]c(NS(=O)(=O)c3ccc(C#N)c(C(F)(F)F)c3)nc12	95455172	NDLPQHHXNZQZSG-UHFFFAOYSA-N	424.360	3.041	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCc2ccccc2OC)cc1)S(C)(=O)=O	218389573	ICVRYTLIORJAGN-UHFFFAOYSA-N	402.516	3.010	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Br)c(Cl)c2)c(=O)c1C#N	408600291	YCIYDHPFPPZTDZ-UHFFFAOYSA-N	424.682	3.229	30	40	HGEB	
Cc1ccc(N2C(=O)/C(=C/c3ccccc3OCC#N)C(=O)NC2=S)cc1Cl	408812386	MWMFWFODPFWRLF-XNTDXEJSSA-N	411.870	3.382	30	40	HGEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	12774379	NZNGIJBALVNRGD-CQSZACIVSA-N	410.440	3.307	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1	16736508	VCHJUZUBKRNDFQ-HXUWFJFHSA-N	421.453	3.462	30	40	HGEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccc(Cl)cc1)C1=C(CCCC1=O)N2	20673783	SFRKIPGVRWNKHZ-MRXNPFEDSA-N	411.893	3.113	30	40	HGEB	
Cc1ccccc1OCc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)o1	23118467	ZMXSTKPUHGSJRM-UHFFFAOYSA-N	408.458	3.438	30	40	HGEB	
CCN(CC(=O)Nc1ccc(Br)cc1)CC(=O)Nc1ccc(C#N)cc1	27726544	PXCHJPGBVZHSJJ-UHFFFAOYSA-N	415.291	3.220	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc(OC)c1OC	49546391	KQYHOCVUDJESTK-SFHVURJKSA-N	411.458	3.345	30	40	HGEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1OCC#N	408990933	PCYILSIUZDOZTE-SFQUDFHCSA-N	421.478	3.127	30	40	HGEB	
CCOP(=O)(OCC)/C(=N/OC(=O)C(c1ccccc1)c1ccccc1)C(N)=O	2280973	KXQJYPHSLBGJRA-ZBJSNUHESA-N	418.386	3.427	30	40	HGEB	
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1	3527200	AOZWLKZSTBKDAK-YDZHTSKRSA-N	403.394	3.408	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(F)c1	4454130	JHGUVNYGDVKRSI-QHLBDZCJSA-N	415.461	3.390	30	40	HGEB	
N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)N4CCCC4)C3=O)o2)cc1	5007040	GBZBXPXINFLTKB-WOJGMQOQSA-N	407.451	3.477	30	40	HGEB	
C[C@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1C#N	7433729	LZHHHBKPZPGGHJ-KSKOPSKJSA-N	423.513	3.151	30	40	HGEB	
CCOc1cc(/C=N/N2CCN(C)CC2)ccc1OCCOc1ccc(F)cc1	15353753	FMAMECJMMMODEK-JJIBRWJFSA-N	401.482	3.264	30	40	HGEB	
O=C1/C(=N\NC(=S)Nc2ccc(F)cc2)c2ccccc2N1CN1CCCCC1	20437644	DKODWRRMJKHXMG-CLCOLTQESA-N	411.506	3.306	30	40	HGEB	
CC(=O)c1ccc(N2/C(=N\C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	102674904	LBGQXVBLUHFWSD-CQOSDQHZSA-N	420.556	3.071	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	222281704	NHCBRCUYEZDDCQ-BHYZSOQCSA-N	421.409	3.395	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC	408796274	DXBWCISSQSQSTP-GZTJUZNOSA-N	424.840	3.417	30	40	HGEB	
C=CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	409127304	QNBQWUGSOKPPPF-INIZCTEOSA-N	419.861	3.378	30	40	HGEB	
CC(=O)N[C@H](CSCC1=C(CCCCCCC[C@@H](C)O)C[C@@H](C)C1=O)C(=O)O	1772591574	FZLGCJMYIRCALL-SPYBWZPUSA-N	413.580	3.326	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C\c3cccnc3)c1=O)=N2	6189095	LCTOQPWKZLYKSS-OLROSQPISA-N	421.909	3.017	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	6812689	JUBQJSXVYIYEKS-JBCNATCCSA-N	406.482	3.235	30	40	HGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCC[C@H](C(=O)O)C3)c(C)c12	8879462	VWUBSDVQWCDWIH-INIZCTEOSA-N	413.470	3.230	30	40	HGEB	biogenic
Cc1c(C#N)c(NC(=O)COC(=O)c2ccc3c(c2)OCO3)n(Cc2ccco2)c1C	8879624	HMZSIAODHWUCRF-UHFFFAOYSA-N	421.409	3.142	30	40	HGEB	
O=C(C[C@@H]1S/C(=N\Cc2ccco2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12995516	LFNPFRJTEQYPCM-ZDUSSCGKSA-N	413.377	3.295	30	40	HGEB	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059793	PFGYNWAMBRDCCA-CYBMUJFWSA-N	421.906	3.217	30	40	HGEB	
CCCCOc1ccc(C(=O)c2c(C)c(C#N)c(=O)n(C[C@@H]3CCCO3)c2O)cc1	16806557	GUYQZRWYYMWVGK-SFHVURJKSA-N	410.470	3.323	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904248	HDINGZPJCSASGF-FQEVSTJZSA-N	409.438	3.447	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3cc(-c4ccccc4OC)no3)cc2C1=O	26234528	LAOFQILJNHZJKQ-UHFFFAOYSA-N	418.405	3.489	30	40	HGEB	
Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)no1	39995750	LPTMHTVCGPPSLE-WSKFYRRCSA-N	411.336	3.224	30	40	HGEB	
C[C@@H]1N/C(=N/C(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@H]1C	67349818	MHZSOBYOAIFVOQ-RYUDHWBXSA-N	408.549	3.002	30	40	HGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	86053408	TUSNMUUTGKROKQ-HTSCIXTASA-N	416.524	3.490	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(C)c2)cc1	100130765	SHFIBXQYAPCSHR-LPHOPBHVSA-N	404.466	3.479	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102928661	WVLDHOYUEWZWPQ-GROYHEBESA-N	416.817	3.316	30	40	HGEB	
COc1ccc(S(=O)(=O)N(C)CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	103465845	BMJXICPURDNNOO-KGENOOAVSA-N	414.527	3.196	30	40	HGEB	
Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(C#N)ccc32)cc1	258830426	GKXNZVXWJDWVJF-UHFFFAOYSA-N	422.315	3.358	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408817680	WDOLNYHZHKLDKC-CPNJWEJPSA-N	418.449	3.381	30	40	HGEB	
Cc1ccccc1-n1nc(C(=O)O)c(/C=C/c2ccccc2[N+](=O)[O-])c(C#N)c1=O	409205227	ALVMLWDTQGOZOD-ZHACJKMWSA-N	402.366	3.189	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1cccc(Br)c1	1431729	HNSIDVZMPHDCHW-CYBMUJFWSA-N	416.275	3.026	30	40	HGEB	
CCc1nnc2n1N(C(C)=O)C(c1ccc(Br)cc1)=C(C(C)=O)S2	4518258	UKMZOMCDPKCOTD-UHFFFAOYSA-N	407.293	3.151	30	40	HGEB	
COC(=O)COc1ccc2c(c1C)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	6073812	TUHXDABNGVTCQV-PXNMLYILSA-N	414.410	3.189	30	40	HGEB	biogenic
C=CCOc1ccc(C(=O)N(Cc2sccc2C)[C@H]2CCS(=O)(=O)C2)cc1	6810239	HZWXAILMSYRDEU-KRWDZBQOSA-N	405.541	3.451	30	40	HGEB	
C[C@H](OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccc(C#N)cc1	7433760	YWJPXDSSUJIRKY-AAUBKWPISA-N	423.513	3.151	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3[C@@H](C)CCC[C@H]3C)nnc12	12660003	HCWJARTXVONOBW-GASCZTMLSA-N	411.531	3.112	30	40	HGEB	
CC(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1	13366303	FKBURQGKOQAWEU-LFYBBSHMSA-N	401.484	3.459	30	40	HGEB	
O=C(C/C(=N/C(=S)Nc1cc(C(F)(F)F)ccc1Cl)NO)N1CCCC1	18029341	HKGIZJVOHRVLCE-UHFFFAOYSA-N	408.833	3.445	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccnc1	20135220	PAKKPQLZTRUBLQ-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
C=C(C)CSc1ccc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1	25062823	LLKOSAODAKRRCO-UHFFFAOYSA-N	403.573	3.256	30	40	HGEB	
C#CCOc1cccc(NC(=O)C(=O)N2CCC[C@H]2c2nc3ccc(C)cc3[nH]2)c1	72273332	ORWLGOPWBLBHTB-FQEVSTJZSA-N	402.454	3.186	30	40	HGEB	
CN(C)C(=O)CC1CCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1	95469049	CRSKYBKEVZPJMF-UHFFFAOYSA-N	405.498	3.468	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(OC)c2)C1=O	113831004	CKFDCPAZIBYAER-PDGQHHTCSA-N	406.438	3.230	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(F)c(Cl)c2)S(C)(=O)=O)c1	218350132	NTEQHIVBYDSVQG-UHFFFAOYSA-N	412.870	3.449	30	40	HGEB	
Cc1nnc(N2CCC(O)(Cc3ccc(OC(F)(F)F)cc3)CC2)c(C#N)c1C	537566047	AHWVDGIMJZKDKN-UHFFFAOYSA-N	406.408	3.438	30	40	HGEB	
COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	3283788	CYMYLWBGNOZJQD-UHFFFAOYSA-N	401.488	3.198	30	40	HGEB	
Cc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	4323152	WJNRMXNMRIWLGW-OEAKJJBVSA-N	407.453	3.345	30	40	HGEB	
C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21	4622128	YLLNKJCZUWFEAO-DEDYPNTBSA-N	412.449	3.114	30	40	HGEB	
COc1c(O)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1I	8815975	OZEGHFCZJCZJOM-LZYBPNLTSA-N	413.171	3.360	30	40	HGEB	
Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)c2ccc(C#N)cc2)n1C	9328347	YTTFSFYPMFKDQD-UHFFFAOYSA-N	405.483	3.151	30	40	HGEB	
CC(=O)c1ccc(N2CCN([C@@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1	12807268	LLTATDYDPBPDSU-IBGZPJMESA-N	404.514	3.347	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	20230417	VJSACHIYNHZUMY-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
COc1ccc([C@@H]2[C@H](/C(O)=N/c3ncn[nH]3)c3ccccc3C(=O)N2C)cc1OC	95475357	ZYCXYVKTOFMMFW-QZTJIDSGSA-N	407.430	3.021	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	100199609	YTLXKLVBJVXWPN-QWYGFAMWSA-N	403.394	3.242	30	40	HGEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2C[C@@H](C)C[C@H](C)C2)sc2ccccc21	100825526	YNRZAVOFRIUXOV-QRULDUIQSA-N	415.584	3.001	30	40	HGEB	
N/N=C(\C(=O)Nc1ccc(Cl)cc1Cl)[C@H](c1cnc2ccccc2n1)[N+](=O)[O-]	102980278	YOQHIYIFYQFBMO-PHQOBFFQSA-N	419.228	3.208	30	40	HGEB	
C=CCOc1ccc(CN(C)C(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1	224512029	UUNPGSXJUJYHJX-UHFFFAOYSA-N	414.527	3.454	30	40	HGEB	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@@H](O)[C@@H]3O[C@]312	2054634626	IXZHDDUFQVXHIL-SSHBMQKPSA-N	400.515	3.229	30	40	HGEB	
N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3cccs3)C(=O)N12	2967428	DYGVFAHNSNFLDS-MRXNPFEDSA-N	423.523	3.060	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(OC)c2)[C@@H]2CCS(=O)(=O)C2)cc1	6810914	NYDULTAZWFVORU-LJQANCHMSA-N	415.511	3.090	30	40	HGEB	
COC(=O)c1ccc(COc2c(/C=N/n3c(C)n[nH]c3=S)cccc2OC)o1	8511557	VHSVOKJYKQYBJT-DJKKODMXSA-N	402.432	3.099	30	40	HGEB	
Cc1ccc(/C=c2\c(N)c(C#N)n3c2=C(C#N)S[C@H](c2ccc(C)s2)C3=O)s1	9010379	WOXHCHPCPHQICM-HBAHQKBISA-N	422.560	3.271	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1	16741353	PTHLWXCIXQUYQD-OAQYLSRUSA-N	423.465	3.221	30	40	HGEB	
Cc1sc(NC(=O)[C@H]2CCCCN2S(=O)(=O)c2cccs2)c(C#N)c1C	16991807	UOMRIDFPSZBTNS-CQSZACIVSA-N	409.558	3.480	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	23055083	OOMKLNHMQIIXDE-UHFFFAOYSA-N	412.870	3.303	30	40	HGEB	
O=C1N[C@H](c2ccccc2[N+](=O)[O-])/C(=C(\O)c2ccc(Br)cc2)C1=O	101062560	ROTDEOFIMSDYSU-SXWSKBOKSA-N	403.188	3.067	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1	102512711	STUHOVBFDYYOLP-HOGKFDNTSA-N	420.509	3.057	30	40	HGEB	
CCCOc1ccc([C@H]2C3=C(Nc4[nH]c(N)nc(=O)c42)c2ccccc2C3=O)cc1	5343750	MOOMDGWLZCBIKE-INIZCTEOSA-N	400.438	3.306	30	40	HGEB	
CCN1C(=O)/C(=C\N/N=C/c2ccc(Cl)cc2)c2ccc(C3=NNC(=O)CC3)cc21	8453972	QJMLXQLZTGNQGU-DIZMWVFMSA-N	421.888	3.285	30	40	HGEB	
COc1cc(/C=C2\Oc3cc(O[C@H](C)C(=O)O)ccc3C2=O)cc(OC)c1OC	8790393	FGRQNPJGWNVTSN-CRZGJZTJSA-N	400.383	3.181	30	40	HGEB	biogenic
O=C1C[C@@H](c2ccc(F)cc2)[C@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21	20405141	FXLNDTHFEDSOJP-BWAGFHJFSA-N	404.445	3.414	30	40	HGEB	
N#CCc1ccc(NC(=O)CSc2nc(O)c3cnn(-c4ccccc4)c3n2)cc1	32739529	TUFFADPJORJATI-UHFFFAOYSA-N	416.466	3.318	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314565	OUBLMEJXIMNZJH-OOADYSHXSA-N	404.488	3.049	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	222245013	OWNXLMORTLNWRE-BREDSJTQSA-N	403.394	3.242	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC	408804014	BWYZRMGSKITJTD-MHWRWJLKSA-N	424.840	3.335	30	40	HGEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)cc3)c(=O)c2C#N)cc1OC	409204607	BEVXTQPIGNLWBP-POHAHGRESA-N	417.421	3.298	30	40	HGEB	
COc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OC(C)=O	683567	MDBLXCWYCWTZFQ-UFWORHAWSA-N	404.220	3.303	30	40	HGEB	
CCCCCCCCCCn1c(-n2nc(C)cc2C)nc2c1c(=O)[nH]c(=O)n2C	2267818	NSICXNGGKZHPOV-UHFFFAOYSA-N	400.527	3.367	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2F)c(S(=O)(=O)N2CCCCC2)c1	4414443	WPROQWGHMLSDON-DEDYPNTBSA-N	406.439	3.355	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)c1	5014469	MGOZDZNAWABJBG-SFHVURJKSA-N	415.829	3.402	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc3c(c2)OCO3)n(Cc2ccco2)c1C	7641677	NCPLYEVSWGFUGC-UHFFFAOYSA-N	420.469	3.417	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(O)nc2nc(C)nn32)cc1	18219602	OZRNZFKRAWCATG-MRXNPFEDSA-N	405.458	3.348	30	40	HGEB	
C=CCNC(=O)CN1CCN(c2nc(C)nc3scc(-c4cccs4)c23)CC1	28623832	VBZMNOHZDPXGKR-UHFFFAOYSA-N	413.572	3.152	30	40	HGEB	
O=[N+]([O-])c1ccc(CS(=O)(=O)/N=C(\O)c2cc(Br)ccc2F)cc1	42339331	KPRLBEDUBVONFV-UHFFFAOYSA-N	417.212	3.331	30	40	HGEB	
CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)C1	78992908	OADZIHTVKADBSO-MRXNPFEDSA-N	411.424	3.366	30	40	HGEB	
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97972472	HPPDPHZGXWMRHN-UHFFFAOYSA-N	413.155	3.232	30	40	HGEB	
CC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)(C)C1=O	140354918	OBCJMBQBESJUST-UHFFFAOYSA-N	404.415	3.021	30	40	HGEB	
CCOc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OCC	208812800	DZHNNEVUJYUJPL-IZZDOVSWSA-N	401.200	3.405	30	40	HGEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	409354352	CUZJLIYOWWZWQJ-WQRHYEAKSA-N	423.406	3.416	30	40	HGEB	
CSc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1	585294064	NHBASBOWEYNXGU-MRXNPFEDSA-N	409.544	4.002	30	40	HGEB	
Cc1cc(C)c(C2=NO[C@H]3[C@@H]2C(=O)C=C2N(Cc4ccccc4)CCO[C@@]23O)c(C)c1	8656003	TWBNIFWIJOWEBK-VJTSUQJLSA-N	418.493	3.019	30	40	HGEB	
COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	10218686	AYXNXLJEUSCJCI-UHFFFAOYSA-N	404.513	3.310	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(OC)c1	13728052	RLJJRIWARMBGEB-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
Cc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)s1	18200535	VMCHJKZNIPMDTD-QFYYESIMSA-N	411.508	3.453	30	40	HGEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC	26533819	CHBBERCIJJXDPD-CPNJWEJPSA-N	405.479	3.248	30	40	HGEB	
C#CCNC(=O)[C@@H]1Cc2cn(Cc3ccncc3)c3cccc(c23)[C@H](CC(C)C)N1	49171651	UCAMSIWTHVHZGD-VXKWHMMOSA-N	400.526	3.436	30	40	HGEB	biogenic,in-vitro
CN(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102525045	FFVCHWSYPFFTMT-FXZWFTQCSA-N	412.511	3.415	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)o2)c1	102928717	FLGRHKODIOTUGV-NHFXJNLRSA-N	421.453	3.305	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O	409131026	JHPAIPFHMUOHHW-SFQUDFHCSA-N	408.410	3.051	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1cccnc1	13683623	XPDNAKDXYOJPEY-NRFANRHFSA-N	418.497	3.103	30	40	HGEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Cl)c1OCC(=O)O	20196541	WSRMHVNFPYGEGR-FOKLQQMPSA-N	422.865	3.343	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N\N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200404	LPJCPSTWBLIBFO-HUUVAAMKSA-N	402.406	3.032	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	101314383	ZUGKMSCLLJQKQB-PTTFWAKNSA-N	407.344	3.395	30	40	HGEB	
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(Cl)c1	222841920	UMIYLMILFNMPBI-UHFFFAOYSA-N	421.906	3.308	30	40	HGEB	
COc1cc([C@H]2NC(=N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408730253	GIAOMNDIAPXLGP-HXUWFJFHSA-N	410.430	3.214	30	40	HGEB	
COc1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1Cl	408755748	PCDYQCHZLJWWTE-YYLUKMIBSA-N	401.875	3.423	30	40	HGEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1	4699848	NCUVCDCVAGWATN-JHGXHUTESA-N	411.483	3.453	30	40	HGEB	
CC(C)CNC(=O)c1ccc2c(=O)n(Cc3ccccc3)c(SCC#N)nc2c1	12414785	YJNJDTRPOYUFPU-UHFFFAOYSA-N	406.511	3.446	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cccc(C)c2)CC1=O	16903583	TUNNGAUCFZHTNT-RTBURBONSA-N	405.498	3.287	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(OC(C)C)cc2)S(C)(=O)=O)cc1	22399270	HOAGDIYJBYEPHD-UHFFFAOYSA-N	418.515	3.443	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	32503674	LPNXFNBGKYZDCZ-DXNFXHBHSA-N	400.953	3.127	30	40	HGEB	
Cc1ccccc1Cn1c(C#N)cc(N)c1N1CCN(c2ccc3c(c2)OCO3)CC1	225871480	PZXKATCTNKBCQE-UHFFFAOYSA-N	415.497	3.354	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	4312653	MKNDKSAMYPWHDD-WOOAAIBNSA-N	400.425	3.338	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1	5799905	SIGFTWRIMNMFQM-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	9187057	VQZYGBVZSORACW-NMQZXRHPSA-N	420.943	3.184	30	40	HGEB	
CN(CC(=O)Nc1ccc(Cl)c2ncccc12)S(=O)(=O)c1ccc(C#N)cc1	12935041	VQKRFEFXEALNNW-UHFFFAOYSA-N	414.874	3.019	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1	18045643	WUHQIMMBJVCTEL-FQEVSTJZSA-N	401.422	3.264	30	40	HGEB	
COC(=O)c1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)o1	20572844	JRPPTTFVWKIPDB-UHFFFAOYSA-N	413.499	3.341	30	40	HGEB	
N#C[C@@H]1C(=O)N=C(Nc2ccc(Cl)cc2)NC12CCN(Cc1ccccc1)CC2	20673373	XEBXIOUBMFXVSH-LJQANCHMSA-N	407.905	3.412	30	40	HGEB	
COc1ccc(S(=O)(=O)/N=C(O)/C=C/c2ccc(Br)o2)cc1OC	61110768	MZSUFKJTAQREJB-XBXARRHUSA-N	416.249	3.418	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101309869	OEKLWDHOWOPVBZ-MVMOUZJFSA-N	414.552	3.148	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408810875	NAKZJIFWMGBFRK-LFIBNONCSA-N	424.840	3.417	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1	6420838	WPHHHLRRTFODFY-NHFXJNLRSA-N	410.470	3.136	30	40	HGEB	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cc(=O)[nH]c(=O)[nH]1	6548688	VNQCPCQCUURIAR-UHFFFAOYSA-N	404.373	3.308	30	40	HGEB	
Cc1cc(C)n(N2C(=O)C[C@@H](c3cccc(F)c3)C3=C2CCCC3=O)c(=O)c1C#N	6668012	AGFQHHCWNURMNN-KRWDZBQOSA-N	405.429	3.135	30	40	HGEB	
C=CCn1c(SCC(=O)NC(=O)c2ccc(Cl)cc2)nnc1-c1ccncc1	8752695	LBUGFGYLZLHPEI-UHFFFAOYSA-N	413.890	3.228	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1O	22607039	FQURDCZFSNZBNQ-SFHVURJKSA-N	422.485	3.039	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@@H]2c1ccc(Br)cc1	40287183	IJCXLADFOIIWBF-MRXNPFEDSA-N	415.291	3.403	30	40	HGEB	
CCOC(=O)[C@H]1CCCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cccnc2)C3=O)C1	41586344	GWFBZZXKEFNGSF-BCUAHEQISA-N	422.481	3.487	30	40	HGEB	
CCSc1nnc(/N=C(\O)CN2CC(c3nc(-c4cccs4)no3)C2)s1	49484615	YBJDQUQPSLSHAY-UHFFFAOYSA-N	408.534	3.449	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)C(=O)O)cc1	218224522	FXQSRLQATVKFTE-JFIYKMOQSA-N	420.284	3.292	30	40	HGEB	
CCC[C@@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1	253498829	GHPORMLBYXHFAV-OJIZAXRVSA-N	416.514	3.240	30	40	HGEB	
COc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408537512	VUYSHUFGZDUQPY-OAHLLOKOSA-N	405.332	3.316	30	40	HGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1	5013776	BELQLLGWKGYEHY-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
CCN(CC(=O)Nc1ccc(OC)cc1)CC(=O)N(CCC#N)c1ccccc1F	8705889	AIEZSIQHMFYFCW-UHFFFAOYSA-N	412.465	3.042	30	40	HGEB	
COc1cccc(CC(=O)NC2(C#Cc3ccc(NC(C)=O)nc3)CCCCC2)c1	12144116	FRNZKJXJFQGGNI-UHFFFAOYSA-N	405.498	3.462	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1OC	13127724	VSGYDMXYSHSMSU-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1	13570664	BJIMUHVQAXALFM-LJQANCHMSA-N	414.889	3.489	30	40	HGEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@H]1c1ccco1	13639740	CTKUSHLSDHCHRJ-QLENYVDCSA-N	400.438	3.275	30	40	HGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)O)o1	35103593	XKRJZOKWCLLICA-ZVBGSRNCSA-N	412.358	3.315	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\N=C\c2cccc([N+](=O)[O-])c2)cc1	59475398	SGKPLCOJOBMLLG-TUDXGXLOSA-N	412.427	3.216	30	40	HGEB	
C[C@@](O)(C[S@](=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	65734821	MHWPKBKCPXTKJS-JYRCXFKTSA-N	414.380	3.213	30	40	HGEB	in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1	102645334	WVOBCEJLCWBYME-UDOZCRMJSA-N	409.438	3.002	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)o1	245227072	YRFQQLVZCFAHQD-POGDQYKGSA-N	402.406	3.032	30	40	HGEB	
O=C1CSC(=S)N1/N=C/c1cc(Br)cc(Br)c1O	1711097	IMRXFRRYLFLGAO-QLKAYGNNSA-N	410.112	3.111	30	40	HGEB	
COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1O	4698995	RMVOOFFBDNWAIO-UHFFFAOYSA-N	406.175	3.468	30	40	HGEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	13681073	HXWWGDJDQCEULZ-UHFFFAOYSA-N	404.488	3.199	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3C(=O)O)OCO4)cc1OC	18199218	JLXFRZQWQQTMLF-GTJPDFRWSA-N	423.421	3.427	30	40	HGEB	
C=CCOc1ccc(CN2C[C@@H](c3ccnc(N4CCCC4)n3)[C@H](CN(C)C)C2)cc1	19583332	IKVGISAOZXZUEO-FYYLOGMGSA-N	421.589	3.419	30	40	HGEB	
COc1ccc(CN(C)[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)c(OC)c1OC	26472807	YNCUUUNRESRMPN-INIZCTEOSA-N	403.523	3.218	30	40	HGEB	
COc1cc(NC(=O)CO/N=C/c2ccc(OC(F)F)c(OC)c2)cc(OC)c1	36186627	CRJHBXGOLMGIJH-LSHDLFTRSA-N	410.373	3.303	30	40	HGEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1	55723860	GQCQBJHKAUMVAB-UHFFFAOYSA-N	400.500	3.291	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])c(O)c1	101728628	YRJUDPQALUWAOP-GOSISDBHSA-N	400.431	3.468	30	40	HGEB	
C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1	6602087	KZVYYNINYVRXMP-BZSISCHUSA-N	402.560	3.486	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	9301860	BNUYNRZNRNCNKN-RHSMWYFYSA-N	414.439	3.414	30	40	HGEB	
C=CCNC(=O)CSc1nnc(CN2CCCCC2)n1-c1ccc(Cl)cc1	12136380	FLHDOXGMSXVPEF-UHFFFAOYSA-N	405.955	3.301	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccncc3)ccc2O1	12438531	IBJSSLZMMNXSDI-FIKMYACPSA-N	420.465	3.162	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1	12447621	JAWLGPNTMAOTRP-HXUWFJFHSA-N	401.388	3.458	30	40	HGEB	
Cc1nc(/N=C(\O)CN2CCC(Oc3ccccc3F)CC2)sc1C(=O)N(C)C	19656832	DBQIRRDLVZTVCQ-UHFFFAOYSA-N	420.510	3.424	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccnc1	20171077	IQQDSZYUJJLESI-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(SC)cc3)no2)c1=O	38652749	OOKQCJMKWPDBNJ-UHFFFAOYSA-N	406.467	3.169	30	40	HGEB	
COc1ccc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)cc1OC	95351149	UMZKNLAACTZJNS-UHFFFAOYSA-N	414.277	3.468	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	101062466	KTDSWRWIVZGXGF-IDTYTIONSA-N	417.215	3.409	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1	102374272	ONHRAANFQUNBLA-YDJIHCHBSA-N	412.486	3.359	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)CC#N)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C2)cc1	408562863	FXRJVZAHKULCAG-ZDUSSCGKSA-N	411.277	3.367	30	40	HGEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(Br)c4O)cnc3c2c1	2274949	FUBYOQZPNQUNCO-ODCIPOBUSA-N	413.231	3.237	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(Cl)c1	6154277	RCSGMILEUCZUTC-SSDVNMTOSA-N	404.923	3.484	30	40	HGEB	
C=CCn1c(CC(=O)Nc2nccs2)nnc1SCC(=O)c1ccc(C)cc1	9615020	RPCOVGYAWBBKLK-UHFFFAOYSA-N	413.528	3.385	30	40	HGEB	
CC[C@@H](C)N(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N	14022593	VAULMDLQNYKIPR-GFCCVEGCSA-N	401.517	3.231	30	40	HGEB	
N#Cc1c(CCCNC(=O)CCc2ccccc2F)nn(-c2ccc(F)cc2)c1N	31118748	MWNJOBRSJKKICG-UHFFFAOYSA-N	409.440	3.286	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102511609	FJLPHTHWSPZEAK-SELCWUDQSA-N	410.382	3.225	30	40	HGEB	
CC(C)(C)OC(=O)N1CCC(CCn2cc(B3OC(C)(C)C(C)(C)O3)cn2)CC1	585672372	GSUGHJPYSONHEF-UHFFFAOYSA-N	405.348	3.220	30	40	HGEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1	1441710	MPUYQKWIWVVUFC-GOSISDBHSA-N	413.474	3.351	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F	4965244	LIQIJMIYZSQBRO-GOSISDBHSA-N	402.495	3.496	30	40	HGEB	
N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)cc1	12560734	UQTNUXFZWMWVRM-UHFFFAOYSA-N	421.434	3.340	30	40	HGEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@@H]1c1ccco1	13639738	CTKUSHLSDHCHRJ-LUJRCDHRSA-N	400.438	3.275	30	40	HGEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)C12CC3CC(CC(C3)C1)C2	23617316	YVPQPDMFAQJSKP-VZLUNSFSSA-N	415.559	3.045	30	40	HGEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1	66088873	OVWXZOMLULBNIN-FQEVSTJZSA-N	411.454	3.406	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1OCC	100302847	VSXSWWHUESONNS-QMOIDMRXSA-N	424.884	3.138	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102928969	OFGHSPHECQFOHL-OAPKMZNLSA-N	415.467	3.063	30	40	HGEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NCCCn3cnc4ccccc43)ccc2c1=O	12490619	QKEOMTCZTSLOIM-UHFFFAOYSA-N	419.510	3.415	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2O)[C@H]1c1ccccc1	20310173	NHFPDVZOGVKTTQ-OAQYLSRUSA-N	424.497	3.321	30	40	HGEB	
Cc1ccc(-c2noc(-c3cccn(CC(=O)Nc4ccc(C#N)cc4)c3=O)n2)cc1	23125861	JWKFMWWLGUWLQE-UHFFFAOYSA-N	411.421	3.384	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639125	RAALAXABLWHJJV-QTTXMIHLSA-N	404.916	3.271	30	40	HGEB	
CCCN1CCCN(C(=O)C2(C)CCN(c3ccc(Cl)cc3C#N)CC2)CC1=O	557653867	YETNAWTWTRMGNT-UHFFFAOYSA-N	416.953	3.289	30	40	HGEB	
C=CCN(CC(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	6561716	YXHJVOPOGODSSV-NSHDSACASA-N	412.861	3.450	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3sc(C)nc3C)C(=O)C(=O)N2CCCN(C)C)o1	6813305	DDWXJCDFKKEVAG-UYTDBDHRSA-N	403.504	3.035	30	40	HGEB	
N/C(=N/OCC(=O)Nc1ccc(F)c(F)c1)c1ccccc1CN1CCCCC1	58161082	YLWHBSICGWISET-UHFFFAOYSA-N	402.445	3.226	30	40	HGEB	
Cc1nn(Cc2ccccc2)c(C)c1[C@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998498	GYODFKFVDQIYJH-OAQYLSRUSA-N	401.470	3.029	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C2=O)cc1	408536732	XQGYSOKKNWEEQT-WJDWOHSUSA-N	422.466	3.086	30	40	HGEB	
C/N=C1/S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1C	408856175	JATCAKJNQKGKPR-NOQVSKCTSA-N	411.483	3.245	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)ccc2OC)S1	409078266	IFFFNADQGAOELH-PTNGSMBKSA-N	405.472	3.052	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(O)c(OCC)c2)S1	409086264	QFAKURISXRSJGA-PTNGSMBKSA-N	405.472	3.139	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc(OCC)c1OCC	409329885	IJSBXWIJYADKLV-GDNBJRDFSA-N	407.513	3.498	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCCC1)c1ccc(F)cc1	1378533	KHOGWJIVNPIOCU-GOSISDBHSA-N	402.495	3.496	30	40	HGEB	
COc1cc(/C=N/NC(=N)c2nonc2N)ccc1OCc1cccc2ccccc12	2202831	YKYPIOWSDMDXPU-BRJLIKDPSA-N	416.441	3.342	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)ccc1OCC#N	4524672	ZLEBPGQRQIQXOX-NCCQIKRFSA-N	400.475	3.095	30	40	HGEB	
C=CCOc1cccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCO)c1	6753202	RFJHRCJQXDTBGM-QFIPXVFZSA-N	405.454	3.193	30	40	HGEB	
CCC[C@H]1CC(=O)O[C@@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	12391599	UMEARLHRZVIJDS-ZUZCIYMTSA-N	420.121	3.190	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	13127311	KKEJLEBUYISRRH-HXUWFJFHSA-N	408.454	3.261	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(OC)cc2)cc1	17146503	MDVRRCABXVFVOC-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1	17992059	BEGVJPNETZYDGL-FQEVSTJZSA-N	410.470	3.341	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20057756	BMBDYVMZOZAUHG-HXUWFJFHSA-N	412.461	3.364	30	40	HGEB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2	22785924	OYORAXCOEWWKBH-WBQKWJQZSA-N	413.606	3.426	30	40	HGEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccn2)CC1	24573653	WIXHISICSWPFIY-INIZCTEOSA-N	409.559	3.433	30	40	HGEB	
N#Cc1c(SCC(=O)NCc2ccccc2Cl)sc2c(O)cc(=O)[nH]c12	4945425	UVXXZISJYGEVEQ-UHFFFAOYSA-N	405.888	3.229	30	40	HGEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OCC)c1O	5006903	NDQFMMLREVJALL-SFQUDFHCSA-N	416.499	3.178	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(O)cc2)cc1	6786603	RFWYCOJIWPBLOG-AZUAARDMSA-N	409.438	3.158	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCO)cc1	18043475	MGJLKGHTFNSXNB-QGZVFWFLSA-N	416.271	3.328	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1OCC	100302849	VSXSWWHUESONNS-HLDFDWGISA-N	424.884	3.138	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1	102804975	JKPCHPGSKWRCLS-NHFXJNLRSA-N	402.454	3.099	30	40	HGEB	
C/N=C1\S/C(=C\c2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)C(=O)N1C	107806535	DCCUXTSCVRSDTM-HFCQHAABSA-N	402.428	3.097	30	40	HGEB	
N#C[C@@]1(N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218236517	VBBHDRAUXTYMDC-JYJNAYRXSA-N	411.708	3.263	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc(OCC)c2O)S1	409076257	ACFSMYADMLMVJT-KAMYIIQDSA-N	405.472	3.139	30	40	HGEB	
CC(=O)Oc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409303378	IPTFWSAWHQNKOJ-UHFFFAOYSA-N	400.232	3.275	30	40	HGEB	
CCN(CC)CC(C)(C)CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585294699	UFDFCWKDDNWEOM-NRFANRHFSA-N	407.566	3.992	30	40	HGEB	
COc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1	3592415	BELQLLGWKGYEHY-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(O)c(OC)c2)cc1	9087331	WXVOWLFHLDTAFR-OYHNWAKOSA-N	418.453	3.417	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1	17196387	XYHXJTSZPXBVFO-OAQYLSRUSA-N	424.497	3.239	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)c1	19973846	TVNHSZHOSLTFPX-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
CC1(C)Cc2cccc(OCC(=O)NCC3CCN(c4ncccc4C#N)CC3)c2O1	70929358	OLKBQRQCOLSDJN-UHFFFAOYSA-N	420.513	3.078	30	40	HGEB	
CC(C)(C)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)cc1	408720652	BFILIMJTKBKQOL-FMCGGJTJSA-N	405.437	3.483	30	40	HGEB	
CCc1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(Cc3ccco3)c2=O)cc1	3348760	VPXAXIQQWNJUQW-NXLXSZEBSA-N	420.534	3.232	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)o1	6160940	LFFUSSRDWUKBPT-MVQGBCMBSA-N	424.497	3.285	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc(Br)c1O	9194262	UXMGCSHRUMMJGB-XBCPNKJWSA-N	419.275	3.085	30	40	HGEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1	13116542	LMLAXPPOLPNFGW-GOTYSUTNSA-N	415.490	3.492	30	40	HGEB	
COc1ccc(-c2nnc(SCc3cn4ccccc4c3C#N)n2N)cc1OC	14780553	CXHVEBOKYOFFCM-UHFFFAOYSA-N	406.471	3.093	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2c2nnc(C)s2)cc1	16749714	YFCAYQWAJBYKTI-KRWDZBQOSA-N	422.466	3.423	30	40	HGEB	
COC(=O)C(C(=O)CSc1ccc2c(c1)OCCCO2)=C1Nc2ccccc2N1	25510665	AOUHTRJKEGDJII-UHFFFAOYSA-N	412.467	3.431	30	40	HGEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21	32100257	NHILRPWJQMIDGY-XMMPIXPASA-N	412.449	3.447	30	40	HGEB	
COc1cc(/N=C2\N=C(O)S\C2=C\c2cccc(OCC(N)=O)c2)cc(OC)c1	95478110	XIGXEUXWMVNOLG-REZTVBANSA-N	413.455	3.300	30	40	HGEB	
NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	100426043	MFNWIPABVHIGDT-LYBHJNIJSA-N	400.398	3.349	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314562	OUBLMEJXIMNZJH-JROKQLJMSA-N	404.488	3.049	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1Cl	102879947	PXDUVJPJNYNFSP-GHNGSUTGSA-N	418.877	3.315	30	40	HGEB	
Cc1c(-c2ccc(NN=C3C(=O)CCCC3=O)cc2)c(=O)n(-c2ccccc2)n1C	109715427	OPALJQYKUDHUOF-UHFFFAOYSA-N	402.454	3.241	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2C)cc1	1004081	PGKOTYGRNXYKKR-UHFFFAOYSA-N	400.500	3.375	30	40	HGEB	
COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1	3549221	IRSRGULRZXHCQC-VDZCTEQFSA-N	420.417	3.280	30	40	HGEB	
COC(=O)c1cc(OC)c(OC)cc1NC(=O)CSc1nc(C)cc(C)c1C#N	12249704	JNNNHEGNUDAXHL-UHFFFAOYSA-N	415.471	3.105	30	40	HGEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	13112282	RSDBFPVTBGBKRH-KRWDZBQOSA-N	424.460	3.381	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1cccs1	13719868	XVUGKBDVJIWGNL-SFHVURJKSA-N	418.490	3.426	30	40	HGEB	
N#Cc1ccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35310782	WHAKUBHNKDZIIL-UHFFFAOYSA-N	414.425	3.331	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/C(=N)N(c3ccccc3)N=C2C)cc1	100846314	GMIIJNQCFKZBOU-DJFICNOQSA-N	412.519	3.358	30	40	HGEB	
COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1O	101140840	LCQDRCVKEYAWTC-UHFFFAOYSA-N	403.438	3.461	30	40	HGEB	biogenic
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl	101152712	NTJMLOVAUAWNQE-WBILKINKSA-N	413.301	3.000	30	40	HGEB	
COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101313445	NKXPPEADFFCRSU-JDGZLABWSA-N	422.572	3.267	30	40	HGEB	
COc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)c(OC)c1	5163932	JCDBGFHNKJGHLI-WOJGMQOQSA-N	413.293	3.169	30	40	HGEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1	14240526	BFOJGIVBJDIUJI-AWEZNQCLSA-N	408.483	3.411	30	40	HGEB	
COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4	15961576	QZAYYUPNHSESJP-MSVBSMQLSA-N	401.488	3.053	30	40	HGEB	
NC(=S)/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccccc1Cl	17211963	XOPCLDNNUHWGRY-LUILSVGHSA-N	407.282	3.409	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20228383	GSLORYUWICBZOD-LJQANCHMSA-N	412.511	3.453	30	40	HGEB	
N#Cc1c(SCC(=O)NC[C@@H]2CCCO2)nc(N2CCCCC2)c2c1CCCC2	20573648	KEAXGPPTWPWPJZ-INIZCTEOSA-N	414.575	3.210	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1	169314090	SSOHBSMLZMYBDC-DZEYFGKKSA-N	416.433	3.120	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(Br)c3)C2=O)c1	408536113	PTYVZVGNUBBBND-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	408807312	GZWOBFNJRGSQQY-SDNWHVSQSA-N	410.813	3.027	30	40	HGEB	
C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4ccc(F)cc4F)ccc3C(=O)N(C)[C@@H]2C1	514288928	DHYNPNRBIXMTIU-QUCCMNQESA-N	413.424	3.045	30	40	HGEB	biogenic,in-vitro
Cc1csc(N2CCC(OCC#CCN3CCN(c4ccccc4)CC3)CC2)n1	1889139233	KLGSFDAWAMPKMF-UHFFFAOYSA-N	410.587	3.263	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Cl)c2)cc1F	9969641	LMIOIKOBEBXCMH-SFHVURJKSA-N	419.836	3.448	30	40	HGEB	
N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21	16034347	UUQAVRCMDBGQNW-GUDVDZBRSA-N	419.282	3.461	30	40	HGEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)cc1	23118465	CHAULSWHNLGPQA-UHFFFAOYSA-N	424.457	3.138	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)c1ccccc1	32634179	XVJNXAHVXDOJES-SJTPKYKMSA-N	406.916	3.255	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cnc(Cl)c(Cl)c1	34863298	WBDYDBNMHVMQHD-UHFFFAOYSA-N	413.286	3.111	30	40	HGEB	
CCOC(=O)c1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1	408528101	AUHVAXHUMHHIRN-MRXNPFEDSA-N	413.817	3.118	30	40	HGEB	
CCCCNC(=O)c1csc(Nc2cc(C)nc([C@H]3CCCN(CC#N)C3)n2)n1	585293602	JPJKRJFBGHPQNB-HNNXBMFYSA-N	413.551	3.218	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1	9612402	JXEWMFGITDGJEH-UHFFFAOYSA-N	422.441	3.299	30	40	HGEB	
N#Cc1c(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2	10186978	ZACVGIBKMYYXTO-CQSZACIVSA-N	421.569	3.352	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	18033097	FSKIZURPFCMVCJ-NRFANRHFSA-N	424.497	3.319	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@H]3CCCC[C@H]3C)[nH]c(=O)c2C#N)cc1	31610488	NPIITVZMDRTEIO-DYVFJYSZSA-N	412.515	3.104	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301255	NINCPPZJUMRLQS-OOADYSHXSA-N	423.604	3.180	30	40	HGEB	
COc1ccc(Cl)cc1/N=C\[C@@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408764643	JRYHXPOIBKMKPX-YYLUKMIBSA-N	401.875	3.423	30	40	HGEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	4693960	ATTOOZZESRZLON-RCCKNPSSSA-N	410.482	3.206	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(OC)c1	4717932	ACYJYGQSIPADMS-CKJXQJPGSA-N	409.438	3.082	30	40	HGEB	
Cc1cccc(C)c1NC(=O)CO/N=C(/N)[C@H]1CCCCN1C(=O)OC(C)(C)C	40158257	KWXJWUGVCWECJN-MRXNPFEDSA-N	404.511	3.320	30	40	HGEB	
C#CCNC(=O)[C@@H]1Cc2cn(Cc3ccccn3)c3cccc(c23)[C@H](CC(C)C)N1	49171684	QVTWIXMTRWIRAU-VXKWHMMOSA-N	400.526	3.436	30	40	HGEB	biogenic,in-vitro
CC1(C)CC(=O)C(=CNCCCCCCNC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1	100551892	GTODKOIZVJRUJV-UHFFFAOYSA-N	416.562	3.410	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	225920447	KNBGSICVMXMFNA-LJQANCHMSA-N	411.527	3.409	30	40	HGEB	
COc1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1O	6432235	UMFCKZHLKJQTIM-VZUCSPMQSA-N	401.484	3.472	30	40	HGEB	
N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(NC(N)=O)cc3)s2)cc1	6937825	KYEWWGLUIYQQRR-UHFFFAOYSA-N	410.484	3.445	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)C2CCCCC2)cc1	7079363	RTADWUCTHFSPLH-UHFFFAOYSA-N	421.588	3.443	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccnn1Cc1ccc(Cl)cc1	12881975	FEGUXZUCEGMREG-UHFFFAOYSA-N	409.877	3.333	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCCCCCC)c1	12910712	PAHLTOHIIVWYKB-UHFFFAOYSA-N	403.342	3.224	30	40	HGEB	
CCOC(=O)CC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N	13285039	ZTTUNMPYKUNZLA-UHFFFAOYSA-N	400.456	3.252	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccncc1	13691940	WYVRURKVNDGMJY-FQEVSTJZSA-N	404.470	3.093	30	40	HGEB	
COc1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1	20151360	NSJLTYJXGNOYQM-UHFFFAOYSA-N	410.499	3.122	30	40	HGEB	
CCOC(=O)c1ccc(C#N)c(SCC(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)n1	40040125	CKOLHMXMSZCLLK-UHFFFAOYSA-N	414.443	3.386	30	40	HGEB	
Cc1ccccc1/C=N/O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	40159334	ITROTDUJZQXSNT-HINJULBWSA-N	415.515	3.157	30	40	HGEB	
N/C(=N/OCC(=O)Nc1ccc(F)c(Cl)c1)c1ccnc(N2CCCCC2)c1	48373877	MFQDHVAXMKHQCF-UHFFFAOYSA-N	405.861	3.140	30	40	HGEB	
C=CCNc1nnc(S[C@H]2CC(=O)N(c3ccc(OCCC)cc3)C2=O)s1	101666746	GBNYOTNRIXRCQA-AWEZNQCLSA-N	404.517	3.349	30	40	HGEB	
COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218177927	VKHBTSCVOHSGNW-CEXWTWQISA-N	405.859	3.165	30	40	HGEB	
Cc1cccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408528353	AZNFDWFOFPLOJQ-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
O=C1CSC(=S)N1/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	409344289	IIJNSZKSOQKCCZ-IUXPMGMMSA-N	418.412	3.490	30	40	HGEB	
C[N+](C)(CC#CCOC(c1ccccc1)c1ccccc1)CCCS(=O)(=O)O	2309821	TUZAMMGJSZKERE-UHFFFAOYSA-O	402.536	3.150	30	40	HGEB	
C=CCNC(=O)COC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1	2633551	WGMCKKICQHPXGW-UHFFFAOYSA-N	407.422	3.139	30	40	HGEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)cc1	5268422	GTPJUETVARXNCR-VFNWGFHPSA-N	416.437	3.186	30	40	HGEB	
COc1ccc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)cc1NC(C)=O	11615624	NJQPTVHEQKETJY-UHFFFAOYSA-N	405.501	3.266	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O	12468366	QNROXIXOILQMGQ-YHYXMXQVSA-N	419.627	3.320	30	40	HGEB	
Cc1cccc(C)c1/N=C1\NN=C(c2ccc3c(c2)CCN3S(C)(=O)=O)CS1	12632312	ZVDROFICVIZBTP-UHFFFAOYSA-N	414.556	3.354	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCNC(=O)CCC(=O)c2ccccc2)c1C	16695667	ZVEMBXWJWAGDGE-UHFFFAOYSA-N	424.497	3.186	30	40	HGEB	
N#Cc1cc(Br)ccc1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1	95398712	LEGNXKBFXUYFHI-UHFFFAOYSA-N	414.259	3.012	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102868363	PPARZWJJTZCXKU-FPUHYBSFSA-N	408.410	3.196	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)C(=O)[C@@H](C#N)C(=O)N2c1ccc(C)cc1	103622063	IMMSKUJOKCQJQI-GOSISDBHSA-N	411.483	3.026	30	40	HGEB	
CCOC1(OCC)[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)[C@H]1C(=O)C=CC(=O)[C@H]12	4113959	RFSQLNWNPPSREQ-IOQCUFBNSA-N	400.085	3.368	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2/C(=N)N(c3ccccc3)N=C2C)c1	100682151	KXGBIURSCOQIKG-DJFICNOQSA-N	412.519	3.358	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c([nH]n(-c3ccccc3)c1=O)N2	102046443	SDQFXHQCWWIPBX-GOSISDBHSA-N	418.409	3.344	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@H](C)c2cc(OC)ccc2OC)cc1)S(C)(=O)=O	260769705	QQJJAZVHISECEO-OAHLLOKOSA-N	418.515	3.147	30	40	HGEB	
COc1ccc(Cl)cc1/N=C\[C@H]1C(=O)NC(=S)N(c2ccc(C)cc2)C1=O	408764641	JRYHXPOIBKMKPX-LKEIMFIWSA-N	401.875	3.423	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3ccnc4ccccc34)CC2)CC1	1889139469	HOWSHLXCCMORLL-UHFFFAOYSA-N	406.574	3.250	30	40	HGEB	
COc1ccc(/C=N/OC(=O)c2ccc(Cl)cc2)cc1Cn1cnc([N+](=O)[O-])n1	1064856	NJJFNXIXTARTBP-ZVBGSRNCSA-N	415.793	3.088	30	40	HGEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OCC	3582214	YWUPISGXLYJPJE-LXXRFIIISA-N	423.259	3.475	30	40	HGEB	
Cc1cc(C)c(C#N)c(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1	5641977	SOGXQHWLJFYMJY-INIZCTEOSA-N	421.526	3.487	30	40	HGEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)CC(=O)Nc1ccc(OC(F)(F)F)cc1	14515581	PGFDAEDGDIDLCA-CYBMUJFWSA-N	421.375	3.321	30	40	HGEB	
COc1ccc(/C=C/C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c(OC)c1	16152142	LKJSFEIVEPQJIG-ISPXXFMDSA-N	409.461	3.265	30	40	HGEB	
CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl	226058728	TYCSZCMMLRYLRP-UHFFFAOYSA-N	412.298	3.319	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cccc(C(F)(F)F)c3)C2=O)c1	408537708	WSCQFTGYBOECRC-OAHLLOKOSA-N	405.332	3.316	30	40	HGEB	
COc1ccc(/C=N/n2cn[nH]c2=S)cc1Cn1nc(C)c(Br)c1C	2793188	JFZPNPSKXICEED-FBCYGCLPSA-N	421.324	3.456	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)s1	4312426	DDPZDPCSJLQDQT-QGZVFWFLSA-N	417.506	3.429	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	6411923	ZMHGXMOWYLUALS-ZUOKHONESA-N	411.429	3.374	30	40	HGEB	
N#Cc1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	14019149	IJHPRMFDGFWFCP-HNNXBMFYSA-N	403.891	3.251	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccncc1	20150179	SSQNAQXEDLDPTD-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
N#Cc1ccc(CSc2nnc(NC(=O)Cn3nnc4ccccc43)s2)cc1	24092583	FGTBOMSNHSTNKU-UHFFFAOYSA-N	407.484	3.085	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	100937981	NAQBCRAHCFNUMH-BCJLPTRNSA-N	407.344	3.251	30	40	HGEB	
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)NC(C)C	222900853	CUAAYCJTJRGNHS-UHFFFAOYSA-N	413.499	3.189	30	40	HGEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1I	409242984	XGHKDCDDVRRCGJ-JLHYYAGUSA-N	412.227	3.159	30	40	HGEB	
CCOC(=O)c1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1	3252148	VAIDZXPTBWZWAF-UHFFFAOYSA-N	422.824	3.476	30	40	HGEB	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)CC[C@@]21C	4887095	LKOGXABWPMYTKE-WBZLUPOGSA-N	406.494	3.474	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	5370323	MCEMUTMMEUGTIR-ZJVHTTKQSA-N	407.344	3.251	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	6659415	ZUXJUTYZEGQEER-HFJCDAHVSA-N	406.573	3.254	30	40	HGEB	
Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1	15016566	JTTZIEZGLZVQHS-CAOOACKPSA-N	400.376	3.320	30	40	HGEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccccc1C#N	22458082	DCEQDGHDWGOFAD-UHFFFAOYSA-N	411.405	3.015	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1	33936435	OQOZRMVFEHAYCX-LWLIDHTLSA-N	415.461	3.392	30	40	HGEB	
Cc1cccc(C)c1N1/C(=N\C(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101309873	OEKLWDHOWOPVBZ-IPCNLGOESA-N	414.552	3.148	30	40	HGEB	
Cc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101312092	XPCGRRAERKIAOX-YTCPRFGJSA-N	414.552	3.229	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Cl	409084645	XTBHZMZZVSIQAM-PTNGSMBKSA-N	419.886	3.310	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=O)N(C)C(=O)N(CCC)C2=O)cc1Br	575443004	LMGJYSSBSHEVTG-RAXLEYEMSA-N	407.264	3.228	30	40	HGEB	
N#Cc1nc2c(-c3nc4ccccc4s3)c(N)n(C[C@H]3CCCO3)c2nc1C#N	1747948	JZRBSVNKOPQMEY-LLVKDONJSA-N	401.455	3.213	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1	5576874	WDQTYNPGBMZAGY-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	6160685	VDTFMOICOZBPAL-JBCNATCCSA-N	406.482	3.235	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccccc1	32777013	IZWAJAULLGCABV-SFHVURJKSA-N	413.591	3.462	30	40	HGEB	
COc1ccc(C)cc1NC(=O)CO/N=C(\N)c1ccccc1CN1CCCCC1	58107502	QESVVLKQRILESX-UHFFFAOYSA-N	410.518	3.265	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310888	VQZYGBVZSORACW-OOADYSHXSA-N	420.943	3.184	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1Cl	408857633	VMHBSICJSDRIDC-CPLCJUBRSA-N	403.287	3.467	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1	1889115697	LFXRMPKVWOIDFO-UHFFFAOYSA-N	424.511	3.115	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1	4333754	LXKGZPQIRBOLRH-HXUWFJFHSA-N	401.422	3.264	30	40	HGEB	
CCc1ccccc1N1C[C@H](C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5037562	MOMDVBYWCJFNFE-CRAIPNDOSA-N	405.454	3.044	30	40	HGEB	
COc1cc([C@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC	8768883	JFKOSSLZVNLEAR-VZVVXEKASA-N	422.441	3.221	30	40	HGEB	
CCN(CC)c1nc(N/N=C/c2ccncc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1	14920291	NFRJHXWONKXUGU-FYJGNVAPSA-N	407.438	3.211	30	40	HGEB	
COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccc(C#N)cc1	24830920	GDKYRSUTWYNHAW-HXUWFJFHSA-N	421.478	3.212	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1)c1ccccc1	32639114	DJOYZFIIMCAAMT-WYTBLWCZSA-N	424.906	3.394	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1	102564519	QTQQLLWHIICSKT-YDJIHCHBSA-N	410.470	3.185	30	40	HGEB	
COc1ccc(N2CCN(/C(=N\S(=O)(=O)c3ccc(C)cc3)SC)CC2)cc1	105033453	YPJMWWGOYKODEO-QZQOTICOSA-N	419.572	3.234	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(OC)c2)C1=O	113834392	UGKSOOOAYGQNFK-PDGQHHTCSA-N	406.438	3.230	30	40	HGEB	
COc1cc(OC)c(/N=C2\C(=O)N(CN3CCOCC3)c3ccccc32)cc1Cl	226758551	DAUJVGDCPFMQET-ATJXCDBQSA-N	415.877	3.114	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OCC	409208693	CCRLCBAWQHOWTD-ATVHPVEESA-N	404.488	3.213	30	40	HGEB	
CC(=O)N[C@]1(C(F)(F)F)C(=O)N(CCc2ccccc2)C2=C1C(=O)CC(C)(C)C2	5267195	FYKGPGQUXNYYHU-FQEVSTJZSA-N	408.420	3.152	30	40	HGEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1	6671576	PFCTVAIJFGUTSE-INIZCTEOSA-N	403.891	3.465	30	40	HGEB	
Cc1ccc(-c2nnn(CC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccco3)n2)cc1	7579846	PIKDXPIYQUSNCW-UHFFFAOYSA-N	415.457	3.219	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1	12892705	RCYWDQQFIKJOTR-OAQYLSRUSA-N	407.466	3.449	30	40	HGEB	biogenic
C=CCn1c(S[C@@H](C(=O)NC(=O)NCC)c2ccccc2)nnc1-c1ccncc1	14076078	FHARCQBNVYBOGU-QGZVFWFLSA-N	422.514	3.205	30	40	HGEB	
CCc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20130250	GVFRUMRIYNRHFV-NRFANRHFSA-N	424.497	3.143	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	101313760	NSCYQMJMULWTQX-SPVSLQEXSA-N	424.906	3.394	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)c1	106361246	HUIYRGNJSHCJQD-BTMUWNSPSA-N	416.433	3.264	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)F)C2)cc1	408563553	NQDLNIMINKBWGK-IBGZPJMESA-N	403.360	3.133	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O	409145691	RMMCJAAMWIYPJW-SFQUDFHCSA-N	411.845	3.436	30	40	HGEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409162471	VNNKTCZWRRHURU-FLYFUSMQSA-N	401.260	3.155	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2sccc2C#N)ccc1OC(F)F	3309563	KNCYWKWRVGOVDR-HWKANZROSA-N	408.382	3.425	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cc(Cl)ccc2C)n(C)c1=O	4249472	YUSDFMNAQGIAGY-CYBMUJFWSA-N	413.909	3.222	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1	17179834	PKVRQTLQTDTSHM-OAQYLSRUSA-N	424.472	3.045	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cc1	24606210	QWAWMIALBNVQLI-UHFFFAOYSA-N	406.529	3.352	30	40	HGEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)c1cc(C)c(C)c(S(=O)(=O)NC)c1	58055735	DSWUQXIZXPISQF-UHFFFAOYSA-N	402.516	3.049	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102509104	SGOOHTCWUHRINS-NHFXJNLRSA-N	423.469	3.277	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O	409306974	QPHFLECDAWATIB-UHFFFAOYSA-N	417.219	3.217	30	40	HGEB	
C=C1CCN(C(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccc(F)cc2)CC1	595459813	CLVFDPZNSLQWGN-OAQYLSRUSA-N	414.502	3.120	30	40	HGEB	
C[C@H]1CC(C)(C)C[C@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O	2663184	OMZVQJSWUUBMQU-YUNKPMOVSA-N	402.882	3.287	30	40	HGEB	
N/C(=N\N=C\c1ccco1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	4017528	MIHTUHFTLRMGTO-NXSNIQIJSA-N	411.270	3.300	30	40	HGEB	
Cn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCCC3	4469162	BVOYRJQVGUFDOX-UHFFFAOYSA-N	416.572	3.309	30	40	HGEB	
COc1ccc2c(CCN/C(=N\C(=O)C(C)C)Nc3nc(C)cc(C)n3)c[nH]c2c1	5274251	KRDZOVGJNUNSJM-UHFFFAOYSA-N	408.506	3.366	30	40	HGEB	
N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(Cc2ccccc2)c1=O	5752806	WDKVEQZQFVSYTB-UHFFFAOYSA-N	409.239	3.467	30	40	HGEB	
CCCCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(OCC)cc1)C1=C(CCCC1=O)N2	6938074	GISKRHZXHMESFV-SFHVURJKSA-N	409.486	3.300	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)c2ccc(Br)s2)cc1	7564533	YBASCWIVJZELAQ-UHFFFAOYSA-N	407.245	3.402	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	11907350	KCXSPPRGQFLJFE-LMKXMRAZSA-N	420.478	3.353	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1)Cc1cccs1	19540431	RQWPZUZSJLDFOZ-UHFFFAOYSA-N	421.588	3.405	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)c1	32506881	DFXHQJYHIQNPIN-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
COc1ccccc1C(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311929	QKUOOXPFJXHKBE-UHFFFAOYSA-N	404.426	3.076	30	40	HGEB	
COc1cc([C@H](NC(=O)COc2ccccc2C#N)C(F)(F)F)cc(OC)c1OC	95466239	GPBGIEKTUJROAF-IBGZPJMESA-N	424.375	3.383	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)s1	225524457	PMJOYBZFUZEAQW-UHFFFAOYSA-N	405.910	3.057	30	40	HGEB	
CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	409294819	CAXBWANRMZDVMN-UHFFFAOYSA-N	400.232	3.275	30	40	HGEB	
COc1ccc(CN2CC3(CCN(C(=O)Cc4ccc(C#N)cc4)CC3)CC2=O)cc1	1565554614	VWBXXQYHNVLSEZ-UHFFFAOYSA-N	417.509	3.151	30	40	HGEB	
COc1cc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc(OC)c1OC	4554541	DGWZESWSAGPVST-UHFFFAOYSA-N	405.501	3.389	30	40	HGEB	
CCNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O	4699872	ASJVCLYSNPXCPB-YQMDHOPXSA-N	415.490	3.492	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635296	ZIGAWRSTZJBBLP-MHXCMXBESA-N	404.916	3.271	30	40	HGEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)N2CCCC2)c1	32975586	SHPKVDOPRLANKG-UHFFFAOYSA-N	400.500	3.313	30	40	HGEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O	408801620	UZKCCWMLWWRCDV-CPNJWEJPSA-N	406.438	3.489	30	40	HGEB	
Cc1cccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)c1	8654710	NXJDSTXYPMCDQZ-UHFFFAOYSA-N	406.442	3.395	30	40	HGEB	
O=C(C[C@H]1S/C(=N/N=C\C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	9971537	LKALPKNKLUZEGO-YNYKENFLSA-N	423.454	3.210	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1	13004460	IFQYRIOMULLMDF-FQEVSTJZSA-N	410.470	3.485	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=S)N(CCCN3CCOCC3)C2=O)cc1	19891138	UTKDZFMFYHNGMT-SDXDJHTJSA-N	404.557	3.175	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505034	SGWBQEXLOCQJNE-LMKXMRAZSA-N	420.478	3.353	30	40	HGEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1OC	40139497	MOVDPFLDELLZBD-YCRREMRBSA-N	404.260	3.479	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)ccc1O	44919438	BJCBZAFVHCAJBI-HXUWFJFHSA-N	401.426	3.397	30	40	HGEB	
N/C(=N/OCC(=O)N[C@H]1CCCc2ccccc21)c1cc(Br)cs1	55047339	RLEMIHAPWHHYAZ-AWEZNQCLSA-N	408.321	3.341	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101303448	LOLUARRKUCXPIV-IUTYPILCSA-N	400.953	3.296	30	40	HGEB	
Cc1nnc(N/N=C\c2cc(Cl)ccc2OCc2c(F)cccc2Cl)n1N	408973784	BPWROFDALVTCEX-UYOCIXKTSA-N	409.252	3.771	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(OC)c1O	409021941	ASZFXOHTAXTFDA-CXUHLZMHSA-N	412.442	3.100	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)cc(OC)c1O	409220484	ALWYGFQMXHEXCS-FOWTUZBSSA-N	422.437	3.194	30	40	HGEB	
Cc1c(C(=O)N2CCC[C@H](COc3cc(C#N)ccn3)C2)cnn1-c1ccccc1	1775970342	COYMBKUDFKEXBC-IBGZPJMESA-N	401.470	3.379	30	40	HGEB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCCC3)n2N)cc1	5362721	JLSOONUEPHPIRR-UHFFFAOYSA-N	412.563	3.391	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(O)c(OC)c2)cc1	9087332	WXVOWLFHLDTAFR-IVZQSRNASA-N	418.453	3.417	30	40	HGEB	
CCCCCN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	10339239	SVUALYDFHCAIGK-DEOSSOPVSA-N	424.497	3.232	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1	25148624	BIAMFFWBSSSAJM-MRXNPFEDSA-N	417.918	3.445	30	40	HGEB	
C=CCN(CC(=O)N1c2ccccc2CC[C@@H]1C)S(=O)(=O)c1ccc(OC)cc1	25811607	PGGCINJBBMIIAO-KRWDZBQOSA-N	414.527	3.240	30	40	HGEB	
C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2[C@@H](C3=O)c3cc(OC)c(OC)cc3O[C@H]2O)O1	31163276	OFLJOIFZMITSOL-RPSDVRCRSA-N	410.422	3.022	30	40	HGEB	biogenic,in-vitro
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(OC)c(O)c(OC)c2)C1=O	78800630	SWPSUWLKKMECHS-SFQUDFHCSA-N	411.410	3.236	30	40	HGEB	
COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC	85409072	MEMNMONOUGOLRL-KRWDZBQOSA-N	420.425	3.135	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242495783	GQGDSDUAAHEZHO-ZHALLVOQSA-N	407.850	3.492	30	40	HGEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3cccc(C)c3)c(=O)c2C#N)cc1OC	409202951	VOOLOHJEIWRQCO-CLFYSBASSA-N	417.421	3.298	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1ccc2c(c1)OCO2	409357147	JHULVPMBOUUNRH-UHFFFAOYSA-N	415.405	3.292	30	40	HGEB	
Cc1ncc(CO)c(/C=N/Nc2c(Cl)c(Cl)nc(C(=O)O)c2Cl)c1O	6686427	XMXUANXEWGDGKV-QBROUFQSSA-N	405.625	3.087	30	40	HGEB	
CCOC(=O)C1CCN(C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)CC1	7598572	IZEQJINFFGZNQY-UHFFFAOYSA-N	420.465	3.184	30	40	HGEB	
CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)CC1=O	10462098	VVVPZGDXCSCCDB-SFHVURJKSA-N	404.470	3.398	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccnc1	13720346	DWZRFANWJYPTPR-FQEVSTJZSA-N	404.470	3.093	30	40	HGEB	
CCn1cc(/C=C2\Oc3c(ccc(OCC(N)=O)c3C)C2=O)c2cc(OC)ccc21	28182756	FQHNFJRTNHOPCI-UKWGHVSLSA-N	406.438	3.459	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33936353	YGGBAFNELBVTAM-XNAIMREJSA-N	401.434	3.002	30	40	HGEB	
C=CCN(Cc1ccc(OC)cc1)C(=O)Cc1c(C)nc2nc(SC)nn2c1C	55891517	CWVQNGJOVMKYFQ-UHFFFAOYSA-N	411.531	3.229	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(c2ccccc2)CC1	82051588	HZXWBBKUNZOOBZ-JWGCJKGUSA-N	410.558	3.336	30	40	HGEB	biogenic
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccccc1F	102740526	FQDMWIVZOCZAGB-LFVOPCPISA-N	406.417	3.183	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccccc2Cl)cc1)S(C)(=O)=O	223923408	PMJMSOONULCXAA-UHFFFAOYSA-N	408.907	3.101	30	40	HGEB	
Cc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)F)C2)cc1	408563554	NQDLNIMINKBWGK-LJQANCHMSA-N	403.360	3.133	30	40	HGEB	
CC[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409363914	UWEJDGSELJJRBH-LBPRGKRZSA-N	412.402	3.078	30	40	HGEB	
CCc1ccc(NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)cc1	409369893	HETJNKXASSIDIN-UHFFFAOYSA-N	418.291	3.138	30	40	HGEB	
CN(C)C[C@@H]1CCC2=C(C1=O)C(c1ccccc1)C1=C(CC[C@@H](CN(C)C)C1=O)O2	1588698	UHGWCFNLGNUBPD-ROUUACIJSA-N	408.542	3.390	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cccc(O)c1	9361379	ZJVDDTHGCZQGKQ-SZNDQCEHSA-N	423.465	3.330	30	40	HGEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N2CCN(c3ccccn3)CC2)n1	10399662	VFNFIZCWUKLHBW-UHFFFAOYSA-N	421.448	3.116	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c1	20229970	IRIZLRHSBXIREG-IBGZPJMESA-N	414.889	3.489	30	40	HGEB	
CCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2cccc(C#N)c2)CC1	34803669	NJFRFBVNAOLBSM-UHFFFAOYSA-N	404.923	3.154	30	40	HGEB	
Cc1cc(C)nc(SCC(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)n1	36229580	NHOMDNHAGNPRNU-UHFFFAOYSA-N	418.906	3.329	30	40	HGEB	
COc1ccc(/C=N\OCC(=O)N2C[C@H](C)O[C@H](C)C2)cc1OCc1ccccc1	97664733	GZRJFEAKIDFXOE-AQKUVPCKSA-N	412.486	3.261	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc(Br)c1O	100175819	UXMGCSHRUMMJGB-IQVBRWSCSA-N	419.275	3.085	30	40	HGEB	
C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc2c(cc1Br)OCO2	2478367	HQNQUETUMBNXSS-MRXNPFEDSA-N	423.263	3.267	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@@H]1COc2ccccc2O1	3490986	OJHRCJKLPJCTQZ-HNNXBMFYSA-N	413.459	3.004	30	40	HGEB	
C=CCNC(=O)NC(=O)COC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12	3514685	QJPWQBWHNNDRIS-UHFFFAOYSA-N	403.438	3.379	30	40	HGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	5488903	JWTGLJJBHMLMQM-KECLDWJTSA-N	402.497	3.100	30	40	HGEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	20154636	NXYZVWAPGPEXGW-NWDGAFQWSA-N	414.439	3.375	30	40	HGEB	
N#C[C@H]1C(=O)N=C(Nc2ccc(Cl)cc2)NC12CCN(Cc1ccccc1)CC2	20673376	XEBXIOUBMFXVSH-IBGZPJMESA-N	407.905	3.412	30	40	HGEB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)c(O)c1	20866055	YGFLTDKGAZEJSO-UHFFFAOYSA-N	400.456	3.398	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1	36025379	DSUPBOWGYAQECD-OIBXWCBGSA-N	416.481	3.284	30	40	HGEB	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(I)cc1	1049965	ZEFZBAJNGHEEET-HNNXBMFYSA-N	419.218	3.499	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1	4454133	JHGUVNYGDVKRSI-WILYLXEWSA-N	415.461	3.390	30	40	HGEB	
Oc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4477998	AVSIZFHLTGJXAA-HZHRSRAPSA-N	403.490	3.377	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	13003172	NPXMDFOWJDGDQK-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
C=CCc1ccccc1OC(=O)CSc1nc(-c2ccco2)nc2cc(=O)[nH]n12	21885456	SEDOEJYTEFGIMI-UHFFFAOYSA-N	408.439	3.104	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc1OC	24045383	HSEIGXDUVXOVAC-FUTAKVPZSA-N	421.243	3.251	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	32504571	QGFZJVLQHBYHHW-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639124	RAALAXABLWHJJV-VTNSMKTPSA-N	404.916	3.271	30	40	HGEB	
CCOC(=O)[C@H]1CCCN(CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)C1	34890437	DHBFYWMOMOKCJU-CABCVRRESA-N	403.548	3.348	30	40	HGEB	
C#CCN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1	58007818	YKAIQOHSOGLJAQ-UHFFFAOYSA-N	412.442	3.495	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1	102526178	CFYUXLMRDACEDW-HVESIFNPSA-N	415.471	3.030	30	40	HGEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C\c2c3ccccc3nc3ccccc23)cc1	104225843	SDENZXNYRIYVJS-CFRMEGHHSA-N	403.467	3.310	30	40	HGEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118914526	GHPORMLBYXHFAV-YXSSCMPHSA-N	416.514	3.240	30	40	HGEB	
S=C(N/N=C\c1cc(Br)c(N2CCOCC2)o1)Nc1ccccc1	408844350	COGWEMNXQODUEB-WQRHYEAKSA-N	409.309	3.199	30	40	HGEB	
C=CCn1c(SCc2cccc(S(=O)(=O)N(C)C)c2)nc2ccccc2c1=O	2628922	HWOCOZMIOYWPDU-UHFFFAOYSA-N	415.540	3.125	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(CC)ccc34)cc2C1=O	5569585	HBJCSBSIIWNDDA-UHFFFAOYSA-N	417.417	3.494	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	6294698	OEPPGWXBVHIKDE-MRJHHRETSA-N	421.497	3.020	30	40	HGEB	
N#CCCN(Cc1ccco1)C(=O)CSc1ncnc2c1cnn2-c1ccccc1	9909223	DBYWMXSZYIMQQO-UHFFFAOYSA-N	418.482	3.443	30	40	HGEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)c(OC)c1OC	20026822	UKQHRFGSXNLRJZ-GOSISDBHSA-N	421.449	3.454	30	40	HGEB	
C/C(=N\Nc1nc(SCC(=O)c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)cc1	20608319	JKBUHEFQZHBNRE-SSDVNMTOSA-N	413.434	3.484	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@@H]2c1cccc([N+](=O)[O-])c1	36559241	OVANFQWUEOAFFC-OAHLLOKOSA-N	405.414	3.193	30	40	HGEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)CCN3C(C)=O)=C2	79190321	ODRSPMJSBZLZTL-UHFFFAOYSA-N	420.465	3.045	30	40	HGEB	biogenic
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314519	BFGVLEXRZHPPRL-BHQQRDBZSA-N	407.344	3.251	30	40	HGEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	902783	KFIGXEREEFGJSL-OAQYLSRUSA-N	411.454	3.240	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(F)cccc2F)c([N+](=O)[O-])c1	5163374	OLRAPYGXSOAURY-RGVLZGJSSA-N	412.418	3.350	30	40	HGEB	
Cc1nc(CN2CCN([C@@H](C)C(=O)Nc3ccc(C#N)c(Cl)c3)CC2)cs1	22934589	GQUJSAAEBSXARE-ZDUSSCGKSA-N	403.939	3.121	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@@H](c1ccccc1)c1cccs1	40115129	OXCSRAAVRMAEAA-IBGZPJMESA-N	403.467	3.125	30	40	HGEB	
Cc1nc(NC(=O)[C@@H](NC(=O)Cc2ccccc2)C(C)C)sc1SCC#N	44789868	OFMIXQRHEQPPRH-INIZCTEOSA-N	402.545	3.389	30	40	HGEB	
CCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)(C)C1=O	137945855	KINDGCLGBSBXOD-UHFFFAOYSA-N	418.442	3.411	30	40	HGEB	
O=C1[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	169306374	TTXFRXHXLOPRKT-GFFFBUMZSA-N	421.384	3.381	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@H](C)COc2ccccc2C)cc1)S(C)(=O)=O	218391377	UXDCWWCHYYXASK-QGZVFWFLSA-N	402.516	3.144	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1	409240826	IHSULMBARZNUQE-CPNJWEJPSA-N	422.462	3.382	30	40	HGEB	
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(Cl)(Cl)Cl)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	4028682	XJZDWBGISVLGDS-XUNJKSNWSA-N	407.677	3.312	30	40	HGEB	biogenic
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)c1ccccc1	4192896	OTHUZLVICFOTBO-HYLQGWQCSA-N	406.916	3.255	30	40	HGEB	
CC(C)=NOCC(=O)Nn1c(COc2c(C)cccc2C)nc2ccccc2c1=O	4863312	KLRURUYVABCVBW-UHFFFAOYSA-N	408.458	3.075	30	40	HGEB	
C[C@H]1CN(C(=O)c2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	13865731	PGQUQUOTHZHMPG-SXZOAGKDSA-N	403.529	3.202	30	40	HGEB	
CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccccc3)c(C#N)cc2c1	19519952	XHBJLYFYSWDNQK-UHFFFAOYSA-N	410.499	3.286	30	40	HGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)CSCc2cccnc2)nc1C	53796876	GJESWEXFUKEPAX-UHFFFAOYSA-N	418.573	3.452	30	40	HGEB	
CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(O)cc1	78547235	MRAVDCJHJDQQHJ-HXUWFJFHSA-N	411.454	3.406	30	40	HGEB	
NC(=O)c1cc(S(=O)(=O)/N=C(\O)C[C@@H](c2ccccc2)C(F)(F)F)ccc1F	79053107	LJWNBRPSJJLBHA-ZDUSSCGKSA-N	418.368	3.306	30	40	HGEB	
COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318741	LSVJOVRKUPKVMV-CQOSDQHZSA-N	422.572	3.267	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)s1	102876227	KTZQDSPGJPZZKY-HVESIFNPSA-N	417.506	3.272	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nc2sccc2c1=O	3291432	MZQPIERPSLCNSU-UHFFFAOYSA-N	415.496	3.161	30	40	HGEB	
COc1cnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)nc1	4785665	YRAOMTOMTPRPNO-CIAFOILYSA-N	411.487	3.103	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(OC)c2)c([N+](=O)[O-])c1	6432973	BFVCYKMAGFAFTM-XSFVSMFZSA-N	420.491	3.470	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1	8914762	GVNMFMLIUNIOCB-JBCNATCCSA-N	408.498	3.295	30	40	HGEB	
N#Cc1c(N)nc2c3c(sc(=N)c2c1N)NC(=O)C[C@H]3c1c(F)cccc1Cl	13122852	XNEBDRZGAHDDLV-LURJTMIESA-N	414.853	3.078	30	40	HGEB	aggregator
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccc(F)cc1	20309195	WWSHAYZVGFXWCD-GOSISDBHSA-N	418.852	3.325	30	40	HGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)ccc1O	102800315	VOUGOEHXSYVQBN-YDJIHCHBSA-N	411.454	3.167	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)s1	102862731	KVDAEOVETOMLBB-UYTDBDHRSA-N	419.934	3.397	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)ccc1O	102928964	OFGHSPHECQFOHL-UZRPUMSXSA-N	415.467	3.063	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409190551	ZHELHYDGGAOQCS-WOJGMQOQSA-N	423.425	3.433	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCC(C)C)C1=O	409213523	POGKDPDVOLOSJS-SXGWCWSVSA-N	406.891	3.161	30	40	HGEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1	4837416	KEGZIJAKWGIYNW-IBGZPJMESA-N	415.497	3.205	30	40	HGEB	
C=CCOc1ccccc1C(=O)N1CCN(CC(=O)Nc2c(C)cccc2C)CC1	12944094	ZFLWNNLWPQEFSI-UHFFFAOYSA-N	407.514	3.265	30	40	HGEB	
O=C(Cc1ccc2ccccc2c1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13096761	DGEBSSZNPUDCLT-UHFFFAOYSA-N	407.495	3.492	30	40	HGEB	
C/C(=N\N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O)c1cccs1	15239913	JDFDZBYXBGQZBC-SKYOBZTASA-N	416.484	3.078	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccccc2I)c1	33044023	OWRABQPXFLOYRE-LICLKQGHSA-N	414.268	3.220	30	40	HGEB	
CSc1nc(N/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)nc(N(C)C)n1	100038605	ZJHBECAOIQMCSZ-BQYQJAHWSA-N	417.438	3.031	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c(C)c1	102714956	FQGLXIKVZJWYLK-GHNGSUTGSA-N	400.500	3.048	30	40	HGEB	
CCN/C(=N\c1ccc(C(=O)OC)cc1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	103458498	LVPKOQXPZGPYMO-QGZVFWFLSA-N	411.483	3.136	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(Cl)cc1	224481532	RNLBCZIHFRFIDK-UHFFFAOYSA-N	422.934	3.093	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3Br)C2=O)cc1	408532620	IOVNPJBCFJBLQX-ZDUSSCGKSA-N	400.232	3.359	30	40	HGEB	
COC(=O)c1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4737630	SZZCGVVVKOLNHG-XQNSMLJCSA-N	423.521	3.085	30	40	HGEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	6222289	CWQOSUHKFATQNP-QQNJPBSNSA-N	404.425	3.308	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	6658477	UIZUPRXMCDMDHA-QLTQQZPISA-N	407.344	3.251	30	40	HGEB	
C=CCc1cc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC	16263370	JUCGPTAIFUPSQB-AWEZNQCLSA-N	403.500	3.327	30	40	HGEB	
Cc1nc(SCC(=O)N2CCN(CCOc3ccccc3)CC2)c(C#N)c(C)c1C	21841428	GYDYIGXDVDNCLJ-UHFFFAOYSA-N	424.570	3.194	30	40	HGEB	
CCCCCCCCn1c(CN2CCC(C)CC2)nc2c1c(=O)n(C)c(=O)n2C	101462443	NKVQJMIWTQNCDK-UHFFFAOYSA-N	403.571	3.026	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(OC)c2)cc1	102514580	QUTQLPOCRQMNCV-YDJIHCHBSA-N	411.454	3.162	30	40	HGEB	
COc1ccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	103730962	SXXIFJQOWDEYGW-JDGZLABWSA-N	422.572	3.267	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	6658475	PYRMGAMDBUDISL-WFDFJMSYSA-N	407.344	3.251	30	40	HGEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)c(C)c1	9328350	HOFYLPSBEGDTNN-UHFFFAOYSA-N	419.510	3.460	30	40	HGEB	
COc1cccc(/C=C2\Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c1OC	13770760	TUGWUIWJAWKCNO-UNOMPAQXSA-N	411.410	3.151	30	40	HGEB	
NC(=O)COc1ccccc1/C=C1\S/C(=N\c2cccc(C(F)(F)F)c2)NC1=O	15932042	ZRZHMONOAAQDFL-NVNXTCNLSA-N	421.400	3.461	30	40	HGEB	
N#C[C@@H]1C(=O)Nc2nc(N3CCCCC3)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1Cl	19961646	MGFYBOAEMROXNO-JSGCOSHPSA-N	418.284	3.291	30	40	HGEB	
CSc1ccc([C@H]2[C@@H]3CN(C(C)C)CC=C3C(C(=O)O)=C(N)C2(C#N)C#N)cc1	20477652	IZLBXAAKRKARIU-MJGOQNOKSA-N	408.527	3.103	30	40	HGEB	
CCOCOC[C@H](C[C@@H](C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1	34342187	HDWWQELUBWGQGA-AEFFLSMTSA-N	416.474	3.120	30	40	HGEB	in-vitro
CN(C(=O)CNC(C)(C)COc1ncccc1Br)C1(C#N)CCCCC1	95456052	RPPYGDMJZMQKKU-UHFFFAOYSA-N	423.355	3.276	30	40	HGEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N/Nc1ccc(C(N)=O)cc1	100005576	AHECAEPOBPMIEB-XIEYBQDHSA-N	418.482	3.408	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3C(F)(F)F)C2=O)c1	408534864	MSIMQWUEWPIORU-ZDUSSCGKSA-N	405.332	3.316	30	40	HGEB	
FC(F)(F)CO[C@H]1CCCN(CC#CCN2CCC[C@@H](OCC(F)(F)F)C2)C1	551699580	HFDXQGMOWSASPC-IYBDPMFKSA-N	416.406	3.076	30	40	HGEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccccc2OC)cc1OC	902793	RKJYFCLGVBFNHA-NRFANRHFSA-N	411.454	3.240	30	40	HGEB	
C=CCn1ccc2c(OCC(=O)Nc3ccc(C(=O)OCC)cc3)cccc2c1=O	4584239	ZFQOGIJSQUIENP-UHFFFAOYSA-N	406.438	3.382	30	40	HGEB	
O=C(/C(=C\N1CCCCC1)c1nnnn1-c1ccccc1)C(Cl)(Cl)Cl	5280024	SOJITAIZKOFYLM-ACCUITESSA-N	400.697	3.428	30	40	HGEB	
O=C(CCc1c[nH]c2ccccc12)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	12975444	VQGUZQQRWOENNN-UHFFFAOYSA-N	410.499	3.210	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(OC)c1	13123970	MGVQZZKOCOWQQC-FQEVSTJZSA-N	411.454	3.319	30	40	HGEB	
C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(C(F)(F)F)cc1	40133097	HHVGKDSZCXCJTK-ZDUSSCGKSA-N	410.417	3.369	30	40	HGEB	
O=S(=O)(/N=C1/C=C/C(=N\S(=O)(=O)c2ccccc2)C=C1Cl)c1ccccc1	102629308	XDZPDWFZWHSOHX-JEIBLIDASA-N	420.899	3.339	30	40	HGEB	
COC(=O)c1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	408963268	YPCIWOUKVQSSKQ-ZVHZXABRSA-N	405.454	3.037	30	40	HGEB	
COc1ccccc1N(CCC#N)C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O	7313738	KNKRAOZUUAKYRP-UHFFFAOYSA-N	413.783	3.476	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)C1=O	9234464	VLRZKAGVWOAUNQ-XDHOZWIPSA-N	403.413	3.477	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc(=O)n(C)c1=O	17299534	NQDCJVANUPESJS-SRZZPIQSSA-N	414.805	3.189	30	40	HGEB	
C#CCOc1ccc(CN2CCc3c(O)nc(-c4ccncc4)nc3C2)cc1OCC	19532193	IMVGDVBGDYRNFO-UHFFFAOYSA-N	416.481	3.213	30	40	HGEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	20219592	BCLKIBFQDREELI-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
COc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	31420231	BRXRRAWRHYYBJO-UHFFFAOYSA-N	401.488	3.198	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cccn2-c2ccc(I)cc2)C1=O	409144960	OSIGGIVPBNCSMJ-RVDMUPIBSA-N	419.222	3.161	30	40	HGEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)cc3)c(=O)c2C#N)cc1	409194839	CTEPZHLKASVQTE-GHXNOFRVSA-N	415.405	3.068	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1	409284137	KYTXBHBMBIYYIQ-UHFFFAOYSA-N	402.248	3.318	30	40	HGEB	
N#CCc1ccc(OCc2ccccc2NC(=O)NCCNc2cnccn2)cc1	604096241	RUSROTNCXKBQRD-UHFFFAOYSA-N	402.458	3.355	30	40	HGEB	
COc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	852725	BOSMWBOGNOQZOO-VUUXHMSQSA-N	409.441	3.445	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C/c2ccc(Br)cc2)cc(=O)n(C)c1=O	1247113	HDJMGAIUFQSDDC-CIAFOILYSA-N	414.259	3.389	30	40	HGEB	
Cc1c(/C=C2\SC(=S)N(CC(C)C)C2=O)c(N2CCCC2)n(C)c(=O)c1C#N	2246291	HCSRYIZSWWYRST-SXGWCWSVSA-N	416.572	3.023	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2S(=O)(=O)c2ccccc2)c1	2627411	DWOUWKNQETWXDA-JOCHJYFZSA-N	417.490	3.313	30	40	HGEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3F)nc2C#N)CC1	6755835	NVYCZWPNUGYOND-UHFFFAOYSA-N	406.417	3.323	30	40	HGEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2ccccc2C(=O)NC2CC2)cc1	6904976	OUFKYZGMKMXHBF-NTEUORMPSA-N	420.465	3.339	30	40	HGEB	
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2cccs2)C1=O	9850173	NDBWVUHQPONRGD-ZHRUAKFBSA-N	416.480	3.355	30	40	HGEB	
COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C	1415947	PBOXDOZZSXWPEA-NKWDDMGQSA-N	411.483	3.488	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H](C)c3ccccc3)nnc12	3599514	IMSPEMZWYXWBSE-HNNXBMFYSA-N	419.510	3.200	30	40	HGEB	
N#CCCN(C(=O)COC(=O)c1cccc(CN2CCCC2=O)c1)c1ccccc1F	22988651	OSDNUORHYBXOEI-UHFFFAOYSA-N	423.444	3.052	30	40	HGEB	
Cc1nc(NC(=O)[C@H](NC(=O)Cc2ccccc2)C(C)C)sc1SCC#N	44789866	OFMIXQRHEQPPRH-MRXNPFEDSA-N	402.545	3.389	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(OC)c(OC)cc21	101035700	FLSINXFPXQGDHX-FCQUAONHSA-N	420.446	3.201	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1	225509247	UDGRNAJAZSDNBM-KRWDZBQOSA-N	400.500	3.291	30	40	HGEB	
N#Cc1cc(Br)cnc1N1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1	2298192550	RCJRWIIOSBVAQY-GFCCVEGCSA-N	413.266	3.190	30	40	HGEB	
C=CCN(C(=O)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	1442454	XCXSRXPNWRNFOG-LJQANCHMSA-N	409.442	3.056	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	5269089	RVIPPBSZYFCKID-WFDFJMSYSA-N	405.328	3.005	30	40	HGEB	
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)C[C@H]3OC(C)(C)O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	5665272	FLFMCOUWCKZBIU-QQZMHPLGSA-N	418.486	3.182	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)s1	6812778	BFRLBIDDZOTIIE-INIZCTEOSA-N	403.479	3.039	30	40	HGEB	
Cc1cc(C)c(NC(=O)CN(C)C(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1	12755681	OXXRGDPLOXGOLH-UHFFFAOYSA-N	419.529	3.192	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1F	13689398	IVYQMCJJFSODQT-SFHVURJKSA-N	418.490	3.426	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32503956	OEEFVNKBPWJOBU-DXNFXHBHSA-N	400.953	3.127	30	40	HGEB	
CN1C(=O)N(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)C(=O)C12CCCCC2	32908468	LVBLMPJMCMIFLY-UHFFFAOYSA-N	416.481	3.017	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	54332130	VQXQVCHGBMOPKE-KBZGJKAJSA-N	423.604	3.180	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	102545221	GILIYDBNVAWJOZ-YDJIHCHBSA-N	411.454	3.249	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1	169304998	KZKKWYQBWMMMGH-ZWVYZPEMSA-N	416.433	3.120	30	40	HGEB	
COC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	849309	XNPAVFLFDBBLRK-HZSHHLKBSA-N	415.446	3.202	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	4944978	JBNIJRAKDJNNFN-OYYNGEPBSA-N	415.461	3.392	30	40	HGEB	
N#Cc1ccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	6123569	DGGBVWMCEBCVKU-UHFFFAOYSA-N	405.376	3.431	30	40	HGEB	
Cc1c(/N=C2/C(=O)Nc3ccc(Br)cc32)c(=O)n(-c2ccccc2)n1C	16696054	ZGWXIXFKDHEZBI-UHFFFAOYSA-N	411.259	3.320	30	40	HGEB	
CC(C)c1ccc(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	22358764	KVSAKHUMYKICDF-UHFFFAOYSA-N	421.544	3.081	30	40	HGEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc3c(c1)N=C(O)CO3)=C2	40309761	UURKHOIKADRCDB-UHFFFAOYSA-N	408.410	3.116	30	40	HGEB	biogenic
C=CCOc1ccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)cc1	64988708	KDXAUFNHLPXYDX-FQEVSTJZSA-N	416.499	3.116	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(CC)s1	4814688	RGPUMVGQPVSAFI-UHFFFAOYSA-N	400.533	3.200	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	33936358	ZDIZSMYTGOUCSP-DPZKZMLUSA-N	401.434	3.002	30	40	HGEB	
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1	902788	PXQAOWZCQDDJMW-NRFANRHFSA-N	411.454	3.240	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nncs2)ccc1O	1767206	HIRGXXPHWJUVDY-AWEZNQCLSA-N	415.452	3.097	30	40	HGEB	
COC(=O)/C(=N\Nc1cccc(C)c1)Sc1nnc(-c2ccc(OC)cc2)n1C	2206671	ZVUWLECZEQBXHQ-PTGBLXJZSA-N	411.487	3.490	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnnn1-c1ccc(C)cc1C	3334678	IBWZMZMWVHPCHE-UHFFFAOYSA-N	414.516	3.264	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccsc1	4944989	MJFSELGUGKYZMK-UXEPBGEESA-N	403.500	3.314	30	40	HGEB	
C/C(=N\OCC(=O)OCc1cc(Cl)cc2c1OCOC2)c1ccc2c(c1)OCO2	9959850	LEXAWVGLHJXTMS-WSDLNYQXSA-N	419.817	3.419	30	40	HGEB	
Cc1sc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(C#N)c1C	14018194	FDVKPSNRWMXGKQ-OAHLLOKOSA-N	403.529	3.276	30	40	HGEB	
COc1ccc(OC)c(/C=N/c2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)c1	17124037	YSVWAEOOROPDGU-LPYMAVHISA-N	412.471	3.354	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c1	20149896	WJODJSJPSWQRHP-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1	225938785	YBLNJGRHFJGOHI-JLTOFOAXSA-N	418.902	3.452	30	40	HGEB	
C=CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OCC)cc2)C1=O	408819053	WLXNJXYRTVMNFY-NBVRZTHBSA-N	420.421	3.095	30	40	HGEB	
COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409302521	JASMXZHMVYGKPE-UHFFFAOYSA-N	417.219	3.266	30	40	HGEB	
N#Cc1ccccc1COc1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1Br	409378804	RSFGVKUIIVKELQ-INIZCTEOSA-N	424.258	3.076	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1cccnc1	2448171	DQERLFJMBVYINW-UHFFFAOYSA-N	411.487	3.274	30	40	HGEB	
Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cn(C)nc2C)s1	2732400	DRVAJUPGXFXEKX-ZDUSSCGKSA-N	408.409	3.404	30	40	HGEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)N2CCC[C@H]2c2ccccc2)CC1	9958047	DZAQGGLGPVWHOO-NRFANRHFSA-N	423.538	3.323	30	40	HGEB	
C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(NC(=O)c2ccccc2)CC1	11101584	MDQFPCLBFOUUKX-HNNXBMFYSA-N	410.905	3.433	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1F	17196685	ZMHGXMOWYLUALS-RBZFPXEDSA-N	411.429	3.374	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccn1	20219279	VKHXEFPXGXHSIS-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n(Cc2nc(-c3ccc(OC(C)C)cc3)no2)c1=O	38652739	ABTYTEXSMOQMHQ-UHFFFAOYSA-N	418.453	3.235	30	40	HGEB	
CC(C)([C@H](NC(=O)c1cn(CCCC#N)nn1)c1ccc(F)c(F)c1)N1CCCC1	96011119	ULSBNKMCHZZRMW-LJQANCHMSA-N	416.476	3.206	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1	409373940	WYQXEBNNZVUPKY-CIAFOILYSA-N	402.476	3.390	30	40	HGEB	
N#Cc1cc(Br)cnc1N1CCN(c2ccc(Br)cn2)CC1	1655098549	HCSQWLYSFNMHEA-UHFFFAOYSA-N	423.112	3.200	30	40	HGEB	
CC(C)(C)NC(=O)CSc1nsc(SCC(=O)NC(C)(C)C)c1C#N	2190328	ORLBHKOZQGSSJY-UHFFFAOYSA-N	400.595	3.028	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	5370328	MCEMUTMMEUGTIR-KCSHYBADSA-N	407.344	3.251	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	6658476	PYRMGAMDBUDISL-PQKGRCELSA-N	407.344	3.251	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)NC2=O)cc1	8477391	UGBLWHGPBKLBLP-MRXNPFEDSA-N	403.504	3.112	30	40	HGEB	
CN(CCC#N)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2	12848105	VUXROZUHGZLJGW-MLGOLLRUSA-N	421.379	3.258	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)c(OC)c1	13693269	MWXPOKIKYBVGDU-QGZVFWFLSA-N	423.450	3.338	30	40	HGEB	
N#Cc1ccc(OC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)cc1	23120333	PMRQBGBGLSKFGS-UHFFFAOYSA-N	424.522	3.443	30	40	HGEB	
N#Cc1ccc(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1	25686469	HYGSRSFFVLOLQE-LJQANCHMSA-N	405.420	3.139	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)N(Cc3ccccc3)c3ccccc32)cc1	100525884	JONDHPUGVXVRAL-XTQSDGFTSA-N	405.479	3.224	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	408724534	LQABIGUYVQVORN-KXUZSANCSA-N	407.382	3.004	30	40	HGEB	
O=C(O)c1ccccc1NC1=C(n2nnc3ccccc32)C(=O)c2ccccc2C1=O	4189711	JRIKZKUKMTWSSJ-UHFFFAOYSA-N	410.389	3.489	30	40	HGEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12	5705569	YSKCMEJBHMEJKC-UHFFFAOYSA-N	407.401	3.210	30	40	HGEB	
CCCCN1C(=O)c2ccc(C(=O)[C@@H](C#N)c3nc4ccccc4n3C)cc2C1=O	6647902	LFGZIRAUNUHRAS-QGZVFWFLSA-N	400.438	3.459	30	40	HGEB	
COc1cc([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC	8768885	JFKOSSLZVNLEAR-JSOTWZDUSA-N	422.441	3.221	30	40	HGEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc[nH]3)c([N+](=O)[O-])c2)cc1	9662892	UYRZAEOWMFUEHB-UDWIEESQSA-N	415.431	3.178	30	40	HGEB	
CCCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)sc1C	10451951	JTECTYXVNADLSR-UHFFFAOYSA-N	417.556	3.027	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1ccccn1)c1ccc(Cl)cc1Cl	15109816	AQVJPMXXVSAGRG-MRXNPFEDSA-N	407.253	3.349	30	40	HGEB	
Cc1ccc2nc(NC(=O)c3cccc(S(=O)(=O)NCCC#N)c3)sc2c1	24924885	NRRBDCLODDCDEP-UHFFFAOYSA-N	400.485	3.049	30	40	HGEB	
CN(CC(=O)NC1(C#N)CCCCCC1)Cc1ccc(C(=O)NCC(F)(F)F)cc1	27307229	DWWRKVYRWSKXAK-UHFFFAOYSA-N	424.467	3.143	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@@H]3C)[nH]c(=O)c2C#N)cc1	31610478	NPIITVZMDRTEIO-SUMWQHHRSA-N	412.515	3.104	30	40	HGEB	
C/C(=N/OCC(=O)OCc1cc(Cl)c2c(c1)OCO2)c1ccc2c(c1)OCO2	48236084	WMUQHUOMXHGCRD-NHDPSOOVSA-N	405.790	3.281	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	100937977	NAQBCRAHCFNUMH-ZJVHTTKQSA-N	407.344	3.251	30	40	HGEB	
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	9396688	SQWMHPVAWDOYRT-LJQANCHMSA-N	417.252	3.271	30	40	HGEB	
O=C1Nc2ccccc2/C1=N\N=C(/NC[C@@H]1CCCO1)SCCOc1ccccc1	13128604	BSNCBCGFRVZNHE-KRWDZBQOSA-N	424.526	3.280	30	40	HGEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	13688473	KVXYYHQQZLYLBF-UHFFFAOYSA-N	417.918	3.445	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3ccc(OC(F)F)c(OC)c3)cc2C1=O	23021123	IXJJVZSTIMOXHV-UHFFFAOYSA-N	417.364	3.436	30	40	HGEB	
N#Cc1cccc(COc2cccc(NC(=O)c3cccc(OCC(N)=O)c3)c2)c1	32290765	QEURWPOFZLWFGO-UHFFFAOYSA-N	401.422	3.254	30	40	HGEB	
N#Cc1cc(NC(=O)c2ccc(=O)n(-c3ccccc3)n2)ccc1OCC(F)(F)F	40112253	IUYFUBKINWZVNQ-UHFFFAOYSA-N	414.343	3.298	30	40	HGEB	
N#Cc1ccc(CN(CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC(F)(F)F)cc1	40118705	YXCZFNRIFZOKLX-UHFFFAOYSA-N	418.331	3.084	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	222251282	FMFULUPKEATSJR-SGYCJZMRSA-N	421.409	3.395	30	40	HGEB	
COc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1	409087848	ZZYVONFYAAMADF-DHDCSXOGSA-N	407.831	3.432	30	40	HGEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409213937	VUQKWGIYHMXWSY-CZZIWQEQSA-N	406.504	3.336	30	40	HGEB	
O=C(Nc1cc(Cl)ccc1Cl)C(=O)[C@H](c1cnc2ccccc2n1)[N+](=O)[O-]	1629339	QPXNZMLOEBJWCU-HNNXBMFYSA-N	405.197	3.462	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)CC(=O)Nc3c(C)cc(C)cc3C)cc2C1=O	8055081	GVMUGVXXXSXRGM-UHFFFAOYSA-N	419.481	3.105	30	40	HGEB	
CN(CCC#N)C(=O)COC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC2	10932551	HQIQVOFZDGNOQG-UHFFFAOYSA-N	417.531	3.284	30	40	HGEB	
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc3c(c1)CCN3C(C)=O)=C2	79190478	SKWCJFTWIYVUKR-UHFFFAOYSA-N	406.482	3.325	30	40	HGEB	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)cc2)cc1	100129481	WWRMUWBHFMPIIJ-KBXCAEBGSA-N	408.429	3.310	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	102733020	VFBXAKHAZADOHK-NHFXJNLRSA-N	405.454	3.201	30	40	HGEB	
Cc1ccc(NC(=O)COc2ccc(/C=N\c3ccc(S(N)(=O)=O)cc3)cc2)cc1	408804439	FYZHTRZWTGBLRV-OYKKKHCWSA-N	423.494	3.411	30	40	HGEB	
Cc1cc(C)c(C#N)c(N2CCC(COc3ncc(Br)cn3)CC2)n1	1889124936	VSCDRKVQFYLTSX-UHFFFAOYSA-N	402.296	3.418	30	40	HGEB	
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	1630986	IJLXMTZKWYAOTD-ZFWWWQNUSA-N	409.181	3.058	30	40	HGEB	
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)s1	1746629	WLTWIRNLTJEOAI-UHFFFAOYSA-N	413.484	3.025	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6812699	GRFOBIHKCLPSSN-LFVOPCPISA-N	412.511	3.296	30	40	HGEB	
COc1cc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl	8386169	YJFHOPOJJUWIPV-HNNXBMFYSA-N	424.910	3.203	30	40	HGEB	
C=CCSc1nc(=O)c2c(n1C)N=C(O)C[C@@H]2c1cc(OC)c(OC)c(OC)c1	9109094	XZDYQSIEECTURW-GFCCVEGCSA-N	417.487	3.208	30	40	HGEB	
C#CCOc1ccc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc1OC	12344330	MIRFHKPKLLWRSS-UHFFFAOYSA-N	410.489	3.474	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1	13115996	JIQBEHFLFGHHDO-SOLBZPMBSA-N	407.518	3.299	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)c2C#N)C1	14182972	NYGFOWAEMZDXST-LBPRGKRZSA-N	421.519	3.143	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)[C@@H](C#N)C(=O)N3)cc1	19973914	YDSVYUKIRWISIO-SJORKVTESA-N	401.426	3.054	30	40	HGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	31310030	NIDURXANQFHNCZ-CQSZACIVSA-N	403.408	3.121	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308864	UIZUPRXMCDMDHA-BHQQRDBZSA-N	407.344	3.251	30	40	HGEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)n1	8186924	QRILKTSMIYBDPM-AWEZNQCLSA-N	409.423	3.330	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1	9068654	PMQWOXADWIRAGO-FPOVZHCZSA-N	423.465	3.461	30	40	HGEB	
COc1ccc(-c2n[nH]c(/N=C(\O)[C@@H](C)NC(=O)/C=C/c3ccccc3)n2)cc1OC	13002673	VTEZYZLHLSVELP-BRADTZPFSA-N	421.457	3.295	30	40	HGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c1	19137715	ZZXDEMANUIUDPF-OAQYLSRUSA-N	424.497	3.197	30	40	HGEB	
O=C(COc1ccc(/C=N\c2ccccc2O)cc1Br)N1CCOCC1	409377044	FNUUOWQMHRVDFA-MTJSOVHGSA-N	419.275	3.143	30	40	HGEB	
Cc1cncc(COCC[C@@H]2CCOC3(C2)CN(C(=O)c2cccc(C#N)c2)C3)c1	575403737	JIYTYNZKXVHDEB-LJQANCHMSA-N	405.498	3.490	30	40	HGEB	
Nc1c(C(=O)NC[C@@H]2CCCO2)c2nc3ccccc3nc2n1/N=C/c1cccs1	2253256	QGLZIAQCNJUENB-ZGUVFNMESA-N	420.498	3.019	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	6025077	ZQMRJVCGVGQAGK-JBCNATCCSA-N	421.497	3.020	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N3CCc4nc[nH]c4C3)c(=O)oc2c1C	8764779	UWVSLTWQSAXHRB-UHFFFAOYSA-N	407.470	3.215	30	40	HGEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	8837638	PXFQOWWPGUHOPA-MRJHHRETSA-N	424.472	3.374	30	40	HGEB	
C=CCN(Cc1ccc(Cl)s1)CN1C(=O)C(=O)N(Cc2ccccc2)C1=O	12940131	VVEDCBTVPOJYJI-UHFFFAOYSA-N	403.891	3.338	30	40	HGEB	
COc1cc(/C=C2\CCS(=O)(=O)c3ccc(C)cc3C2=O)cc(OC)c1OC	31895406	HIEHREYXEWSKOT-XNTDXEJSSA-N	402.468	3.465	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506340	YVBQPCCKKGCHSH-QURIBOAPSA-N	420.478	3.497	30	40	HGEB	
C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(CCOc2cccc(C#N)c2)C1=O	47348283	KWWOZDVBQOEBHT-HXUWFJFHSA-N	401.369	3.006	30	40	HGEB	
COc1ccccc1OCC#CCNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1	90610443	MEJWREBGXSHAOK-UHFFFAOYSA-N	413.417	3.216	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102513883	NDXRRWUGLMNXGO-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
C#CCOC(=O)c1cc(I)c(OCc2cccnc2)c(OC)c1	226321401	PZMKVIWHADYNJL-UHFFFAOYSA-N	423.206	3.064	30	40	HGEB	
NC(=O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl	808283	SXJQGJQOTWHIPV-UHFFFAOYSA-N	401.846	3.332	30	40	HGEB	
C=CCOc1ccc(/C=c2\sc3nc(-c4cccc(C)c4)nn3c2=O)cc1OC	2393610	CHBBERCIJJXDPD-UYRXBGFRSA-N	405.479	3.248	30	40	HGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O	33677862	LFMDUSXICIOTRC-WSVATBPTSA-N	409.196	3.132	30	40	HGEB	
N#Cc1cccc(NC(=O)Cn2nc(-c3ccc(Br)cc3)ccc2=O)c1	57427418	ISEUADAQRNTZOC-UHFFFAOYSA-N	409.243	3.183	30	40	HGEB	
COc1ccc(C)cc1-n1ccc(/C(O)=N/S(=O)(=O)c2ccc(C(C)=O)cc2)n1	65484501	ZEIWRHBOMBQSFM-UHFFFAOYSA-N	413.455	3.085	30	40	HGEB	
COc1ccc(C(=O)Nc2c[nH]nc2[C@H]2CCCN(c3ccc(C#N)cn3)C2)cc1	95999583	BQBALLRUAIKUNY-KRWDZBQOSA-N	402.458	3.321	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313817	UWEITVPQZIGGIL-UURQHJBYSA-N	404.916	3.127	30	40	HGEB	
CCCN(CCC)C(=O)CN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O	409211820	OREAVOBFZONMQR-LGMDPLHJSA-N	401.488	3.274	30	40	HGEB	
C#CCn1/c(=N/C(=O)CSCC(=O)N2C[C@H](C)C[C@@H](C)C2)sc2ccccc21	4061112	YNRZAVOFRIUXOV-MWPIZSESSA-N	415.584	3.001	30	40	HGEB	
CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2C)CC(C)(C)OC4)cc1	4733967	XYZQRDYQNQNZHB-SSDVNMTOSA-N	411.531	3.358	30	40	HGEB	
CC/C(=N/NC(N)=S)c1ccc(OCc2ccc(C(=O)OC)cc2)c(OC)c1	4889341	FXCOVEDPUDBTMM-JWGURIENSA-N	401.488	3.008	30	40	HGEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C)o2)c1	5045398	QNSZLRKWVZJHRD-OAQYLSRUSA-N	424.497	3.115	30	40	HGEB	
CN1/C(=C\C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)C(C)(C)c2ccccc21	7785254	OVOUHERFZUFWMC-ODLFYWEKSA-N	405.410	3.071	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2cccc(NC(C)=O)c2)nc2ccccc2c1=O	8282314	YJCWBZAOOHIKHO-UHFFFAOYSA-N	408.483	3.272	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	8739972	IBGMDLLAVHEKQO-SELCWUDQSA-N	400.500	3.130	30	40	HGEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1	8879632	ZRHIFZZYQODPPT-UHFFFAOYSA-N	406.438	3.336	30	40	HGEB	biogenic
C=CCn1c(Cc2csc(NC(=O)c3ccccc3[N+](=O)[O-])n2)n[nH]c1=S	12945051	XGBRRXVDHRYYBV-UHFFFAOYSA-N	402.461	3.334	30	40	HGEB	
Cc1cc(Br)cc2c1NC(=O)/C2=N\Nc1nnc2c(n1)[nH]c1ccccc12	13550654	KIBPWAPMEFXQGJ-UHFFFAOYSA-N	422.246	3.345	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2Cc2cccnc2)c1	13730297	FGSLALCNZKTJOF-FQEVSTJZSA-N	418.453	3.209	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)CCCC1	32825488	ITTXEKFXVBWSDC-MRXNPFEDSA-N	409.317	3.349	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)cc1	33733520	VXGOASVMGRVQNS-UHFFFAOYSA-N	415.298	3.475	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	100937858	ICLMLEKCAJCGLV-RFJJIOGSSA-N	406.451	3.107	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(OC)c(OC)c1	102512436	SDHLOZWTCVFOQX-LFVOPCPISA-N	415.442	3.063	30	40	HGEB	
CCCC[C@@]1(C(=O)C[n+]2cc(Br)cc(Br)c2)CCC(=O)O1	1809882	PJCBYLZCZMADEJ-HNNXBMFYSA-N	420.121	3.334	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	5307177	PTIMZGIUDIRISO-FWRKBDRZSA-N	424.563	3.393	30	40	HGEB	
C=CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	6641944	OMNBUWNUNNQBIK-CIAFOILYSA-N	400.460	3.166	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2sccc2C#N)s1)C1CC1	7936616	NDTHZIGLDNBGHM-VIFPVBQESA-N	407.546	3.496	30	40	HGEB	
C=CCOc1c(I)cc(C=O)cc1I	8451722	DLWCMARXYADYFA-UHFFFAOYSA-N	413.980	3.273	30	40	HGEB	
Cc1cccc(OCCCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	34863288	PBMWBGRIPYPEOZ-UHFFFAOYSA-N	415.515	3.263	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]4C3=O)C53CC3)o2)cc1	100545048	ODGQDBFPPXURQH-WYHRQROXSA-N	402.406	3.176	30	40	HGEB	
N#Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408529099	CADGTEUUHXLCQA-OAHLLOKOSA-N	400.316	3.179	30	40	HGEB	
C=CCOc1c(I)cc(/C=C2\SC(=N)NC2=O)cc1OC	408895411	KGYWYNSYLMKFQZ-XFFZJAGNSA-N	416.240	3.003	30	40	HGEB	
CCc1ccc([C@@H](C#N)NC(=O)[C@@H](Cc2c[nH]c3cc(F)ccc23)NC(C)=O)cc1	569034869	GJEMIFNKNSLAAW-FGZHOGPDSA-N	406.461	3.298	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N(CC)c3ccccc3)nnc12	3316342	LDUDFNASTNXDGU-UHFFFAOYSA-N	419.510	3.375	30	40	HGEB	
CCCn1/c(=N/C(=O)c2ccccc2C)c(C#N)cc2c(=O)n3cccc(C)c3nc21	13030523	BOKQCEMUVAQQBS-SZXQPVLSSA-N	411.465	3.289	30	40	HGEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)C(C)C)Nc3nc(C)cc(C)n3)c2c1	18063568	HEJHDWMQXIBSNJ-UHFFFAOYSA-N	408.506	3.366	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310884	VQZYGBVZSORACW-GFGLJSBJSA-N	420.943	3.184	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)cc1	220173683	ZWLSDWSWOWICDA-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1	408730420	QTFNTZOXIUEZCL-JJFYIABZSA-N	412.381	3.067	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409128235	HUXYPNHNELMTPN-GZTJUZNOSA-N	408.410	3.051	30	40	HGEB	
CN(C)c1ncc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1	585293858	BDTQPUUAQJEUMO-FQEVSTJZSA-N	400.490	3.285	30	40	HGEB	
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)c(F)c1	2118673	VBOLBFCVPCPDRQ-MRXNPFEDSA-N	407.413	3.082	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]4CCCC[C@H]43)CC2)cc1	15612116	ANRZNRQCKSSWKP-WIYYLYMNSA-N	415.559	3.140	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc(F)c1)C2=O	20519270	XCZKSSXFVRDQCV-MOSHPQCFSA-N	401.434	3.242	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	22079079	PKJDYSUQGZQHGU-LJQANCHMSA-N	409.442	3.125	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)c3cnn4c(-c5ccccc5)ccnc34)CC2)cc1	40142808	NWPMKLVDJZIYKB-UHFFFAOYSA-N	422.492	3.226	30	40	HGEB	
COc1ccc([C@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1	95943736	SFZUZGDTOGZXJH-SFHVURJKSA-N	423.897	3.059	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)C1CC1	101315846	QKWSYBFPWLSBEI-PTTFWAKNSA-N	405.328	3.005	30	40	HGEB	
C=CCNC(=O)N1CC[C@@](C)(O)[C@@H](NC(=O)c2ccc(F)cc2)[C@@H]1c1cccs1	604383102	JAHGFIJARINFPS-BBTUJRGHSA-N	417.506	3.079	30	40	HGEB	biogenic,in-vitro
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1	4312061	PIHRCBASQLZBSE-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SC)nn32)cc1OC	4716089	SWOSKLOMEAWWPB-QGZVFWFLSA-N	402.476	3.048	30	40	HGEB	
Cc1cc(S(=O)(=O)/N=C(/NN)Nc2ccc(Cl)cc2)c(S)cc1Cl	6018744	PJTZIWQOFDFWRU-UHFFFAOYSA-N	405.332	3.211	30	40	HGEB	
COc1ccccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14622585	VEYGXWBVZFRMKK-UHFFFAOYSA-N	401.488	3.198	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19592847	YXSBUVNFRPCTHS-FQEVSTJZSA-N	410.489	3.155	30	40	HGEB	
CN1CCc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2C1	19597394	NVTSBFYIXCBIQC-UHFFFAOYSA-N	423.567	3.484	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)o1	20441141	OAJWXZKHBYSJSS-VBKZILBWSA-N	410.470	3.051	30	40	HGEB	
CC(=O)c1c(Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2)oc(C)cc1=O	22079582	UFDCUEPURXWPGX-UHFFFAOYSA-N	417.487	3.145	30	40	HGEB	
COc1cc(C#N)ccc1OCCCC(=O)N1CCN([C@@H](C#N)c2ccccc2)CC1	95364994	FZAOQZSCAOFFKP-NRFANRHFSA-N	418.497	3.135	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1	101311909	QDFKUIGHNAKBKK-UOCPZWJTSA-N	405.328	3.005	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	102509147	YVSBLJFOZPFKML-MRJHHRETSA-N	423.513	3.242	30	40	HGEB	
Fc1cnc(N/N=C\c2ccc(OCc3ccccc3)cc2)nc1N1CCOCC1	408730301	PHLYRBGAIGVSIE-QFEZKATASA-N	407.449	3.477	30	40	HGEB	
NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1	409296206	QACVWNWNNPOOGT-UHFFFAOYSA-N	404.470	3.191	30	40	HGEB	
O=C(O)c1cccc(COc2cccc(C=Nn3c(O)nc4ccccc4c3=O)c2)c1	409354583	IIPXZDKNIFWUJM-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)ccc1OCC#N	4524674	ZLEBPGQRQIQXOX-OMLLFAAISA-N	400.475	3.095	30	40	HGEB	
COc1c2c(cc3c1[C@@H](C#CCNc1cc([N+](=O)[O-])ccc1C)N(C)CC3)OCO2	20113340	AMKUVCVCDVYVOC-GOSISDBHSA-N	409.442	3.285	30	40	HGEB	biogenic
C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2nc[nH]n2)c1	23142471	NHDKVNCRUDDUFZ-UHFFFAOYSA-N	417.878	3.092	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	32502992	PXBZQXAWWJYANV-ZYGCFWSJSA-N	423.604	3.324	30	40	HGEB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118695	YBAZFRKAAZVKJU-IFXJQAMLSA-N	408.424	3.381	30	40	HGEB	
C=CCc1cc(C(=O)NCc2ccccc2CN2CCC[C@@H]2CO)cc(OC)c1OC	96007073	ZPDILVIUFWPTFJ-JOCHJYFZSA-N	424.541	3.319	30	40	HGEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305053	JWTGLJJBHMLMQM-LFGCOOLASA-N	402.497	3.100	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102865544	HEOSZYXIQYFGOV-WOOAAIBNSA-N	424.409	3.190	30	40	HGEB	
CCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)ccc1Cl	409412456	LVPYCDTWVPVBIW-UHFFFAOYSA-N	401.850	3.196	30	40	HGEB	
C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c2ccccc21	4703309	HBRCRHPHNKJEDR-LICLKQGHSA-N	415.405	3.222	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	5799994	XKACYNJHTFMNRF-UGSOOPFHSA-N	415.467	3.220	30	40	HGEB	
N#Cc1ccsc1NC(=O)CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O	9671888	HSMNLFRLSBQCFN-UHFFFAOYSA-N	416.462	3.054	30	40	HGEB	
Cn1c(Oc2ccccc2/N=C\c2cccc(Br)c2)cc(=O)n(C)c1=O	17241923	ICJYYASDJXPLAH-MTJSOVHGSA-N	414.259	3.389	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	20029083	HMMWGANUGLDPOE-GEWABHDNSA-N	403.500	3.314	30	40	HGEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(c2ccccn2)CC1	24573649	WIXHISICSWPFIY-MRXNPFEDSA-N	409.559	3.433	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccc(O)cc4)CC3)c2C#N)C1	36408707	ZZTFEVLBZYZJNX-HNNXBMFYSA-N	410.543	3.211	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)NCc3cccnc3OC3CCCC3)CC2)nc1	48238007	NMFWMAAQDBYKAJ-UHFFFAOYSA-N	405.502	3.202	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cccc([N+](=O)[O-])c2)sc2cc(C(=O)OCC)ccc21	100875092	UHOVSJAAONPETQ-MRCUWXFGSA-N	409.423	3.162	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccccc1	224472145	NYEIUTGJGQBBKQ-UHFFFAOYSA-N	416.543	3.220	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	4832037	QKTIJZULWBDZDZ-FJSLHEKCSA-N	404.422	3.264	30	40	HGEB	
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)ccc1OCC(=O)Nc1ccccc1	5059154	MMHSBCLSZHBMPB-UYRXBGFRSA-N	418.453	3.228	30	40	HGEB	
N#Cc1c(NC(=O)CNc2ccccc2C(=O)NC[C@@H]2CCCO2)sc2c1CCC2	9913878	DMNDAJPLGSOLSI-AWEZNQCLSA-N	424.526	3.068	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	13568948	DCIAXFYMYBHKOX-LBPRGKRZSA-N	400.533	3.334	30	40	HGEB	
CC(=O)c1cc(C#N)c(SCCC(=O)Nc2ccc(N3CCOCC3)cc2)nc1C	32869563	LVVNQIJJYDLZLY-UHFFFAOYSA-N	424.526	3.422	30	40	HGEB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2	101102877	OYORAXCOEWWKBH-AAEWPFFXSA-N	413.606	3.426	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCc2ccc(OCC)cc2)cc1)S(C)(=O)=O	218391009	VGFPRRVFAZWOTQ-UHFFFAOYSA-N	416.543	3.400	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)cc1C	409205166	FUMIEMFANBWAGB-CSKARUKUSA-N	416.393	3.498	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccn1	5799407	FBXCUGFWKWTUHT-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3cnn(Cc4ccccc4)c3)CC2)cc1	12745778	CUAGWMHDLMOWQD-ZHACJKMWSA-N	411.509	3.161	30	40	HGEB	
C=CCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccccc1OC	40114248	AAYGWCLALRACQK-UHFFFAOYSA-N	419.470	3.052	30	40	HGEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C(=O)N1C	101696099	GRVTYUXARUFGLR-DJOYVXLESA-N	410.543	3.463	30	40	HGEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1	102170278	JCFJHUKJFCRKIP-MRJHHRETSA-N	423.513	3.100	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c(C)c1	102929891	LNBKKEKSMCYJLG-MRJHHRETSA-N	415.449	3.416	30	40	HGEB	
Cc1cc(C)cc(CN2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	306139147	SQLOUECKOJOVJP-UPVQGACJSA-N	406.530	3.432	30	40	HGEB	
O=C(COc1ccc(/C=N/Nc2ccccc2)cc1Br)N1CCOCC1	409376794	CYEFQQUAGHDDIT-FYJGNVAPSA-N	418.291	3.133	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c(OC)c1	795056	YDDPAVLBWNNKTQ-KUHUBIRLSA-N	413.426	3.054	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2nn(CCC)c(=O)c3ccccc23)c1C	3293979	FDEAVXNHZAXJAE-UHFFFAOYSA-N	407.470	3.451	30	40	HGEB	
C=CCNC(=O)CCCc1nnc2n3nc(-c4ccccc4)nc3c3ccccc3n12	4906345	DJKODLVZYCQWRX-UHFFFAOYSA-N	411.469	3.217	30	40	HGEB	
COc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1	5000354	UMYSFVPYGSTQHX-UHFFFAOYSA-N	404.426	3.496	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	5266772	PEFMNLLEEWIETR-XZHYIPMRSA-N	410.536	3.398	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccco1	5799419	QRAKCIYKUYRRAJ-NHFXJNLRSA-N	412.486	3.442	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)c1	13212862	VHCZUVFRCBRXNM-HXUWFJFHSA-N	401.422	3.264	30	40	HGEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCC#Cc3ccccc3)cc2)C1	32899023	MXJKXKSXCYUGNY-KDURUIRLSA-N	410.539	3.135	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	100433568	LDVUKRLLRDOSLH-YDJIHCHBSA-N	408.454	3.105	30	40	HGEB	
CCCCCCCCN1C(=O)/C(=C(/C)NCCCOCC2CC2)C(=O)NC1=S	101151964	VFUZBMAZIZVOMX-VLGSPTGOSA-N	409.596	3.271	30	40	HGEB	
Cc1cc(Br)ccc1/N=C/c1c(O)[nH]c(=O)n(-c2ccc(F)cc2)c1=O	101601782	XLFCXUCCNQBQRW-ZVBGSRNCSA-N	418.222	3.192	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC)cc2OCC)C1=O	409082486	SPMVUZFNJNQTEX-WJDWOHSUSA-N	419.499	3.442	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1	5818318	STUHOVBFDYYOLP-MOBKVPTQSA-N	420.509	3.057	30	40	HGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1C(C#N)(C#N)[C@H]1C(=O)N(c2ccccc2)N=C1C	16607635	RJGPKMSLXOTRIZ-BGYRXZFFSA-N	410.437	3.098	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	32506886	ZQQBQUCBIDYJNL-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310374	HFTYDGCACWJZDH-ZNWLFMFGSA-N	410.561	3.267	30	40	HGEB	
COC(=O)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@@H]2C[C@@H]3C[C@H]2C=O)cc1	256055342	CNBSFPUPNCMFJA-DERJNBNXSA-N	401.509	3.300	30	40	HGEB	
C=CCOc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409409479	VNNKTCZWRRHURU-MWDDYTRKSA-N	401.260	3.155	30	40	HGEB	
Cc1cccc(C(=O)Oc2ccccc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1	409409636	PPTIMVCYURLHCQ-SNHGZMDHSA-N	400.434	3.355	30	40	HGEB	
N#Cc1ccc(C2=CCN(C(=O)c3cnn4cc(Br)cnc34)CC2)cc1	537715500	JBGCWFCIYYMQTK-UHFFFAOYSA-N	408.259	3.293	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/c1ccccc1Br	1100974	OYLCIXQPCHSBFV-NJDFMEINSA-N	402.273	3.216	30	40	HGEB	
CC(C)C[C@@H](C(=O)[C@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O	4865231	STGILXJDVWHAOU-PXNSSMCTSA-N	414.465	3.460	30	40	HGEB	
CCn1nnc2cc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)ccc21	5805004	YRNNMJNTRPLROZ-UHFFFAOYSA-N	405.458	3.172	30	40	HGEB	
Cc1cc(C)c(C2=NO[C@@H]3[C@@H]2C(=O)C=C2N(Cc4ccccc4)CCO[C@@]23O)c(C)c1	8656002	TWBNIFWIJOWEBK-GPXOXTDOSA-N	418.493	3.019	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCN(C)C)cc1	20358149	IKOVHLOQFMOGGQ-NRFANRHFSA-N	418.497	3.091	30	40	HGEB	
C[C@H](OC(=O)c1cncc(Br)c1)C(=O)N(CCC#N)c1ccccc1	21678373	JHWPKVJIYYQHPV-ZDUSSCGKSA-N	402.248	3.336	30	40	HGEB	
COc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)co2)cc1	31633662	JUPKSSGUPGSUSM-JOCHJYFZSA-N	402.410	3.189	30	40	HGEB	
CCCCCCC[C@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C(C)=O)c2)C1=O	96018751	DVCHDWXRKOHMDV-GCJKJVERSA-N	404.507	3.300	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCC(=O)O)cc1	102864755	IIZNKXNVIOZCTR-GHNGSUTGSA-N	415.829	3.245	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)Oc2ccc(N(C)S(C)(=O)=O)cc2)c1	223674681	LXLVEQSELMRSBG-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	409087736	HKVVWCCQIAZBBY-VBKFSLOCSA-N	417.483	3.218	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)c1	3362242	SBMYOKPYBMWIPX-UHFFFAOYSA-N	423.494	3.451	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1	5445209	QQTFBAXCAVVIPI-GHNGSUTGSA-N	402.853	3.462	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccn2)cc1	13550056	MTOCDBQCUACZID-FQEVSTJZSA-N	402.454	3.255	30	40	HGEB	
CNc1snc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	16551781	YVCWSUQIMNALRR-SECBINFHSA-N	404.517	3.347	30	40	HGEB	
Cc1cc2oc(=O)cc(COC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)c2cc1C	17223955	JJNJVEWMANLHKR-UHFFFAOYSA-N	406.438	3.263	30	40	HGEB	
O=S(=O)(/N=C(\O)CSc1ccc(F)c(F)c1)c1ccc2c(c1)OCCO2	48461748	BZLFCVKIPSXPLY-UHFFFAOYSA-N	401.412	3.174	30	40	HGEB	
Cc1ccccc1CN1CCN(C(=O)CCCC(=O)Nc2ccccc2C#N)CC1	89689357	GYWZSKUVBJBRQJ-UHFFFAOYSA-N	404.514	3.320	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(Cl)c2c(c1)OCO2	8313157	OCURTDVFRVFNBK-UHFFFAOYSA-N	408.819	3.118	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(C#N)cc1	9909886	GCBONEQTAMJERK-UHFFFAOYSA-N	413.499	3.384	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1	12468624	WAQLEYUQXCWXSU-HXUWFJFHSA-N	401.422	3.264	30	40	HGEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1	19973905	UVVJRJIPNRCGRC-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)NC(=O)Nc1ccccc1	32786612	VGMQDYVDCGPZGV-UHFFFAOYSA-N	407.499	3.495	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccccc2OC(F)F)CC1	32909018	UIDNRESWFRXBFS-UHFFFAOYSA-N	402.357	3.030	30	40	HGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)C)cc1	239274769	ARGWFZYTCMXASJ-BLRYILKCSA-N	414.498	3.308	30	40	HGEB	
C#CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	408813601	DIHDRXCKOMFHBC-XDHOZWIPSA-N	407.289	3.082	30	40	HGEB	
C=CCOc1cc(OC)ccc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O	408875206	HGTPQKKLDFWXIR-AQTBWJFISA-N	406.438	3.489	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1	408900333	RZSUJAODXVYQAD-HKWRFOASSA-N	404.422	3.154	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(OC)c1	4718077	GAHULNJWPSALHB-SFYKDHMMSA-N	419.477	3.489	30	40	HGEB	
Cc1cccc(OCc2nnc(SCc3nc4ccccc4c(=O)n3CC#N)o2)c1	13134852	DUVQWNRNQVHEAE-UHFFFAOYSA-N	419.466	3.483	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccccc2C)CC1=O	16903599	LPKNPGRXEUPBHC-RTBURBONSA-N	405.498	3.287	30	40	HGEB	
C=CCn1c(C)c(CN2CCc3c(O)nc(N4CCOCC4)nc3C2)c2ccccc21	72335520	UIHYSTVPRZJPGT-UHFFFAOYSA-N	419.529	3.026	30	40	HGEB	
CC[C@H](C)[C@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O	95471306	UYVVYSKBVKKBGQ-RMLTZTMPSA-N	401.484	3.266	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])cc2)sc2cc(C(=O)OCC)ccc21	100875089	YPNBNEOVSMHDBP-MRCUWXFGSA-N	409.423	3.162	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305798	XZONMEICYFCFCS-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC#N	408982296	DDEOWSZKXMWMSH-AQTBWJFISA-N	419.437	3.216	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2ccccc2F)[C@H]2CCS(=O)(=O)C2)cc1	6811063	BSQWJIHQMAAPGF-SFHVURJKSA-N	403.475	3.220	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(OC(F)(F)F)cc1	7141088	SAQGUCNVGLRXLZ-UHFFFAOYSA-N	409.276	3.161	30	40	HGEB	
COC(=O)c1cc(NC(=O)C2=C[C@@H](N=N)c3ccccc3C2=O)cc(C(=O)OC)c1	16189940	PYCHDZPDXFDYKM-QGZVFWFLSA-N	407.382	3.093	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccs1	17720532	OXXABRSZRPTLBM-BKGUAONASA-N	403.500	3.313	30	40	HGEB	
N#Cc1cccc(NS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1	24249378	GMFLPPKMYFSLPL-UHFFFAOYSA-N	421.265	3.212	30	40	HGEB	
CSc1nnc(C)n1N/C(S)=N/C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	33725261	FABCMRLALZDZQS-UHFFFAOYSA-N	418.460	3.146	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1	40080519	JJHIWELJVWARII-UHFFFAOYSA-N	405.389	3.389	30	40	HGEB	
CCOc1ccc(OCC)c(/N=C(\O)CN2CCN(C(=O)c3ccco3)CC2)c1	57674860	UHDPYONQFFMLIB-UHFFFAOYSA-N	401.463	3.123	30	40	HGEB	
CCOc1ccc2nc(NC(=O)CSc3nc(N)c(C#N)cc3C#N)sc2c1	67350720	VQQUPLXIEWZJFW-UHFFFAOYSA-N	410.484	3.146	30	40	HGEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102717726	OEGTYJXQBZEYCM-LFVOPCPISA-N	418.405	3.396	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)CO)cc1	225644123	CGOCPOQNRPWDFA-FGTMMUONSA-N	406.301	3.200	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Cl	408817232	ZZLFVBFTSNIIKN-SFQUDFHCSA-N	424.840	3.417	30	40	HGEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2247823	KIRPCXRKBAMTKG-RWPZCVJISA-N	421.464	3.374	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c1	5799906	WJRRYGKHFIZPOS-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1OC	6406214	SHWGLPQMINNPLX-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1cccc(C#N)c1	10353821	SFTLLYBXNVNESC-FQEVSTJZSA-N	421.478	3.212	30	40	HGEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(F)cc1)C2=O	20533507	AERNUWZUVJMTDM-MOSHPQCFSA-N	401.434	3.242	30	40	HGEB	
N#Cc1c(F)cccc1N1CCN(CC(=O)Nc2ccccc2C(F)(F)F)CC1	57634781	BYCBESZXXRUNAV-UHFFFAOYSA-N	406.383	3.477	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	102622344	PHSPKNPGSNJERP-NHFXJNLRSA-N	423.469	3.358	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C	102873921	NBFHTNCTGSMPAT-MRJHHRETSA-N	415.449	3.416	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	104179896	JYLKUQSNCRJJEA-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	408901555	GJGRCDUOIRSGFZ-UKTHLTGXSA-N	406.891	3.116	30	40	HGEB	
COc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c(OC)c1	4041291	PYZUUCLSGNMZDV-VQHVLOKHSA-N	413.470	3.296	30	40	HGEB	biogenic
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]2C12CC2	4832027	BOJFYWGNTGZTQG-CIRGIJSOSA-N	403.394	3.386	30	40	HGEB	
O=C1N[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccc(Br)cc2)=C1O	5446511	YQHUBFKLKIYVPI-AWEZNQCLSA-N	403.188	3.223	30	40	HGEB	
COc1cc2c(cc1/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1)O[C@H](C)C2	6606568	WKMDPUAOJUVVCG-SBJJXXPASA-N	406.438	3.280	30	40	HGEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Br)cc2)[nH]c1=O	16687743	SNVLZZFLAFDLHN-UHFFFAOYSA-N	421.272	3.161	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237443	INPQDMIJAYNMKM-QFIPXVFZSA-N	406.526	3.324	30	40	HGEB	
N#Cc1c(CCCNC(=O)c2cc(-c3ccco3)on2)nn(-c2ccc(F)cc2)c1N	25165006	DKFRHDUIENATCZ-UHFFFAOYSA-N	420.404	3.076	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639127	RAALAXABLWHJJV-DBOZTHHTSA-N	404.916	3.271	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC	409207869	BRZWRSREOKFNHU-GPLLRDDGSA-N	403.456	3.085	30	40	HGEB	
CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	4706243	ZMUYLMWCKGEYRU-JSIIKIRASA-N	418.530	3.007	30	40	HGEB	
COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cccc(C(C)=O)c2)C(=O)N1C	4820334	PBOXDOZZSXWPEA-GLEDVZQVSA-N	411.483	3.488	30	40	HGEB	
C=CC[C@]1(CO)C[C@@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@H]1O	4831332	AKACFWMKYJMPSU-AGRMQMGNSA-N	420.546	3.123	30	40	HGEB	
N#CCSc1ccccc1NC(=O)COC(=O)c1ccc(CN2CCCC2=O)cc1	9812824	QKNGREDJLOSXJQ-UHFFFAOYSA-N	423.494	3.220	30	40	HGEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102647669	FFVCHWSYPFFTMT-YRMZEZPQSA-N	412.511	3.415	30	40	HGEB	
COc1ccccc1C/N=C/[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408531533	GZOLQNXIKFOTQL-SWKNLOBNSA-N	419.359	3.184	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2c(C)cc(Br)cc2C)c(=O)c1C#N	408598734	AHOXZEWPMVTWKN-UHFFFAOYSA-N	418.291	3.193	30	40	HGEB	
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccccc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C12CC2	408726859	VNDLKEHDUKVKQH-RDYQWHHSSA-N	403.394	3.386	30	40	HGEB	
N#CCCN(C(=O)COC(=O)COc1ccc(Br)cc1)c1ccccc1	3300957	HLKXWALFZCSBCF-UHFFFAOYSA-N	417.259	3.318	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC	3667717	QUXNDWUAHZVWEJ-LCYFTJDESA-N	411.321	3.490	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1Cl	5576888	BMBMKUVWTAKSBS-WOOAAIBNSA-N	414.889	3.332	30	40	HGEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1O	9971067	UPTQPZOMWNXZDI-OAHLLOKOSA-N	419.279	3.413	30	40	HGEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1	19973899	VCXMGMUSWNPPNW-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccc(F)cc1	20309193	WWSHAYZVGFXWCD-SFHVURJKSA-N	418.852	3.325	30	40	HGEB	
N#Cc1ccc(CN2CCCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1	28961991	GHSKXVZFLWTETM-UHFFFAOYSA-N	406.534	3.016	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)Nc1ccc(F)cc1)OCO3	35311912	GCWMYXQHSULTCK-UHFFFAOYSA-N	409.446	3.373	30	40	HGEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O	409288079	CLCKJCPFOXJHTF-UHFFFAOYSA-N	415.291	3.375	30	40	HGEB	
CCCCO[C@@H]1Oc2ccccc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137687	OXROVPVGEFBIAR-ALQCXSEESA-N	402.472	3.071	30	40	HGEB	
COc1cc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc(OC)c1OC(C)=O	2259337	AFTPWGJPFQCEQN-YSURURNPSA-N	420.425	3.011	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccncc1	5799401	MNSAJYOVKWOIFA-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
C[C@]1(c2cccc3ccccc23)NC(=O)N(CC(=O)Nc2sccc2C#N)C1=O	8718655	NPJVQDPMYCCOJN-OAQYLSRUSA-N	404.451	3.179	30	40	HGEB	
C=CCN1C[C@@H](C(=O)N2CCC(c3nc4ccccn4c3NC(C)(C)C)CC2)CC1=O	12087458	VSMJYGUBLVKWCK-SFHVURJKSA-N	423.561	3.285	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CCn2cnc3ccccc3c2=O)n(Cc2ccco2)c1C	14112038	QHGCOCJZOXOLLK-UHFFFAOYSA-N	415.453	3.357	30	40	HGEB	
COc1cc2nc(SCC#N)n3nc(-c4ccc([N+](=O)[O-])cc4)nc3c2cc1OC	20216184	DBARKQPVBJYNMF-UHFFFAOYSA-N	422.426	3.486	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20230459	SISCMRJTOSCCCS-OAQYLSRUSA-N	406.482	3.391	30	40	HGEB	
Cc1ccc2c(CC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)coc2c1	35459545	HVYKOCVSBVEDJD-UHFFFAOYSA-N	411.483	3.393	30	40	HGEB	
C#CCNC(=O)c1ccc(NCC2(c3cc(Cl)ccc3OC)CCOCC2)nc1	72281434	WUIZNHSMNHLHAI-UHFFFAOYSA-N	413.905	3.267	30	40	HGEB	
CO[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@H](CNC(=O)OC(C)(C)C)C1	96005726	JBIDEDUYYJDQAF-KBPBESRZSA-N	414.428	3.481	30	40	HGEB	
COc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1OC	96515381	ZRANHPGZDJSMQT-VCHYOVAHSA-N	423.450	3.250	30	40	HGEB	
COc1ccc(NC(=O)COc2c(Br)cc(/C=N\O)cc2OC)cc1	105956757	FBRPFLHUOAWDIP-OCKHKDLRSA-N	409.236	3.292	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccccc3)[C@]2(C=O)NC(=O)OC(C)(C)C)cc1	218053099	VHOKFUOHKAMLTC-JQVVWYNYSA-N	415.511	3.397	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1Cl	409214484	XXSWLLSZMUBTHS-WJDWOHSUSA-N	424.906	3.094	30	40	HGEB	
C#CCN1C(=O)S[C@@H](Cc2cc(OCC)c(OCC)cc2Br)C1=O	1409403	HATGYIZCSYTOPY-HNNXBMFYSA-N	412.305	3.486	30	40	HGEB	
Cc1cccc(/C=N/N2CC(=O)N3[C@@H](Cc4c([nH]c5ccccc45)C3(C)C)C2=O)c1	2096504	PMMQZLJFSWUJHN-HMHIXTCJSA-N	400.482	3.341	30	40	HGEB	biogenic
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(OC)c(OC)c1	2487301	HTDIBVVLGLSWGB-SJCJKPOMSA-N	402.472	3.082	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OCC)c2)C(=O)NC1=S	4723867	WQAHCELDYKHNPN-MDWZMJQESA-N	408.907	3.339	30	40	HGEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O	6793322	SEUVJJIZRGLOPN-IBGZPJMESA-N	403.438	3.444	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1	13728593	GPPMYFYTKVGQKL-NRFANRHFSA-N	419.481	3.316	30	40	HGEB	
N#CCCN(C(=O)CN1CCC(C(=O)Nc2ccccc2O)CC1)c1ccccc1F	15042986	IOUWYWREEUPAFI-UHFFFAOYSA-N	424.476	3.129	30	40	HGEB	
COc1ccc(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)cc1OC	20573473	HQSVJEUDXNOCNK-BKUYFWCQSA-N	424.497	3.081	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccc(CN2CCOCC2)cc1	29933946	APPUVODSRSRUSF-UHFFFAOYSA-N	404.470	3.013	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506392	XDLUJSXMUMNTQX-QURIBOAPSA-N	420.478	3.353	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	32506694	YDQMCSPEDPSNQI-QSDHIIRHSA-N	414.552	3.148	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101317116	UHQMCWKMCYSRSR-XTPAXOCXSA-N	408.589	3.459	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318056	UZSOSKUMFLYYIG-XJUSPUEMSA-N	400.525	3.219	30	40	HGEB	
COc1ccc(-n2c(=O)[nH]c(O)c(/C=N/c3ccc(Cl)cc3Cl)c2=O)cc1	101589239	JZCUOBMKFZFQTD-ZVBGSRNCSA-N	406.225	3.297	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1	102885889	NHUSNMGSSKTKRA-ZFGYKHQWSA-N	423.465	3.174	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc3c(c2)OCO3)cc1	409402834	GGKMHMZPHZNEKA-KLDKWKSESA-N	416.433	3.135	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(-c2cccc(F)c2)c1C	9376907	FKNNNIBGLSGJDK-UHFFFAOYSA-N	411.466	3.157	30	40	HGEB	
C/C=C/c1ccc(OCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c(OC)c1	14185109	GWINRHPIXXWYHQ-ONEGZZNKSA-N	405.498	3.323	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1	15228148	LBBMUPKRLNLZOC-CEDSOCQSSA-N	410.429	3.324	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccc(NC(=O)C2CCCC2)c1	70010234	SGWUZLKLHQHADL-UHFFFAOYSA-N	420.513	3.241	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(F)c3)nnc12	3259620	QEVWAGBHATWOIR-UHFFFAOYSA-N	409.446	3.100	30	40	HGEB	
Cc1ccc(-n2c(=C(C#N)C#N)s/c(=C\c3c(F)cccc3Cl)c2=O)c(C)c1	6426244	DTTOYXZNALPUKZ-OCKHKDLRSA-N	409.873	3.335	30	40	HGEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1	6463142	LOTYKXDLTODPCP-CIAFOILYSA-N	402.476	3.390	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc1	10545693	BXICABBPRLJASD-QGZVFWFLSA-N	424.526	3.047	30	40	HGEB	
NC(=S)/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccccc1Cl	17211967	XOPCLDNNUHWGRY-LJGKHRNASA-N	407.282	3.409	30	40	HGEB	
CCOC(=O)c1sc(N)c(C#N)c1CN1C[C@H]2[C@@H](c3ccccc3)N(C)C[C@H]2C1	72305190	IUFBFCXCBJDTAV-KVSKMBFKSA-N	410.543	3.113	30	40	HGEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccnc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102595833	GSTUUDFTKSUHNI-SELCWUDQSA-N	405.366	3.205	30	40	HGEB	
CC/N=C1/S/C(=C/c2cc(Br)c(O)c([N+](=O)[O-])c2)C(=O)N1CC	408930102	SDBWLLOLPBGEIK-KTWKVWFASA-N	400.254	3.375	30	40	HGEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N3)cc1OC	4189672	PONYAAVWWDASGV-FQEVSTJZSA-N	403.442	3.379	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccncc3)ccc2O1	6694142	IBJSSLZMMNXSDI-XQAUZQBESA-N	420.465	3.162	30	40	HGEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1	12853317	QPTFSYDTLRYKDE-UHFFFAOYSA-N	420.556	3.243	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(N4CCCC4)c([N+](=O)[O-])c3)CC2)cc1	15742240	NXXGPQHDKNFRBJ-UHFFFAOYSA-N	419.485	3.025	30	40	HGEB	
COC(=O)COc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20195800	LUZQJXDSXKYPOK-FOKLQQMPSA-N	422.865	3.041	30	40	HGEB	
COc1ccc(CCNC(=O)Nc2cc(C#N)c(Br)cn2)cc1OC	97164573	LAESCAAQIPTHIB-UHFFFAOYSA-N	405.252	3.097	30	40	HGEB	
C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nnc(C)s1	4736431	SQNKKNNESSUJOQ-LBPRGKRZSA-N	416.532	3.322	30	40	HGEB	
CCN/C(=N\c1cccc(F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	5471677	HLZMIUUSXSJTPR-INIZCTEOSA-N	415.446	3.186	30	40	HGEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2cccc3ccccc23)C1=O	13573814	SGKJCTDQGRNOGD-NKFKGCMQSA-N	418.438	3.006	30	40	HGEB	
Nc1nc2n(n1)[C@H](c1ccc(C(=O)O)cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18200603	DPMHHHVATBCLGI-SJKOYZFVSA-N	407.455	3.036	30	40	HGEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccnc2)C1	19014228	ZDZJQGXMBFMRIU-AREMUKBSSA-N	410.521	3.328	30	40	HGEB	
COCCCn1c(C)cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c1C	21243839	ISLJUBFQHKISFS-UHFFFAOYSA-N	411.458	3.033	30	40	HGEB	
COc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318740	LSVJOVRKUPKVMV-XJUSPUEMSA-N	422.572	3.267	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1	102897336	QYSXOYURWSVVNF-NHFXJNLRSA-N	410.470	3.185	30	40	HGEB	
N=c1c2c3c(sc2[nH]c(=O)n1/N=C/c1ccc(Br)cc1)CCCC3	104883441	MZCCAAGSAYQVEP-CTQNPOEISA-N	403.305	3.394	30	40	HGEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(N2CCC[C@H](C)C2)c([N+](=O)[O-])c1	108861340	AWZFGUUMPQBYAI-YCRPNKLZSA-N	416.478	3.042	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)c1	408623823	ZNWOJVZFIUDZBP-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
Cn1ccnc1Sc1ccc(/C=N/N=C2\C(=O)Nc3ccccc32)cc1[N+](=O)[O-]	6651327	YPZXERCHVVCXOU-SRZZPIQSSA-N	406.427	3.255	30	40	HGEB	
COc1ccc(Cc2nnc3n2N(C(C)=O)C(c2ccccc2)=C(C(C)=O)S3)cc1	9712828	AWTFHMIBKNYXTG-UHFFFAOYSA-N	420.494	3.426	30	40	HGEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OC	12111591	YTDJWVBPGAVNBY-NRFANRHFSA-N	421.449	3.212	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl)c1ccccc1	32503649	RWYYTINOTQEEOP-GFGLJSBJSA-N	420.943	3.251	30	40	HGEB	
CC[C@@H](NC(=O)CCc1c(C)nc2c(C#N)cnn2c1C)c1ccc2c(c1)OCCO2	40156975	HUPYQPNSICXLNQ-LJQANCHMSA-N	419.485	3.189	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1ccccc1)C3=O)CN(CCCN1CCOCC1)CO2	96600538	BCNNTKRYQAVRKK-HYARGMPZSA-N	420.509	3.485	30	40	HGEB	
COc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	852729	PENPNERYCSETMP-VUUXHMSQSA-N	409.441	3.445	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4OC)nc3C#N)CC2)cc1	6757097	WSBVWYRXZDLZLA-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccnc2)cc1F	16736496	AVDYJLJQLXPGPF-FQEVSTJZSA-N	419.412	3.403	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1	16944233	WKTMFMOYMILZJT-FQEVSTJZSA-N	411.454	3.324	30	40	HGEB	
CCc1cccc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N(C)C(C)C)c(C#N)c32)c1	25463624	TZCOKBAYTMQDEY-UHFFFAOYSA-N	415.501	3.294	30	40	HGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	102482677	FIPSOXDBDMSCHZ-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(F)cc1	408531847	HHSPARNFSHYQGW-AWEZNQCLSA-N	404.195	3.190	30	40	HGEB	
Cc1ccc(C)c(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCC4)C2=O)c1	408532020	PIYGPMXDWLBJKL-XNTDXEJSSA-N	406.467	3.304	30	40	HGEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408534891	MVFXOMMLKFDVPU-UOVKNHIHSA-N	404.264	3.035	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@H]3C2=O)cc1	409369481	OSOSCDANLAGIKI-ZKKFKWFVSA-N	421.412	3.343	30	40	HGEB	
CC1(C)OB(c2cc(I)ccc2Br)OC1(C)C	642814476	JKNRVYABWUHNNX-UHFFFAOYSA-N	408.870	3.353	30	40	HGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Cl)ccc21	5427641	OLVBSKSOQOBAAU-HXUWFJFHSA-N	416.817	3.250	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccn2)cc1	5799483	FMLJWDIMCKVBHR-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
C[C@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(C#N)c1	9377617	IKYAHXKRTPZMNY-ZDUSSCGKSA-N	416.466	3.100	30	40	HGEB	
C[C@H](O/N=C/c1ccc(-n2cncn2)cc1)C(=O)N1CCC(Cc2ccccc2)CC1	12777524	QSRYWSFQGGBQFK-FQNOVECQSA-N	417.513	3.488	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639119	AODZHPWFZQBJNL-IIZPDRCKSA-N	404.916	3.127	30	40	HGEB	
O=[N+]([O-])c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2)cc1	59401639	GWVQHFVOOUCTRM-KGENOOAVSA-N	411.439	3.486	30	40	HGEB	
C#CCOc1cccc(CN2CCN(c3ccccc3[C@@H](O)c3ccccn3)CC2)c1	72340692	IJXHBXPAEDFLTG-AREMUKBSSA-N	413.521	3.498	30	40	HGEB	
CC(C)CCN1C(=O)[C@]2(NN(CCO)/C(=N/c3ccccc3)S2)c2ccccc21	89821207	BQUXOYMVXOALAD-VFJWVMJUSA-N	410.543	3.466	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)cc1	408626062	KWTSZZWDJNBGMA-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
COCCn1c(C)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1C	409300518	ZJOWBSAEQRAIEW-UHFFFAOYSA-N	417.307	3.414	30	40	HGEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)n1-c1ccccc1	2620348	HNGXZFCOWKACTO-UHFFFAOYSA-N	421.482	3.127	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cccnc1	5799399	WALLIZSZLAECFW-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
CCOc1ccc(-n2c(=O)[nH]c(O)c(C(=O)/C=C/c3ccc(Cl)cc3)c2=O)cc1	9360286	BUOYLQMIFYYKCP-LFYBBSHMSA-N	412.829	3.180	30	40	HGEB	
COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(OC)cc2)CS3)cc1	13693264	JAHSBDVPBLYHCJ-UHFFFAOYSA-N	406.467	3.326	30	40	HGEB	
CCN(CC)C(=O)CN1C(=O)/C(=N/OC(=O)c2ccccc2Cl)c2ccccc21	30836398	UWBBJNKEEZHJIO-FCDQGJHFSA-N	413.861	3.116	30	40	HGEB	
CN1/C(=C\C(=O)CN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)C(C)(C)c2ccccc21	32666265	KHGUGXCLQZZDCU-GLISRPLSSA-N	415.493	3.261	30	40	HGEB	
CNC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2F)N(Cc2ccccc2F)C1=O	32803683	OKGWZFTXNUNOQY-KGWRKDBXSA-N	407.417	3.372	30	40	HGEB	
CCOc1ccc(NC(=S)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	35461955	OEMJTFTUSOFAFQ-UHFFFAOYSA-N	418.544	3.365	30	40	HGEB	
N#Cc1cccnc1N1CCN(C[C@@H](O)Cn2c3ccccc3c3ccccc32)CC1	97098902	UNUNUKOPIUAUTK-HXUWFJFHSA-N	411.509	3.244	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311871	ISWDBUYYZKHYOJ-ZJJJRPFJSA-N	407.344	3.395	30	40	HGEB	
COc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)OC(C)C	408601116	ILVBKOOIAAIWKL-MTJSOVHGSA-N	401.488	3.346	30	40	HGEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)o2)c1	408729983	MJEXRNSJDRCESQ-JJFYIABZSA-N	412.381	3.067	30	40	HGEB	
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O	2663186	OMZVQJSWUUBMQU-FKIZINRSSA-N	402.882	3.287	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cn3cnc4ccccc43)c2C#N)C1	3293125	ZPUMRBASRNCTJM-ZDUSSCGKSA-N	408.483	3.276	30	40	HGEB	
CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182991	PLHQUIQVAXGJFD-UHFFFAOYSA-N	404.470	3.103	30	40	HGEB	
Cc1cccc(-n2ncc3c2ncn2nc(CO/N=C\c4ccc(F)cc4)nc32)c1	5219013	NCCNOLUDIDLPSN-MRUKODCESA-N	401.405	3.461	30	40	HGEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1ccc([N+](=O)[O-])cc1	9019807	BPEIMULDZQFYJN-NKFKGCMQSA-N	424.413	3.002	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	17858933	ZVNLVWZPXSDVTD-VFOOBRQFSA-N	401.419	3.145	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1	49547038	GPSADSKECIGGDQ-MRXNPFEDSA-N	402.248	3.454	30	40	HGEB	
CCOC(=O)/C(O)=C/C(=O)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(OC)cc1	100928994	KSPJIWSOJILAPO-LVSKKATPSA-N	423.421	3.169	30	40	HGEB	
O=C1C(=O)N(c2nncs2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102800179	ROKFBANSEJTBBA-MNWMYKRDSA-N	414.424	3.134	30	40	HGEB	
CCOc1c(Br)cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1OC	959409	FEWHHVHIHDCNCO-MRXNPFEDSA-N	419.279	3.470	30	40	HGEB	
Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cn(C)nc2C)s1	2732401	DRVAJUPGXFXEKX-CYBMUJFWSA-N	408.409	3.404	30	40	HGEB	
O=S(=O)(N/N=C/c1ccc(OC(F)F)cc1)c1ccc(Br)cc1	3226669	PCPQHYCMVHLPSA-GIJQJNRQSA-N	405.220	3.363	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(O)cc3)n2)cc1	4888619	GZNPUNBLLSKMIS-YBFXNURJSA-N	402.501	3.212	30	40	HGEB	
CCOC(=O)C(C(=O)OCC)C(C)(C)/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	6544840	KAXGOGFCVGBBGH-YBFXNURJSA-N	424.410	3.059	30	40	HGEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267805	LFVUXMWRWMGONN-CYBMUJFWSA-N	404.392	3.475	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(OC)cc2)cc1	16737194	SQFHONBJYUXZDZ-HXUWFJFHSA-N	411.454	3.055	30	40	HGEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc4ccc(=O)oc4c1)N(C)CC3)OCO2	20112946	HARQAATWAXWOOX-SFHVURJKSA-N	419.433	3.142	30	40	HGEB	biogenic
Cn1ncc2c(SCC(=O)[C@@H](C#N)c3nc(-c4ccccc4)cs3)ncnc21	32777274	OSZBICAWBUDWAH-CYBMUJFWSA-N	406.496	3.455	30	40	HGEB	
COC(=O)c1nn(-c2ccc(F)cc2)c(=O)c(C#N)c1/C=C/Nc1ccc(OC)cc1	100281737	HPJYSSPTEPBDOR-VAWYXSNFSA-N	420.400	3.121	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)C=O)cc1	225644019	CDPNNEAPGCJZSD-OKZBNKHCSA-N	404.285	3.406	30	40	HGEB	
CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OC)=C(N)OC2=C1C(=O)CCC2	409132472	ZZTMLYRJHSHPIT-HNNXBMFYSA-N	422.275	3.312	30	40	HGEB	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	2382045	QLIIKCMWWXMVBA-UHFFFAOYSA-N	406.463	3.204	30	40	HGEB	
COc1cc(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1O	6905962	DNEXDAZYONEIEW-FRKPEAEDSA-N	411.168	3.426	30	40	HGEB	
Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccccc2O)NC1=O	7109701	ZZTFSALRZGLHTP-CTJICSLTSA-N	416.890	3.304	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c([nH]n(-c3ccccc3)c1=O)N2	95483063	OGIFWKMHCSQLGM-IBGZPJMESA-N	401.422	3.459	30	40	HGEB	
CCCCCCCCN1N=C(c2ccccc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	96018711	RCDUXVUGVFSSEO-UHFFFAOYSA-N	422.533	3.019	30	40	HGEB	
CC1=NN(c2ccccc2)C(=O)[C@H]1C(C#N)(C#N)[C@@H]1C(=O)N(c2ccccc2)N=C1C	100998458	RJGPKMSLXOTRIZ-PMACEKPBSA-N	410.437	3.098	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	101062533	OBFVVCPTLCHCEH-DPEHCCBOSA-N	417.215	3.409	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(OC)c2)cc1	102874805	LHSKBOMDAUCTKR-BARGBQKOSA-N	423.465	3.305	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(OC)c1O	106756148	UCCLIWCSUWEHBU-ATVHPVEESA-N	416.499	3.178	30	40	HGEB	
COc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408529344	CRNZFUGZLPAUKB-CYBMUJFWSA-N	416.231	3.059	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1Cl	408570014	YAYUSNMVHZDALJ-FSODHHQYSA-N	413.861	3.473	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(OCC)cc2)S(C)(=O)=O)cc1	408616009	DWUOWINSJAYOAS-MRXNPFEDSA-N	418.515	3.443	30	40	HGEB	
N#CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	786674	CSLGZRJQAJFRNX-BOPFTXTBSA-N	404.813	3.485	30	40	HGEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(Cl)c([N+](=O)[O-])c1	12403886	GBJYOXFTCRARRQ-CYVLTUHYSA-N	402.754	3.347	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1	19014290	BLHPOIAUGKHWDZ-YTQUADARSA-N	419.451	3.490	30	40	HGEB	
COC(=O)c1cccc2c1CCCN2C(=O)CCCOc1ccc(C#N)cc1OC	40132556	LOWRSWIDLXQLHP-UHFFFAOYSA-N	408.454	3.492	30	40	HGEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C(N)=O)cc1	100149718	XYZZFFCPYGOMIO-ULJHMMPZSA-N	404.455	3.100	30	40	HGEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(N(C)C)cc1	409409749	WSRKOWBTAHAFCM-KLDKWKSESA-N	402.498	3.301	30	40	HGEB	
COc1cc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)ccc1OCC#N	2091775	MEXRQFSQIRGVSY-MDWZMJQESA-N	418.236	3.366	30	40	HGEB	
C=CCc1ccc(OC[C@H](O)Cn2c(C)nc3cc4c(cc32)OCCO4)c(OC)c1	12766422	DLGAINUTZHNIBT-QGZVFWFLSA-N	410.470	3.293	30	40	HGEB	
COc1cccc(-n2c(=O)/c(=C/c3ccsc3)s/c2=C(/C#N)C(=O)C(C)(C)C)c1	96851445	IZVYEKZPAMIFGL-AFNUQOHCSA-N	424.547	3.087	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(Br)c3)C2=O)cc1	408529339	CQZMECQCNVKJPO-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
CN(Cc1ccccc1)C[C@H](O)COc1cc(C#N)ccc1I	619588337	ABTNJOHFFJCOQQ-INIZCTEOSA-N	422.266	3.035	30	40	HGEB	
O=C1C(Cl)=C(N2CCC[C@H]2C(=O)NCc2ccccc2F)C(=O)c2ccccc21	1390307	UCJSGZCGCZZROR-KRWDZBQOSA-N	412.848	3.436	30	40	HGEB	
N#CC1(NC(=O)COC(=O)COc2ccc(C(=O)c3ccccc3)cc2)CCCCC1	5984237	QNTJCPBOQBNUKV-UHFFFAOYSA-N	420.465	3.182	30	40	HGEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc(OC)c1O	6639659	GYEKBCOVHCITPV-BJMVGYQFSA-N	417.483	3.090	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1	11914452	XBYGHCKLQRLVQB-HXUWFJFHSA-N	411.429	3.351	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	20229206	QVBBYZXVQNJNCI-OAQYLSRUSA-N	424.497	3.234	30	40	HGEB	
CCN(CC(=O)Nc1ccccc1C(F)(F)F)S(=O)(=O)c1ccccc1C#N	22457831	SYQCCYRONPFDAF-UHFFFAOYSA-N	411.405	3.226	30	40	HGEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)[C@H]2CC(=O)N(c3ccccc3OC)C2)n1	52778636	XAKXVHLTZXOZCV-ZDUSSCGKSA-N	407.430	3.130	30	40	HGEB	
CCS(=O)(=O)Nc1ccccc1C(=O)Nc1cccc(C#Cc2ccccn2)c1	58003202	XORKBPCYSYKJQS-UHFFFAOYSA-N	405.479	3.495	30	40	HGEB	
N#CCCN(C(=O)COC(=O)[C@H]1CCCN1c1nccs1)c1cccc(Cl)c1	97164509	QJDTYMCJYOMPHO-MRXNPFEDSA-N	418.906	3.255	30	40	HGEB	
N#C[C@]1(N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242687959	VBBHDRAUXTYMDC-XHSDSOJGSA-N	411.708	3.263	30	40	HGEB	
CN(C)c1c(F)c(F)c(/C=N/n2cnc3c([nH]c4ccccc43)c2=O)c(F)c1F	2275601	RGUCBCDIJXHMKY-JRXWSOMVSA-N	403.339	3.382	30	40	HGEB	
CCN1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)CC1	4310186	KKTOITAISCXMHG-GOSISDBHSA-N	407.518	3.255	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(C)C)cc1	5565256	QYFFMLYRBVDKDQ-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
C/C(=N/OCc1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1)c1ccccc1	6759670	VHPPSPVYJJHOOW-QQXSKIMKSA-N	405.506	3.198	30	40	HGEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1	9933829	MFGQXHVFASIFHK-UWPAOYMWSA-N	418.222	3.498	30	40	HGEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCC(=O)O	19904640	VOYFRXGXZLYACA-GOSISDBHSA-N	415.829	3.402	30	40	HGEB	
C=CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(COC)nn2c1C	39963880	GRCHZGWKGWRWGJ-UHFFFAOYSA-N	417.263	3.351	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCC(c2ccc(O)cc2)CC1	47432513	RASJXHUKGGMRBU-UHFFFAOYSA-N	403.486	3.262	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1	64988710	YZPYJVVQNSAFEG-FQEVSTJZSA-N	416.499	3.116	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2C(F)(F)F)C1=O	408529226	CLUAQIONKVXIDF-LLVKDONJSA-N	405.332	3.316	30	40	HGEB	
CCOc1cc([C@@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)ccc1OCc1ccccc1	408731730	PKZKQQUIJXITQN-NRFANRHFSA-N	424.457	3.309	30	40	HGEB	
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)cc1OCC#N	408855417	DEAVJHJYBCIOCN-UOWSXMIYSA-N	410.293	3.282	30	40	HGEB	
O=C1CSC(N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)=N1	3073053	AJYFXOVTMAHYNR-DJKKODMXSA-N	418.272	3.221	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CCC3	3267061	NLXUDIHLYRYJDL-UHFFFAOYSA-N	403.573	3.483	30	40	HGEB	
O=C(C[C@@H]1S/C(=N\c2ccc3c(c2)OCCO3)NC1=O)Nc1ccccc1Cl	3374638	HDVLIHVCWSYOHW-INIZCTEOSA-N	417.874	3.359	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cc(OC)ccc1OC	6238824	FKMIITIFMDFMSH-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
CCOC(=O)[C@@H](C(N)=O)C1=Nc2ccccc2N/C1=C\C(=O)c1ccc(Cl)cc1	6403496	CLEIEUYXXXLKGM-MUMAZLPKSA-N	411.845	3.269	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	13555134	VAALHCITPYDXEV-OVGZCAFISA-N	420.943	3.184	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2c(NCCC)nc3c(C)cccn3c2=O)SC1=S	13810061	MPVOBEVWIKIPIQ-KAMYIIQDSA-N	400.529	3.212	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1	15919967	FIXVTBQUUULECI-INIZCTEOSA-N	420.234	3.159	30	40	HGEB	
COCCOc1cc(-c2noc([C@@H]3CCCN3Cc3ccc(C#N)cc3)n2)ccn1	35424765	JFHLZGBZYMQDOG-IBGZPJMESA-N	405.458	3.366	30	40	HGEB	biogenic,in-vitro
CCCCCCC[C@@]1(C)NC(=O)N(C[C@@H](O)COc2cccc(C(C)=O)c2)C1=O	96018750	DVCHDWXRKOHMDV-XMSQKQJNSA-N	404.507	3.300	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc([N+](=O)[O-])o2)sc2cc(Br)ccc21	100875282	LLECLGYFQLFRRV-ICFOKQHNSA-N	406.217	3.341	30	40	HGEB	
C#CCn1/c(=N\C(=O)c2cccc(OC)c2OC)sc2c(OC)ccc(OC)c21	101034604	AOVLNNNGFINMJW-QURGRASLSA-N	412.467	3.112	30	40	HGEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	107916262	NAAKTBXIAPGVJR-JADBYPSVSA-N	404.422	3.264	30	40	HGEB	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)[C@H](O)[C@@H]3O[C@]312	2054634627	IXZHDDUFQVXHIL-UNKOFBBRSA-N	400.515	3.229	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(F)cc1	4789426	RVGWJOXGNATDKJ-OEPMTFCVSA-N	415.461	3.390	30	40	HGEB	
CC(C)[C@@H]1S/C(=N\N=C\c2ccc(OS(=O)(=O)c3ccccc3)cc2)NC1=O	6049974	SGQPCATWZXFZAV-RONKMWSCSA-N	417.512	3.032	30	40	HGEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)cc1	7686157	IBTWBERNSFDXLR-UHFFFAOYSA-N	404.488	3.039	30	40	HGEB	
Cc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	11907306	VNHSCJLCNLMYLP-LTDXQCTPSA-N	400.953	3.296	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@H]2c2nc3ccccc3[nH]2)c1	12603121	ISHBKOUPYMDFKB-IBGZPJMESA-N	410.499	3.005	30	40	HGEB	
C=C(C)CN(CC)S(=O)(=O)c1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1	12975401	IETAALXBWOYITN-UHFFFAOYSA-N	402.303	3.126	30	40	HGEB	
Cc1cccc(C)c1N1C(=O)C[C@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O	13577319	VBRARHXQYMRLLW-INIZCTEOSA-N	417.494	3.326	30	40	HGEB	
C=CCn1cc(CN2CCC[C@@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)c(C)n1	19552283	KYEKDCHGZDTFCH-OAHLLOKOSA-N	408.955	3.209	30	40	HGEB	
COc1ccccc1N1CCN(C/C(O)=N/c2nnc(C3CCC3)s2)[C@@H](C)C1=O	19658422	YIMJDMSGKDZLOI-ZDUSSCGKSA-N	415.519	3.140	30	40	HGEB	
C=CCN(CC=C)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C(C)C	32829517	ANGRSARWDSRUES-OAQYLSRUSA-N	416.522	3.178	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	59410298	ZIAHOSBBOSKRBE-PTHIUPCUSA-N	410.558	3.334	30	40	HGEB	biogenic
CCC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	118918909	VGZRXZORRFZAKE-RZSMDYNJSA-N	416.489	3.416	30	40	HGEB	
O=C1COc2ccc(C(=O)/C(=C(\S)Nc3ccc(F)cc3)[n+]3ccccc3)cc2N1	3289357	WSCBICOFUALHHX-UHFFFAOYSA-O	422.461	3.495	30	40	HGEB	
CNC(=O)N(O)[C@@H]1N(/N=C/c2c(O)ccc3ccccc23)C(=S)SC1(C)C	4795087	CISJNYGNEQZDIY-VYXQJKENSA-N	404.517	3.348	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccccc1F	4944982	DKUMHQCGNVVKDI-OYYNGEPBSA-N	415.461	3.392	30	40	HGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N/N=C(\C)c3ccccc3)S2)cc1	5006785	VKDPCIIZLKPHOW-SDCZFJSOSA-N	410.499	3.426	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	6659464	ZUXJUTYZEGQEER-MYLWSRITSA-N	406.573	3.254	30	40	HGEB	
COc1cc(OC)c(C2=CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)c1	10672844	WEKJJTKSQBBAHP-UHFFFAOYSA-N	414.483	3.062	30	40	HGEB	
N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1	12798911	MTFIVUZHXRQJTA-KRWDZBQOSA-N	403.463	3.437	30	40	HGEB	
Cc1cc(NC(=O)CON=C2CCN(C(=O)C3CC3)CC2)ccc1Br	12887017	PDVXRFORVLBUSD-UHFFFAOYSA-N	408.296	3.101	30	40	HGEB	
C=CCN(C(=O)CN1C(=O)N[C@@]2(CCCC[C@@H]2C)C1=O)c1nc2c(s1)CCCC2	36835240	FHHUXGDUUVSMAG-LHSJRXKWSA-N	416.547	3.042	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCOC)cc1OC	102695118	VNJQHSJZVTYITC-LFVOPCPISA-N	415.442	3.063	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCn2ccnc2)cc1)S(=O)(=O)c1ccccc1	224377533	RAWBDHNANRYMRI-UHFFFAOYSA-N	424.526	3.085	30	40	HGEB	
Cc1cccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1	408528347	AZNFDWFOFPLOJQ-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OCC)c2)C1=O	409212174	PUQFYCZWFMLIQU-ATVHPVEESA-N	418.471	3.367	30	40	HGEB	
COc1cc(/C=C/C(=O)OCC(=O)N2CCCc3ccccc32)ccc1OCC#N	7653472	BIEMKTYNNYVUJG-PKNBQFBNSA-N	406.438	3.133	30	40	HGEB	
CN1CCN(/N=C(/S)N=[P@](c2ccccc2)(N2CCOCC2)C(C)(C)C)CC1	25197681	QCAGZLBBCMQPQW-HHHXNRCGSA-N	423.567	3.007	30	40	HGEB	
COc1ccc([C@@H](CNC[C@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1	39936134	WIRSZDUJZMZDFW-XUZZJYLKSA-N	409.530	3.123	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102799965	ADCHSNNWYTYDIP-DPGTYXLWSA-N	408.410	3.196	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102932170	YAJRKBWQTXINPW-HOGKFDNTSA-N	420.509	3.139	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCN(c3ccc(OC)cc3)S2(=O)=O)cc1	225950126	NSWBJFDAVFKRSB-NRFANRHFSA-N	416.499	3.197	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C#N)c2)cc1Cl	226067526	GOOVCTSOWZVWJS-UHFFFAOYSA-N	421.906	3.260	30	40	HGEB	
Cc1cc(C(=O)O)ccc1/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	408856012	PBYTUYLVQVGQLL-CFRMEGHHSA-N	405.454	3.257	30	40	HGEB	
COc1cc(/C=N\N2C(=O)CSC2=S)c([N+](=O)[O-])cc1OCc1ccccc1	409208657	DIBGIZGUOQOGBX-OCKHKDLRSA-N	417.468	3.377	30	40	HGEB	
Cc1c(C#N)c2nc3ccccc3n2c(=O)/c1=C/Nc1ccc(OC(F)(F)F)cc1	5020273	FKYFZXGUFAACNR-LFIBNONCSA-N	410.355	3.495	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccc1F	6198490	FRNFTWIFOHVCJQ-LFVOPCPISA-N	400.425	3.338	30	40	HGEB	
C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)C(=O)Nc1cccc(C#N)c1	9377618	IKYAHXKRTPZMNY-CYBMUJFWSA-N	416.466	3.100	30	40	HGEB	
C=CCn1c(Cn2nnc3ccccc32)nn(CC(=O)Nc2ccccc2C)c1=S	16769638	LFLGCRAVXALLCI-UHFFFAOYSA-N	419.514	3.340	30	40	HGEB	
NC(=O)[C@@H]1CC(C(=O)Nc2cccc(C#Cc3cccs3)c2)=NN1c1ccccc1	30770461	UUPDSEKGRKOFHX-NRFANRHFSA-N	414.490	3.207	30	40	HGEB	
C=CCOc1ccc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I	32192948	LVDFOTFIJJRQPM-OQGNJANVSA-N	414.268	3.388	30	40	HGEB	
C=CCNC(=O)NC(=O)CN(CCOCCCC)c1cccc(Br)c1	72289503	CWIYCWLVORSCCC-UHFFFAOYSA-N	412.328	3.084	30	40	HGEB	
C=CCOc1c(CN2CCC[C@@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC	72394280	VSYAEEHHZYMZDM-QGZVFWFLSA-N	416.543	3.438	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100200089	SSOHBSMLZMYBDC-BZNGMPSISA-N	416.433	3.120	30	40	HGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1CC	100865874	NDFGXBGBNWDOJU-ZIPFOMIPSA-N	423.560	3.082	30	40	HGEB	
Cc1ccccc1N1C(=O)C[C@@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O	113563051	XGSGRAZIMUZXAL-MRXNPFEDSA-N	403.467	3.017	30	40	HGEB	
N#Cc1ccc(Cl)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408536619	SGXQCKPCLFXQTK-AWEZNQCLSA-N	401.209	3.467	30	40	HGEB	
C=CCOc1c(/C=C(/Sc2n[nH]c(CCC)n2)C(=O)O)cc([N+](=O)[O-])cc1OC	408632167	OJAJRIUCPVJQIG-NTEUORMPSA-N	420.447	3.457	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409145308	OCMUYAWPJFWBEB-YHZUESMJSA-N	417.421	3.315	30	40	HGEB	
COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OC	409278618	FAOYSOXOLXNOHI-UHFFFAOYSA-N	402.248	3.367	30	40	HGEB	
COC(=O)CCCCCC[C@H]1[C@H](CC[C@@H](O)C#Cc2ccccc2F)[C@@H](O)C[C@H]1O	504582919	JAQWSGFNEJJFEJ-JQZONJITSA-N	420.521	3.190	30	40	HGEB	
COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)cc1	3549231	IRSRGULRZXHCQC-LEQVUBRHSA-N	420.417	3.280	30	40	HGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC(C)C)cc1	8781295	CBRBHMOSOQEGNF-KRWDZBQOSA-N	413.470	3.352	30	40	HGEB	
O=C(COc1ccc(/N=C\c2cc(Br)ccc2O)cc1)N1CCOCC1	59520243	QUGNXJZFTKEKNL-MTJSOVHGSA-N	419.275	3.143	30	40	HGEB	
N#Cc1[nH]c(=O)n(-c2ccc(OC(F)(F)F)cc2)c(=N)c1/N=C/c1ccc(F)cc1	100938046	VUYYJYJLQKPYKP-OXKZZOIYSA-N	417.322	3.305	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1	102716168	WIXIPGRQZXALCH-MRJHHRETSA-N	424.497	3.493	30	40	HGEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102895159	GLPWKHQPQYMTMH-LFVOPCPISA-N	415.511	3.302	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	220454407	HYQIACYYJZCZAC-ZDUSSCGKSA-N	410.442	3.323	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1	242722871	XXPZGEDOCRPOSH-WAOWUJCRSA-N	401.484	3.089	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1	409357297	IMHREZHHUSGYLB-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@H](c3ccccc3)[C@@H]2C1=O	4601882	QQOPZLXXMIPEGK-LWSSLDFYSA-N	414.529	3.325	30	40	HGEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1c1ccc(Cl)c(C(F)(F)F)c1	8717919	VLNVHFMZPXPCND-UHFFFAOYSA-N	420.778	3.312	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	9056364	CRAOMVRUTBYWOR-NFJKTXFASA-N	424.412	3.345	30	40	HGEB	biogenic
Cc1ccc(C)c(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	13577327	KGXCSFCNWAMPTF-KRWDZBQOSA-N	417.494	3.326	30	40	HGEB	
O=C1N[C@H](c2ccccc2[N+](=O)[O-])C(C(=O)c2ccc(Br)cc2)=C1O	18180280	RBMKVTBHKNUHSS-CQSZACIVSA-N	403.188	3.223	30	40	HGEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	20264776	XPELIZIFTLZBHY-HXUWFJFHSA-N	410.470	3.374	30	40	HGEB	
COc1ccc(OC)c(/C=C2\Oc3c(CN4CCN(C)CC4)c(O)cc(C)c3C2=O)c1	20573739	LPBSNZHXWQAZJX-BKUYFWCQSA-N	424.497	3.081	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639165	LJLROYWCJADQDO-QEFAFFRZSA-N	404.916	3.127	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccc(OC(C)C)cc2)cc1)S(C)(=O)=O	44883317	ZPQDCYMOFOECQQ-UHFFFAOYSA-N	402.516	3.356	30	40	HGEB	
CC(C)CCN1C(=O)[C@@]2(NN(CCO)/C(=N/c3ccccc3)S2)c2ccccc21	89821206	BQUXOYMVXOALAD-RKKARLDVSA-N	410.543	3.466	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	101306532	FKTZCBMLUOHNTI-JDGZLABWSA-N	406.573	3.254	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)o2)cc1	102862066	NSOYCWPEFLZXRZ-MRJHHRETSA-N	424.497	3.040	30	40	HGEB	
O=C1Oc2ccccc2C(=O)/C1=C\NC[C@H](c1ccco1)S(=O)(=O)c1ccccc1	1547201038	QYMNDOHWDOBPRT-XMJIKXADSA-N	423.446	3.070	30	40	HGEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O	3358906	UYMIAQDUZJFUIU-UHFFFAOYSA-N	420.538	3.023	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NC[C@@H]2CCCO2)nc2scc(C3CC3)c2c1=O	3452167	SUULNUGGCTXLRN-OCCSQVGLSA-N	419.572	3.297	30	40	HGEB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1nc2ccccc2c(=O)n1CC#N	5936414	HCYZXQUQCWECIN-UHFFFAOYSA-N	413.437	3.080	30	40	HGEB	
CCCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@@H](C)C3)c2ccccc21	9926758	ODERCYKKGQKVGD-JBEBIEQOSA-N	424.497	3.088	30	40	HGEB	
Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14246859	JBJMQJHPFARFEM-UHFFFAOYSA-N	423.538	3.247	30	40	HGEB	
Cc1cc(C)nc(N/C(=N\C(=O)/C=C/c2ccc(Cl)cc2)NCCc2c[nH]cn2)n1	14729860	ZERAWODJCRTAHB-VMPITWQZSA-N	423.908	3.310	30	40	HGEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1	15513705	JPSMNWYBTFXDIL-XYHOIZSOSA-N	416.890	3.299	30	40	HGEB	
CNC(=O)c1nc[nH]c1/N=C1\SC[C@@](O)(c2ccc(C)cc2)N1c1ccccc1	16949345	FOPTUXXTVVCETJ-VUSVCRIZSA-N	407.499	3.164	30	40	HGEB	
CCN1CCCc2cc(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21	22732722	YPPIZHAVKMVXQI-UHFFFAOYSA-N	410.905	3.282	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1	102643932	ULNZTMCNQLXCLG-JXQDGVRSSA-N	411.429	3.435	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(O)c(/C(=N\Nc3ccccc3)[C@@H](O)c3ccco3)nc2c1	104296361	OJVZCQBOPJQJNB-QUESDIRFSA-N	405.370	3.386	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)(F)F)cc2)N(C2CC2)C1=O)NC1CC1	104480828	CMFFWLCHLLQOBK-WYOZQYPVSA-N	413.421	3.348	30	40	HGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C(C)C)cc1	169708906	ARGWFZYTCMXASJ-CTVDGRRTSA-N	414.498	3.308	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(OC(C)C)c2)S(C)(=O)=O)c1	220108188	XEWXZFDBTXQOID-UHFFFAOYSA-N	418.515	3.443	30	40	HGEB	
O=C(COc1ccc(/C=N/c2ccc(Br)cc2)cc1)N1CCOCC1	409233678	VYOSQERFTBIDGN-FYJGNVAPSA-N	403.276	3.437	30	40	HGEB	
Cc1ccc(-c2csc([C@@H](C#N)C(=O)Nc3ccc4c(c3)C(=O)NC4=O)n2)cc1	505461315	JQJOUXGNEPTPOR-INIZCTEOSA-N	402.435	3.248	30	40	HGEB	
CC(C)c1noc(C2CCN(c3ncc(B4OC(C)(C)C(C)(C)O4)cc3C#N)CC2)n1	2362803217	PAGSKJQYVNFDLF-UHFFFAOYSA-N	423.326	3.143	30	40	HGEB	
C=CCN(CC(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccc(C(C)=O)cc1	7777403	GRAISZCTPAVGRU-UHFFFAOYSA-N	412.511	3.193	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)c(OC)c1	8996640	LGFIEFJYEBLOAS-QGZVFWFLSA-N	403.456	3.077	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1	12418386	NOXWMRACCNEEOE-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
CN1/C(=C\C(=O)COC(=O)c2cccc(S(C)(=O)=O)c2)C(C)(C)c2ccccc21	12610045	HAWVZKMBHZHTNK-MOSHPQCFSA-N	413.495	3.128	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])cn(CC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)c1=O	12855007	BOUABBDFVKUSAT-HXUWFJFHSA-N	422.828	3.187	30	40	HGEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1	19973903	UVVJRJIPNRCGRC-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	20111355	GYITWWJGOHLJSX-WJXVZKHPSA-N	424.585	3.331	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1	20149933	QVQJDNIGSGIPTI-FQEVSTJZSA-N	412.461	3.364	30	40	HGEB	
O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(=O)oc1	101638255	YCQOVWWGYHDXIB-RELWKKBWSA-N	410.227	3.247	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)s1	102498544	SJKDVKDGXBUQBH-GROYHEBESA-N	417.506	3.272	30	40	HGEB	
Cc1c(C(=O)O)cccc1-n1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C	409357966	LCBWZXCVHLKRRY-UHFFFAOYSA-N	416.437	3.398	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C)C(=O)N(C)c3ccccc3)nnc12	3365227	PEMCDVQOEPTYIO-HNNXBMFYSA-N	419.510	3.374	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(C#N)cc3)c2C(=O)OC)C1	4280335	WWGWKTZHBJXFFO-UHFFFAOYSA-N	413.455	3.173	30	40	HGEB	
C=C(C)C[C@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]21O3	4720888	KNHAGVYCOPWNHY-RUEZSYAVSA-N	404.260	3.155	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)ccc1O	5245919	GYRYIMONVUTSFA-ASSNKEHSSA-N	404.426	3.114	30	40	HGEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	9067805	ZAVDZSVJTPOYPP-MRJHHRETSA-N	424.472	3.374	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1	18202707	XMPRRRNINHJNLK-HXUWFJFHSA-N	411.454	3.404	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	20111357	GYITWWJGOHLJSX-WCQONYCWSA-N	424.585	3.331	30	40	HGEB	biogenic
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccc(F)c1	20309188	GQCJEEDRFWKYBC-SFHVURJKSA-N	418.852	3.325	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	32505598	DPVASUMRVSIWEM-BOJWAVRLSA-N	402.488	3.002	30	40	HGEB	
O=C1C[C@@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21	33684536	FXLNDTHFEDSOJP-VLCRHTCISA-N	404.445	3.414	30	40	HGEB	
N#Cc1cccc(COc2cccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)c2)c1	40106634	CSYZXGJFQZLGGZ-UHFFFAOYSA-N	407.451	3.037	30	40	HGEB	
CO[C@H]1CCN(c2nc(C(F)(F)F)ccc2C#N)[C@@H](CNC(=O)OC(C)(C)C)C1	96005727	JBIDEDUYYJDQAF-KGLIPLIRSA-N	414.428	3.481	30	40	HGEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OCC	96193663	DZHNNEVUJYUJPL-WDZFZDKYSA-N	401.200	3.405	30	40	HGEB	
Cn1nc(CC(=O)Nc2nc(-c3cccc(C#N)c3)cs2)c2ccccc2c1=O	501116538	JZNIAIYDYGALTD-UHFFFAOYSA-N	401.451	3.110	30	40	HGEB	
Cc1ccc(C(=O)N2CCCC[C@H]2Cc2ccccc2)cc1S(=O)(=O)NCC#N	553165883	CUIITXQUCVQPPK-FQEVSTJZSA-N	411.527	3.034	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccncc1	13719126	IYGPXVUMLXFMAK-NRFANRHFSA-N	418.497	3.103	30	40	HGEB	
C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc2c(s1)CCCC2	15969130	BJDQAURHORZGBI-HUUCEWRRSA-N	401.532	3.106	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	17820044	NKXPPEADFFCRSU-HFJCDAHVSA-N	422.572	3.267	30	40	HGEB	
N#Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(F)cc32)cc1	49003918	CLUMFYAVYAJWIR-UHFFFAOYSA-N	411.458	3.477	30	40	HGEB	
COc1ccc(Cn2c(SC[C@H]3CO3)nc3cc(OC)c(OC)cc3c2=N)cc1	100330745	MNIGGLRMRSFAHO-OAHLLOKOSA-N	413.499	3.081	30	40	HGEB	
CCOC(=O)c1ccc2c(c1)s/c(=N\C(=O)c1ccc(C#N)cc1)n2CCOC	100872396	UDFKRPMHQTXEMN-LNVKXUELSA-N	409.467	3.139	30	40	HGEB	
C=CCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	219812601	AURUCXZZQKWKTB-UHFFFAOYSA-N	416.568	3.420	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc1OC	409207933	CUVIGZQWVPDHAN-ATVHPVEESA-N	403.456	3.087	30	40	HGEB	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2)CCCC3	793509	POFUPGMWNLJZJB-DNTJNYDQSA-N	412.427	3.164	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)NCCc1ccccc1)OCCO3	1354963	OONHJAPMZDUNTA-UHFFFAOYSA-N	405.479	3.329	30	40	HGEB	
O=C(/C=N/OCC(=O)Nc1cccc([N+](=O)[O-])c1)Nc1cccc(C(F)(F)F)c1	3285248	FTMRSDDQEXIDPI-ZVBGSRNCSA-N	410.308	3.193	30	40	HGEB	
CCCN1CC=C2C(C#N)(C#N)C(N)=C(C)[C@H](c3ccc(C(=O)OC)cc3)[C@@]2(C)C1	5793341	RSYRKAJCZMSMRF-OFNKIYASSA-N	404.514	3.495	30	40	HGEB	
Cc1cc(NC(=O)[C@@H](C)SCC(=O)O[C@H](C)/C(O)=N/c2cccc(C#N)c2)no1	6361501	JYQMYGBGOGYFRQ-CHWSQXEVSA-N	416.459	3.135	30	40	HGEB	
N#Cc1ccsc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	7599951	UGZJUOKTVQPVIL-UHFFFAOYSA-N	409.920	3.313	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9187056	VQZYGBVZSORACW-OVGZCAFISA-N	420.943	3.184	30	40	HGEB	
C#CC(CC)(CC)NC(=O)COC(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H](C)CC	14638831	VQVSSYJCCSJGAB-KXBFYZLASA-N	420.937	3.336	30	40	HGEB	
C=CCOc1ccc(-n2c(C)cc(/C=C3/C(=O)NC(=S)N(CC=C)C3=O)c2C)cc1	15012985	QHXGIHBLTRCVHH-ZHZULCJRSA-N	421.522	3.472	30	40	HGEB	
N#Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1	40131218	GKPNQLADCNYWJQ-INIZCTEOSA-N	415.950	3.268	30	40	HGEB	
CCc1ccc(/C=N/N2C(=O)[C@H](CC(=O)NCc3ccccc3)S/C2=N/C)cc1	96839705	DQBKZRDPSCHSPA-ILAYAGEQSA-N	408.527	3.219	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	101311379	ZRCJIBBFNRIWHA-JVBYBSERSA-N	406.451	3.107	30	40	HGEB	
COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101313435	NKXPPEADFFCRSU-XJUSPUEMSA-N	422.572	3.267	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(OC)c2)cc1	102514570	QUTQLPOCRQMNCV-NHFXJNLRSA-N	411.454	3.162	30	40	HGEB	
CCOC(=O)c1oc2cc(OCC#N)ccc2c(=O)c1-c1ccc2c(c1)OCCO2	2330407	YIRQJFWUUGTTRE-UHFFFAOYSA-N	407.378	3.310	30	40	HGEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N3CCCC[C@H]3CC)nnc12	4500339	SVXVWULIZZQJSI-OAHLLOKOSA-N	411.531	3.113	30	40	HGEB	
CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1ccccc1C#N	7995963	NKRNXUNUNNFOQO-XMMPIXPASA-N	417.465	3.237	30	40	HGEB	
Cc1ccc(-n2c(C)cc(C(=O)Cn3c(=O)c(C#N)cn(C4CC4)c3=O)c2C)cc1C	12522915	GIZKCLCWEKGHCK-UHFFFAOYSA-N	416.481	3.124	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)o2)n(C[C@@H]2CCCO2)c1C	12808121	CEXSYUIYQFASHT-AWEZNQCLSA-N	401.492	3.147	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	13556285	BABMYHDKZIYDQI-OVGZCAFISA-N	420.943	3.184	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1	13722954	NMAYOTPARHGQGB-LJQANCHMSA-N	405.385	3.407	30	40	HGEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)cc(Br)c1O	17016056	UPTQPZOMWNXZDI-HNNXBMFYSA-N	419.279	3.413	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)n1c(s/c(=C/c3ccccn3)c1=O)=N2	28466283	MUYYCUHBAJHBMC-YWFITGJYSA-N	421.909	3.017	30	40	HGEB	
C[N+](C)(CC#N)CCN1C(=O)[C@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@@H]2C1=O	50939969	QQOPZLXXMIPEGK-KIHHCIJBSA-N	414.529	3.325	30	40	HGEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@@H]1CC(=O)N(Cc2ccccc2)C1=O	100031307	NPZKNYZRDCHNQK-CNPYVQQSSA-N	400.891	3.259	30	40	HGEB	
COC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)C(C)C)cc1)C(F)(F)F	100274294	IXBAHNVSUHQTRB-VRCTWVPOSA-N	410.776	3.391	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1	102507206	MRRYMIIIVVBQDJ-NHFXJNLRSA-N	402.454	3.099	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c1	102861661	ZNZZXTXRBLFCAI-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102930910	GRDDLBHKOHOWJZ-UYTDBDHRSA-N	422.422	3.381	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3Br)C2=O)cc1	408538283	ZZJFDMQZTNFLLW-ZDUSSCGKSA-N	416.231	3.059	30	40	HGEB	
N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)sc2c1CCCC2	3300825	RWZCJZUVYNYJRW-SOFGYWHQSA-N	410.451	3.422	30	40	HGEB	
N/C(=N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)N[N+](=O)[O-]	4046051	LWKKFTGBVLAHNB-ODCIPOBUSA-N	405.245	3.426	30	40	HGEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(C)cc3)CC2)o1	12418475	PRHYSKXGPWOZEN-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
Cc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)o1	13127340	DHLNBKKKNIOCFC-HXUWFJFHSA-N	422.485	3.074	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccc(Cl)cc1	13721957	OXGZZECNTZXIDR-SFHVURJKSA-N	416.909	3.210	30	40	HGEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	72191466	NFSDRPPHLRKUFN-UHFFFAOYSA-N	408.483	3.484	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccc(Cl)c([N+](=O)[O-])c1	408740295	JVWAEYYJVHWDLQ-DKSCHZSNSA-N	402.819	3.015	30	40	HGEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC	409203435	WIKLITFBMJVRGZ-YVLHZVERSA-N	404.488	3.069	30	40	HGEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OC	409203520	YOJWCNDUCZDVTO-GDNBJRDFSA-N	424.906	3.476	30	40	HGEB	
N#Cc1ccc2[nH]cc(CN3CC[C@]4(COCc5cnc(NC6CC6)nc54)C3)c2c1	503720310	RTYCSUHWILYUQL-HSZRJFAPSA-N	400.486	3.078	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	3190547	AYWYQHVEMOSEJA-ZKKFKWFVSA-N	424.412	3.345	30	40	HGEB	biogenic
N#Cc1ccc(OCC(=O)OCC(=O)Nc2ncc(C(F)(F)F)cc2Cl)cc1	3270357	OEGDWDILAFEFHN-UHFFFAOYSA-N	413.739	3.186	30	40	HGEB	
O=C(O)/C(CC(=O)c1ccc(Cl)cc1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	13136827	QXLXMMFVSQRUMS-CPNJWEJPSA-N	406.738	3.282	30	40	HGEB	
CCOC(=O)N1CCN(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)CC1	48319573	ANIWIZVIAHNDAP-UHFFFAOYSA-N	408.458	3.443	30	40	HGEB	
CCOC(=O)c1c(C)oc2c1/C(=C/NCCCN1CCOCC1)C(=O)c1ccccc1-2	100859189	LKOZWDCWBQFSNI-CYVLTUHYSA-N	424.497	3.281	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1	104187829	KZVHMRHUBYYIIT-NHFXJNLRSA-N	402.454	3.099	30	40	HGEB	
CCOc1ccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	222618887	WWILAUAHIVWMLC-UHFFFAOYSA-N	415.515	3.336	30	40	HGEB	
C=C(C)Cn1nc(C)c(CN2[C@H]3CC[C@H]2c2cnc(N4CCC[C@H](O)C4)nc2C3)c1C	257315564	VBYSHWCKGLNGIU-YDHSSHFGSA-N	422.577	3.089	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cccc(Br)c2)C1=O	408537986	YCTZCRAFHBRZSP-AWEZNQCLSA-N	400.232	3.359	30	40	HGEB	
COC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2OC)c(C#N)c1C	408625586	YSOBLUTVFUXFPV-UHFFFAOYSA-N	403.485	3.159	30	40	HGEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(=O)O	409031686	KBXMZIKFMJNQID-HCDFXORVSA-N	406.254	3.263	30	40	HGEB	
CCOC(=O)N[C@@](Nc1sc(C)c(CC)c1C#N)(C(=O)OCC)C(F)(F)F	2277844	QRNKZGOCNUELPG-HNNXBMFYSA-N	407.414	3.470	30	40	HGEB	
N#Cc1ccc(COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2O)cc1	3240511	RGYINKPYXJMLOC-UHFFFAOYSA-N	422.462	3.099	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	5373589	PMRRWQZGQQSGOI-HTSCIXTASA-N	423.604	3.180	30	40	HGEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cc1	5558011	OONBEZYBBAUSIX-ZDWRFWLISA-N	413.411	3.321	30	40	HGEB	
COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	5961484	UZNAZOJJGSTXDE-OYZNXWOWSA-N	414.410	3.269	30	40	HGEB	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3c2ccccc2)cc1OC	18198909	NELNQQDXELSOAU-QVKFZJNVSA-N	417.469	3.293	30	40	HGEB	
COc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)c(OC)c1	20112678	VFGCECIBGRFZID-SOFGYWHQSA-N	411.454	3.325	30	40	HGEB	biogenic
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/c1ccc(OC)cc1)C2=O	33350092	UCXCNNANUKURQG-KGENOOAVSA-N	413.470	3.112	30	40	HGEB	
CC(C)N(CC(=O)NC1(C#N)CCCC1)C[C@@H](O)COc1cccc2ccccc12	58305339	AMZOWANMOIEXIT-HXUWFJFHSA-N	409.530	3.242	30	40	HGEB	
O=C1/C(=C\c2cnc(N3CCOCC3)nc2)CSc2ccc(Br)cc21	63412176	BUDJPXMBSUSQQY-QPEQYQDCSA-N	418.316	3.448	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(OC)cc2)cc1	102430037	CKSHKRADOIPSDX-LFVOPCPISA-N	417.421	3.120	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102541445	JRIBFSJBJJJQLD-INYZNFKRSA-N	414.439	3.257	30	40	HGEB	
CC[C@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)CC	3087240	GCNPLIFLFQONII-YUMQZZPRSA-N	400.310	3.357	30	40	HGEB	
C/C(=N\Nc1cc(N2CCOCC2)nc(C)n1)c1c(F)c(F)c(F)c(F)c1F	5003249	XTWCPSRFOVADAM-ZNLRHDTNSA-N	401.339	3.153	30	40	HGEB	
C[C@@H](OC(=O)CNC(=O)c1ccc2ccccc2c1)C(=O)Nc1cccc(C#N)c1	6103327	JVGKPOFKODNCTH-OAHLLOKOSA-N	401.422	3.012	30	40	HGEB	
CCS(=O)(=O)N1CCC(C(=O)OCc2ccc(-c3ccccc3C#N)cc2)CC1	32899006	DWSYYMFXQHRHMG-UHFFFAOYSA-N	412.511	3.330	30	40	HGEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CCOCCOc2ccccc2)CC1	52534747	UKVBANQOBFINNW-UHFFFAOYSA-N	408.458	3.024	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccnc1	102803355	ZUTNCWZEMSFWOV-MRJHHRETSA-N	424.497	3.493	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@H]([C@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	222245059	OWNXLMORTLNWRE-NSVWVECRSA-N	403.394	3.242	30	40	HGEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1	225871460	GGVZVONNLDDNAH-UHFFFAOYSA-N	401.470	3.046	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3cc(C)c(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408753588	NNWBCWLLFCETLX-PPAWOMOGSA-N	410.455	3.286	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(C)cc1	409330107	ITLFFLHAOULQAJ-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1ccc2c(c1)OCO2	4736410	PFMPXXVALRHXMG-UHFFFAOYSA-N	408.483	3.268	30	40	HGEB	
COc1ccc2nc3c(cc(C#N)c4nc5cc(OC)c(OC)cc5c(=O)n43)cc2c1	12633090	YQWGYRDGAVQZRL-UHFFFAOYSA-N	412.405	3.447	30	40	HGEB	
C=C(C)CSc1nnc(SCC(=O)NC[C@@H]2COc3ccccc3O2)s1	14247886	DMYQIFAPKNFUFM-GFCCVEGCSA-N	409.558	3.255	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20057755	BMBDYVMZOZAUHG-FQEVSTJZSA-N	412.461	3.364	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	101300807	VAALHCITPYDXEV-SFEXGQDGSA-N	420.943	3.184	30	40	HGEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc(OCC)c1OCC	205681216	MNEVPKCAMLYDDI-LFIBNONCSA-N	405.472	3.422	30	40	HGEB	
Cc1cc(C(=O)O)ccc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409405509	HKKDKPBXBBZJLS-SNHGZMDHSA-N	417.465	3.242	30	40	HGEB	
CC(=O)C1(C(C)=O)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)S(=O)(=O)c1ccccc1	1402107	LBTXGORFLPCPME-OALUTQOASA-N	401.871	3.338	30	40	HGEB	
Cc1ccccc1C(=O)N[C@H](CC(C)C)C(=O)OCC(=O)Nc1cccc(C#N)c1	3299158	ZUMHCFYMPIPCGW-HXUWFJFHSA-N	407.470	3.193	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O	4249484	LKGYNPXLXCTCGE-CYBMUJFWSA-N	413.909	3.222	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1OC	4736367	UWHSZRYIOIYFOZ-UHFFFAOYSA-N	416.532	3.284	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	5373513	PMRRWQZGQQSGOI-HFJCDAHVSA-N	423.604	3.180	30	40	HGEB	
C[C@@H]1C/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC(C)(C)C1	5754989	SPECMEXQQJQAOH-DUHXBFFASA-N	424.523	3.230	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)N(CCC)CC(=O)Nc3ccccc3C)cc2C1=O	13003299	PZHZGOZWWODSBW-UHFFFAOYSA-N	419.481	3.268	30	40	HGEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(F)c1	13482886	JHGUVNYGDVKRSI-KHDYIWLOSA-N	415.461	3.390	30	40	HGEB	
O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)ONC(=O)C12CC3CC(CC(C3)C1)C2	36625123	YRRMMQPRNFRFLJ-UHFFFAOYSA-N	414.546	3.110	30	40	HGEB	
N#CCCNC(=O)COC(=O)c1ccccc1Sc1ccc(Br)cn1	40150404	CAIMZMHLHBNQMA-UHFFFAOYSA-N	420.288	3.182	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1	102799540	IAVZGHGDOCTSOX-ZYNFKTDBSA-N	411.429	3.435	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	4015871	PYDRQEWGKYTRNL-ZKKFKWFVSA-N	424.412	3.345	30	40	HGEB	biogenic
COc1ccc(/C=N/N=C2\S[C@H](CC(=O)O)C(=O)N2c2ccccc2)c(OC)c1	4480948	CPGNXFCTVHUOSI-RTLPLECASA-N	413.455	3.017	30	40	HGEB	
C=CCNC(=O)NC(=O)CSc1nnc(-c2cc3c(s2)CC[C@H](CC)C3)n1C	10440251	XIUFZEIFAMHHCF-LBPRGKRZSA-N	419.576	3.162	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@@H](c2ccc(C)cc2)[C@H](C#N)C(=O)N3)cc1	19973913	YDSVYUKIRWISIO-IRXDYDNUSA-N	401.426	3.054	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	32508476	DTMJXTQKKWJNNM-ZYGCFWSJSA-N	423.604	3.243	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	36638690	RVRQIQWQWQSTBL-NRDOLNDOSA-N	420.478	3.353	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN(C)C)c1	102720199	XDICYHPDMDBYTE-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2cccc([N+](=O)[O-])c2)c1	409357486	JKQOUYYVGFCHLP-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
N#Cc1ccnc(O[C@H]2CCCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C2)c1	575613766	TUIFMNJREPDNGH-HNNXBMFYSA-N	411.405	3.204	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	795068	BUYQAEINGYVCSH-KUHUBIRLSA-N	413.426	3.141	30	40	HGEB	
COc1cc(/C=N/Nc2cn[nH]c(=O)n2)ccc1OCc1ccc(C(C)(C)C)cc1	4422815	POUKCROBPONEEP-FSJBWODESA-N	407.474	3.496	30	40	HGEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OC	5673243	XQZSLXXKNBGRBY-WOJGMQOQSA-N	413.293	3.169	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1ccco1	20309236	AWODWEVRYCHZFM-KRWDZBQOSA-N	404.850	3.169	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc4c(c3)OCCCO4)CC2)cc1	23760909	PXGLDOPHBOWZSV-VQHVLOKHSA-N	403.482	3.077	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639218	FSNZTWNPIUJYTJ-BHQQRDBZSA-N	407.344	3.395	30	40	HGEB	
N#Cc1c(N)nc(N)c2c1OC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1	66088222	UASAQVJTTCBZJM-CQSZACIVSA-N	411.259	3.412	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301423	PMRRWQZGQQSGOI-JDGZLABWSA-N	423.604	3.180	30	40	HGEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/C2=CC[C@H]3C[C@H]2C3(C)C)c1	103313221	VBJSXNYVMQQLGU-SVQSYXLCSA-N	406.577	3.202	30	40	HGEB	
C=CCOc1cccc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)c1	222920326	WDQXPDUARADFCH-UHFFFAOYSA-N	418.515	3.082	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224781379	IPDGNRLNNYKKIC-UHFFFAOYSA-N	404.444	3.380	30	40	HGEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	409408223	WZBCSVQPSBNZNG-YHDSQAASSA-N	402.450	3.415	30	40	HGEB	
COC(=O)c1ccc([C@H]2C(C(=O)OC(C)C)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	4476365	JVWDJOHHCFKQSM-QGZVFWFLSA-N	413.470	3.352	30	40	HGEB	
C=CCN(Cc1cc(C(C)=O)ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	6231384	RGDAUVGZLGYFIN-UHFFFAOYSA-N	416.499	3.233	30	40	HGEB	
N#Cc1c(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)sc2c1CCC2	10186804	QBDUZKBAUIJHLK-UHFFFAOYSA-N	421.569	3.209	30	40	HGEB	
CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	25542776	STRVISVTXRNZIB-LHCIGQOGSA-N	402.487	3.028	30	40	HGEB	
N#Cc1nc(C2CC2)oc1N1CCN(C[C@@H](O)c2ccc(OC(F)(F)F)cc2)CC1	40154042	ROCFKQVRAYMJPW-QGZVFWFLSA-N	422.407	3.178	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2	61960461	ZVNLVWZPXSDVTD-UFIXSJTLSA-N	401.419	3.145	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305763	OGHLGOWHSFYRBM-QZDOXPCSSA-N	414.552	3.229	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)C1CC1	101311910	QDFKUIGHNAKBKK-ZJJJRPFJSA-N	405.328	3.005	30	40	HGEB	
CC(C)N(C(=O)CN1C(=O)S/C(=C\c2ccccc2OCC#N)C1=O)C(C)C	409199431	DERVDHBGTYEPAP-BOPFTXTBSA-N	401.488	3.271	30	40	HGEB	
N#Cc1c(N)n(CCNC(=O)c2cccc(C(F)(F)F)c2)c2nc3ccccc3nc12	3220634	BHNWSGVMURSOTI-UHFFFAOYSA-N	424.386	3.487	30	40	HGEB	
C[C@@](C#N)(NC(=O)COc1ccc(Br)cc1Br)C1CC1	5867964	VUUBYLLVJLWIHG-AWEZNQCLSA-N	402.086	3.399	30	40	HGEB	
COc1cc(NC(=O)C[C@H]2S/C(=N\N=C3CCCC3)NC2=O)c(OC)cc1Cl	8386168	YJFHOPOJJUWIPV-OAHLLOKOSA-N	424.910	3.203	30	40	HGEB	
COc1cc(/C=N/n2c([C@@H]3COc4ccccc4O3)n[nH]c2=S)cc(OC)c1O	8486934	BEUQNZJYTDALOZ-FCASDWRQSA-N	414.443	3.058	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1	16741404	XKJSFTUIYWIZTL-FQEVSTJZSA-N	411.429	3.351	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccncc1	20150192	RJOPWMPASVGPHK-KRWDZBQOSA-N	414.531	3.075	30	40	HGEB	
N#CCCN1CCN([C@@H](C(=O)O)c2c[nH]c3cc(OCc4ccccc4)ccc23)CC1	20733205	OVODRMPCZJUGAQ-HSZRJFAPSA-N	418.497	3.404	30	40	HGEB	
N#Cc1ccc(N2CCN(C(=O)c3ccc(N4CCc5ccccc5C4)cc3)CC2)nc1	58401983	MSHYFQPNVDRJEZ-UHFFFAOYSA-N	423.520	3.478	30	40	HGEB	
NC(=O)c1ccccc1OCC#CCNC(=O)C1c2ccccc2Oc2ccccc21	90610530	CMBDJENGENPSJU-UHFFFAOYSA-N	412.445	3.222	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(C(=O)OCC)ccc21	100875099	IWFUTCXWDSQNQU-FCQUAONHSA-N	424.478	3.271	30	40	HGEB	
COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1	254616303	AOZWLKZSTBKDAK-UHFFFAOYSA-N	403.394	3.408	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(OCC)c1O	408855443	NBJDBTRBTLSXNX-LDADJPATSA-N	406.438	3.494	30	40	HGEB	
CC1CCN(S(=O)(=O)Cc2ccccc2CNC(=O)c2ccc(C#N)s2)CC1	534444319	BHDLUEGGTOSTEC-UHFFFAOYSA-N	417.556	3.111	30	40	HGEB	
CN(C)c1ncc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1	585293413	HAMSPLCASUTDJB-IBGZPJMESA-N	420.546	3.737	30	40	HGEB	
N#Cc1ccc(Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cccnc32)cc1	5055082	UFGOJWSFEQBMBG-UHFFFAOYSA-N	402.841	3.180	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1	5564226	UIXOYQAPCFKKEG-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	6281504	XMBBALBTPFAKRZ-LJQANCHMSA-N	406.394	3.480	30	40	HGEB	
COc1ccc([C@]2(C)NC(=O)N(/N=C/c3cc(C)n(-c4cc(C)on4)c3C)C2=O)cc1	8021228	NTXBSJIJKGGNKN-HPARJBSBSA-N	421.457	3.200	30	40	HGEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C	8209927	UPAMOWOJGSMXSE-JDAKFOBDSA-N	415.902	3.459	30	40	HGEB	
C=CCN(CC=C)C(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	8231823	RZNQWSWCVSGKOX-UHFFFAOYSA-N	405.476	3.055	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	17027745	ZKKLYLPCAPQSAP-BZHIBMDNSA-N	418.515	3.060	30	40	HGEB	
C#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	22408966	SVAIOHGSSABWOS-UHFFFAOYSA-N	408.523	3.196	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc(NC(C)=O)c3)n2)n[nH]c1=S	26091892	YFHACOVWVUSXCW-UHFFFAOYSA-N	414.516	3.385	30	40	HGEB	
C=CCOc1c(I)cc(I)cc1C=O	35657382	STHCJGXVRDJWMF-UHFFFAOYSA-N	413.980	3.273	30	40	HGEB	
CC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	96328368	BSHYASCHOGHGHW-GSTPBQSSSA-N	418.505	3.446	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	97968457	PMZVSYXBDUJEDY-GFGLJSBJSA-N	420.943	3.184	30	40	HGEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	101294148	GSGZMVQMTJPQTG-YDJIHCHBSA-N	410.470	3.136	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306525	FKTZCBMLUOHNTI-ZYGCFWSJSA-N	406.573	3.254	30	40	HGEB	
CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(I)cc1	1049970	ZEFZBAJNGHEEET-OAHLLOKOSA-N	419.218	3.499	30	40	HGEB	
CCCOC(=O)c1cc(NC(=O)c2ccc(C#N)cc2F)ccc1N1CCOCC1	4749065	MMQCLQVQRXGMHL-UHFFFAOYSA-N	411.433	3.353	30	40	HGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cc(Cl)cc1Cl	12139601	SFWBJUXYXKHXJW-ZETXXNBMSA-N	413.735	3.268	30	40	HGEB	
N#CCNC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1	12324086	RVDNQVMGYOXHKR-UHFFFAOYSA-N	406.876	3.004	30	40	HGEB	
C/C(=N\OCC(=O)OCc1cc(Cl)c2c(c1)OCO2)c1ccc2c(c1)OCO2	21978152	WMUQHUOMXHGCRD-SRZZPIQSSA-N	405.790	3.281	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccnc2)c(OC)c1	102745554	NGWYNTXXHMBFQD-GROYHEBESA-N	423.450	3.182	30	40	HGEB	
C#CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751229	XXYORQXNZBPTGK-NVMNQCDNSA-N	422.182	3.052	30	40	HGEB	
CCCCc1ncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1	585294801	VCTWVNWRRZEPHQ-FQEVSTJZSA-N	402.506	3.890	30	40	HGEB	
Cn1c(-c2c(N)n(Cc3ccccc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	943952	RVWCBIABQXXJPM-UHFFFAOYSA-N	404.437	3.359	30	40	HGEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Cl)cc(I)c1O	9264387	OUXOCFREMSLDGQ-OMCISZLKSA-N	418.578	3.399	30	40	HGEB	
C=CCn1ncc(CN2CCC[C@@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)c1C	19554445	HHAGAWAXBULMQW-OAHLLOKOSA-N	408.955	3.209	30	40	HGEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCOCCO)cc1	102867025	IZDNRBLYGMWBMN-WOOAAIBNSA-N	413.470	3.008	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccccc3Br)C2=O)c1	408533156	JMPDREVMPTUFMZ-CYBMUJFWSA-N	416.231	3.059	30	40	HGEB	
COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	852722	BOSMWBOGNOQZOO-FGEXJBCWSA-N	409.441	3.445	30	40	HGEB	
CCOC(=O)c1nc2ccccc2c(=O)n1N/C(S)=N/c1ccc(Cl)cc1	5837315	PASVQNDCVAUEFR-UHFFFAOYSA-N	402.863	3.388	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1	6659885	GXMFRAZHCGXZPL-YOSPKHMWSA-N	405.328	3.005	30	40	HGEB	
CCN(C)S(=O)(=O)c1csc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1	6680328	PHNOMYIHEDQTGH-UHFFFAOYSA-N	409.558	3.453	30	40	HGEB	
N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)nc1N	8194053	NUUAKJKKVYLCLD-CYBMUJFWSA-N	410.484	3.055	30	40	HGEB	
CCN(Cc1ccc(OC)c(OC)c1)C(=O)C1CCN(c2ccc(C#N)cn2)CC1	14201045	YHMPRKKRBPSHBI-UHFFFAOYSA-N	408.502	3.236	30	40	HGEB	
Cc1cc(C)n2nc(CCCNC(=O)CCCc3nc4ccccc4[nH]3)c(C#N)c2n1	40154221	IVHLCUVZVVDVMF-UHFFFAOYSA-N	415.501	3.166	30	40	HGEB	
CCN(CC)c1ccc(-c2nnc(SCc3cc(O)n4ncc(C#N)c4n3)o2)cc1	57863783	DEHHNBOUDDVFLG-UHFFFAOYSA-N	421.486	3.495	30	40	HGEB	
CCCCCCCCCCCCN(CCOCCOCCO)C(=O)/C=C\C(=O)O	100924202	WKUJGDFQVVHDBW-SEYXRHQNSA-N	415.571	3.402	30	40	HGEB	
CC(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402180	DDCOAKSDCKHYKG-MGBSGCIJSA-N	403.276	3.377	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1	1470346	UMEVOVKGJMDLOX-IBGZPJMESA-N	407.426	3.153	30	40	HGEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccccc2O)c2cc(Br)ccc21	4673158	OGCVEGPXJAIUDE-LJQANCHMSA-N	402.244	3.148	30	40	HGEB	
CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c1	24507874	BTGZCEBNBFKAOR-UHFFFAOYSA-N	424.444	3.094	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	32502990	PXBZQXAWWJYANV-CQOSDQHZSA-N	423.604	3.324	30	40	HGEB	
CCOC(=O)C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1cccc(OC)c1	58161190	MEFBJAHIOPLSIQ-GOSISDBHSA-N	422.890	3.193	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1C	102694726	FXCNXNQTRIQRNL-SELCWUDQSA-N	400.500	3.048	30	40	HGEB	
Cc1cccc(/C=N/N=C2/NC(=O)C(C)(C)S2)c1OS(=O)(=O)c1ccccc1	6413006	JZEUIFBWSOEZBN-UDWIEESQSA-N	417.512	3.094	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	9944513	YWUTWXVMECWRTA-VXGBXAGGSA-N	419.576	3.383	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1	17252862	OVCRCSOTIZSCDI-HXUWFJFHSA-N	410.470	3.341	30	40	HGEB	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCN(c3ccccc3)CC2)[C@@H]2[C@H]1C[C@H]1O[C@@]21C	61991184	JQLKAAOKGOHJGL-QZKIVFKPSA-N	408.542	3.110	30	40	HGEB	biogenic
CCCCCCCCNC(=O)c1nnc2n(c1=O)CCN2c1ccc(OCC)cc1	101028587	ZNNXHLPZJOAVKD-UHFFFAOYSA-N	413.522	3.279	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1	103906250	LQABIGUYVQVORN-ODJIBILLSA-N	407.382	3.004	30	40	HGEB	
COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408537511	VUYSHUFGZDUQPY-HNNXBMFYSA-N	405.332	3.316	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCc1nnc(-c2ccccc2)o1	9263318	LPQXLYHRTLMMPL-UHFFFAOYSA-N	422.470	3.329	30	40	HGEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)COC	11478364	MFRKECFUQDQFML-HNNXBMFYSA-N	424.592	3.461	30	40	HGEB	
CN(CC(=O)Nc1nc(-c2cccs2)cs1)S(=O)(=O)c1ccc(C#N)cc1	12777067	YVHSCUNIZVQPJF-UHFFFAOYSA-N	418.525	3.002	30	40	HGEB	
C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	12823436	SOWPSKACCHINCM-OAHLLOKOSA-N	404.388	3.488	30	40	HGEB	
C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nc2ncccc2c1=O	31615252	AZRNQCFEVNERQN-UHFFFAOYSA-N	400.891	3.039	30	40	HGEB	
C#CC(CC)(CC)NC(=O)COC(=O)[C@H](NC(=O)c1ccc(Cl)cc1)[C@H](C)CC	32745127	VQVSSYJCCSJGAB-DNVCBOLYSA-N	420.937	3.336	30	40	HGEB	
CCCCn1/c(=N\C(=O)c2cccs2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	96609567	NMQMKBRJVFMROR-PLRJNAJWSA-N	417.494	3.432	30	40	HGEB	
Cc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cccc(Br)c2)C1=O	408537987	YCTZCRAFHBRZSP-CQSZACIVSA-N	400.232	3.359	30	40	HGEB	
C[C@@H](NC(=O)c1cnc2n(c1=O)CCS2)c1ccc(-c2cccc(C#N)c2)cc1	542060125	AFNSDUCHIIPXGK-CQSZACIVSA-N	402.479	3.379	30	40	HGEB	
CCOC(=O)c1nn(-c2ccccc2C)c2nc(-c3ccc(C)cc3)c(C#N)c(=O)n12	1016933	WNACGRHPAGFFFN-UHFFFAOYSA-N	413.437	3.212	30	40	HGEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)c1	2201187	CZKAQPMCAGLMKM-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
COc1ccc(-c2cc(C(=O)OCC(=O)N(C)CCC#N)c3ccccc3n2)cc1	2630894	HJWYUGRNURFBFV-UHFFFAOYSA-N	403.438	3.439	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN(C)CC(=O)Nc3cccc(F)c3)c2C#N)C1	3541825	UJUIYWCPZRPOLY-CYBMUJFWSA-N	414.506	3.393	30	40	HGEB	
CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccccc2OC)c(OC)c1	4207689	DWJVFGCRBZPZTJ-WSDLNYQXSA-N	423.922	3.243	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1	13217161	OVCRCSOTIZSCDI-FQEVSTJZSA-N	410.470	3.341	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cccc(OC)c21	100909711	QPKOIBATLVXIQF-FCQUAONHSA-N	421.478	3.292	30	40	HGEB	
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2cc(Cl)c3c(c2)OCCO3)C1=O	102177836	AWPAAZPCGZFNCW-FQEVSTJZSA-N	423.897	3.427	30	40	HGEB	
COCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12	2245492	OBKGLOUVGGFZKT-BRJLIKDPSA-N	422.876	3.079	30	40	HGEB	
N#Cc1ccc(NC(=O)COC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)cc1	2635597	BSWIELMWJOTPJP-UHFFFAOYSA-N	424.416	3.053	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)ccc1O	5045133	XVAZCIIJRMFMGX-LJQANCHMSA-N	415.442	3.307	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(Cc2ccccc2)c1C	8232669	IPEUPMPTMQCLJC-UHFFFAOYSA-N	407.503	3.077	30	40	HGEB	
COc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1n[nH]c2c1CCC2	9292942	PCBKRWMADAKPKJ-QGMBQPNBSA-N	419.308	3.099	30	40	HGEB	
C=CCc1cc(/C=C2\NC(=O)NC2=O)cc(OCC)c1OCc1ccc([N+](=O)[O-])cc1	13546321	CUNMYQQQZHBLIU-WQRHYEAKSA-N	423.425	3.481	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639160	WLCMRIRKILSRSS-VTNSMKTPSA-N	404.916	3.127	30	40	HGEB	
Cc1cccc(C(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)C(C)C)c1	39658898	PTYGIWKNXCKTSW-OXJNMPFZSA-N	407.470	3.192	30	40	HGEB	
Cc1ccccc1/C=N/O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	40159335	ITROTDUJZQXSNT-HRKXOBMBSA-N	415.515	3.157	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1	101084301	HDUZTSGWMQHIQQ-HKFYMZEZSA-N	416.433	3.264	30	40	HGEB	
CCCn1/c(=N\C(=O)c2ccc(C)cc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	101170976	VDIRFHOCBMZSMJ-MEFGMAGPSA-N	411.465	3.289	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101308952	DIEVDRJKWDQZIQ-JDGZLABWSA-N	416.524	3.001	30	40	HGEB	
COc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408538017	YMYORLIBHMJAJZ-CYBMUJFWSA-N	405.332	3.316	30	40	HGEB	
CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccc2c(c1)OCO2	408852221	DQAGCDXRHDHGMK-UFFVCSGVSA-N	412.471	3.464	30	40	HGEB	
C/C(Cl)=C/Cn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	726071	OAEMTPMHNIKXDT-ULXPUUBXSA-N	412.881	3.067	30	40	HGEB	
COC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Br	1411013	PFLIFTZKIFGSTC-UHFFFAOYSA-N	401.212	3.464	30	40	HGEB	
COc1cc(OC)c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1OC	3235609	RYJYLRBAUAPRGT-UHFFFAOYSA-N	404.806	3.033	30	40	HGEB	
COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(C#N)cc2)c(OC)c1	4383855	YFHRBAKPGNWNID-HXUWFJFHSA-N	416.441	3.095	30	40	HGEB	
C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(C(=O)OC)cc1	4704154	QDZHXXXOVGTJGX-IBGZPJMESA-N	421.453	3.134	30	40	HGEB	
COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	10219484	IOWKOIYVMFIMKS-UHFFFAOYSA-N	404.513	3.310	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	32506692	YDQMCSPEDPSNQI-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
N#Cc1c(CCCNC(=O)c2ccccc2OC(F)F)nn(-c2ccccc2)c1N	32827959	QGZGQFQISFIWGK-UHFFFAOYSA-N	411.412	3.290	30	40	HGEB	
O=C(NCC#Cc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	96837091	NNPUVBGLIYKINP-UHFFFAOYSA-N	408.454	3.408	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225634401	VHOKFUOHKAMLTC-XQBPLPMBSA-N	415.511	3.397	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(F)c1	4592193	NLIYBXDOWDRGDX-GTOLFZDISA-N	401.419	3.114	30	40	HGEB	
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	5516308	TUSNMUUTGKROKQ-XJUSPUEMSA-N	416.524	3.490	30	40	HGEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccc(O)c3)c2c1	8024091	CMCVZCIBRNUAPT-OAQYLSRUSA-N	406.438	3.409	30	40	HGEB	
COc1ccc(-c2noc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)n2)cc1	21265979	DGGFESMFCPURTF-ONNFQVAWSA-N	421.409	3.413	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc2oc(SCc3cn4ccccc4c3C#N)nc2c1	24959295	NJKNBAFJZJWQDV-UHFFFAOYSA-N	412.496	3.495	30	40	HGEB	
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3cccc(Cl)c3)nc12	35311716	JUQBOUXLKHGPRY-UHFFFAOYSA-N	400.891	3.459	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(OC)cc1	103990786	OYEDTMIZARQNEE-YHSLPNTHSA-N	423.465	3.087	30	40	HGEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])cc1	104028574	OSFQVFQHYHTILD-HNNXBMFYSA-N	416.393	3.465	30	40	HGEB	
N#Cc1cc(C(=O)N2CCN(c3cncc4ccccc34)CC2)cnc1C(F)(F)F	505253357	FEJNTJQTSCZOCA-UHFFFAOYSA-N	411.387	3.483	30	40	HGEB	
O=C(Nc1nnc(/N=C/c2cccs2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	3227416	CIDYVOKIASJDFY-VIZOYTHASA-N	404.389	3.419	30	40	HGEB	
C=CCNC(=O)NC(=O)CN(C)Cc1ccc(-c2ccc(Br)cc2)o1	18939295	HQJHFKUXVAYYKE-UHFFFAOYSA-N	406.280	3.153	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1)c1ccccc1	32503933	SUFFIQDEONDCSM-GFGLJSBJSA-N	420.943	3.251	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505085	PWDOCSRXGNKTIO-OBYDTTQDSA-N	420.478	3.353	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634237	DJROYGISQSTVEW-DXNFXHBHSA-N	400.953	3.440	30	40	HGEB	
Cc1c(C)n(CCCO)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12	59728242	BDKUOXIDINXHAX-RMORIDSASA-N	412.881	3.282	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@@H](c3nc(-c4ccncc4)cc(=O)[nH]3)C2)c1	72397130	BOGSHXDRVUKYEV-HXUWFJFHSA-N	400.482	3.224	30	40	HGEB	
CCOc1cc([N+](=O)[O-])cc(/C=N\c2sc3c(c2C(=O)OC)CCN(C)C3)c1O	100763535	VBVIIJNKNVJMMR-UKWGHVSLSA-N	419.459	3.286	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(C)(=O)=O)cc2Cl)s1	224167721	IEBJJEGFMDMJNV-UHFFFAOYSA-N	418.953	3.118	30	40	HGEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)n1	585145581	KOEUBWROMMQBRM-UHFFFAOYSA-N	422.470	3.410	30	40	HGEB	
CCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CC)n2c(CC)nnc2S1	4518343	WVSYOVWTWDBJJI-UHFFFAOYSA-N	401.448	3.077	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)ccc1O	6600463	JDTJIRZREIONQC-HXUWFJFHSA-N	411.454	3.406	30	40	HGEB	
Cc1ccc(N2C[C@H](C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)CC2=O)cc1	6928375	IIJYJSYRXNNUEJ-OAHLLOKOSA-N	411.845	3.055	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	32503958	OEEFVNKBPWJOBU-IUTYPILCSA-N	400.953	3.127	30	40	HGEB	
CCOc1ccc(N(CCC#N)C(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1	84808016	GDWGJYFPVFWFLB-BJLQDIEVSA-N	416.547	3.058	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225037185	QAJBMUQGSSVCOU-UHFFFAOYSA-N	410.835	3.416	30	40	HGEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)C(=O)N1CC	408929916	PPVMOTSMYXMRKK-QECFJDBTSA-N	412.895	3.213	30	40	HGEB	
Cc1cc2c(cc1C=Nn1c(C)nc3ccc(Br)cc3c1=O)OCO2	409286287	ZUERFEXEMZZANA-UHFFFAOYSA-N	400.232	3.387	30	40	HGEB	
N#Cc1ccccc1COc1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1Br	409378805	RSFGVKUIIVKELQ-MRXNPFEDSA-N	424.258	3.076	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	4229253	ZODBUEYXUFSRTI-VOBQZIQPSA-N	408.520	3.268	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)c1ccc(F)cc1	4814619	KMHFHCLATPKIDG-UHFFFAOYSA-N	400.435	3.101	30	40	HGEB	
N/C(=N\O[C@@]1(c2ccccc2)OC(=O)C(O)=C1C(=O)c1ccccc1)c1ccccc1	5545349	AUBLNSUKFIHIEG-XMMPIXPASA-N	414.417	3.428	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9422409	HFTYDGCACWJZDH-CMQBPOAVSA-N	410.561	3.267	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3cc(=O)[nH]c4ccccc34)n2)n[nH]c1=S	30688703	NXVWMAPEYQBGCU-UHFFFAOYSA-N	424.511	3.268	30	40	HGEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634670	UVSZOUCAZNPFDL-BHQQRDBZSA-N	407.344	3.395	30	40	HGEB	
COc1ccc([C@H](CNC[C@@H](O)COc2ccc(C#N)cc2)N2CCCCC2)cc1	39936137	WIRSZDUJZMZDFW-QPPBQGQZSA-N	409.530	3.123	30	40	HGEB	
N#Cc1ccc(N2CCC(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)CC2)nc1	48309056	OGHWWDGQJMNCEH-QHCPKHFHSA-N	404.514	3.142	30	40	HGEB	
O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1Cl	96336444	CDIAEPPHZLFZEP-INIZCTEOSA-N	408.237	3.270	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309304	ZADVFRMQSTYBQD-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccc(F)cc2)c1=O	409206741	WVEGQUVIOJKMAJ-BJMVGYQFSA-N	406.329	3.020	30	40	HGEB	
CC1=C(C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)C(C(=O)OC(C)C)=C(N)O1	989365	NOPLVDXJYNQUSF-DEOSSOPVSA-N	418.449	3.186	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)s1	4312425	DDPZDPCSJLQDQT-KRWDZBQOSA-N	417.506	3.429	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1OC	4326541	ZGEGXBPGQWGPFA-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1OC	4595519	BEKASOCAXGLAJY-UFFVCSGVSA-N	409.381	3.359	30	40	HGEB	
CCOC(=O)C1=C(C)N/C(=C\c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)C1=O	19859097	HWZHAWSSRRDLHD-UNOMPAQXSA-N	424.428	3.194	30	40	HGEB	
Cc1ccc(-c2noc(CN3CCN(C(=O)/C=C/c4ccccc4C#N)CC3)n2)cc1	24969983	CWAHXOKFYPMLFR-ZHACJKMWSA-N	413.481	3.274	30	40	HGEB	
CC1=C/C(=N\OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100710177	GXDMVUXXQWPASS-QCHPVWAWSA-N	411.370	3.373	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1	102873959	WJVSTZUTYHALPR-SELCWUDQSA-N	401.846	3.417	30	40	HGEB	
C=CCNC(=O)c1ccc(OCC)c(CN(C)S(=O)(=O)c2ccc(Cl)cc2)c1	224830811	BBNLCUVWAAUIOT-UHFFFAOYSA-N	422.934	3.475	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)s1	225700602	TUDBTWSCOBLEFW-UHFFFAOYSA-N	414.559	3.013	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3)C2=O)cc1	408529712	CYHZNIFSPUYWLZ-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1	1849465494	YGJDOTVNKQVYCM-UHFFFAOYSA-N	406.461	3.328	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1	20133179	ZBFGFIIACQDZHM-HXUWFJFHSA-N	405.454	3.358	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	33936407	VQQHHTRRVYLITH-DPZKZMLUSA-N	401.434	3.002	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N1CCCCCC1	40287674	YNZUPZGTFPSABQ-UHFFFAOYSA-N	404.492	3.280	30	40	HGEB	
CC(C)(C)OC(=O)N1CC[C@@]2(CCN(C(=O)/C=C/c3ccc(OCC#N)cc3)C2)C1	95943383	QEMNUPKPKLHBBR-MFJULSPGSA-N	411.502	3.462	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(C#N)C(=O)O)cc1	218224756	FXQSRLQATVKFTE-XYJFISCASA-N	420.284	3.292	30	40	HGEB	
Cc1nc(SCc2cccc(S(=O)(=O)N3CCOCC3)c2)c(C#N)c(C)c1C	5172625	CSRVJWUMWYENRI-UHFFFAOYSA-N	417.556	3.192	30	40	HGEB	
C=CCNC(=O)CN(Cc1ccc(C)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	6840943	FLFJNWKUEOJKHK-UHFFFAOYSA-N	400.544	3.413	30	40	HGEB	
COc1ccc([C@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1OC	18192775	DWRQKPPKOBSATO-MRXNPFEDSA-N	418.243	3.332	30	40	HGEB	
C=CCOc1ccc(C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC	25993885	SXRWIJBCQXHVMU-MRXNPFEDSA-N	400.475	3.490	30	40	HGEB	
C=CCN(C(=O)Cn1nc(C(F)F)c2c1CCC2)c1nc(C)c(C(=O)OCC)s1	36614130	KNIYWTKLLYGTOJ-UHFFFAOYSA-N	424.473	3.470	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)Nc3ccc(OCC(F)(F)F)nc3)CC2)cc1	48199406	PYGQNUXDHFRENK-UHFFFAOYSA-N	419.407	3.244	30	40	HGEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(N3CCCC3)c2CO1	71282910	CHIDJJQPYITWCY-UHFFFAOYSA-N	420.513	3.100	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1	102929641	SWQPYBNCHYACCS-UDOZCRMJSA-N	411.429	3.435	30	40	HGEB	
CN(C)c1ncc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1	585293859	BDTQPUUAQJEUMO-HXUWFJFHSA-N	400.490	3.285	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)c(F)c1	1104384	DCJHHBAYURVFMB-CQSZACIVSA-N	410.239	3.443	30	40	HGEB	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1	5020881	MWMVKYUYGLXTCF-XDHOZWIPSA-N	409.851	3.020	30	40	HGEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1	9349893	ITTBOSGXBUVSHK-NRFANRHFSA-N	423.513	3.256	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccccc2C)CC1=O	16903597	LPKNPGRXEUPBHC-MOPGFXCFSA-N	405.498	3.287	30	40	HGEB	
CCN/C(=N\c1cccc(F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	27062790	HLZMIUUSXSJTPR-MRXNPFEDSA-N	415.446	3.186	30	40	HGEB	
COc1cc(/C=C2/C(=O)c3ccccc3S(=O)(=O)N2C(C)C)cc(OC)c1OC	32056310	WKUZBDGQRBMHDK-YBEGLDIGSA-N	417.483	3.349	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@]23C[C@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1	260842858	YBLNJGRHFJGOHI-VBKZILBWSA-N	418.902	3.452	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c([N+](=O)[O-])c1	408887126	OCYYFRIJCQTELY-XDHOZWIPSA-N	401.400	3.176	30	40	HGEB	
CCC[C@H]1C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1827459	CCCNVBSOVRUAME-BONVTDFDSA-N	420.121	3.190	30	40	HGEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(N(C)C)cc2)c(C)c1[N+](=O)[O-]	2733111	SIPDWZVVMTZLOX-VXLYETTFSA-N	414.495	3.006	30	40	HGEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)CC(=O)Nc1ccc(F)c(F)c1F	3457539	LGMLSZQRFOSVGT-UHFFFAOYSA-N	410.783	3.138	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(OC)c1	4736044	YNMMKVSIBSGMSK-UHFFFAOYSA-N	416.532	3.284	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	9763855	HVJOXZCDPKOBRJ-CYBMUJFWSA-N	414.424	3.291	30	40	HGEB	
COc1cccc(NC(=O)[C@@H]2CC(=O)N/C(=N/N=C(/C)c3ccc(F)cc3)S2)c1	13423974	CRFYJZGTKZXSDO-VJUVOTIISA-N	414.462	3.175	30	40	HGEB	
COc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1O	15018356	BBWZHIUFYAAITN-UFWORHAWSA-N	413.235	3.429	30	40	HGEB	
CC(C)(C)n1nnnc1[C@@H](c1ccc(C#N)cc1)N1CCN(c2ccccc2F)CC1	26439023	HBCPFSNBFVWYDC-OAQYLSRUSA-N	419.508	3.350	30	40	HGEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc3c(cc2Br)OCO3)c([N+](=O)[O-])c1	59503494	VWLAKQREJVRJKO-OMCISZLKSA-N	409.152	3.440	30	40	HGEB	
COCCn1c(C)cc(/C=N/N2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)c1C	3305788	GLLJXAHSMCJJEK-FSJBWODESA-N	420.425	3.443	30	40	HGEB	
CCCN(CCC)c1ccc(/C=N\N=C(\C)c2nnn(-c3nonc3N)c2C)cc1	4455869	CDNRPBAJFKYWRY-SJZPPUTKSA-N	409.498	3.010	30	40	HGEB	
CN(C)S(=O)(=O)c1ccc(N/N=C2\SC(=N)N=C2c2cc(F)ccc2F)cc1	6144206	FSHCHTCWPDARCZ-GEFZVHOESA-N	423.470	3.111	30	40	HGEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)c1C	8131167	LBWRAUKJJWASNN-HXUWFJFHSA-N	404.470	3.118	30	40	HGEB	
CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1	12419025	PXTRBSGCKVHTOR-UHFFFAOYSA-N	406.442	3.362	30	40	HGEB	
Cc1cc(Br)ccc1NC(=O)CNC(=O)[C@@H](C)Oc1ccc(C#N)cc1	17958558	FLRNVGPAMOGNCD-CYBMUJFWSA-N	416.275	3.151	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)c1	19973848	BWRVHWPTHAGLGS-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
CC(C)c1nc(N2CCN(CC(=O)NC3CCCCC3)CC2)c(C#N)c2c1CCC2	20591537	VUSUMGVNLDZOOH-UHFFFAOYSA-N	409.578	3.136	30	40	HGEB	
COc1ccc(/C=N/OCC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1OCc1ccccc1	20858556	GZRJFEAKIDFXOE-XUYLAZSVSA-N	412.486	3.261	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3ccccc3)c2C)c1	25963411	IXOYTTHJWORRPZ-UHFFFAOYSA-N	417.465	3.051	30	40	HGEB	
C=CCOc1ccc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	31118287	GOWYXPFKMUWQBI-UHFFFAOYSA-N	419.460	3.393	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	32186317	ZKHQQWPCQRLBED-MHWRWJLKSA-N	424.840	3.335	30	40	HGEB	
CS[C@@H]1C(C(=O)c2ccccc2Cl)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716385	SGLCAHQIGTXFLP-NSPYISDASA-N	409.891	3.004	30	40	HGEB	
COC(=O)c1cc(/N=c2\cc(C)c(C#N)c3[nH]c4ccccc4n23)cc(C(=O)OC)c1	102491732	PWVAWDWAVIYWGY-LKUDQCMESA-N	414.421	3.406	30	40	HGEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102888589	SHDMWGKQOLEQBA-MRJHHRETSA-N	424.497	3.163	30	40	HGEB	
Oc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1I	409056840	OIMBCGCTBUDOKS-RQZCQDPDSA-N	422.251	3.426	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2ccccc2c1=O	808313	FKUPZRWIGHOICO-UHFFFAOYSA-N	411.483	3.331	30	40	HGEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(F)cc4)nn3c2=O)cc1OC	2195479	NCJPEVPWUOUEFE-LDADJPATSA-N	409.442	3.078	30	40	HGEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(C(=O)OC)N=C3N=NNN32)cc1	2503055	SOLPQYAZGLLEQL-LJQANCHMSA-N	403.442	3.466	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)C1CC1	5323171	QOFMWFPHERWBNC-WWTZIWLLSA-N	405.328	3.005	30	40	HGEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(Br)c1	9323904	MFGQXHVFASIFHK-FCQRQVBFSA-N	418.222	3.498	30	40	HGEB	
CCC[C@H]1CC(=O)O[C@]1(C)C(=O)C[n+]1cc(Br)cc(Br)c1	12391601	UMEARLHRZVIJDS-BONVTDFDSA-N	420.121	3.190	30	40	HGEB	
C=CCn1cnnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CC[C@@H](C)C2	14199429	VFJAJCAPUPBHLF-LLVKDONJSA-N	406.533	3.168	30	40	HGEB	
O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	16739652	LKALPKNKLUZEGO-WFTJRACISA-N	423.454	3.210	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(C)cc2)cc1	17082848	MKDPWDQBZUDFFM-VQIMIIECSA-N	404.466	3.479	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1	32829874	FQQIJYWLCPCGRA-UHFFFAOYSA-N	407.352	3.082	30	40	HGEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC#N	33692295	GFDIYDCSSIALOR-UWVJOHFNSA-N	406.196	3.109	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1ccc(C(F)(F)F)cc1	35271431	TYXSQRGFWATSCR-UHFFFAOYSA-N	411.405	3.428	30	40	HGEB	
CC1(C)CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CCN1CC(F)(F)F	72308732	NNHPQPVZSNYCCQ-UHFFFAOYSA-N	414.497	3.396	30	40	HGEB	
CCCCCCCNC1=C(N2CC2)C(=O)C(NCCCCCCC)=C(N2CC2)C1=O	104214351	PLHINOXEBUSBBX-UHFFFAOYSA-N	416.610	3.313	30	40	HGEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224798295	ZKNINKILHRKEML-UHFFFAOYSA-N	405.472	3.262	30	40	HGEB	
CCOc1cc([C@H]2NC(N[N+](=O)[O-])=NC(C)=C2C(C)=O)ccc1OCc1ccccc1	408731732	PKZKQQUIJXITQN-OAQYLSRUSA-N	424.457	3.309	30	40	HGEB	
Cc1nc(Nc2nc(C(=O)NCC(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585295075	ZCWXQRXIQQJNFO-HNNXBMFYSA-N	413.551	3.074	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/S(=O)(=O)c1cccs1	11859811	WZYWFRDINNJCBU-PYJMFKHCSA-N	421.569	3.495	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@@H]2n2cncn2)cc1	13571561	DSUPBOWGYAQECD-WTIAFYNJSA-N	416.481	3.284	30	40	HGEB	
CN(C)S(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Br	15029952	LZJDBWBZBKIEBK-UHFFFAOYSA-N	422.304	3.018	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccco2)NC1=O)c1ccc(Br)cc1	16713208	FBOHFJOUYBUTLI-RMNBPEERSA-N	406.261	3.237	30	40	HGEB	
CCC(=O)N1CCN(c2nc(Cc3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	19708213	REQYTMBBBUCDNC-UHFFFAOYSA-N	418.541	3.454	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(Cl)cc1	102516146	YVDWZBDCBLRGNR-WOOAAIBNSA-N	413.905	3.499	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CSc2ccc(F)cc2)cc1	104308440	MXFHCOKKCRKKKD-PYCFMQQDSA-N	421.519	3.369	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(CC)C(=S)N2C)cc1OCC	409033358	LBXHIPDNYCIIIY-UVTDQMKNSA-N	423.332	3.280	30	40	HGEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=C3SCCC(=O)N32)cc1OC	2486971	ZISSVNREKVWRSW-IBGZPJMESA-N	416.499	3.473	30	40	HGEB	
Cc1cccc(NC(=O)CN2CCC(NC(=O)Nc3ccc(C#N)cc3)CC2)c1C	4908658	CFQWSOISKHMVMB-UHFFFAOYSA-N	405.502	3.400	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCc1c[nH]c2ccccc12	5017930	DYKGSHQESOCKRJ-UHFFFAOYSA-N	406.398	3.452	30	40	HGEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)ccc1O	6793332	SEUVJJIZRGLOPN-LJQANCHMSA-N	403.438	3.444	30	40	HGEB	
Cc1ccc(N2C[C@@H](C(=O)O/N=C(\N)c3cccc(C(F)(F)F)c3)CC2=O)cc1	14074986	BINTXCVTUPRUAF-AWEZNQCLSA-N	405.376	3.230	30	40	HGEB	
O=C(O)COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1	18196332	IVDZIJNCZKDLAM-XCLFUZPHSA-N	422.466	3.219	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	36638628	PWDOCSRXGNKTIO-ATQANIKSSA-N	420.478	3.353	30	40	HGEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1	104028570	OSFQVFQHYHTILD-OAHLLOKOSA-N	416.393	3.465	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCc2cccnc2)cc1)S(=O)(=O)c1ccccc1	224471356	AGFDIWYTWPZMDQ-UHFFFAOYSA-N	421.522	3.389	30	40	HGEB	
N#Cc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408538049	YSDLBBFAUOJIPW-AWEZNQCLSA-N	400.316	3.179	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3)n2N)sc2c1CCCC2	2143709	QWIHEHGRIJVJFA-UHFFFAOYSA-N	410.528	3.202	30	40	HGEB	
O=C1c2ccccc2C(=O)N1CCC(=O)N1CCCS/C1=N\Cc1ccccc1	3427774	WJVUXZFBQSDAML-FCQUAONHSA-N	407.495	3.194	30	40	HGEB	
COc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	3847069	WFCCNTAYDVKMLC-RPBOFIJWSA-N	410.436	3.078	30	40	HGEB	
COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc3c(c2)OCO3)S1	4551544	LQQJRUQOCCPFFG-QBEKEKFNSA-N	413.455	3.014	30	40	HGEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(c2ncccn2)CC1	6590840	GKZBPLZVCDWEFJ-UHFFFAOYSA-N	401.495	3.462	30	40	HGEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@@H]21	16034245	CFAUNHRSEJYEBL-GUDVDZBRSA-N	419.282	3.461	30	40	HGEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@H](c1ccccc1)c1nccn1C	22261291	IAHZRIUFYQHIOW-QFBILLFUSA-N	412.453	3.345	30	40	HGEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(C)c(NC(C)=O)c1)=C2	79188312	ZVBKGTCBPMCDRV-UHFFFAOYSA-N	408.454	3.402	30	40	HGEB	biogenic
CO[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@]1(O)C(=O)COC(C)=O	118924610	ZMUYLMWCKGEYRU-TXTYPXRISA-N	418.530	3.007	30	40	HGEB	
CSc1nnc(-c2ccccc2)n1/N=C/c1c(C)n(C)n(-c2ccccc2)c1=O	2738491	TVDBIZJCSKFUPC-HYARGMPZSA-N	404.499	3.347	30	40	HGEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nnnn32)c(OC)c1	9660421	LIWFLFZRSJIBHD-SPLOXXLWSA-N	403.442	3.106	30	40	HGEB	
CN(CCC#N)C(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc3c(c1)OCO3)N2	12848100	VUXROZUHGZLJGW-LRDDRELGSA-N	421.379	3.258	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2CCCOC(C)C)cc1OC	16839835	VLUOKYUXMRHWRB-LJQANCHMSA-N	403.475	3.193	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237444	INPQDMIJAYNMKM-JOCHJYFZSA-N	406.526	3.324	30	40	HGEB	
O=C(NCCCN1CCCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337239	KIIGUFMTLUTLDL-UHFFFAOYSA-N	413.525	3.273	30	40	HGEB	
Cc1nc(C2CC2)nc(SCC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)c1C#N	32770785	AEPUHCHEBIYMSW-GFCCVEGCSA-N	410.499	3.275	30	40	HGEB	
C[C@@H]1Cc2cc(-c3csc(N/N=C/c4ccccn4)n3)ccc2N1S(C)(=O)=O	58010430	ANAIQRTUVAKOKU-SRRANQMSSA-N	413.528	3.362	30	40	HGEB	
C=CCn1c(=N)c(C(=O)N[C@H](C)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21	100627527	SNASXAGFCODNCO-MRXNPFEDSA-N	413.481	3.114	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1	102641234	AWZVAVHPTXSBKV-WMZGQSCCSA-N	423.465	3.305	30	40	HGEB	
Cc1cccn2c(=O)c(/C=N/CCO)c(Nc3ccc(SC(F)F)cc3)nc12	1738684	QRJNRVUKBDKSTK-SSDVNMTOSA-N	404.442	3.472	30	40	HGEB	
CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	2374381	MSKNTEITCDHFSQ-DHRITJCHSA-N	420.473	3.187	30	40	HGEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OCc2ccc(Br)cc2)c1	4749650	MNIHPXAHHRNRLN-KEBDBYFISA-N	414.263	3.261	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)c(OC)c1	5045084	PQOHBAMQBBYUGB-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
COCCCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccccc1	11859599	VQLLULNJHBDDBL-SMNQVOTKSA-N	416.524	3.384	30	40	HGEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1	19973875	VSBUFSXGAHCYLZ-GOSISDBHSA-N	400.500	3.287	30	40	HGEB	
C=CCOc1ccc(C(=O)O[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OC	25993880	SXRWIJBCQXHVMU-INIZCTEOSA-N	400.475	3.490	30	40	HGEB	
N#Cc1c(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)sc2c1CCC2	95966388	PBKYUUYWZSUSSY-UHFFFAOYSA-N	423.567	3.479	30	40	HGEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)OC)cc2)S/C1=N\c1ccccc1	4996770	DVKLDIQUNJNDTF-JEBJBBSMSA-N	411.483	3.453	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	5023568	HUZJHEBNLMMOAR-OQRKLSJKSA-N	404.422	3.264	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	8837637	PXFQOWWPGUHOPA-JBCNATCCSA-N	424.472	3.374	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	13003174	XGTLWEULLYKMDW-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc(F)c1	19848744	ANZQZOYNVBESFK-SFHVURJKSA-N	401.365	3.408	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	20445344	KCXSPPRGQFLJFE-PXHRADQGSA-N	420.478	3.353	30	40	HGEB	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	408732528	WJLQCJNRVNLLDI-NRFANRHFSA-N	420.469	3.182	30	40	HGEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1	409351216	ZKYVVRDEMFCJPI-UHFFFAOYSA-N	421.526	3.433	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C([N+](=O)[O-])(c5ccccc54)[C@@H]3C2=O)cc1	409369473	OSOSCDANLAGIKI-LQDNNDEMSA-N	421.412	3.343	30	40	HGEB	
C[C@H](NC(=O)C1CCC2(CC1)NC(=O)NC2=O)c1ccc(-c2cccc(C#N)c2)cc1	543918690	IXMBQDGNDKRECH-NQDWNACJSA-N	416.481	3.171	30	40	HGEB	
N#Cc1c(F)cccc1-n1ccc(NC(=O)NCCNC(=O)CC2CCCCC2)n1	611600250	OCCNDILUTMKKPP-UHFFFAOYSA-N	412.469	3.091	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1	5408693	RYODNAMSMWNZQR-GHNGSUTGSA-N	400.500	3.130	30	40	HGEB	
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	5516310	TUSNMUUTGKROKQ-MYLWSRITSA-N	416.524	3.490	30	40	HGEB	
C=CCN(Cc1nc2ccc([N+](=O)[O-])cc2[nH]1)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1	6014763	LFCMOTFLDFFPCF-UHFFFAOYSA-N	407.390	3.444	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=S)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	9229666	KYKUEVHLQIVAJG-FMIVXFBMSA-N	410.455	3.037	30	40	HGEB	
COc1cccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9451197	TUFAJDZGNWNUAY-HTSCIXTASA-N	422.572	3.267	30	40	HGEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nnnn32)c(OC)c1	9660420	LIWFLFZRSJIBHD-QKKBWIMNSA-N	403.442	3.106	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	44843995	VLUGMPGPQMLOOX-OAHLLOKOSA-N	418.515	3.147	30	40	HGEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccco2)nc1C	102879676	NZJDYEMHMKUKJL-DPEHCCBOSA-N	424.434	3.457	30	40	HGEB	
N#CC1(c2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1	222540070	JQNSZZNSTFGTOB-KRWDZBQOSA-N	409.511	3.281	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3cc(C)c(C)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408753582	NNWBCWLLFCETLX-CTJICSLTSA-N	410.455	3.286	30	40	HGEB	
CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1cccc(Nc2ccc(C#N)nc2)n1	585294433	FKLJHWWMBMUBNJ-IBGZPJMESA-N	417.473	3.329	30	40	HGEB	
COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1OC	3318797	RQTJZLKCPPJPBX-UHFFFAOYSA-N	400.456	3.311	30	40	HGEB	
COc1cc2c(cc1OC)[C@@H]1C/C(=N\CC(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2	3984307	BXZIGVYJZXSBJT-WTJYETQFSA-N	412.486	3.176	30	40	HGEB	biogenic
O=C(CC1CCCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	6659011	DEMBQTKLTYBNIW-OVGZCAFISA-N	410.536	3.398	30	40	HGEB	
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	6855391	RYWFTNOOUZJXNY-NRFANRHFSA-N	418.449	3.482	30	40	HGEB	biogenic,in-vitro
COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C2CCCC2)C(C)=C1C(C)=O	12402663	FMZMSWYUYNUUSW-HXUWFJFHSA-N	424.419	3.374	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)c1	13212846	VHCZUVFRCBRXNM-FQEVSTJZSA-N	401.422	3.264	30	40	HGEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)c3ccc(Cl)cc3)S2)ccc1O	16739620	PRWVPFTVHWVOOV-GVLJNOETSA-N	417.874	3.249	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1nc(-c2ccc(F)cc2)cs1	40114721	KUCDWSXNNATTKE-UHFFFAOYSA-N	408.418	3.059	30	40	HGEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1cccc(F)c1	225871628	TXOLOCVXRCQDKZ-UHFFFAOYSA-N	419.460	3.185	30	40	HGEB	
N=c1nn[nH]n1/N=C\c1cn(Cc2ccc(Cl)cc2Cl)nc1-c1ccccc1	408735139	KALIDQMHQMEHSC-AFPJDJCSSA-N	413.272	3.186	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC	409081203	PDFOPZOEQNZRPB-BRYHAGSVSA-N	403.525	3.478	30	40	HGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)c(OC)c1	5321505	DYLQMYCJYZKCQN-WHEQGISXSA-N	418.453	3.417	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@@H]3c3ccccc3)CC2)cc1	9958058	YIEGFOWXARHAIR-JOCHJYFZSA-N	423.538	3.323	30	40	HGEB	
C=CCS(=O)(=O)N1CCC[C@@H](c2cc3nc(CC)cc(C(F)(F)F)n3n2)C1	19522243	MWCZMWQKWLNFLD-GFCCVEGCSA-N	402.442	3.006	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	22078862	WGZNPZVSKSHRSN-NRFANRHFSA-N	407.514	3.283	30	40	HGEB	
C=CCc1cc(CNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	50527394	CDTOHILHRYYBHI-UHFFFAOYSA-N	401.459	3.388	30	40	HGEB	
N/C(=N/OCC(=O)NCc1cccc(Cl)c1)c1cccnc1Oc1ccccc1	58014619	FVXJTBNEGUORFX-UHFFFAOYSA-N	410.861	3.481	30	40	HGEB	
COc1cc(C#N)ccc1OCCCC(=O)N1CCN([C@H](C#N)c2ccccc2)CC1	95364995	FZAOQZSCAOFFKP-OAQYLSRUSA-N	418.497	3.135	30	40	HGEB	
Cc1nn(-c2ccccc2F)c(C)c1[C@@H]1COCCN1C(=O)c1ccc(C#N)cn1	95998593	SIIZSSGNYFXRKF-FQEVSTJZSA-N	405.433	3.109	30	40	HGEB	
CC1(C)OB(c2c([Si](C)(C)C)cn(Cc3ccccc3)c(=O)c2Cl)OC1(C)C	169811394	OGSKPTGQKPVZAO-UHFFFAOYSA-N	417.818	3.394	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)c([N+](=O)[O-])c1	222251226	FMFULUPKEATSJR-CBBIDXQUSA-N	421.409	3.395	30	40	HGEB	
COC(=O)[C@@]1(C#N)[C@H](c2cc(OC)cc(OC)c2)[C@@H](C#N)N2c3ccccc3C=C[C@@H]21	5798320	ILYXQJOEDNAPFJ-GBEXAXCTSA-N	415.449	3.278	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccccc2-c2cccs2)C1=O	72391031	XPCQSQQXXABPRI-LJQANCHMSA-N	412.555	3.467	30	40	HGEB	
COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1	96316616	VQKNVDMTYTWAPP-PZUDMAOCSA-N	402.501	3.070	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	100199620	YTLXKLVBJVXWPN-JDFSFOMBSA-N	403.394	3.242	30	40	HGEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	101310890	MHTIBKYAHNECNH-SFEXGQDGSA-N	420.943	3.184	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102803796	LLSWTHTVNVOPJB-WOOAAIBNSA-N	422.462	3.479	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OC(C)C)c(Br)c2)C(=O)NC1=S	408901926	IYTPIDGXWZMSEM-XYOKQWHBSA-N	409.305	3.049	30	40	HGEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1O	5024376	ATCUNCGIQKQWMZ-PDGQHHTCSA-N	406.438	3.358	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(O)c(/C(=N/Nc3ccccc3)[C@@H](O)c3ccco3)nc2c1	18010430	OJVZCQBOPJQJNB-ODHYRZOZSA-N	405.370	3.386	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	20150089	MYWXXENQVMWZFE-FQEVSTJZSA-N	405.454	3.358	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Oc1nc(N)c(C#N)c(N)c1[C@H]2c1cccc([N+](=O)[O-])c1	36559240	OVANFQWUEOAFFC-HNNXBMFYSA-N	405.414	3.193	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)c(OC)c1	102876121	SUSRSHAJKAULCF-GHNGSUTGSA-N	417.845	3.122	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cccc(Br)c3)C2=O)c1	408536112	PTYVZVGNUBBBND-HNNXBMFYSA-N	400.232	3.359	30	40	HGEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1O	4199406	YLCRGWSMPLZJLB-PXLXIMEGSA-N	411.510	3.012	30	40	HGEB	
CCCCCCCn1c(SCC(=O)OCCCCC)nc2c1c(=O)[nH]c(=O)n2C	8716723	TZKASRPBZSYUPQ-UHFFFAOYSA-N	424.567	3.219	30	40	HGEB	
N#CCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	13635312	DJVLUMOGKPKQOQ-HXUWFJFHSA-N	407.271	3.190	30	40	HGEB	
Cc1ccc(/N=C(\N)NC2=N[C@@H](CC(=O)Nc3cc(Cl)ccc3C)C(O)=N2)cc1	22607495	GAYDMEROGAEWGN-INIZCTEOSA-N	412.881	3.216	30	40	HGEB	
Cc1cccc(O[C@@H](C)C(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1	33021836	UBQUQGLGMQVHFE-KRWDZBQOSA-N	403.486	3.151	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33936434	OQOZRMVFEHAYCX-JLBUNGTFSA-N	415.461	3.392	30	40	HGEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C(=O)c5ccco5)CC4)[C@H]3C[C@@H]12	49604877	VOSKLAZEFVHLSS-FINVBEJZSA-N	412.530	3.352	30	40	HGEB	biogenic
N#Cc1cc(N)ccc1N1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1	70462175	WSLFLIWUIBACPW-UHFFFAOYSA-N	405.285	3.175	30	40	HGEB	
COc1ccc(C(=O)Nc2c[nH]nc2[C@@H]2CCCN(c3ncccc3C#N)C2)cc1	95999584	VQRFURMYOIRWRR-QGZVFWFLSA-N	402.458	3.321	30	40	HGEB	
CC(=O)O[C@@]1(C(C)=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	118933233	YRFXGQHBPBMFHW-NILQMCQGSA-N	418.505	3.494	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229502	ZSRAFIGGUAYBRO-DOBSKLICSA-N	410.605	3.242	30	40	HGEB	
CCOC(=O)Cn1c(C)c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc21	409178628	NIFBGUTYOPYQJW-WFCNHUNLSA-N	419.481	3.044	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cn(CCOc3ccccc3)c3ccccc23)C1=O	409210411	JQXOKCXCZCDKKI-HMMYKYKNSA-N	415.449	3.368	30	40	HGEB	
N#Cc1ccc(N2C[C@@H]3CN(C(=O)Cc4cccc(C(F)(F)F)c4)C[C@H]3C2)nc1	1889149206	IIHGMXSIQALMIB-IAGOWNOFSA-N	400.404	3.109	30	40	HGEB	
Cc1[nH]c2ccccc2c1CCN/C(O)=N/S(=O)(=O)Oc1ccc(Cl)cc1	3622355	DQZRHCWIOBFNOX-UHFFFAOYSA-N	407.879	3.500	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@]3(C[C@H](COCCCCC)OC3=O)C(=O)O2)cs1	4112357	DBUYRAXJGMLGTE-UAOJZALGSA-N	408.520	3.412	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	5483597	VUAZRNNBDDJLIX-KRWDZBQOSA-N	402.366	3.168	30	40	HGEB	
COc1ccccc1C(=O)Oc1ccc(/C=N/Nc2nnc(C(C)(C)C)c(=O)[nH]2)cc1	6363928	VIYFQZJBDIJVSG-YDZHTSKRSA-N	421.457	3.136	30	40	HGEB	
C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1cc2ccccc2o1	7016347	ZSIXYJOQDWGLOE-HYARGMPZSA-N	415.471	3.062	30	40	HGEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1	9358797	QMXKNJVQALYNTO-IBGZPJMESA-N	413.470	3.164	30	40	HGEB	
N#Cc1c(NC(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)sc2c1CCC2	9503712	BADKKJFNNHICOA-UHFFFAOYSA-N	424.526	3.103	30	40	HGEB	
COc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1	12421030	UBZJPGGHGYTRJH-UHFFFAOYSA-N	412.471	3.084	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(O)c2)cc1	13110761	RWEIJBHZXQLBOG-UYAOXDASSA-N	409.438	3.158	30	40	HGEB	
C=C(C)Cn1nnc2c(sc3nc(N4CCCC4)c4c(c32)CC(C)(C)OC4)c1=O	13734901	ZMXMQIATNDKHPG-UHFFFAOYSA-N	411.531	3.429	30	40	HGEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O	16903578	TUNNGAUCFZHTNT-OALUTQOASA-N	405.498	3.287	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	19212823	CPVXEJDBWBUQIM-JOCHJYFZSA-N	406.526	3.324	30	40	HGEB	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)Cc2ccccc2)C=C1C	30881371	LNLZSWBADSCWCE-FKBYEOEOSA-N	416.587	3.100	30	40	HGEB	biogenic,in-vitro
COc1cc(/C(O)=N/S(=O)(=O)Cc2ccccc2)cc(OC)c1Br	48596204	NZHWXGGDGLHFJK-UHFFFAOYSA-N	414.277	3.301	30	40	HGEB	
CC(=O)c1cccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)s2)c1	83862095	ITJKWHKOGUGATN-UHFFFAOYSA-N	418.290	3.437	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccnc1	102507913	GISBSUOYPSQPFI-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(O)cc1	102892793	DOBBCLBTCNDVIV-YDJIHCHBSA-N	411.454	3.248	30	40	HGEB	
O=C(C[n+]1cccc(Br)c1)c1ccc(I)cc1	1667001	KQCZLUDDPQHZAJ-UHFFFAOYSA-N	403.037	3.224	30	40	HGEB	
Cc1c(OC(=O)N2CCOCC2)ccc2c1O/C(=C\c1ccc3c(c1)OCO3)C2=O	5443460	PNPBJCGKAPDGBU-ODLFYWEKSA-N	409.394	3.171	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(C(=O)OCC)cc2C)cc1)S(C)(=O)=O	10447069	CHQSCRPDDUISGQ-UHFFFAOYSA-N	416.499	3.376	30	40	HGEB	
C=CCNC(=S)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1	18077379	VHLQHFWWDSAJGH-UHFFFAOYSA-N	407.547	3.235	30	40	HGEB	
CCOc1cc(C=O)ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	20113744	GXOJLZMYHAATTJ-GOSISDBHSA-N	423.465	3.247	30	40	HGEB	biogenic
Nc1nc(N2CCOCC2)nc2c1[C@@H](c1ccccc1Cl)C1=C(CCCC1=O)N2	20635593	PZJUDSOBVOQTBF-INIZCTEOSA-N	411.893	3.113	30	40	HGEB	
COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4/N=C2/C(=O)Nc3ccccc32)cc1	32095960	MHBOPYNTNYKGAB-UHFFFAOYSA-N	416.525	3.161	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1C(F)(F)F	34859017	MNFCVIDCVOMCCN-UHFFFAOYSA-N	411.405	3.428	30	40	HGEB	
N#Cc1c(N)nc(N2CCC[C@H](O)C2)c(C#N)c1[C@@H](C#N)Cc1ccc(F)cc1Cl	35262620	VVOGDOXCMLHAHO-HIFRSBDPSA-N	424.867	3.011	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(C)ccc21	100874072	ALCKTZKBQZNUAK-MRCUWXFGSA-N	415.540	3.189	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	102717915	HKLGJYCFCUYUNX-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	102803362	VLTNUEMAOSBZGV-HVESIFNPSA-N	409.354	3.419	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccn2)cc1	102804976	JKPCHPGSKWRCLS-YDJIHCHBSA-N	402.454	3.099	30	40	HGEB	
N#Cc1cccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1	222628108	YFFVJLBCKILGLC-UHFFFAOYSA-N	413.499	3.187	30	40	HGEB	
C=CCc1cc(C(=O)N2CC[C@H](c3cc(=O)[nH]c(-c4ccccn4)n3)C2)ccc1OC	19559142	SPMSWNDYYXHFSY-SFHVURJKSA-N	416.481	3.199	30	40	HGEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)[C@H](c2ccc(Cl)cc2)[C@H](C#N)C(=O)N3)cc1	19957458	GQVBSRPLFSCEIG-JKSUJKDBSA-N	421.844	3.399	30	40	HGEB	
CS(=O)(=O)Nc1ccccc1C(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1	24833102	FGNWOEOCULBDEQ-UHFFFAOYSA-N	412.496	3.229	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)c1ccccc1	32634178	XVJNXAHVXDOJES-VFAFWLKOSA-N	406.916	3.255	30	40	HGEB	
CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1cccc(C(=O)O)c1	100260795	ZRWLYRDALGQUID-KBCROIKQSA-N	412.423	3.082	30	40	HGEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)s1	137621533	KHSWCCHPXIVBPY-SFRCHEHXSA-N	400.485	3.429	30	40	HGEB	
Cc1ccc2[nH]c3c(=O)n(/N=C/c4cccc(Br)c4O)c(O)nc3c2c1	2278590	PDTHTFDCASRSGT-DNTJNYDQSA-N	413.231	3.242	30	40	HGEB	
N#CCCN(CCC#N)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1	3305088	DMIDVMCPYQFWNV-UHFFFAOYSA-N	422.938	3.174	30	40	HGEB	
CSc1ccc(/C=N/N2CC(=O)N3Cc4[nH]c5ccccc5c4C[C@H]3C2=O)cc1	4045103	GIPQXLKABZTPAE-BLXMRYOQSA-N	404.495	3.019	30	40	HGEB	biogenic
CCOC(=O)c1cccc(NC(=O)N2CC[C@@H](CC(=O)N(C)CC#N)[C@@H](CC)C2)c1	5414915	AIJJJJGLAUVJDW-IRXDYDNUSA-N	414.506	3.115	30	40	HGEB	biogenic,in-vitro
CSc1nc(C2CC2)cc(C(=O)OCC(=O)Nc2cc(C(C)C)no2)c1C#N	10711814	CGCYSFMERUDVMR-UHFFFAOYSA-N	400.460	3.459	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	32609560	GEGDQLBCFSWYMU-HNNXBMFYSA-N	408.395	3.229	30	40	HGEB	
CCOC(=O)c1[nH]c2ccccc2c1/N=C(\O)[C@@H](C)N1CCC2(CC1)OCCO2	82110934	GQWHHLZGQOXTJA-CQSZACIVSA-N	401.463	3.160	30	40	HGEB	
CO[C@@H]1CCN(CCCOc2cccc(C#N)c2)[C@H](CNC(=O)OC(C)(C)C)C1	97082006	ABONCZHBUIBPGO-RBUKOAKNSA-N	403.523	3.331	30	40	HGEB	
COc1cccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101313441	NKXPPEADFFCRSU-CQOSDQHZSA-N	422.572	3.267	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	205705652	OMIZGZLZIROMKM-OQLLNIDSSA-N	423.874	3.349	30	40	HGEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1OC	408705356	CWGUESMTBBDRFX-UHFFFAOYSA-N	400.500	3.461	30	40	HGEB	
CN1C(=O)S[C@H](CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)C1=O	12233962	CRYLTONSGSATGZ-LJQANCHMSA-N	421.522	3.489	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccncc1	19973945	ALANPOZZBHERQI-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1	36310488	DZCBARCBZHVVHM-BZSISCHUSA-N	402.560	3.486	30	40	HGEB	
CO[C@H]1CCN(CCCOc2cccc(C#N)c2)[C@@H](CNC(=O)OC(C)(C)C)C1	97082009	ABONCZHBUIBPGO-MOPGFXCFSA-N	403.523	3.331	30	40	HGEB	
CCCCN(CCCC)c1ccc(C(NCCO)=c2ccc(=C(C#N)C#N)cc2)cc1	2274757	JEHLMLBTFDBQRZ-UHFFFAOYSA-N	416.569	3.029	30	40	HGEB	
CC1=C2[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@@H](O)c4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O	4027252	RPDUTZMLPJVYHS-RMTAFTADSA-N	409.526	3.454	30	40	HGEB	biogenic
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccn2)c1	4629652	IPQSNUJXDYOJIX-HXUWFJFHSA-N	410.470	3.484	30	40	HGEB	
C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1	4694596	QDVRFINZJOWKOW-UHFFFAOYSA-N	413.326	3.487	30	40	HGEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OCC#N	4739161	GFDIYDCSSIALOR-UFWORHAWSA-N	406.196	3.109	30	40	HGEB	
COc1ccc(N/N=C/c2ccc(/C=C/c3nc(O)nc(O)c3[N+](=O)[O-])cc2)cc1	5513759	DHCNMYVZYFRJNA-NEHYNPCWSA-N	407.386	3.421	30	40	HGEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc5c(c4)OCO5)CC3=O)n2)cc1	9423015	WTCSHNWBOBIOLR-UHFFFAOYSA-N	407.451	3.264	30	40	HGEB	
COCc1cc(C)nc(NN/C=C2/C(=O)N(c3ccc(C)c(C)c3)N=C2C)c1C#N	16312142	PCDPXRPBLIAVPP-RGVLZGJSSA-N	404.474	3.248	30	40	HGEB	
Cc1c(N/C(=C/C(=O)c2ccc(Cl)cc2)C(=O)O)c(=O)n(-c2ccccc2)n1C	19142785	DNCNUAQOCZVIGE-SFQUDFHCSA-N	411.845	3.401	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1	32739263	KCPLYKKXLZVMAE-UHFFFAOYSA-N	422.466	3.287	30	40	HGEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)CC3(CCCCC3)CC2=O)c(OC)c1	70019587	NIWZMZZFIPFSSP-SFHVURJKSA-N	401.503	3.263	30	40	HGEB	
N#C[C@@H](C(=O)C[C@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1	70036906	SHPLDULGLSJJSB-KOLCDFICSA-N	402.419	3.316	30	40	HGEB	
C[C@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1ccc(Br)cc1	84001626	RTNLUPWBOWWRJP-AAEUAGOBSA-N	406.298	3.069	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	100228914	QIKAXQVLNLCFNZ-SXNGBUNZSA-N	403.394	3.242	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C3=C(O)N=C(O)N(C)C3=NC3=C2C(=O)c2ccccc23)c1	104169634	UTZPZPZDXUPYOE-INIZCTEOSA-N	417.421	3.436	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3cc(C(=O)O)ccc3Cl)C(=O)NC2=S)cc1	408753773	HZIYUHTZOLJMSE-OGTYSZTOSA-N	415.858	3.113	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1Cl	409213047	OCAKEJAEXLIAJG-GHXNOFRVSA-N	416.307	3.380	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	795063	PSSXCQKMTIDQLE-IFXJQAMLSA-N	413.426	3.054	30	40	HGEB	
O=C1C(Cl)=C(N2CCC[C@@H]2C(=O)NCc2ccccc2F)C(=O)c2ccccc21	1390306	UCJSGZCGCZZROR-QGZVFWFLSA-N	412.848	3.436	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)C[C@@H]1Sc2ccccc2NC1=O	3436104	GTRMMBFPOBHGTK-INIZCTEOSA-N	415.858	3.196	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	4944975	JBNIJRAKDJNNFN-QHLBDZCJSA-N	415.461	3.392	30	40	HGEB	
C=C(C)Cn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCC3	5017263	LYWFNOCZZKHGAS-UHFFFAOYSA-N	406.529	3.137	30	40	HGEB	
CC1CCN(c2nc(SCC(=O)N3CCOCC3)c(C#N)c3c2CCCC3)CC1	20588771	LPSIAPPXUREGSJ-UHFFFAOYSA-N	414.575	3.019	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2ccc(OC)c(OC)c2)C3=O)CC1	20624785	YRAFPJKURKLCAK-HMAPJEAMSA-N	424.497	3.163	30	40	HGEB	
N#Cc1ccsc1NC(=O)CCN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21	32764653	QYZRMDIRPUAYJG-IBGZPJMESA-N	424.526	3.228	30	40	HGEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)[C@@H](C)N3Cc4ccccc4C3=O)n2)cc1	95479044	RBPJGNVUEODOEY-CQSZACIVSA-N	405.458	3.231	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	101310886	VQZYGBVZSORACW-JROKQLJMSA-N	420.943	3.184	30	40	HGEB	
COc1cc2c(cc1OC)-c1cc(-c3ccc4c(c3)OCO4)c(C#N)c(=N)n1CC2	101345860	OXXOIEUVCXPCPF-UHFFFAOYSA-N	401.422	3.475	30	40	HGEB	biogenic
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(O)cc2)cc1	102888590	SHDMWGKQOLEQBA-JBCNATCCSA-N	424.497	3.163	30	40	HGEB	
CC(=O)c1c(C#N)c2c3ccccc3n(C)c2n(S(=O)(=O)c2ccc(C)cc2)c1=O	199411904	KQEXZCMZVYPYHY-UHFFFAOYSA-N	419.462	3.113	30	40	HGEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225075978	CYKBRIFXHRXBDC-UHFFFAOYSA-N	404.444	3.461	30	40	HGEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(=O)OC	409034631	IEQVFSZYYYWPLE-FINSYCMTSA-N	420.281	3.351	30	40	HGEB	
C#CCOc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409073983	OTSZTTVVJVPBIG-VXLYETTFSA-N	405.208	3.219	30	40	HGEB	
COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(I)c1O	409081657	HMDNMAUZQRBBGF-GHXNOFRVSA-N	421.190	3.350	30	40	HGEB	
CC(=O)N[C@H](CSCC1=C(CCCCCCC[C@@H](C)O)C[C@H](C)C1=O)C(=O)O	1772591573	FZLGCJMYIRCALL-QMTMVMCOSA-N	413.580	3.326	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc3cc4c(cc3nc2Cl)OCCO4)cc1	2423116	OKYGZEHVQCVNQB-SRZZPIQSSA-N	417.874	3.280	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2F)sc2c1CCCC2	4546234	PGRXJNPOVAJAPJ-UHFFFAOYSA-N	414.491	3.344	30	40	HGEB	
COC(=O)[C@@]1(C#N)[C@@H](c2cc(OC)cc(OC)c2)[C@@H](C#N)N2c3ccccc3C=C[C@@H]21	5798323	ILYXQJOEDNAPFJ-PIATZUFCSA-N	415.449	3.278	30	40	HGEB	
CCOc1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13098972	XKGSSSTVYZRMED-JLHYYAGUSA-N	413.499	3.208	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1	13555131	VAALHCITPYDXEV-XZHYIPMRSA-N	420.943	3.184	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(OC)cc1	13945034	OGSJMHSUIOTKIG-NSHDSACASA-N	416.532	3.419	30	40	HGEB	
C/C(=N\Nc1ccc(S(=O)(=O)N2CCCCC2)cn1)c1ccc(C)c([N+](=O)[O-])c1	21322762	YBCHXOZLOZCATP-RCCKNPSSSA-N	417.491	3.309	30	40	HGEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1	32506401	RVRQIQWQWQSTBL-WUPXRIJDSA-N	420.478	3.353	30	40	HGEB	
C=CCn1c(S)nc2cc(C(=O)Nc3ccc4oc(N(C)C)nc4c3)ccc2c1=O	101689346	QMTGRKGRIDFOTP-UHFFFAOYSA-N	421.482	3.331	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	219749407	YDCWJQOEBSWYGH-GOSISDBHSA-N	403.891	3.198	30	40	HGEB	
COC(=O)[C@H](C)Oc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O	409366020	YOFKGHMLDARAKV-AWEZNQCLSA-N	417.421	3.078	30	40	HGEB	
CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2394494	ACIVIROIWGZWTE-GOSISDBHSA-N	409.534	3.358	30	40	HGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccncc1	4292294	GAJUTIVDBCBMGA-MRXNPFEDSA-N	412.515	3.474	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	5307437	FKTZCBMLUOHNTI-ZEYQEJGOSA-N	406.573	3.254	30	40	HGEB	
FC(F)(F)c1nn(CN2CCCCC2)c(=S)n1/N=C/c1ccc2c(c1)OCO2	5636186	JNSSHHXGOCWVHX-ZVBGSRNCSA-N	413.425	3.487	30	40	HGEB	
COc1cc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc(OC)c1OC	12418637	IAWPCTGRNYZZJU-PZKPASOESA-N	422.441	3.221	30	40	HGEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(C(=O)O)c(O)c1	13943516	HOAYJQAFNKBGNR-QJOMJCCJSA-N	421.438	3.405	30	40	HGEB	
N#CCc1ccc(OC[C@@H](O)CN2CCN(Cc3cccc4ccccc34)CC2)cc1	22935031	YOQVKXQZHDZXAL-DEOSSOPVSA-N	415.537	3.463	30	40	HGEB	
NC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)cc1	95101384	MNEQTDQANSOSAX-GOSISDBHSA-N	406.369	3.301	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	101306530	FKTZCBMLUOHNTI-CQOSDQHZSA-N	406.573	3.254	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1	102430321	PPSFJQYNKZKHNU-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	703096	LIOHIAIWWGHKBB-UTKZUKDTSA-N	421.449	3.215	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)c(OC)c1	795058	YDDPAVLBWNNKTQ-LIRRHRJNSA-N	413.426	3.054	30	40	HGEB	
COCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccs1	2414779	YOEHNDOZFIEEFX-WSDLNYQXSA-N	418.482	3.193	30	40	HGEB	
CCCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(SCC#N)nc2c1	12415092	IGGCNBWOWKYMAZ-UHFFFAOYSA-N	406.511	3.395	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@@H]3C(=O)O)OCO4)cc1OC	18199216	JLXFRZQWQQTMLF-QKVFXAPYSA-N	423.421	3.427	30	40	HGEB	
CC(C)OC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N	19852912	AGTXHUJXODQPGU-UHFFFAOYSA-N	400.485	3.139	30	40	HGEB	
CC(=O)Nc1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1	197753444	ONATXOMKEIKDDV-ZVHZXABRSA-N	404.470	3.209	30	40	HGEB	
C=C(C)COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	219787382	FQXZYZKEESPARO-UHFFFAOYSA-N	414.527	3.097	30	40	HGEB	
N#Cc1ccnc(O[C@@H]2CCCN(S(=O)(=O)c3cc(Cl)ccc3Cl)C2)c1	575611985	HVXHMPFLIMBFQI-CQSZACIVSA-N	412.298	3.492	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC	1085001	QHMQGPWGYDDNIJ-QGZVFWFLSA-N	401.459	3.194	30	40	HGEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/c1ccccc1Br	4739251	OYLCIXQPCHSBFV-AINDZBIGSA-N	402.273	3.216	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1	5488705	MWXOCGLWOZJAJQ-NHFXJNLRSA-N	412.486	3.360	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)c(OC)c1	8996641	LGFIEFJYEBLOAS-KRWDZBQOSA-N	403.456	3.077	30	40	HGEB	
COC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1cccc(C#N)c1	10353822	SFTLLYBXNVNESC-HXUWFJFHSA-N	421.478	3.212	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](/C(O)=N/c3nc(-c4ccco4)n[nH]3)C2)s1	12923332	ZFUPVRNTOHVITO-GFCCVEGCSA-N	421.504	3.124	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1CCC(C(=O)NCc2ccccc2)CC1	15524265	XBAPTPBYNGVZFE-UHFFFAOYSA-N	410.905	3.179	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)[C@H]3c3cccs3)ccc2O1	19938495	KRIHLUTWFKNWKV-DJJJIMSYSA-N	412.511	3.211	30	40	HGEB	
COc1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)c(OC)cc1Cl	100257120	IPAHKONPBMELQU-SNVBAGLBSA-N	406.866	3.075	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1	102741042	ZSVARHFCMJBCBP-JBCNATCCSA-N	419.481	3.160	30	40	HGEB	
Cc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408536594	SEHUEHUFZQZRPP-CQSZACIVSA-N	400.232	3.359	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2)cc1	1004079	HFSZPAHSBSMTRX-UHFFFAOYSA-N	400.500	3.375	30	40	HGEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21	4166014	NSRGFKGRVWLPMO-OAQYLSRUSA-N	412.283	3.452	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1cc(OC)ccc1OC	6406656	CFQMISHHLLAOHY-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nnnn32)c(OC)c1	9660419	LIWFLFZRSJIBHD-LHSJRXKWSA-N	403.442	3.106	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1OC	13122343	DVWCXYWEHYORHG-HXUWFJFHSA-N	420.421	3.470	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]4CCCC[C@@H]43)CC2)cc1	15612114	ANRZNRQCKSSWKP-NQIIRXRSSA-N	415.559	3.140	30	40	HGEB	
CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1	19315167	HFXLETICXUSENG-LJQANCHMSA-N	414.414	3.243	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	33936424	VYDRJZSBHAVLJT-QEIWDELWSA-N	403.500	3.233	30	40	HGEB	
Cc1cc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCC4)CC2)nc(C(C)C)n1	36386918	DIWHVTDQXWLZRP-UHFFFAOYSA-N	424.574	3.091	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1cccnc1Oc1cccc(F)c1	40094260	ZZHKOIWPDJIYSK-UHFFFAOYSA-N	420.444	3.439	30	40	HGEB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)ccc1O	44919434	BJCBZAFVHCAJBI-FQEVSTJZSA-N	401.426	3.397	30	40	HGEB	
CC1=C(NC(=O)c2cnn(-c3ccccc3)c2Cl)C(=O)CN(c2ccccc2)N1C	102413964	SDUMDKMFSNRBAM-UHFFFAOYSA-N	421.888	3.423	30	40	HGEB	
Cc1ccccc1Nc1nc(N)nc(CN2C(=O)CS/C2=C/C(=O)C(C)(C)C)n1	104897660	VDGZWFIKHLENBE-RQZCQDPDSA-N	412.519	3.038	30	40	HGEB	
O=C(NCCCc1cn[nH]c1)c1ccc(N2CCOCC2)c(C#Cc2ccccc2)c1	257285987	PJRPFOSEXIPWDW-UHFFFAOYSA-N	414.509	3.009	30	40	HGEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(C)c2OC)S1	409077488	DZQDTWUQNPIYKF-PTNGSMBKSA-N	419.499	3.360	30	40	HGEB	
N#Cc1ccc(NC(=O)COC(=O)C[C@@H]2Sc3ccccc3NC2=O)cc1Cl	3333251	DJVDDQWEWBIMAT-INIZCTEOSA-N	415.858	3.196	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1ccccc1	4148406	JWLSCWOLRSQPEN-TZIWHRDSSA-N	413.495	3.377	30	40	HGEB	
CC(=O)c1cccc(/N=C(\O)N2CCC(c3nnc(SCC(=N)O)n3C)CC2)c1	4400034	ZHQOEHWOOQZPOW-UHFFFAOYSA-N	416.507	3.070	30	40	HGEB	
C[C@@H]1CC[C@H]2[C@@H](CN(C)C[C@@](C)(O)c3ccccc3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	12897643	USZNBPTYRPCLPW-ZHRNYAGTSA-N	413.558	3.351	30	40	HGEB	biogenic
CC1=C/C(=N\S(=O)(=O)c2ccccc2)C(Br)=C(Br)C1=O	16779884	QLSAAWCHZAAJFK-MHWRWJLKSA-N	419.094	3.347	30	40	HGEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4cc(C)nc4C3)c2)c1	96007939	XPYNBHLSFZIJLT-UHFFFAOYSA-N	414.465	3.426	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	100228905	QIKAXQVLNLCFNZ-HPGVOOEGSA-N	403.394	3.242	30	40	HGEB	
O=S(=O)(/N=C(Cl)\C(Cl)=N/S(=O)(=O)c1ccccc1)c1ccccc1	104139166	QCJBUGPGTVTLRY-HBKJEHTGSA-N	405.284	3.039	30	40	HGEB	
O=C1NC(=Nc2ccccc2)S/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	409006202	HQGXHZIYNUXTIF-QGOAFFKASA-N	410.455	3.323	30	40	HGEB	
N#Cc1c(N2C(=O)C[C@H](Sc3ncccc3C(=O)O)C2=O)sc2c1CCCC2	4143422	UHHLWZKOHKGYSN-AWEZNQCLSA-N	413.480	3.016	30	40	HGEB	
COc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	10219304	PGOQXHUJWSJTMQ-UHFFFAOYSA-N	413.480	3.103	30	40	HGEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	14011094	PRPGYTLKYJHPEF-AQTBWJFISA-N	404.422	3.072	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1	17180095	QJCXFMDBDYOGAF-FQEVSTJZSA-N	409.486	3.009	30	40	HGEB	
NC(=O)N1CCc2c1ccc1[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc21	26159347	ZYNHKKZUGALOOV-YMXBGEKHSA-N	424.460	3.103	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C\c1cccs1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	54333108	MLTIPHXHMBTTKL-RHUPODBASA-N	417.508	3.012	30	40	HGEB	
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	86053407	TUSNMUUTGKROKQ-HFJCDAHVSA-N	416.524	3.490	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(C(=O)OC)ccc21	100874224	ONFQJAYBOJSLBJ-DQRAZIAOSA-N	410.451	3.203	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300478	PEFMNLLEEWIETR-SFEXGQDGSA-N	410.536	3.398	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101316984	QMCXKYIFZJEDHJ-IAORGOLBSA-N	408.589	3.459	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1	102484074	AWZVAVHPTXSBKV-ZTIZWFJRSA-N	423.465	3.305	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@H]6C[C@@H]56)[C@H]4C3=O)o2)c1	169314089	SSOHBSMLZMYBDC-ZWVYZPEMSA-N	416.433	3.120	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(CCC)cc2)cc1)S(C)(=O)=O	223924936	DQTAKGVHSQRERL-UHFFFAOYSA-N	416.543	3.400	30	40	HGEB	
CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	226020506	KWSGWIPLPDNTAB-UHFFFAOYSA-N	403.891	3.154	30	40	HGEB	
Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	408586030	AQGISVXTJWTLLD-ZAIMUTHISA-N	418.453	3.452	30	40	HGEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)ccc1OCc1ccccc1C#N	409136096	RVQWMZVEBOHILN-GIJQJNRQSA-N	424.434	3.267	30	40	HGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OC	409355098	IXEPMEYEDOIQCB-UHFFFAOYSA-N	418.247	3.154	30	40	HGEB	
COCCC/N=C(/S)N1CCN(c2nc(C)nc3sc4c(c23)CCCC4)CC1	4218049	CQOUGDAGLWXNRD-UHFFFAOYSA-N	419.620	3.323	30	40	HGEB	
CN1C(=O)[C@@H](CC(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1ccc(F)cc1	4699907	SRBHDUFIYMSFDD-GTOLFZDISA-N	401.419	3.114	30	40	HGEB	
O=[N+]([O-])c1ccc2c(c1)/C(=N/Nc1ncnc3c1cnn3-c1ccccc1)C(O)=N2	13302268	XRQJIRUIUMXTLR-UHFFFAOYSA-N	400.358	3.142	30	40	HGEB	
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)Cc3ccc(F)cc3)C2)cc1	19862726	SDOVYCIYLMSREC-GOSISDBHSA-N	415.490	3.072	30	40	HGEB	
C=CCn1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2ncccc2c1=O	31615258	JYAZJGDPAZIWHB-UHFFFAOYSA-N	410.543	3.155	30	40	HGEB	
N#Cc1cc(Br)cnc1N1CCC(C(=O)N2CCC(F)(F)CC2)CC1	1889109011	PNIJJBKLDSZHDR-UHFFFAOYSA-N	413.266	3.190	30	40	HGEB	
COc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	852723	BOSMWBOGNOQZOO-ZQFKLAOWSA-N	409.441	3.445	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nc2ccccc2c1=O	2644224	ULLJLVOKYNBING-HNNXBMFYSA-N	409.511	3.388	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1OC	17138328	GGEKJGDALHLWEO-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	32506884	ZQQBQUCBIDYJNL-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
C#CCOc1ccc(CCNC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1	58138151	WNOZOPDVJLEJMT-UHFFFAOYSA-N	401.388	3.426	30	40	HGEB	
CCC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	70681107	VGZRXZORRFZAKE-XOFCBUOASA-N	416.489	3.416	30	40	HGEB	biogenic
CN(C)c1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408538265	ZSFSFSMAOANTJX-MRXNPFEDSA-N	418.375	3.373	30	40	HGEB	
Cc1cc(-n2c(C)cc(/C=N/NC(N)=S)c2C)ccc1I	408773473	RJPITUBSSTYRCQ-QGMBQPNBSA-N	412.300	3.174	30	40	HGEB	
COc1ccc(/C=N/OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1	2264975	BTNSSDVUPIZFTN-OPEKNORGSA-N	413.441	3.082	30	40	HGEB	
CCOC(C/N=C/c1ccc(/C=N/CC(OCC)OCC)c([N+](=O)[O-])c1)OCC	4266061	GQCQTGFDDTXDLF-ADYPVIEZSA-N	409.483	3.231	30	40	HGEB	
N=C(N/N=C/c1ccc(Cl)cc1)S[C@H]1CC(=O)N(Cc2ccccc2)C1=O	8381176	NPZKNYZRDCHNQK-RSFOSLOZSA-N	400.891	3.259	30	40	HGEB	
CCCCOc1cccc(N2/C(=N/C(=O)CCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9422411	HFTYDGCACWJZDH-BPNFLLTHSA-N	410.561	3.267	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1OC	12970154	RJDIECCPVBIFBX-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1F	17196689	ZMHGXMOWYLUALS-XCLFUZPHSA-N	411.429	3.374	30	40	HGEB	
O=C(/C(=C/N1CCCCC1)c1nnnn1-c1ccccc1)C(Cl)(Cl)Cl	36533049	SOJITAIZKOFYLM-QBFSEMIESA-N	400.697	3.428	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311870	ISWDBUYYZKHYOJ-UOCPZWJTSA-N	407.344	3.395	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(O)cc2)cc1	102895501	NPWSXEHNMRQWQQ-YDJIHCHBSA-N	409.438	3.025	30	40	HGEB	
COC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218177996	VKHBTSCVOHSGNW-FHWLQOOXSA-N	405.859	3.165	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(C)c1	222818288	DUGHGBHTTYNGRH-UHFFFAOYSA-N	415.515	3.109	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225634374	VHOKFUOHKAMLTC-WOIUINJBSA-N	415.511	3.397	30	40	HGEB	
C#CCOc1c(CC=C)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409352391	VORFUHHCUMQBIM-UHFFFAOYSA-N	403.438	3.124	30	40	HGEB	
COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1	5238294	ZCTBDFPOJJAPLY-UHFFFAOYSA-N	406.467	3.356	30	40	HGEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267775	JBVCHMDXDQXCSA-ZDUSSCGKSA-N	404.392	3.475	30	40	HGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1cccnc1	12421100	ITBXRCQHCQECOD-UHFFFAOYSA-N	423.498	3.395	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	12467996	FGDPBCAJJBRQIA-NRFANRHFSA-N	424.497	3.158	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)c1ccccc1	32634093	MZRWBAODZMGGPT-FTFAEBDGSA-N	406.916	3.255	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3cccc(C)c3)c2C)c1	44040133	HRRRKMKDRMCOMT-UHFFFAOYSA-N	403.438	3.105	30	40	HGEB	
CCOc1ccc(/N=C(\NC)S[C@@H]2CC(=O)N(c3ccccc3F)C2=O)cc1	97020890	KHVFJCSRSLAHBG-QGZVFWFLSA-N	401.463	3.497	30	40	HGEB	
C[N+](C)(CC#N)CCN1C(=O)[C@@H]2[C@@H](c3ccccc3)C=C[C@@H](c3ccccc3)[C@H]2C1=O	103194314	QQOPZLXXMIPEGK-UEQSERJNSA-N	414.529	3.325	30	40	HGEB	
C=CCOc1cccc(NC(=O)CCCN(c2cccc(OC)c2)S(C)(=O)=O)c1	222593411	OYHROGRQQSHSEH-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCC(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224483287	APEWOLSXFCSGFC-UHFFFAOYSA-N	416.543	3.458	30	40	HGEB	
Cc1cc(C)n(-c2cc(OCC3CCN(c4ncc(C#N)cc4Cl)CC3)ncn2)n1	1775970275	KOMBWPVAKQPRPW-UHFFFAOYSA-N	423.908	3.495	30	40	HGEB	
Cc1ccc2c(c1)CCCN2C(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12786347	GOESYWRJHUYIKB-UHFFFAOYSA-N	423.538	3.247	30	40	HGEB	
CC(C)Oc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	13072799	LEAGMCMXIIMFOL-UHFFFAOYSA-N	401.488	3.197	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1	16687860	SDMBYZPPJKWNBV-MODMUFLJSA-N	405.520	3.309	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309300	KZBKHOZEDHEZNV-CQOSDQHZSA-N	400.525	3.219	30	40	HGEB	
Cc1ccc([C@H]2[C@H](S(=O)(=O)c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225669051	UGQXLXFANRTXKN-IPJJNNNSSA-N	415.511	3.397	30	40	HGEB	
COc1c(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c(C)nn1C	585295376	XDPCTLLWOXKQGB-UHFFFAOYSA-N	423.546	3.584	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(Cc2ccco2)c1C	5314154	ZJOYBNVWOXFNAV-UHFFFAOYSA-N	410.503	3.355	30	40	HGEB	
COc1ccc(/C=N/n2c(S)nnc2-c2n[nH]c3c2CCC3)cc1Br	9290804	NMXIEDURMGPXOK-QGMBQPNBSA-N	419.308	3.099	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33936359	ZDIZSMYTGOUCSP-VOZBZGINSA-N	401.434	3.002	30	40	HGEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC	40139495	MKIURQPQGFUHOB-SOFGYWHQSA-N	404.260	3.479	30	40	HGEB	
COc1ccc(/C=C/C(=O)c2cc3c(cc2Br)NC(=O)CO3)cc1O	95944953	GNTBJOIBWIEWEK-DUXPYHPUSA-N	404.216	3.390	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)C1CCCCC1	102565458	NLDJFEOXFHFKQN-QNWGQDPCSA-N	424.563	3.046	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1	102885886	NHUSNMGSSKTKRA-FEETXENISA-N	423.465	3.174	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccc([N+](=O)[O-])c1OCc1ccccc1	409343282	DTTIHPKRQIKWML-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)s1	6812794	BFRLBIDDZOTIIE-MRXNPFEDSA-N	403.479	3.039	30	40	HGEB	
COc1cc(/C=N\O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	12729815	KOXBMNHXCXHWIV-MFOYZWKCSA-N	400.250	3.342	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(I)c1	15609197	YZJMNVVDKMCIIL-UHFFFAOYSA-N	406.223	3.459	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN(CCN1CCOCC1)CO2	20714124	BQNCSAFUOPCXEW-XDHOZWIPSA-N	412.511	3.157	30	40	HGEB	
N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@H](C(N)=O)N2C=Cc3ccccc3[C@H]21	34387010	UUQAVRCMDBGQNW-QRVBRYPASA-N	419.282	3.461	30	40	HGEB	
CCCCCn1/c(=N\C(=O)c2ccccc2)c(C#N)cc2c(=O)n3ccccc3nc21	101100029	BMQOTMHNNYAAPT-MEFGMAGPSA-N	411.465	3.452	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3c[nH]c4ccccc34)C(=O)C(=O)N2CCN(C)C)c1	102741044	ZSVARHFCMJBCBP-MRJHHRETSA-N	419.481	3.160	30	40	HGEB	
CCC[C@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)O)O1	253498827	GHPORMLBYXHFAV-HINYZYKUSA-N	416.514	3.240	30	40	HGEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	5898132	RIUJLWRJQYLKIO-IUXPMGMMSA-N	414.410	3.271	30	40	HGEB	biogenic
Cc1cc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C)n1C1CC1	12905888	JCQCUJGNJYNYLC-UHFFFAOYSA-N	400.504	3.163	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)cc1C	13577341	XMCAZPFKABFHHK-KRWDZBQOSA-N	417.494	3.326	30	40	HGEB	
CCN(CC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1	13687137	HTMRPMRSKROBAD-UHFFFAOYSA-N	421.526	3.196	30	40	HGEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199530	XLURSCZBFBZUMZ-BDJLRTHQSA-N	409.442	3.222	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	19972581	MWJBZKRQYYUPKJ-NRFANRHFSA-N	408.498	3.452	30	40	HGEB	
Cc1cccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)c1	32506689	KEQLYVIOOXTIBW-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C/N(C)C)C(=O)N2c2ccccc2)cc1	33938318	ZBYDQBWJPUDQLY-SXFBWKAHSA-N	415.540	3.477	30	40	HGEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(OC)cc1	61888026	IKSMWIQAKNRAOE-MLSMKVKPSA-N	413.499	3.302	30	40	HGEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N(Cc3ccncc3)C3CC3)c(=O)c21	72335371	RXWAYCDBWIZNPY-UHFFFAOYSA-N	417.469	3.025	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCN(Cc2ccccc2)CC1	82051490	GYITWWJGOHLJSX-YPROMPOGSA-N	424.585	3.331	30	40	HGEB	biogenic
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	102932401	WDYYDYIPPABGAF-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
C=CCc1cc(C(=O)Nc2cc(S(=O)(=O)NC(C)C)ccc2OC)ccc1OC	216424720	HIQABDMGNVDVMM-UHFFFAOYSA-N	418.515	3.371	30	40	HGEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccccc1Cl	222953829	AAEJRSKNVZIQOM-INIZCTEOSA-N	416.905	3.447	30	40	HGEB	
C=C1[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C	13303195	NRMLPJXDEJBKJE-HDICACEKSA-N	410.386	3.499	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	16741176	ICLMLEKCAJCGLV-MMWUGRLFSA-N	406.451	3.107	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1	19973836	YJQACAQLNHJYTC-GOSISDBHSA-N	400.500	3.287	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCN(C)C)c1	20309916	DCRJSYHFTMMITL-NRFANRHFSA-N	424.497	3.158	30	40	HGEB	
O=C1/C(=C/NCc2cccnc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21	20575624	RQEPIJBTACAEBE-AQTBWJFISA-N	411.508	3.307	30	40	HGEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1	20898469	GSXNHNZISBFFEM-UHFFFAOYSA-N	414.527	3.432	30	40	HGEB	
C=CCn1c(SCc2cc(F)cc3cccnc23)nnc1[C@H]1CCS(=O)(=O)C1	31620028	MCCAWNDIEQZHIE-AWEZNQCLSA-N	418.519	3.346	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1)c1ccccc1	32503935	SUFFIQDEONDCSM-SFEXGQDGSA-N	420.943	3.251	30	40	HGEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)Nc2ccccc2)c(OC)c1	33645390	JFMKIZXEZAVGSV-SSDVNMTOSA-N	420.922	3.184	30	40	HGEB	
CCCCN(CCCC)CCCN1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	58295496	SMCGZNDPJLUHBT-UHFFFAOYSA-N	420.623	3.157	30	40	HGEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)C(=O)N1C	101696114	CRQNNMHKXZCYER-NCMKJTCVSA-N	413.455	3.022	30	40	HGEB	
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13	253535693	JUKPWJGBANNWMW-NOWGSTOISA-N	414.498	3.125	30	40	HGEB	in-vitro
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccccc1Br	408527889	AHBQASQNCNZXNF-UUIJZJDISA-N	404.264	3.035	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Br)c1OCC(=O)O	408823310	NSLRKSQDHORCFG-GHXNOFRVSA-N	412.261	3.307	30	40	HGEB	
C=CCNc1sc(S(=O)(=O)CCC)nc1S(=O)(=O)c1ccc(C)cc1	6751893	PELSMYIRDPIRGI-UHFFFAOYSA-N	400.547	3.066	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1	8827564	AZZSKKKSEPSTFS-GOSISDBHSA-N	422.393	3.454	30	40	HGEB	
CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)NCc1ccccc1	13133539	FVQMMGWMRJWVKW-SRZZPIQSSA-N	407.264	3.351	30	40	HGEB	
C=C(C)Cn1c(N/N=C(C)\C=C\c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	13774949	NOBMXXMEEWSKDX-VKEGDMCCSA-N	412.881	3.154	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1	15890507	NLDJFEOXFHFKQN-XCJAOTHZSA-N	424.563	3.046	30	40	HGEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4ccccc4F)n3C3CC3)nc12	40114140	LNYDDHCCLUCBII-UHFFFAOYSA-N	407.434	3.331	30	40	HGEB	
C#CCNC(=O)CNC(=O)Nc1cc(C(F)(F)F)ccc1SCC(F)(F)F	72294266	ZBRXSHLVDCJJKC-UHFFFAOYSA-N	413.343	3.231	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)C31CC1	100545071	BOJFYWGNTGZTQG-YCCXMGJOSA-N	403.394	3.386	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318063	HSKOZGSSGZKFSY-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
C/C(=N/NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccnc2)c1	17087948	ZNGZVOHFLMGVCW-JLPGSUDCSA-N	408.483	3.345	30	40	HGEB	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21	20673960	OYGSXAVWEYXYRN-GOSISDBHSA-N	406.486	3.333	30	40	HGEB	
C=CCn1c(S[C@H](C)C(=O)N(Cc2ccccc2)Cc2ccccc2)n[nH]c1=O	79106692	RADDEVTUIDRCAN-QGZVFWFLSA-N	408.527	3.467	30	40	HGEB	
N#Cc1cccc(NC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)c1	98211479	KXVIEMRKWVGONH-UHFFFAOYSA-N	413.393	3.444	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317124	FEWZRKZTZGBVPO-CMWHFDNWSA-N	408.589	3.459	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c1	5799838	ZXYKJZOXLYVMOA-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(O)c2)cc1OC	18198458	UTVWWQPLKMOBMI-NYHFZMIOSA-N	418.453	3.417	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN)[C@H]2c2ccccc2Cl)cc1	25180956	KQKXVIZVNINZKN-SFHVURJKSA-N	400.862	3.276	30	40	HGEB	
Cc1cc(Cl)ccc1NC(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N/N	104278332	QZMHTTAHZVBKRU-DSDXLYQOSA-N	419.268	3.053	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OCC	409202154	PHQFQHQJCQINOR-AQTBWJFISA-N	416.499	3.050	30	40	HGEB	
COc1cc2c(cc1OC)[C@H]1C/C(=N\CC(=O)O)C3=C(CC(C)(C)CC3=O)N1CC2	2087434	BXZIGVYJZXSBJT-DTVDJLOLSA-N	412.486	3.176	30	40	HGEB	biogenic
COCCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	2311501	LTCOMTGYQFEDFA-INIZCTEOSA-N	405.878	3.457	30	40	HGEB	
CCCCN(C(C)=O)c1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1NC(C)=O	4979978	VSWZDJMGLXQXFW-UHFFFAOYSA-N	422.551	3.049	30	40	HGEB	
CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(F)cc2)no1	12529988	LWCPUCFPCYBHCI-ROUUACIJSA-N	406.421	3.314	30	40	HGEB	biogenic,in-vitro
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(-c2cccc([N+](=O)[O-])c2)o1	100199616	YTLXKLVBJVXWPN-UBCKDUPASA-N	403.394	3.242	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1F	102738804	MKBULZSNVIWPLQ-WOOAAIBNSA-N	408.385	3.444	30	40	HGEB	
CCOS(=O)(=O)CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]12C	263611962	XRKNWTZSYZQKIU-VLRXXATKSA-N	424.559	3.406	30	40	HGEB	
CCOc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccccc1	409067945	DWXJJDHCEVKQEE-LICLKQGHSA-N	400.250	3.424	30	40	HGEB	
COC(=O)c1cc(/C=C/C(=O)Cc2ccccc2)cn1S(=O)(=O)c1ccccc1	1647575	SWLHUGMLBFRACF-OUKQBFOZSA-N	409.463	3.337	30	40	HGEB	
COCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(C)c1	2343636	JRPWLBMQXMVDTN-DHRITJCHSA-N	412.453	3.131	30	40	HGEB	
COc1ccc(OCCC(=O)OCC(=O)Nc2ccccc2SCC#N)cc1	7990853	IPSQTDHSGVKTJZ-UHFFFAOYSA-N	400.456	3.262	30	40	HGEB	
COc1ccc(OC)c(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c1	20111848	MEQCWZDHMLUXBP-HEQHKCQXSA-N	414.458	3.239	30	40	HGEB	biogenic
N#Cc1cccnc1N1CCN(C[C@H](O)Cn2c3ccccc3c3ccccc32)CC1	97098905	UNUNUKOPIUAUTK-FQEVSTJZSA-N	411.509	3.244	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313957	UISHXNVLDBBONJ-VTNSMKTPSA-N	404.916	3.127	30	40	HGEB	
CN(CCC#N)C(=O)CSc1nc2ccccc2c(=O)n1Cc1ccc(F)cc1	3284819	FPPLPTOZTYNRIL-UHFFFAOYSA-N	410.474	3.048	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc(O)c1	9361382	ZJVDDTHGCZQGKQ-SPLOXXLWSA-N	423.465	3.330	30	40	HGEB	
CN(CCC(=O)Nc1sc2c(c1C#N)CCCC2)Cc1nc2ccccc2c(=O)[nH]1	16555769	KFMHHFBKGDFHKU-UHFFFAOYSA-N	421.526	3.196	30	40	HGEB	
C#CCOc1cccc(CN2CCC[C@@H]([C@@H]3C[C@H](C(F)(F)F)n4ncnc4N3)C2)c1	19014289	BLHPOIAUGKHWDZ-NZSAHSFTSA-N	419.451	3.490	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCc3ccccc3F)c(OC)c2)C1=O	59418099	YNUAJTFCGOHJFX-WJDWOHSUSA-N	410.401	3.061	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102706889	XHTATCQEHCKUDD-NHFXJNLRSA-N	424.497	3.077	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1Br	105501537	UMJFSJUSQJHSOA-AMBXKLEYSA-N	402.292	3.046	30	40	HGEB	
C=CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cccc(C)c21	409037550	NXDHTOKXLVDGGA-UNOMPAQXSA-N	405.523	3.292	30	40	HGEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21	989195	CFAUNHRSEJYEBL-QYZOEREBSA-N	419.282	3.461	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(F)cc3)nnc12	3277690	PFQLFIIXSNFEJI-UHFFFAOYSA-N	409.446	3.100	30	40	HGEB	
COc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(C)c1	4945448	COIUIGCENKCFLF-UHFFFAOYSA-N	401.469	3.215	30	40	HGEB	
COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cccc(C#N)c1	5602243	LHAVUCWGUUBYGV-UHFFFAOYSA-N	400.378	3.403	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(C#N)c1	6258474	UPXARMSRKLZMKU-UHFFFAOYSA-N	413.499	3.384	30	40	HGEB	
Cc1nn(C)cc1C(=O)C1=C(C(F)F)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1	6921438	PKLMBIXWLWXMHC-OAHLLOKOSA-N	404.808	3.390	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1cccs1	13843795	KJMXHZRQHWXQDY-DVJAAEQPSA-N	408.526	3.438	30	40	HGEB	
N#Cc1ccnc(N2CCN(C(=O)c3ccc(CN4CCc5ccccc54)cc3)CC2)c1	58148466	XHVMDLALXCSOTH-UHFFFAOYSA-N	423.520	3.478	30	40	HGEB	
Cc1nc(C(C#N)(C#N)CC(=O)c2ccc(O)c(O)c2)c(C#N)c2c1CC[C@H](C)C2	95117575	PELHDYYMPVLPOE-ZDUSSCGKSA-N	400.438	3.356	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1F	102754657	XALQKVCBITZMGS-GHNGSUTGSA-N	418.490	3.269	30	40	HGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(SC)c(NC(C)=O)c1	223057802	QMNUQLOVAOJEBM-UHFFFAOYSA-N	419.528	3.084	30	40	HGEB	
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)Cc3ccc(F)cc3)CC1)O2	225824023	HCARWTYCQMWLCW-UHFFFAOYSA-N	414.458	3.027	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C)cc1	409069960	YUSASPIWEYKMPD-UHFFFAOYSA-N	406.438	3.061	30	40	HGEB	
CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	630632	KSRMJKLCTHHRKX-UHFFFAOYSA-N	417.556	3.323	30	40	HGEB	
COc1ccc(CCn2cc(C(=O)c3cc(F)ccc3O)cc(C#N)c2=O)cc1OC	3260955	NIQTYRQAZIEHDB-UHFFFAOYSA-N	422.412	3.056	30	40	HGEB	
CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	4291649	YMPWJQHEKGIUOZ-GOSISDBHSA-N	407.514	3.408	30	40	HGEB	
CCCCN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)C[C@H](C)C3)c2ccccc21	9926760	ODERCYKKGQKVGD-LFPIHBKWSA-N	424.497	3.088	30	40	HGEB	
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3cccc(C#Cc4ccccc4)c3)ccc21	12779319	IAARKUTWZFGNPF-UHFFFAOYSA-N	409.445	3.362	30	40	HGEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	17122531	YZQCVOALWZZNKN-OVGZCAFISA-N	404.488	3.049	30	40	HGEB	
C[C@@H](OC(=O)C1CCN(c2ccc(C#N)cn2)CC1)C(=O)c1c[nH]c2ccccc12	32873881	PELIWBFTECUJEK-OAHLLOKOSA-N	402.454	3.466	30	40	HGEB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)s1	32910067	LZRJWNKQTHLCQD-ODLFYWEKSA-N	412.511	3.210	30	40	HGEB	
N#Cc1ccc(CSCC(=O)NC[C@H](c2ccc(F)cc2)N2CCOCC2)cc1	48094558	JXNWAGPIUCTNOU-OAQYLSRUSA-N	413.518	3.120	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1	102528496	CHVSFRGQBDRRDQ-GROYHEBESA-N	416.271	3.172	30	40	HGEB	
Cn1cc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cn1	252493883	NFWBVNJPDMKVKQ-GEVRCRHISA-N	418.305	3.101	30	40	HGEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl	409210570	JOHBETMHBKXAKQ-ATVHPVEESA-N	418.902	3.401	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccncc1	5799409	YTUDRZXSSZWWRG-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	6660083	SXXIFJQOWDEYGW-ZEYQEJGOSA-N	422.572	3.267	30	40	HGEB	
NC(=O)c1nc[nH]c1/N=C1\SC[C@@](O)(c2ccc(Cl)cc2)N1c1ccccc1	6909357	QWCVIAAXNOOORD-VZMLSGIISA-N	413.890	3.248	30	40	HGEB	
CC(=O)c1ccc(/N=C2\SCCCN2C(=O)c2nn(C)c(=O)c3ccccc23)cc1	9417214	ANWYQEWYVQBCDK-FCQUAONHSA-N	420.494	3.403	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	13569525	IUQPNTCQSWQCMM-GOSISDBHSA-N	400.500	3.287	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)s1	13691079	BNYBJPIXVQTWCF-KRWDZBQOSA-N	423.498	3.020	30	40	HGEB	
C=CCN(CC=C)C(=O)COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1	20821573	IGJPANULBRWSAM-NRFANRHFSA-N	406.482	3.292	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)c3cc(OC)cc(OC)c3)n2)n[nH]c1=S	24753726	ZAWMWLPGKVEOLR-UHFFFAOYSA-N	417.516	3.443	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2cccc(Cl)c2)cc1	40134670	LQKBCTLTCFIHCN-PYCFMQQDSA-N	421.906	3.170	30	40	HGEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)C1=NN(c2ccccc2)C(=O)CC1	100942245	ALVMYTDRSVSGRU-HKWRFOASSA-N	417.465	3.087	30	40	HGEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3)C2=O)cc1	408536010	PMWFEKWPSKHRQG-OAHLLOKOSA-N	416.231	3.059	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1Cl	5576840	BMBMKUVWTAKSBS-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
CN(CCOc1ccc(Br)cc1)C[C@@H](O)COc1ccc(C#N)cc1	8036350	YTPFRDGVDWSSNF-QGZVFWFLSA-N	405.292	3.071	30	40	HGEB	
N#C[C@@H](C(=O)C[C@@H]1CCS(=O)(=O)C1)c1nc2cc(C(F)(F)F)ccc2s1	70036903	SHPLDULGLSJJSB-ONGXEEELSA-N	402.419	3.316	30	40	HGEB	
CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	100921567	LSBSILUQDMJMMQ-YTCPRFGJSA-N	414.552	3.473	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	102353341	ZKKLYLPCAPQSAP-QNWGQDPCSA-N	418.515	3.060	30	40	HGEB	
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(N2CCCC[C@H]2C)n1	260723157	XBFYZBYZRKZNKF-CYBMUJFWSA-N	401.565	3.269	30	40	HGEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	409081402	OYIBBFZMEXNMPA-YWGVUKCQSA-N	413.389	3.414	30	40	HGEB	
CCN1CCN(CC#CCOC2CCN(c3ncc(Cl)cc3Cl)CC2)CC1	1889114139	YKNVBQYEIVCLLI-UHFFFAOYSA-N	411.377	3.015	30	40	HGEB	
C=C(C)CN(CC)C(=O)CSc1nnc(-c2cc(Cl)ccc2Cl)n1N	5245390	KWDRKJNMIDQNIE-UHFFFAOYSA-N	400.335	3.482	30	40	HGEB	
CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2C)cc1	13423881	PEUKKNBVCVXXGO-JHGXHUTESA-N	411.483	3.453	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccc(F)cc2)c(=O)n1Cc1ccccc1C#N	18947808	SZJZAVPQWYLAJU-FFOWACNVSA-N	420.509	3.193	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2C)cc1)S(C)(=O)=O	20452526	ZAHVBSQWIKLQHV-UHFFFAOYSA-N	424.526	3.063	30	40	HGEB	
C=CCn1c(S[C@@H](CC)C(=O)Nc2nnc(CC)s2)nnc1-c1cccnc1	35655250	HMEIGPPVTPKTES-ZDUSSCGKSA-N	415.548	3.449	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	101314440	RVIPPBSZYFCKID-WBWGMUNBSA-N	405.328	3.005	30	40	HGEB	
CN1C(=O)NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])cc1	104150836	GXXNNMJXCZLNRL-CQSZACIVSA-N	402.366	3.123	30	40	HGEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	409234284	KDYYGXAOKFJITK-NTEUORMPSA-N	407.264	3.163	30	40	HGEB	
CC(=O)N[C@H](CSCC1=C(CCCCCCC[C@H](C)O)C[C@H](C)C1=O)C(=O)O	1772591575	FZLGCJMYIRCALL-YZVOILCLSA-N	413.580	3.326	30	40	HGEB	
CC(C)(COS(=O)(=O)Cc1ccccc1)COS(=O)(=O)Cc1ccccc1	1602577	JRLAWVPARISKBB-UHFFFAOYSA-N	412.529	3.106	30	40	HGEB	
NC(=O)c1nc[nH]c1/N=C1\SC[C@](O)(c2ccc(Cl)cc2)N1c1ccccc1	6909355	QWCVIAAXNOOORD-NWUSPQHDSA-N	413.890	3.248	30	40	HGEB	
N#Cc1ccc(OCCSc2nnc(-c3ccccc3Br)n2N)cc1	9092338	JMMXOEXHCVDMED-UHFFFAOYSA-N	416.304	3.464	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	13556288	BABMYHDKZIYDQI-NMQZXRHPSA-N	420.943	3.184	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1F	13689397	IVYQMCJJFSODQT-GOSISDBHSA-N	418.490	3.426	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)cc1	72393003	GVXUBUKCBKSTIO-HXUWFJFHSA-N	400.482	3.224	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl)C1CC1	101303710	GXMFRAZHCGXZPL-UOCPZWJTSA-N	405.328	3.005	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)cc1	220068545	UKJCRURMGYKKOR-UHFFFAOYSA-N	406.529	3.378	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	5203437	RQYVNOMPACBLME-WFJJUKAGSA-N	410.536	3.398	30	40	HGEB	
CCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)NC1=S	6630140	OJNKLLILPDYTAR-YBFXNURJSA-N	414.490	3.208	30	40	HGEB	
Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)CC(C)(C)CC3=O)cc2)no1	10335421	LKRNVRBFKZPQKT-UHFFFAOYSA-N	403.460	3.038	30	40	HGEB	
N#Cc1cccnc1N1CCN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)CC1	14328923	BGKFWMFFEMTXAF-UHFFFAOYSA-N	414.391	3.344	30	40	HGEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)cc1	17858967	JTOWMCKMEVFSMI-NRFANRHFSA-N	424.497	3.314	30	40	HGEB	
COc1cccc(N2/C(=N\C(=O)CC3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	103730939	TUFAJDZGNWNUAY-JDGZLABWSA-N	422.572	3.267	30	40	HGEB	
Cc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)O)S2)c(C)n1-c1ccc(Cl)cc1	6545745	YEWGBFUXFOUMRY-FULVDIRDSA-N	404.879	3.144	30	40	HGEB	
Cc1nn(-c2ccc(C(=O)OCC(=O)N[C@](C)(C#N)C3CC3)cc2)c(C)c1Cl	9248788	RCQVCDNFFBPLFI-HXUWFJFHSA-N	400.866	3.108	30	40	HGEB	
CS(=O)(=O)c1cc(C(=O)NCCSCc2ccccc2C#N)ccc1Cl	12942118	YUGFEIARCXRZEZ-UHFFFAOYSA-N	408.932	3.278	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)[nH]c(=O)c2C#N)cc1	31610484	NPIITVZMDRTEIO-CXAGYDPISA-N	412.515	3.104	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306169	GIYIGOFMLVUBPI-SCQYRGFBSA-N	418.515	3.060	30	40	HGEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccnc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102595829	GSTUUDFTKSUHNI-GHNGSUTGSA-N	405.366	3.205	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(F)cc1	102857856	ONXBMEUONNWTBW-GROYHEBESA-N	420.356	3.150	30	40	HGEB	
CCn1ncc(-c2cc(C(F)(F)F)nc(N/N=C/c3c(C)nn(C)c3F)n2)c1C	252493960	NHJPDZOTGARFHV-QPJQQBGISA-N	410.379	3.314	30	40	HGEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Br)cc3)C2=O)c1	408535982	PJACLZGLICRAKP-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
CC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](O)C[C@@]12C	1569999056	AMDXTCIYPMLUKS-WMXBUORTSA-N	423.347	3.343	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)CN3CCc4ccccc43)c2C#N)C1	1036108	HKJONPXSQFRXIK-UHFFFAOYSA-N	410.499	3.136	30	40	HGEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1	2217768	IJKBNJXZAPRWSL-WOJGMQOQSA-N	416.371	3.075	30	40	HGEB	
Cc1cc(=O)oc(C)c1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	10767789	JLWIALZZARUKLZ-UHFFFAOYSA-N	419.437	3.331	30	40	HGEB	
CN(C/C(O)=N/c1nnc(C(C)(C)C)s1)Cc1ccccc1N1CCOCC1	19715425	IPZHIVVBTXLVIT-UHFFFAOYSA-N	403.552	3.392	30	40	HGEB	
N#Cc1ccc(NC(=O)CCN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cc1	24835782	ASMJBURGUOQXPS-UHFFFAOYSA-N	419.481	3.253	30	40	HGEB	
C=CCOC(=O)c1sc(NC(=O)c2ccc(OCc3nonc3C)cc2)nc1C	27795335	BKZASSMDAKPCJE-UHFFFAOYSA-N	414.443	3.317	30	40	HGEB	
CCOC(=O)c1cc(CC)sc1NC(=O)C(=S)N/N=C/c1ccccc1O	30955051	DQAVZMAXQICFFH-VXLYETTFSA-N	405.501	3.082	30	40	HGEB	
CCN1C(=O)[C@@H]([C@H](O)c2ccc(F)cc2)S/C1=N/c1ccc(C(=O)OC)cc1	100298663	FFUSQXIHLGOTCL-DCVLJMKFSA-N	402.447	3.297	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312845	JVIFQAMBHULJLL-QZDOXPCSSA-N	414.552	3.148	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1	102800324	AECUAJLEWYIJJI-IBOXJLQUSA-N	420.259	3.419	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)cc1	408847330	VBNVFQOYWAFBEZ-FQEVSTJZSA-N	419.433	3.282	30	40	HGEB	
Cc1c(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cccc1C(=O)O	408963298	YWYVRCVXOYGAQU-ZMOGYAJESA-N	405.454	3.257	30	40	HGEB	
COc1ccccc1-c1nnc(SCC(=O)O)n1/N=C/c1ccc(N(C)C)cc1	3342573	ZCDQTLVEVNVEAW-CIAFOILYSA-N	411.487	3.079	30	40	HGEB	
COc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1C(=O)N1CCCCC1	7361509	MAMPAQSWEYHXSV-UHFFFAOYSA-N	413.499	3.188	30	40	HGEB	
C=C(C)CSc1nnc(SCC(=O)NC[C@H]2COc3ccccc3O2)s1	14247889	DMYQIFAPKNFUFM-LBPRGKRZSA-N	409.558	3.255	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1N1CCCN(C(=O)c2cccc(F)c2)CC1)OCO3	20151411	KXEQEWQLFPWRCK-UHFFFAOYSA-N	418.428	3.327	30	40	HGEB	
N#C[C@@H]1COCCN1S(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1	95452348	LLZFXBCXHOWNJO-MRXNPFEDSA-N	407.289	3.029	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	101078710	QKTIJZULWBDZDZ-JADBYPSVSA-N	404.422	3.264	30	40	HGEB	
C/C(O)=C1/C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl	101152714	NTJMLOVAUAWNQE-TXQCQQFXSA-N	413.301	3.000	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1	102433405	AAKIVSYPQBEFNF-GHNGSUTGSA-N	405.385	3.251	30	40	HGEB	
CCOc1ccc(/N=C2\SCCN2C(=O)Cn2cnc3ccccc3c2=O)cc1	3458071	LJHGCHHIJBMQLF-LNVKXUELSA-N	408.483	3.058	30	40	HGEB	
CCc1cc(C)cc(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(=S)NC)c1	4512558	HACMFEZKMFLRSR-LPYMAVHISA-N	416.503	3.351	30	40	HGEB	
CCOC(=O)[C@H](C(N)=O)C1=Nc2ccccc2N/C1=C\C(=O)c1ccc(Cl)cc1	6403341	CLEIEUYXXXLKGM-QMJOVRGKSA-N	411.845	3.269	30	40	HGEB	
N#Cc1cnc(SCC(=O)N2N=C(c3cccs3)C[C@H]2c2ccco2)nc1N	8194047	NUUAKJKKVYLCLD-ZDUSSCGKSA-N	410.484	3.055	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	33936458	SSZPPJHOBCENFV-JLBUNGTFSA-N	415.461	3.392	30	40	HGEB	
C=C1CC[C@H]2[C@@H](CN3CCN(c4ccccc4)CC3)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	59408685	JQLKAAOKGOHJGL-BILOGZCBSA-N	408.542	3.110	30	40	HGEB	biogenic
C=CCN1CCC[C@@]2(CC1)CN(C(=O)c1c(C)cc(C)[nH]c1=O)Cc1ccccc1O2	72394470	WJJHAHVIANXOPK-RUZDIDTESA-N	421.541	3.437	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C	102862956	IVDBCFIYIQKXAO-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)NCc1ccccc1	108069976	JXBJULDTFMOAHY-UHFFFAOYSA-N	424.526	3.460	30	40	HGEB	
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	225633878	XXPZGEDOCRPOSH-LVCYWYKZSA-N	401.484	3.089	30	40	HGEB	
COC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242688191	VKHBTSCVOHSGNW-GUDVDZBRSA-N	405.859	3.165	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(Cl)c(C(=O)O)c3)C(=O)NC2=S)cc1	408758984	VXZJWGGQBSDPJN-SLSPDHCBSA-N	415.858	3.113	30	40	HGEB	
Cc1ccc(C(=O)O)cc1-n1c(C)cc(C=Nn2c(O)nc3ccccc3c2=O)c1C	409364911	WMPLEGRGMRFZHJ-UHFFFAOYSA-N	416.437	3.398	30	40	HGEB	
CC(=O)C1(C(C)=O)[C@H](c2ccc(Cl)cc2)[C@]1(C#N)S(=O)(=O)c1ccccc1	1402109	LBTXGORFLPCPME-MOPGFXCFSA-N	401.871	3.338	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc3cc4c(cc3nc2Cl)OCO4)cc1	5533414	GHCYNUSRQDSRDF-AWQFTUOYSA-N	403.847	3.238	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@H](c3ccccc3)C3CC3)CC2)cc1	11217283	MTIHUEUEYLQMIY-JOCHJYFZSA-N	423.538	3.226	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)s1	13208146	CPPDUWGPUWIKGY-OAHLLOKOSA-N	405.545	3.351	30	40	HGEB	
C=C(C)CN(CC)CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1	16338891	XURORWJRJZGLQG-UHFFFAOYSA-N	407.580	3.396	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(F)cc1	32777040	FMDJKUONSXMCGJ-UHFFFAOYSA-N	417.554	3.040	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	103730930	DEMBQTKLTYBNIW-OOADYSHXSA-N	410.536	3.398	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C=Nn2c(O)nc3ccccc3c2=O)o1	409346265	LXTIBYASKNPZEY-UHFFFAOYSA-N	406.354	3.161	30	40	HGEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1	4474186	PFJRSNCAWMIOOT-RWPZCVJISA-N	418.505	3.344	30	40	HGEB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2F)N(C)C1=O	4685368	DODWJOKVWCLKKQ-YZNZPZSRSA-N	415.446	3.202	30	40	HGEB	
N#Cc1ccc(C(=O)N(CCN2CCOCC2)c2nc3c(F)cccc3s2)cc1	22998288	JAGWFWOUOACCLL-UHFFFAOYSA-N	410.474	3.286	30	40	HGEB	
COc1ccc(C2=NC3(CCCCC3)N(CC(=O)Nc3cccc(C#N)c3)C2=O)cc1	43171074	DKORGDORMSBOQY-UHFFFAOYSA-N	416.481	3.497	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312453	YVMDHCCRUCNAMH-NJOYMBDGSA-N	414.552	3.229	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1	225633846	XXPZGEDOCRPOSH-LQWHRVPQSA-N	401.484	3.089	30	40	HGEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCN(C)C)c1	2408226	GWWBMDLRWJQROO-OAQYLSRUSA-N	404.466	3.465	30	40	HGEB	
CC(=O)Nc1ccc(/N=C2\C(=O)N(C(C)=O)c3ccc(Br)cc32)cc1	5378338	JQJYIFGXTUOYNM-FXBPSFAMSA-N	400.232	3.421	30	40	HGEB	
Cc1ccc(OCc2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2N)c(C)c1	8966168	NXASWZHEYMXBFH-OAHLLOKOSA-N	422.514	3.179	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCCN3Cc2ccccc2)C1=O	9088174	IEXNLLNPYQLZFU-HMMYKYKNSA-N	401.466	3.287	30	40	HGEB	
C=CCn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2nn(-c3ccccc3)c(=O)c-2c1	16890331	RLOXZLUKEICSGL-UHFFFAOYSA-N	414.421	3.306	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	18206751	FKTZCBMLUOHNTI-MYLWSRITSA-N	406.573	3.254	30	40	HGEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccncc2)C1	19014232	INJXWUGUCYGMCH-AREMUKBSSA-N	410.521	3.328	30	40	HGEB	
N#Cc1c(SCC(=O)NCc2ccccc2)nc(N2CCOCC2)c2c1CCCC2	20589138	DTIUFSMCBPPWNE-UHFFFAOYSA-N	422.554	3.077	30	40	HGEB	
C[C@@H](NC(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)c1ccc2ccccc2c1	23617448	CXLLIPQZIFTEDT-MRXNPFEDSA-N	407.495	3.355	30	40	HGEB	
Cc1ccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c(O)c1O	58174264	KBOVOFIMPRJZFG-UHFFFAOYSA-N	423.425	3.133	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300811	VAALHCITPYDXEV-JROKQLJMSA-N	420.943	3.184	30	40	HGEB	
CCCn1/c(=N\C(=O)c2cccc(F)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102750539	NUNHEFQAERUSIN-OOAXWGSJSA-N	415.428	3.120	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c1	220173838	HQWMARCORMGABV-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2cccc(NC(C)=O)c2)nc1C	24969674	SYXQBUCPZMKLCW-UHFFFAOYSA-N	414.516	3.395	30	40	HGEB	
Cc1cc(N(CCC#N)C(=O)COC(=O)c2ccc3c(c2)OCO3)ccc1Cl	12731165	LGXSMJFDWLGHFD-UHFFFAOYSA-N	400.818	3.481	30	40	HGEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(OC(F)(F)F)c2)c1	13017010	YRVFIWSZDFKWFB-UHFFFAOYSA-N	413.377	3.029	30	40	HGEB	
COc1ccc(/C=N/N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4524118	XONLRDNJLMULNW-HAVVHWLPSA-N	409.538	3.331	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(OC)cc1	4814689	PGFGUQXJFKHWJJ-UHFFFAOYSA-N	416.532	3.284	30	40	HGEB	
O=C(O)COc1ccccc1[C@@H]1C2=C(C[C@@H](c3cccs3)CC2=O)Nc2ncnn21	18196337	WGFNJWQEANEFPZ-MPBGBICISA-N	422.466	3.219	30	40	HGEB	
C/C(O)=N/S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2C)cc1	95447961	UABLAVUGTDCKDA-UHFFFAOYSA-N	402.881	3.114	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC	408805268	FQJMJXLTABQCDL-QGOAFFKASA-N	418.449	3.381	30	40	HGEB	
Cc1ccc(C(=O)O)cc1/N=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12	408962480	SNQIJSFEBCDXQJ-CFRMEGHHSA-N	405.454	3.257	30	40	HGEB	
COC(=O)c1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	100279899	JJZOINXDVDKCPP-AEKNLGIRSA-N	415.446	3.202	30	40	HGEB	
C=CCNc1nnc(SCc2cc(=O)n3cc(Br)ccc3n2)s1	5782853	OWPOCEXCLZDBAR-UHFFFAOYSA-N	410.322	3.199	30	40	HGEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)c1	9185754	NHEYQZXOONZWFR-GOSISDBHSA-N	410.382	3.376	30	40	HGEB	
C=CCNC(=S)N1CCOC12CCN(c1ncc(C(F)(F)F)cc1Cl)CC2	20387356	BMTNBNDMZNVDCU-UHFFFAOYSA-N	420.888	3.443	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccccc1	32777011	IZWAJAULLGCABV-GOSISDBHSA-N	413.591	3.462	30	40	HGEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)o1	35085584	YXICJPQKBUNRTR-UFFVCSGVSA-N	412.358	3.315	30	40	HGEB	
C[C@@H](C(=O)Nc1sccc1C#N)N1CCN(Cc2nc3ccccc3s2)CC1	96305225	CUDHDLOLUYWAHE-AWEZNQCLSA-N	411.556	3.374	30	40	HGEB	
COc1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1	408763905	PYBPVXSBYHCGEQ-FGEXJBCWSA-N	409.441	3.445	30	40	HGEB	
COc1ccc(/C(C)=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1	5158471	AOGUBGRGDAIIBN-XSFVSMFZSA-N	418.475	3.224	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	9934523	LIUUYVIRYMMVDG-SFQUDFHCSA-N	424.478	3.100	30	40	HGEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)COc2ccc(Cl)cc2Cl)n1	13609854	HEDPBSUHOOOTHC-UHFFFAOYSA-N	417.256	3.475	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(NCc3ccc(F)cc3)o2)cc1S(=O)(=O)N(C)C	40288509	XRJZXKYDEKJOJZ-UHFFFAOYSA-N	404.423	3.116	30	40	HGEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102800533	FSPZHJTZIKJIHD-SQMUXHPUSA-N	408.410	3.196	30	40	HGEB	
C=CCNC(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1	409134278	NZIJCSSBBZZYED-UHFFFAOYSA-N	408.907	3.236	30	40	HGEB	
CN(c1ncccc1C(F)(F)F)[C@@H]1CCCN(S(=O)(=O)c2ccccc2C#N)C1	1889214364	KUIYFPJMVLMVDK-OAHLLOKOSA-N	424.448	3.262	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)ccc1Cl	4675324	CSTOABMRMXGAOM-UHFFFAOYSA-N	412.298	3.464	30	40	HGEB	
CO[C@]1([C@@H]2COc3cc(OCc4ccccc4)ccc3C2=O)C=C2OCOC2=CC1=O	5664324	NVZWOGAFJQUTGU-KOSHJBKYSA-N	420.417	3.197	30	40	HGEB	
N#CCn1c(COC(=O)Cc2cccc(C(F)(F)F)c2)nc2ccccc2c1=O	6611934	BSSGUTMMTJXDLF-UHFFFAOYSA-N	401.344	3.225	30	40	HGEB	
CCOc1cccc(/C=N/c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)c1O	9140534	SWNOFILIQLYETR-FYJGNVAPSA-N	424.906	3.216	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccccc1OC(F)F	12749411	OLHIEYDGARPPHN-UHFFFAOYSA-N	409.414	3.011	30	40	HGEB	
N#Cc1ccc(CN2CCCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1	12785845	KXVANDVIYPKVGC-UHFFFAOYSA-N	409.497	3.399	30	40	HGEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(F)cc1)c1c([nH]c(=O)[nH]c1=O)N2	18199533	XLURSCZBFBZUMZ-MEDUHNTESA-N	409.442	3.222	30	40	HGEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(OC)ccc2OC)C3=O)CC1	20624295	KWEDCTNZLJFQDZ-HMAPJEAMSA-N	424.497	3.163	30	40	HGEB	
COc1ccc2cc(CN(C)C(=O)CS(=O)(=O)Cc3ccc(C#N)cc3)ccc2c1	40131264	CEKOFUIOXZGQCK-UHFFFAOYSA-N	422.506	3.293	30	40	HGEB	
COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(Cl)cc2)cc1	872363	RGELOVVERDOYPM-DVCONVQISA-N	417.918	3.398	30	40	HGEB	
C=C(CO)[C@@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1	1082876	ZHDJHNSKUYZDCF-INIZCTEOSA-N	408.406	3.222	30	40	HGEB	biogenic
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1OC(C)=O	6238601	LFMDUSXICIOTRC-CNHKJKLMSA-N	409.196	3.132	30	40	HGEB	
CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2c(Br)cnn2CC)cc1	6954572	FJIZWOULKGIMEE-HWQJWEFDSA-N	413.341	3.491	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)c1	13570663	BJIMUHVQAXALFM-IBGZPJMESA-N	414.889	3.489	30	40	HGEB	
CC(=O)c1ccc(N2CCN(C/C(O)=N/c3ccccc3N3CCOCC3)CC2)cc1	58161221	HTOQTWQHFHIFNA-UHFFFAOYSA-N	422.529	3.136	30	40	HGEB	
Cn1c(Sc2ccc(/C=N/n3cnnc3)cc2[N+](=O)[O-])nnc1-c1ccccc1	59488548	HXYXRVOLYOOBPJ-UFFVCSGVSA-N	406.431	3.015	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@@H]3C=C[C@@H]4C34CC4)o2)cc1	100545059	HDUZTSGWMQHIQQ-KEWOEJQWSA-N	416.433	3.264	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	101062535	OBFVVCPTLCHCEH-IDTYTIONSA-N	417.215	3.409	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303254	UADHNVFKACQWFE-VTNSMKTPSA-N	400.953	3.296	30	40	HGEB	
CCOC(=O)c1cccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c1	408961540	MYTGHCUQKIGUGQ-MYYYXRDXSA-N	419.481	3.427	30	40	HGEB	
CC(C)N1CCN(CC#CCOC2CCN(c3nc4ccccc4s3)CC2)CC1	1889133953	KQIUOSYDIFKOES-UHFFFAOYSA-N	412.603	3.311	30	40	HGEB	
CC(C)(C)c1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1	2649964	VRLHYKJRYYWVAF-QHCPKHFHSA-N	404.470	3.261	30	40	HGEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(CC)cc2)c2cc(Br)ccc21	4166011	NSRGFKGRVWLPMO-NRFANRHFSA-N	412.283	3.452	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(O)c(OC)c1	6812940	SHDXRPFOIJCMMZ-FQEVSTJZSA-N	411.454	3.324	30	40	HGEB	biogenic
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	9056359	CRAOMVRUTBYWOR-YCIYHOANSA-N	424.412	3.345	30	40	HGEB	biogenic
CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	9328234	ORVGAQFRAFGIJZ-UHFFFAOYSA-N	423.473	3.214	30	40	HGEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc4ccc(=O)oc4c1)N(C)CC3)OCO2	20112948	HARQAATWAXWOOX-GOSISDBHSA-N	419.433	3.142	30	40	HGEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1Cl	20281410	MJWWQNWHIBPYME-GOSISDBHSA-N	418.877	3.390	30	40	HGEB	
O=C1N/C(=N/c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	98087128	KXJHLWUUYPDHGI-QGOAFFKASA-N	410.455	3.323	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(O)cc2)cc1	102645328	WVOBCEJLCWBYME-JXQDGVRSSA-N	409.438	3.002	30	40	HGEB	
C#CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408930190	TWYWXIDLBRFBNV-KOJZBUGZSA-N	409.305	3.392	30	40	HGEB	
C=CCn1c(COc2ccccc2F)nnc1SCn1nnc2ccccc2c1=O	2660817	CLONDKMAJPPLHU-UHFFFAOYSA-N	424.461	3.037	30	40	HGEB	
COc1ccc([C@H]2C3=C(CCCC3=O)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1	3238877	NMDOFUYJYUMYPT-SQWSFHKJSA-N	422.531	3.038	30	40	HGEB	
COc1ccc(/C=C2/S/C(=N/N=C/c3cccc([N+](=O)[O-])c3)NC2=O)cc1OC	4199320	MHVBHGCLAJYJHS-ZQYNSYCHSA-N	412.427	3.206	30	40	HGEB	
CC[C@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccc(C)cc3)c2)NC1=O	6271526	QGXUNEVKGIMYPC-XNHPLOEXSA-N	417.512	3.094	30	40	HGEB	
C/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C(=O)N1C	8209932	UPAMOWOJGSMXSE-UMIVRTMYSA-N	415.902	3.459	30	40	HGEB	
N#CCS(=O)(=O)Cc1ccc(C(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1	9253839	HBSCRBDTJVTLFO-UHFFFAOYSA-N	423.494	3.286	30	40	HGEB	
CCCCN1C(=O)[C@](NC(=O)c2ccccc2OC)(C(F)(F)F)C(C(C)=O)=C1C	12419977	FWRNYUPDSNHQBQ-IBGZPJMESA-N	412.408	3.231	30	40	HGEB	
COc1ccc(CN2C(=O)[C@@](NC(C)=O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	13557497	RMJUABHPQLJIRR-HXUWFJFHSA-N	424.419	3.118	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	15894484	NGYNSDGITACPQQ-WFJJUKAGSA-N	410.536	3.398	30	40	HGEB	
N#Cc1c(N/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)sc2c1CCC2	15930175	NKBVEHZOEWDLIR-ZROIWOOFSA-N	412.858	3.341	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	20111361	GYITWWJGOHLJSX-FAXZPQNASA-N	424.585	3.331	30	40	HGEB	biogenic
N#Cc1c(CCCNC(=O)c2ccc3ncsc3c2)nn(-c2ccc(F)cc2)c1N	25160932	NAWSDWGFSDVONB-UHFFFAOYSA-N	420.473	3.438	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(C(F)(F)F)cc1	34873169	GWSYBJIFSBHZIL-UHFFFAOYSA-N	411.405	3.428	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc(OC)c1OC	49546393	KQYHOCVUDJESTK-GOSISDBHSA-N	411.458	3.345	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1	102550874	KBQMYTWLQMKUFL-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1	102787658	FUHOMNSZXFSSKZ-ARGGBEGESA-N	401.463	3.290	30	40	HGEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(OC)cc3)c3ccccc32)CC1	103795066	GSBRCMUOZNJSIC-LVWGJNHUSA-N	421.497	3.395	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)[C@@H]1C[C@H]31	222244960	OWNXLMORTLNWRE-IQRFNWBESA-N	403.394	3.242	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409101316	SOYKAZPJVORTBV-GZTJUZNOSA-N	403.456	3.085	30	40	HGEB	
O=C(CCC1=CCN(C(=O)c2cc(Nc3nccs3)nc3ccccc23)C1)NO	643551084	WGOPSKBZDKCCIE-UHFFFAOYSA-N	409.471	3.103	30	40	HGEB	
Cc1ccc(S(=O)(=O)Oc2cc(N)nc(SCc3ccc(C#N)cc3)n2)cc1	2453019	HWEJGHMXMGRFOB-UHFFFAOYSA-N	412.496	3.299	30	40	HGEB	
CCOc1ccccc1/C=N/N1C(=O)N[C@@](C)(c2ccc(OC(F)F)cc2)C1=O	3396460	XJAMSIZLRHRDOM-QOOAHNBZSA-N	403.385	3.488	30	40	HGEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)cc(Br)c1OCC	3582223	YWUPISGXLYJPJE-DKRLNXSXSA-N	423.259	3.475	30	40	HGEB	
COc1ccc(-c2nnc(S)n2/N=C\c2c(OC)cc(OC)cc2OC)cc1	4680086	KJLSNRDGRUSIAK-JAIQZWGSSA-N	400.460	3.150	30	40	HGEB	
O=C(Nc1cc(Cl)ccc1Cl)C(=O)[C@@H](c1cnc2ccccc2n1)[N+](=O)[O-]	6576577	QPXNZMLOEBJWCU-OAHLLOKOSA-N	405.197	3.462	30	40	HGEB	
CCOc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OCC(=O)N1CCOCC1	6649472	BUQVJDKJNVGHBT-WEVVVXLNSA-N	420.465	3.091	30	40	HGEB	
C=CCOc1ccc(C2=NO[C@H](C(=O)Nc3ccc4c(c3)OCCO4)C2)cc1OC	6660415	KCCBSRDBUHLFAI-NRFANRHFSA-N	410.426	3.163	30	40	HGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCCn3ccnc3)c(C)c12	6665060	DXEJQYWOBHXDHS-UHFFFAOYSA-N	409.486	3.310	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N/Nc3ccccc3)[C@H](O)c3ccco3)c(O)nc2c1	18053819	HTIXPTBDACLMKL-RJDQKLELSA-N	405.370	3.386	30	40	HGEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCc3cccs3)c2C)c1	25964557	WZZXPNLONQLFCU-UHFFFAOYSA-N	423.494	3.112	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	101308856	UIZUPRXMCDMDHA-WBWGMUNBSA-N	407.344	3.251	30	40	HGEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])o1	102864774	TYHCSKLJTDILIK-ZDUSSCGKSA-N	406.354	3.058	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(Br)o1	409358414	SWZZSCIOWXIWSG-UHFFFAOYSA-N	413.025	3.102	30	40	HGEB	
Cc1nc2sccn2c1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585294978	XDKZVSDZBZJKSQ-SFHVURJKSA-N	416.514	3.842	30	40	HGEB	
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)cs1	3569242	ZZZCNEYIVUWHNG-OAHLLOKOSA-N	403.504	3.378	30	40	HGEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)s1	6295789	DKECMKCCNZCJJA-UHFFFAOYSA-N	401.307	3.227	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC	9065545	CMAGXEFADNTPEL-IBGZPJMESA-N	415.442	3.302	30	40	HGEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCCN(C)C)[C@@H]3c3ccco3)oc12	9271265	KETFMFIJVRHGSS-LFVOPCPISA-N	424.453	3.408	30	40	HGEB	
COc1cc(/C=C(\Cl)c2nc3cc(C(=O)O)ccc3c(=O)[nH]2)ccc1OCC#N	13351574	RSGOGQANAIFHQK-ZSOIEALJSA-N	411.801	3.269	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1	104187833	KZVHMRHUBYYIIT-YDJIHCHBSA-N	402.454	3.099	30	40	HGEB	
N#Cc1c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C(=O)O)nn(-c2ccc(F)cc2)c1=O	409198426	AKNBBTIUMRRLIE-KMKOMSMNSA-N	406.329	3.020	30	40	HGEB	
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)N2CCCCC2)C1=O	409216050	DMWLQIPCJKLILF-ATVHPVEESA-N	418.902	3.401	30	40	HGEB	
Cc1ccccc1/C=N/N1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O	2104112	DJMOUYLWZHQKHM-HMHIXTCJSA-N	400.482	3.341	30	40	HGEB	biogenic
COCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3221285	VDCTUJLPFLQPCP-UHFFFAOYSA-N	422.510	3.082	30	40	HGEB	
C=CCN(C(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1	31728831	WLLGNQGFAKMQOJ-UHFFFAOYSA-N	423.332	3.289	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	32777078	DLMXZMAIZMFQHZ-ZWKOTPCHSA-N	405.612	3.280	30	40	HGEB	
CSCC[C@@H](NC(=O)c1ccccc1Cl)C(=O)NCC#Cc1ccccc1	32898997	QQAFNPWFDZLJKG-LJQANCHMSA-N	400.931	3.359	30	40	HGEB	
Cc1ccc(-c2noc([C@@H](C)N3CCN(c4nnc(C)c(C)c4C#N)CC3)n2)cc1	40083071	PGMRMNAAKMHIEF-QGZVFWFLSA-N	403.490	3.207	30	40	HGEB	
Cc1cc(C)nc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)n1	95427826	DADHFRAQCNVJIH-UHFFFAOYSA-N	424.574	3.056	30	40	HGEB	
COc1ccc(C(=O)Nc2c[nH]nc2[C@H]2CCCN(c3ncccc3C#N)C2)cc1	95999585	VQRFURMYOIRWRR-KRWDZBQOSA-N	402.458	3.321	30	40	HGEB	
CC1(C)[C@H](NC(=O)c2cnn(CCO)c2)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1	261105618	HJJNHDLYWZTKGQ-WGSAOQKQSA-N	416.909	3.012	30	40	HGEB	
CN(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1	409207343	VOUSZTFFWCOMPD-XGICHPGQSA-N	404.401	3.178	30	40	HGEB	
O=C(O)c1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2)cc1	409361258	QZASARHAKQLATD-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
O=C(Nc1ccc(Cl)c(Cl)c1)C(=O)[C@H]([C@H]1OC(=O)c2ccccc21)[N+](=O)[O-]	1630984	IJLXMTZKWYAOTD-HIFRSBDPSA-N	409.181	3.058	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)s1	4427898	FOMCQMKECFUJPC-INIZCTEOSA-N	403.479	3.039	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccccc1F	13568003	DKUMHQCGNVVKDI-LLSQANQASA-N	415.461	3.392	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1	16944237	WKTMFMOYMILZJT-HXUWFJFHSA-N	411.454	3.324	30	40	HGEB	
COCCN1COc2c(cc3c(c2C)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)C1	32501356	JGBAIEUYTQJHLX-JMIUGGIZSA-N	411.454	3.427	30	40	HGEB	
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(-c2ccccc2[N+](=O)[O-])o1	100228898	QIKAXQVLNLCFNZ-NHDSDGAOSA-N	403.394	3.242	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301250	NINCPPZJUMRLQS-JROKQLJMSA-N	423.604	3.180	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1	102484068	AWZVAVHPTXSBKV-XGALWYBDSA-N	423.465	3.305	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1	102522449	XBXVQIVFYJNHNS-NHFXJNLRSA-N	412.461	3.126	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1F	102738805	MKBULZSNVIWPLQ-LFVOPCPISA-N	408.385	3.444	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2)C(=O)N(c2ccccc2)C1=S	408730928	WIDHIHLYHLWWTB-GHRIWEEISA-N	408.479	3.434	30	40	HGEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccco1	409409119	NGNARPCQTZOYJW-GNTOHDJUSA-N	410.813	3.293	30	40	HGEB	
C/C(=N\Nc1cccc(C(=O)O)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1	6946967	IKNDHFVRGDZMEK-HYARGMPZSA-N	413.455	3.292	30	40	HGEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@@](C)(c2cc(F)ccc2F)C1=O	13030015	PTJNAAJWEGQLLN-FQEVSTJZSA-N	419.453	3.008	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2)cc1OC	18198913	NELNQQDXELSOAU-VFNWGFHPSA-N	417.469	3.293	30	40	HGEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccc(Cl)cc1	20310631	AQDNWIMOUAAQFE-SFHVURJKSA-N	400.862	3.186	30	40	HGEB	
Nc1nc(N2CCOCC2)nc2c1[C@H](c1ccccc1Cl)C1=C(CCCC1=O)N2	20635591	PZJUDSOBVOQTBF-MRXNPFEDSA-N	411.893	3.113	30	40	HGEB	
C=CCOc1ccccc1C(=O)N1CCN(c2oc(-c3ccco3)nc2C#N)CC1	32818176	MZFLGEPLEAGKGT-UHFFFAOYSA-N	404.426	3.333	30	40	HGEB	
CSC(=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	34853322	LNGNTCFORRWFSF-DVTGEIKXSA-N	408.535	3.224	30	40	HGEB	
Cc1cc(C)cc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309303	ZADVFRMQSTYBQD-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313809	UWEITVPQZIGGIL-IIZPDRCKSA-N	404.916	3.127	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102868369	PPARZWJJTZCXKU-DPGTYXLWSA-N	408.410	3.196	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1	103298556	BKEDKKMLCLWSKC-GFMRDNFCSA-N	410.499	3.162	30	40	HGEB	
Cc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cnn(C)c2C)s1	2732490	IAQNAYBYXCZHIJ-CYBMUJFWSA-N	408.409	3.404	30	40	HGEB	
CO/N=C/NC(=O)c1cc(C(=O)[C@H](C)c2ncc(C(F)(F)F)cc2Cl)c[nH]1	3105499	LALSMJIXVVRFIF-MRVPVSSYSA-N	402.760	3.388	30	40	HGEB	
CCCN(CC(=O)Nc1ccc(F)c(F)c1F)S(=O)(=O)c1ccc(C#N)cc1	9989196	VFSZYDULVDVIIV-UHFFFAOYSA-N	411.405	3.015	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)CCC4)CC2)cc1	14015640	FHAAMGNZJQXTIV-UHFFFAOYSA-N	409.511	3.086	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(C)cc2)cc1	17082845	MKDPWDQBZUDFFM-LPHOPBHVSA-N	404.466	3.479	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1	20171626	YYFVWUCDZREARK-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)o1	20441150	OAJWXZKHBYSJSS-XOBRGWDASA-N	410.470	3.051	30	40	HGEB	
COC(=O)c1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	100279905	JJZOINXDVDKCPP-MLVIZHJXSA-N	415.446	3.202	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	102891854	ZIQMJNJBOYZGAK-UZTOYTNDSA-N	411.454	3.370	30	40	HGEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	257331567	XTKIRYXIDODHCX-HSZRJFAPSA-N	412.493	3.225	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]c(N4CCCCC4)nc(=O)c32)cc1	19819319	GTQSGRYRSMDSDA-GOSISDBHSA-N	406.486	3.333	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)NCc3ccccc3OC(F)F)CC2)cc1	22435852	VFDWWJJASGMKRK-UHFFFAOYSA-N	400.429	3.187	30	40	HGEB	
Cc1ccccc1-c1cc(C(=O)N2CCC(NC(=O)c3ccc(C#N)cc3)CC2)[nH]n1	49406864	ROQBEGYWKULTAA-UHFFFAOYSA-N	413.481	3.291	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@H]21	245228770	FEWZRKZTZGBVPO-KLFDEEAZSA-N	408.589	3.459	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	245229027	LJLROYWCJADQDO-LCHWMHPFSA-N	404.916	3.127	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccccc1OC	4736366	CRZSQLRMCKKAOG-UHFFFAOYSA-N	402.505	3.030	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC	4785441	RJUDCTBXLQHQNH-KRWDZBQOSA-N	401.459	3.194	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccc1	4965229	FWVAGYGFKWLIAL-LJQANCHMSA-N	410.474	3.363	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	5370318	BFGVLEXRZHPPRL-PQKGRCELSA-N	407.344	3.251	30	40	HGEB	
C[C@@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1	5970698	KAPPFMVJHTZFLT-MRXNPFEDSA-N	420.469	3.373	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCCO3)cc1	6048622	FSTWQIQZRGFGLK-VZUCSPMQSA-N	401.484	3.384	30	40	HGEB	
C=CCOc1ccc([C@@H]2CC(=O)Nc3nc(-c4ccccc4)[nH]c(=O)c32)cc1OC	8739192	IXOADLRRXGZYEG-INIZCTEOSA-N	403.438	3.484	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc(Br)c1O	9194265	UXMGCSHRUMMJGB-WVRZTESPSA-N	419.275	3.085	30	40	HGEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N3CCc4nc[nH]c4C3)c(C)c12	13570391	WYMHHYICWBGPAQ-UHFFFAOYSA-N	407.470	3.215	30	40	HGEB	biogenic
Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCN4CCOCC4)o3)o2)cc1	21523615	GEZUNGAJERTACK-UHFFFAOYSA-N	408.458	3.438	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301248	NINCPPZJUMRLQS-SFEXGQDGSA-N	423.604	3.180	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	101310599	KNKMQQAOBZJTDP-XJUSPUEMSA-N	400.525	3.219	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	102874132	HVWGOVTXOIIIMD-GHNGSUTGSA-N	401.846	3.417	30	40	HGEB	
CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	103624182	IJRSETRNEOAYQR-UHFFFAOYSA-N	410.176	3.404	30	40	HGEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)O)O1	118914528	GHPORMLBYXHFAV-IWDALHDXSA-N	416.514	3.240	30	40	HGEB	
FC(F)(F)CO[C@@H]1CCCN(CC#CCN2CCC[C@@H](OCC(F)(F)F)C2)C1	551699579	HFDXQGMOWSASPC-HZPDHXFCSA-N	416.406	3.076	30	40	HGEB	
CCN1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)CC1	4325503	UIKVIVVNIWEHQZ-IBGZPJMESA-N	415.497	3.122	30	40	HGEB	
C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1	4704155	QDZHXXXOVGTJGX-LJQANCHMSA-N	421.453	3.134	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccccc3F)c(OCC)c2)C1=O	12411628	JBUCGVAQTAPMLB-SFQUDFHCSA-N	424.428	3.451	30	40	HGEB	
C=CCNC(=O)CN1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1	12789364	GCGAYJNXVLKOHQ-UHFFFAOYSA-N	407.543	3.091	30	40	HGEB	
CCOC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1	17186014	WNWPLCHKXXFLDA-CYVLTUHYSA-N	411.823	3.011	30	40	HGEB	
CC(=O)c1cccc(NC(=O)/C(=N\NC(C)(C)C)c2c(O)c3ccccc3oc2=O)c1	17214750	UMAVUYVYSYTOBX-PLRJNAJWSA-N	421.453	3.432	30	40	HGEB	
CCOC(=O)C1CCN(/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)CC1	18031595	PDIFMJKPPCAALM-LSDHQDQOSA-N	400.500	3.097	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O	19137983	WBIDKMZMCOQEQV-QGZVFWFLSA-N	423.450	3.344	30	40	HGEB	
C[C@@H](Nc1cccc(S(=O)(=O)N2CCCCC2)c1)C(=O)Nc1cccc(C#N)c1	23039751	NUERQPNXHVDKLZ-MRXNPFEDSA-N	412.515	3.172	30	40	HGEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(C(=O)Nc2c[nH]ccc2=O)CC1	32073097	BGAREKFRGFUVFD-UHFFFAOYSA-N	423.860	3.410	30	40	HGEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	36627771	ZNOIVKQPOJVWGR-UHFFFAOYSA-N	418.519	3.226	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1	102875415	UDRBKOWMCIBDLR-GROYHEBESA-N	416.817	3.052	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(OC)cc1	408965278	VFPKJXXPIOSPME-AQEWOIMGSA-N	411.483	3.183	30	40	HGEB	
C=CCn1c(NCCC(c2ccccc2)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	808476	OGTJZEVWWDQBGY-UHFFFAOYSA-N	415.497	3.243	30	40	HGEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(C(=O)O)cc3)c2C)cc1	4065327	IRCUSTMFXFMICZ-LPYMAVHISA-N	411.483	3.413	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nc2ccc(Cl)cc2c1=O	5506133	JCXNXPKJSSBLHH-UHFFFAOYSA-N	417.922	3.317	30	40	HGEB	
O=C1/C(=C/c2cccs2)Oc2cc(OCC(=O)N3CCC(C(=O)O)CC3)ccc21	6659865	CFXSZZATDAITGU-WQRHYEAKSA-N	413.451	3.066	30	40	HGEB	
Cc1cc(C)cc(NC(=O)c2ccc(/N=C3\N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)c1	6918093	HDRHKKJPKIZMRV-QZTJIDSGSA-N	415.540	3.045	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	19212820	CPVXEJDBWBUQIM-QFIPXVFZSA-N	406.526	3.324	30	40	HGEB	
Cc1c(C#N)c(SCC(=O)N(C)C[C@H]2COc3ccccc3O2)nc2c1CCC2	27764425	JBBLYZDAZMYYIC-HNNXBMFYSA-N	409.511	3.141	30	40	HGEB	
CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](c3noc(-c4cnccn4)n3)C2)cc1	72341203	SZTCBLDXVOIKQA-LJQANCHMSA-N	403.486	3.029	30	40	HGEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc([N+](=O)[O-])o1	102864771	TYHCSKLJTDILIK-CYBMUJFWSA-N	406.354	3.058	30	40	HGEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc2c(c1)OCCO2	224844039	JQOXFKQYWWKNGH-UHFFFAOYSA-N	417.483	3.324	30	40	HGEB	
CN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O	409187703	ATESXUHNTSOEAJ-CXUHLZMHSA-N	412.243	3.422	30	40	HGEB	
COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	852724	BOSMWBOGNOQZOO-QQNJPBSNSA-N	409.441	3.445	30	40	HGEB	
C=CCSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)COC	11478368	MFRKECFUQDQFML-OAHLLOKOSA-N	424.592	3.461	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C	263590157	YVPGZUWNVLRAKT-GMNINMNUSA-N	402.462	3.026	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccccc3Br)C2=O)c1	408536160	QADIXMFPOWXWHH-ZDUSSCGKSA-N	400.232	3.359	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408567112	GNECAYDVHLFPLI-KHODDQBWSA-N	423.469	3.218	30	40	HGEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCC=C)c(=O)n3n2)cc1	3651073	XCECYTNWURXVHK-HKWRFOASSA-N	417.490	3.495	30	40	HGEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3ccccc3o2)C(=O)C(=O)N1CCN(C)C	4042429	HSPQLIQNDNZCFV-JBCNATCCSA-N	420.465	3.425	30	40	HGEB	
CC(C)(C)c1nn2cnnc2n(/N=C/c2ccc(OCc3ccccc3)cc2)c1=O	4279684	KGFZGRMIUHNNEF-ZMOGYAJESA-N	402.458	3.045	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc(OC)cc1	5163393	CHAWZBNFBDMJBP-XSFVSMFZSA-N	420.491	3.470	30	40	HGEB	
Cc1ccccc1N1C(=O)C[C@H](Sc2nc(N)c(C#N)c(C3CC3)c2C#N)C1=O	13577333	XGSGRAZIMUZXAL-INIZCTEOSA-N	403.467	3.017	30	40	HGEB	
N#C[C@@H]1C(=O)N=C(N2CCN(c3cccc(C(F)(F)F)c3)CC2)NC12CCCCC2	14163006	VEDLYKXMXMGNKX-QGZVFWFLSA-N	419.451	3.156	30	40	HGEB	
C[C@@H]1CCCC[C@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	15396055	CRGBQEFEJRYLLU-DYESRHJHSA-N	411.527	3.448	30	40	HGEB	
C=CCN(c1ccc(C(=O)Nc2ccc(N3CCCC3=O)cc2)cc1)S(C)(=O)=O	20481683	VYJRCAMUTGATJW-UHFFFAOYSA-N	413.499	3.018	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2C#N)C1	28616967	VCPMSXXTBWOSJQ-MRXNPFEDSA-N	409.559	3.290	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	101314444	RVIPPBSZYFCKID-PTTFWAKNSA-N	405.328	3.005	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1	102540777	ZJBVKNYYQPEMDC-LFVOPCPISA-N	423.494	3.465	30	40	HGEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CCCCC1	102655983	NLDJFEOXFHFKQN-LNQCCUSDSA-N	424.563	3.046	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218437197	GQGDSDUAAHEZHO-AOIWGVFYSA-N	407.850	3.492	30	40	HGEB	
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	218481912	RGBVJZKLBDQLLC-ZDUSSCGKSA-N	421.906	3.208	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)c1	220173910	HQWMARCORMGABV-HNNXBMFYSA-N	404.488	3.053	30	40	HGEB	
O=C(O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@@H]4C3=O)[C@@H]3C[C@H]53)o2)c1	222356986	LPJCPSTWBLIBFO-MOJKJTTESA-N	402.406	3.032	30	40	HGEB	
C=CCOc1ccc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408567116	GNECAYDVHLFPLI-XWFPCGQCSA-N	423.469	3.218	30	40	HGEB	
CSc1ncc(C#N)c(N2CCC(Cn3c(C)nc4ccccc4c3=O)CC2)n1	1889186889	DICMKXOYAONAQS-UHFFFAOYSA-N	406.515	3.005	30	40	HGEB	
C=CCN(CC=C)C(=O)[C@H](C(=O)c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O	4435379	HYJMDWDPLLOXCV-SFHVURJKSA-N	415.833	3.035	30	40	HGEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3OC)C2=O)c2ccccc21	4739256	HINLIOXRQFVICR-GHRIWEEISA-N	415.474	3.114	30	40	HGEB	
COC(=O)COc1ccc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	5007645	ATALDIZASXRREY-YVLHZVERSA-N	416.430	3.278	30	40	HGEB	
Cc1sc(-n2c(C)cc(C=C3C(=O)N(C)C(=S)N(C)C3=O)c2C)c(C#N)c1C	5679409	WQUCAFWBWILMOE-UHFFFAOYSA-N	412.540	3.243	30	40	HGEB	
O=C(CC1CCCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	6658955	DMSKTFYHRHNVTD-ZPTLURPKSA-N	420.600	3.297	30	40	HGEB	
Cc1cc(C)n(N2C(=O)C[C@H](c3cccc(F)c3)C3=C2CCCC3=O)c(=O)c1C#N	6668013	AGFQHHCWNURMNN-QGZVFWFLSA-N	405.429	3.135	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1	17751418	HAEYGEXETKEKHY-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)s1	18116026	FOFWMAANUMCOKY-KRWDZBQOSA-N	417.506	3.429	30	40	HGEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	20154640	NXYZVWAPGPEXGW-VXGBXAGGSA-N	414.439	3.375	30	40	HGEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3F)CC2)cc1	24613038	CQFZMBXQXPAMAA-UHFFFAOYSA-N	415.490	3.072	30	40	HGEB	
CN1/C(=C\C(=O)COC(=O)Cn2c(=O)oc3ccccc32)C(C)(C)c2ccccc21	32708088	YHFTWEOSMIWIEZ-NDENLUEZSA-N	406.438	3.018	30	40	HGEB	
COc1cccc(CN2CCC[C@H](c3cc(C(=O)NC4=CC(=O)CCC4)on3)C2)c1	72352770	ZUYFWTUJWDIYOK-KRWDZBQOSA-N	409.486	3.430	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	102491001	DGIAPAGFYAPFEH-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
C=C(CO)[C@H]1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1	1082877	ZHDJHNSKUYZDCF-MRXNPFEDSA-N	408.406	3.222	30	40	HGEB	biogenic
COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C/c3ccc(Cl)cc3)C2=O)cc1	6973752	KOEYOXCHRWUGOI-RSFOSLOZSA-N	416.890	3.272	30	40	HGEB	
Cc1ccc(NC(=O)Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)cc1C	9699213	VHVLZKJLMOKUID-UHFFFAOYSA-N	419.510	3.460	30	40	HGEB	
COc1ccc(CC/N=C2\NN=C(c3ccc4c(c3)OCCO4)CS2)cc1OC	21323506	VSZHCMITAKTQBC-UHFFFAOYSA-N	413.499	3.114	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1Cc2ccccc2C[C@H]1C(=O)N1CCCC1	25051314	OJGSHYVDOVTFBE-NRFANRHFSA-N	422.916	3.199	30	40	HGEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	104179891	JYLKUQSNCRJJEA-MRJHHRETSA-N	408.498	3.377	30	40	HGEB	
COc1cccc2c1[C@H]1c3ccccc3[C@@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	3847070	NZINRPXRNRXHCI-WNCULLNHSA-N	410.436	3.078	30	40	HGEB	
CCCCCCCn1c(SCC(=O)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8426352	HODRTLVFAJZKLR-UHFFFAOYSA-N	414.531	3.369	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)ccc1O	18068764	UAOWNKXXQFQOGX-LJQANCHMSA-N	413.426	3.016	30	40	HGEB	biogenic,in-vitro
O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCOCC1	59489960	FZBBKQQVBBFWIT-LPYMAVHISA-N	424.486	3.197	30	40	HGEB	
CCOC(=O)/C(=C/Nc1c(C(=O)OCC)sc2ncccc12)C(=O)C(F)(F)F	100302379	VMEAYHYSVTXORI-CSKARUKUSA-N	416.377	3.463	30	40	HGEB	
CC1(C)CC(=O)C(=CN[C@H]2CCCC[C@@H]2NC=C2C(=O)CC(C)(C)CC2=O)C(=O)C1	101319169	HVGFFDDLYBCJPJ-ROUUACIJSA-N	414.546	3.161	30	40	HGEB	
CCOC1(c2nc([C@H]3CCCO3)no2)CCN(CCOc2ccccc2C#N)CC1	583615897	KLIKPJJCRZOSGR-LJQANCHMSA-N	412.490	3.199	30	40	HGEB	
Cc1nn(C)c2ncc(C(=O)O/N=C(\N)c3ccc(C(F)(F)F)cc3)c(Cl)c12	4286734	MULRCHNZJYUIEP-UHFFFAOYSA-N	411.771	3.426	30	40	HGEB	
COc1cc(OC)c(N2C[C@@H](C(=O)OCc3ccc(C#N)cc3)CC2=O)cc1Cl	7537153	YRCWIFPIKIOVRA-HNNXBMFYSA-N	414.845	3.325	30	40	HGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	17180280	FICMTHUULJFFBT-NRFANRHFSA-N	424.497	3.152	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2cccc(C(F)(F)F)c2)c1=O	51316004	HKAJDKGFKZSJEI-UHFFFAOYSA-N	403.360	3.007	30	40	HGEB	
Cc1nnc(N2CCN(C(=O)Nc3nc(-c4ccccc4)cs3)CC2)c(C#N)c1C	58278252	JDLNSVXSWRRZOQ-UHFFFAOYSA-N	419.514	3.443	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N/c1ccc2c(c1)OCO2	61958044	BUJWUFSOSDFSRU-YGCDDZCOSA-N	401.419	3.145	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1F	102646941	GHAFSSMBKVSFTH-BIKSHUFOSA-N	411.429	3.217	30	40	HGEB	
NC(=O)Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	1531384641	JQAAHYPVLZJJBQ-MZJWZYIUSA-N	421.460	3.386	30	40	HGEB	
N#Cc1cc2c(nc1N1CC[C@@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@@H]31)CCOC2	1889128721	RIQBUGDWGDHHHJ-ACJLOTCBSA-N	415.419	3.155	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCc2ccccc21	4305796	FHRBVQRUWLKVRG-HXUWFJFHSA-N	416.506	3.478	30	40	HGEB	
CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)cc(Br)c1O	5296304	GZMWAYFNMBXTCT-LLVKDONJSA-N	404.058	3.134	30	40	HGEB	
C/C(=N/NC(=S)NNC(=S)N(C)c1ccccc1)c1nccc2ccccc12	5486767	BQJDSPXQJYVYIN-HMAPJEAMSA-N	408.556	3.349	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccn1	5488547	IISNAIHTIAVFER-YDJIHCHBSA-N	411.477	3.374	30	40	HGEB	
COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c(OC)c1	9042006	SUGZKUSGZDSUCI-UHFFFAOYSA-N	422.466	3.469	30	40	HGEB	
N#Cc1ccc(Cl)cc1NC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21	14137328	OLEDRRAOKWEUSB-UHFFFAOYSA-N	418.634	3.142	30	40	HGEB	
C=CCN(Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C)[C@@H]1CCS(=O)(=O)C1	15075634	RJHKYWAFZBLHJR-CYBMUJFWSA-N	424.906	3.207	30	40	HGEB	
COCC/N=c1\scc(-c2ccc3c(c2)OCCO3)n1/N=C/c1ccc(C#N)cc1	20791156	JONJBCKOXWEACW-XFGBIECPSA-N	420.494	3.289	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2ccc3c(c2)CCO3)CC1	24148029	RMBSGVYTWSQTAL-UHFFFAOYSA-N	416.481	3.143	30	40	HGEB	
CCn1c(=O)n(CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)c2ccccc21	24507987	WBNROOJGXDLWBN-UHFFFAOYSA-N	415.415	3.400	30	40	HGEB	
CC(=O)N1CCc2ccccc2[C@H]1CNC=C1C(=O)CC(c2ccc(F)cc2)CC1=O	100137634	UOASKNXSXZJXFA-LEQGEALCSA-N	420.484	3.461	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O	100297623	NWHLOWYQLORDAA-NHFXJNLRSA-N	402.406	3.422	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102531408	LFUHKCZHTKIXRV-WOOAAIBNSA-N	424.409	3.190	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1	102641232	AWZVAVHPTXSBKV-BARGBQKOSA-N	423.465	3.305	30	40	HGEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1OC	102706887	XHTATCQEHCKUDD-YDJIHCHBSA-N	424.497	3.077	30	40	HGEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\Nc3ccc4ccccc4n3)C(=O)NC2=S)cc1	408755590	QYJNQBYTMUOQNN-BDQMVGTNSA-N	403.467	3.005	30	40	HGEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1	408778819	LWIDCADGIYSSKC-ZVHZXABRSA-N	419.437	3.462	30	40	HGEB	
CC[C@H]1CS/C(=N\c2ccc(C)cc2)N1C(=O)CN1C(=O)NC2(CCCC2)C1=O	18084770	OLXFRYCORSVBQP-HZSHHLKBSA-N	414.531	3.201	30	40	HGEB	
Cc1ccccc1CS(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	24611520	ATSHGDJKJQQFLW-UHFFFAOYSA-N	411.527	3.242	30	40	HGEB	
COc1ccccc1NS(=O)(=O)c1ccc(C(=O)[C@H](C#N)c2ccccn2)cc1	32682212	HQSXNRDQSBSSLR-QGZVFWFLSA-N	407.451	3.381	30	40	HGEB	
CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)Nc2ccc(F)cc2C#N)s1	95466318	AYNRHKBJSOYCHK-UHFFFAOYSA-N	409.508	3.264	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305758	OGHLGOWHSFYRBM-QSDHIIRHSA-N	414.552	3.229	30	40	HGEB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)o1	408724085	DUMVPCYUXOCTST-SODDNPLVSA-N	421.409	3.395	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\C(O)=Nc3c(C)cc(C)cc32)nc1	6910443	YDLXFUOWNWMVSH-UHFFFAOYSA-N	401.492	3.147	30	40	HGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(OC)cc2)S1	13116541	LMLAXPPOLPNFGW-YQMDHOPXSA-N	415.490	3.492	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	13592677	NSCYQMJMULWTQX-LVRDERPCSA-N	424.906	3.394	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1	18008058	SCVGZAYCONNCNR-FQEVSTJZSA-N	410.470	3.484	30	40	HGEB	
COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC	85409068	MEMNMONOUGOLRL-QGZVFWFLSA-N	420.425	3.135	30	40	HGEB	
CN(C)c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1	408739846	AYEVIXKMYBFIBW-BTZNOAQDSA-N	400.891	3.172	30	40	HGEB	
COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC	5245441	PHNLTTCCAQQLNK-ZSEKCTLFSA-N	418.453	3.417	30	40	HGEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccco3)ccc2O1	13483325	NRJXBYNNCBGZQJ-GQWAEJPESA-N	409.438	3.360	30	40	HGEB	
C=CCS(=O)(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)C1	19451389	PLNALPIRDCZYGD-VNHYZAJKSA-N	406.474	3.132	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@H]3O[C@]132	20611917	IPIRHHXNAVRGBD-UGRYOAFYSA-N	416.606	3.462	30	40	HGEB	biogenic
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132	38279779	IXZHDDUFQVXHIL-NDHKMKHDSA-N	400.515	3.229	30	40	HGEB	biogenic,in-vitro
CC(C)(C)NS(=O)(=O)C1(CNc2c(Br)cccc2C#N)CCC1	1655842534	POCLNLWTOQIVLU-UHFFFAOYSA-N	400.342	3.373	30	40	HGEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2	2246282	NAYRMYLIAPEQER-UHFFFAOYSA-N	411.421	3.257	30	40	HGEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C[C@@H](C)O1	4328474	JIQBEHFLFGHHDO-JFIYKMOQSA-N	407.518	3.299	30	40	HGEB	
N#CC1(NC(=O)COC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CCCC1	6654592	PNQPZBFSEPWTCX-SNAWJCMRSA-N	404.850	3.010	30	40	HGEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1Br	7942602	URGJKUVAHIAMMT-GZTJUZNOSA-N	412.265	3.368	30	40	HGEB	
Cc1cc(Br)ccc1/N=C/[C@@H]1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	9323901	VVGNWNSOHBIJME-SCDDIDHTSA-N	418.222	3.498	30	40	HGEB	
CC(C)OC(=O)c1ccc(N2CSc3nc(-c4ccco4)c(C#N)c(=O)n3C2)cc1	13728107	DBECPVDNLSLLFL-UHFFFAOYSA-N	422.466	3.467	30	40	HGEB	
C/C(=N\Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1)c1c[nH]c2ccccc12	59417928	DHPIPOCSCKNSPF-JVWAILMASA-N	420.521	3.016	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2c(C)cc(C)cc21	100893762	CWBDQTAHZAARNB-VHXPQNKSSA-N	417.490	3.347	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(S(C)(=O)=O)ccc21	101041374	DOZQSUNTADILSI-VXPUYCOJSA-N	416.549	3.203	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	102717913	HKLGJYCFCUYUNX-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1ccco1	102744224	WLFPRBOEGYNOSJ-SELCWUDQSA-N	418.877	3.315	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccccc1	409349654	VRLMCAADLMVHMM-UHFFFAOYSA-N	407.499	3.125	30	40	HGEB	
C=CCSc1nnc(NC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)s1	3344266	ALYZBQLTEGLUFO-VMPITWQZSA-N	406.455	3.112	30	40	HGEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccn2)c2ccccc2S1(=O)=O	9410729	VCZWKBXYOMHMDC-UHFFFAOYSA-N	420.446	3.124	30	40	HGEB	
C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccccc4)nn3c2=O)cc1OC	16807425	XGKKXJJCKQXPFK-AEBQRUBISA-N	417.490	3.443	30	40	HGEB	
CC/N=C1\S[C@@H](C(=O)Nc2ccccc2)CC(=O)N1Cc1ccc2c(c1)OCO2	18126366	HWVYUEYIIZYVRP-UGNPLGLKSA-N	411.483	3.264	30	40	HGEB	
N#Cc1cccc(OCC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)c1	23510862	HBHMQSFSJIFTLJ-UHFFFAOYSA-N	405.376	3.431	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl	32634138	IOTWUUQYIGGBFY-IUTYPILCSA-N	400.953	3.378	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102803794	LLSWTHTVNVOPJB-LFVOPCPISA-N	422.462	3.479	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	102863431	MFUSNNJCYYXSIS-LFVOPCPISA-N	422.872	3.444	30	40	HGEB	
CCOC(=O)CC1=NN(C(=O)c2ccccc2)/C(=N/C(=O)c2ccccc2)SC1	104202750	LJXHNXNUFCFFFX-DQRAZIAOSA-N	409.467	3.381	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(OCC)cc3)c2C)C(=O)NC1=S	408903336	RBCWMWLNMFMUPM-CPNJWEJPSA-N	409.511	3.306	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1cccc([N+](=O)[O-])c1	409365814	OZPGIEFVTHWPRP-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@@H]1c1cccs1	812551	RBAKWXMOSMTFBE-APWZRJJASA-N	419.524	3.439	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl	9007765	LUXCJJDCUNLYBA-HVESIFNPSA-N	420.918	3.393	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1	12447620	JAWLGPNTMAOTRP-FQEVSTJZSA-N	401.388	3.458	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)c1	16677408	HUZJHEBNLMMOAR-UHYUAGFUSA-N	404.422	3.264	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(O)cc2)cc1	17746740	ZNHUHJRIVIWLDP-FQEVSTJZSA-N	411.454	3.406	30	40	HGEB	
COc1ccc(/C(C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c(OC)c1	20111835	RLPIQCAIYXUYPA-CXJVOSNZSA-N	414.458	3.239	30	40	HGEB	biogenic
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102800540	FSPZHJTZIKJIHD-DWEDTRNSSA-N	408.410	3.196	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)c2cc(OC)ccc2OC)cc1)S(C)(=O)=O	225843046	QQJJAZVHISECEO-HNNXBMFYSA-N	418.515	3.147	30	40	HGEB	
CCOc1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	408961552	CWQXLQCYUHSUKY-AQEWOIMGSA-N	411.483	3.183	30	40	HGEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1	4328408	ZWLAGTCIKKTZFU-SFHVURJKSA-N	401.470	3.162	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1OC	8914719	GIRMVAOQOWDHFH-LJQANCHMSA-N	415.442	3.220	30	40	HGEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)N(Cc3ccccn3)C3CC3)c(=O)c21	12117750	HBNWCFROTMYNOY-UHFFFAOYSA-N	417.469	3.025	30	40	HGEB	
COC(=O)c1cc(NC(=O)C2=C[C@H](N=N)c3ccccc3C2=O)cc(C(=O)OC)c1	16189942	PYCHDZPDXFDYKM-KRWDZBQOSA-N	407.382	3.093	30	40	HGEB	
COCCN1COc2c(cc3c(c2C)O/C(=C/c2ccc(OC)cc2OC)C3=O)C1	62001282	DXPGFZPMOIRESY-KEBDBYFISA-N	411.454	3.427	30	40	HGEB	biogenic
CNC(=O)N(O)[C@H]1N(/N=C/c2c(O)ccc3ccccc23)C(=S)SC1(C)C	4795089	CISJNYGNEQZDIY-IXJMWADBSA-N	404.517	3.348	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1F	4814693	CTSVRPRKZCXCLK-UHFFFAOYSA-N	404.496	3.415	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCC3)NC2=O)cc1	5408493	XXMQENGFILTLOZ-INIZCTEOSA-N	416.503	3.100	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](c3ccccc3)C3CC3)CC2)cc1	11217271	MTIHUEUEYLQMIY-QFIPXVFZSA-N	423.538	3.226	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCC(C(=O)Nc3ccccc3O)CC2)cc1	12798133	INCOSDKKFJOHNT-UHFFFAOYSA-N	420.513	3.298	30	40	HGEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cccc(C(F)(F)F)c1	12815200	XTUZTYDOWYIEIS-UHFFFAOYSA-N	411.405	3.428	30	40	HGEB	
C=CCO[C@H](C)C(=O)Nc1ccc(-c2n[nH]c(CNC(=O)OC(C)(C)C)n2)cc1	78878785	WPIFUEYWIXUPGE-CYBMUJFWSA-N	401.467	3.026	30	40	HGEB	
O=C1N[C@@H](c2ccc(Br)cc2)/C(=C(\O)c2ccc([N+](=O)[O-])cc2)C1=O	101073067	OYERJDWYFULZTN-MRPLLJTBSA-N	403.188	3.067	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309696	ZSRAFIGGUAYBRO-LKMFBPNVSA-N	410.605	3.242	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1	5408683	RYODNAMSMWNZQR-SELCWUDQSA-N	400.500	3.130	30	40	HGEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C)c3)NC2=O)c([N+](=O)[O-])c1	6077726	AUKOWUUKDAYXDR-INIZCTEOSA-N	414.443	3.160	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(Br)c1	12753162	DIEXELJAMCUEES-UHFFFAOYSA-N	422.304	3.172	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OCC)c(OCC)c2)SC1=S	33313664	BEHQMIINARYLNP-WJDWOHSUSA-N	407.513	3.414	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102491389	UIJDIUKXRNGSGY-GROYHEBESA-N	402.366	3.011	30	40	HGEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	224899589	MKBTVRNTAVXEKU-UHFFFAOYSA-N	402.472	3.121	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(C#N)CO)cc1	225644095	CGOCPOQNRPWDFA-KZNAEPCWSA-N	406.301	3.200	30	40	HGEB	
CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	408726582	CEAUBAHPCBQBLG-XWYWGPMTSA-N	418.452	3.482	30	40	HGEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC#N)cc3)S2)cc1[N+](=O)[O-]	408994710	ZSVZRUMOVUVZKT-YVLHZVERSA-N	410.411	3.397	30	40	HGEB	
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)Cc1ccc(F)cn1)CC2	585113184	DWBXDTCTFLDNMX-NRFANRHFSA-N	407.489	3.327	30	40	HGEB	
O=C(Oc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])c1ccccc1	1421683	CGGPMNDREOQOBE-YDZHTSKRSA-N	415.361	3.444	30	40	HGEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)N=c3s/c(=C\c4cccs4)c(=O)n32)cc1	3238879	NMDOFUYJYUMYPT-JKALPCAWSA-N	422.531	3.038	30	40	HGEB	
COc1cc2c(cc1OC)/C(=C/C(=O)C1CCN(C(=O)c3ccccc3)CC1)NCC2	5423362	CSCBUELQKROISP-PGMHBOJBSA-N	420.509	3.312	30	40	HGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015221	JZESIMYDXOVYNL-JOCHJYFZSA-N	414.509	3.406	30	40	HGEB	
CC(C)N1CCC(NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19447852	RBAUWPIVJGYLQZ-UHFFFAOYSA-N	413.525	3.270	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccccn1	20229677	ZZHPCOGGDFWEBH-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
N#Cc1ccccc1COc1ccc(Br)cc1[C@H]1CC(=O)N=C2NC=NN21	38202547	UTPNGNFXUTWIRL-MRXNPFEDSA-N	424.258	3.076	30	40	HGEB	
C[C@]1(c2cccc(C(F)(F)F)c2)NC(=O)N(CCOc2ccc(C#N)cc2)C1=O	40116709	SOMKVDLWFLUTEO-LJQANCHMSA-N	403.360	3.423	30	40	HGEB	
CCOC(=O)N[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	97983116	KLCFCRHNXMQHJP-BYPYZUCNSA-N	419.162	3.493	30	40	HGEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1	101303708	GXMFRAZHCGXZPL-NMYYYKRWSA-N	405.328	3.005	30	40	HGEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)COc2ccccc2C)cc1)S(C)(=O)=O	218391293	UXDCWWCHYYXASK-KRWDZBQOSA-N	402.516	3.144	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OC	409071412	RGYJMVVGLMXIJR-LDADJPATSA-N	422.437	3.194	30	40	HGEB	
CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(NS(C)(=O)=O)c2)C[C@H]1c1cccs1	812553	RBAKWXMOSMTFBE-LPHOPBHVSA-N	419.524	3.439	30	40	HGEB	
CC[C@@H](C)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)CC	3087241	GCNPLIFLFQONII-HTQZYQBOSA-N	400.310	3.357	30	40	HGEB	
COC(=O)/C=C1/S/C(=N\c2ccc(C(=O)O)cc2)N(Cc2ccc(F)cc2)C1=O	4681303	QUPPZJJKHYVIID-GKSUEIBXSA-N	414.414	3.344	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1	9041536	DKJUJYTUNFEKGR-PXAZEXFGSA-N	414.439	3.414	30	40	HGEB	
CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)c1ccc(C#N)cc1	9699210	DYZMPBBGYQDGFT-UHFFFAOYSA-N	423.473	3.465	30	40	HGEB	
CCc1nnc(NC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)s1	12132129	CEBCNMWAHMNGHA-UHFFFAOYSA-N	400.467	3.333	30	40	HGEB	
C=CCNC(=O)[C@H](C)OC(=O)c1cc(Br)c(OCCC)c(OC)c1	13007319	MWDCMRKOYLKRNI-NSHDSACASA-N	400.269	3.094	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)CCCC1	32825516	ZABCKJHTXYTSNN-MRXNPFEDSA-N	409.317	3.349	30	40	HGEB	
CCc1ccc(N2/C(=N\C(=O)c3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	100921571	LSBSILUQDMJMMQ-QZDOXPCSSA-N	414.552	3.473	30	40	HGEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1	409354645	AAGXZSWIIYDSHU-YBFXNURJSA-N	403.463	3.179	30	40	HGEB	
COc1ccc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)cc2CCNC(C)=O)c1	4040510	LAUMQBPBNOMJLM-SOFGYWHQSA-N	413.470	3.296	30	40	HGEB	biogenic
Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)Nc2ccc(Cl)cc2)cc1	6030183	RLJRETIVIVAGNG-UHFFFAOYSA-N	407.923	3.180	30	40	HGEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	6926916	PAMGWNDNIIIPEC-RQZCQDPDSA-N	410.476	3.423	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2CCN(Cc3ccccc3)CC2)nc1	7787103	ZZFFUMRWXHPLGU-UHFFFAOYSA-N	415.563	3.176	30	40	HGEB	
COc1cc(/C=C2\Oc3cc(O[C@@H](C)C(=O)O)ccc3C2=O)cc(OC)c1OC	8488790	FGRQNPJGWNVTSN-FQKZPNAISA-N	400.383	3.181	30	40	HGEB	biogenic
C=CCN1C(=O)[C@](NC(=O)c2ccccc2F)(C(F)(F)F)N=C1c1ccccc1	19939447	GRPVPODBBPZCCH-IBGZPJMESA-N	405.351	3.289	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310598	KNKMQQAOBZJTDP-ZYGCFWSJSA-N	400.525	3.219	30	40	HGEB	
CCOc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408987999	ZTPYCRGXPRVNCC-FQEVSTJZSA-N	422.510	3.419	30	40	HGEB	
CS/C(=N\S(=O)(=O)c1cccs1)NC1CCN(Cc2ccccc2)CC1	6131629	HZQCZNIMNAEQGJ-UHFFFAOYSA-N	409.602	3.410	30	40	HGEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2cccs2)c(=O)n1-c1ccc(F)cc1	6385823	TZTSVKKTQTWPRL-IJKLSFDZSA-N	412.511	3.218	30	40	HGEB	
Cc1ncc(CO)c(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)c1O	6675504	LNHBKWBEPJKBCL-FOKLQQMPSA-N	405.483	3.094	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	13548039	MQFPNHUAUJWYIV-HXUWFJFHSA-N	423.469	3.433	30	40	HGEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1	19973901	VCXMGMUSWNPPNW-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102863891	AEFJHFPRUIWDPB-NHFXJNLRSA-N	423.469	3.277	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(OC)c2)cc1	102878386	HIRNIIDINWZAOS-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1	104308375	YCGFUOBYTUHYIW-PYCFMQQDSA-N	421.906	3.170	30	40	HGEB	
C/C(=N\c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(O)c2ccccc2n(C)c1=O	104807796	AQGAMQRYPVEPEF-ZVHZXABRSA-N	402.454	3.183	30	40	HGEB	
C=CCN1C(=S)N(c2ccc(OC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1	1441711	MPUYQKWIWVVUFC-SFHVURJKSA-N	413.474	3.351	30	40	HGEB	
C=CC/N=c1\scc(-c2ccccc2)n1[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5257636	IWLJMUVMSARHGI-OJHNGRGQSA-N	411.483	3.479	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)[C@@H]2CC(=O)N(c3ccccc3OCC)C2)c1C	6539935	ZQVIRAZHQQFMTR-GOSISDBHSA-N	424.497	3.469	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1O	18199747	BZGKWPDQGZDRPN-ZMZPIMSZSA-N	409.471	3.052	30	40	HGEB	
C=CCn1c(SCCN2CCOCC2)nc2scc(-c3ccco3)c2c1=O	24294818	JYWMRMLPQKPESS-UHFFFAOYSA-N	403.529	3.328	30	40	HGEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cccnc2OCC(F)(F)F)CC1	24770607	WPUGHIWQDAFCHG-KRWDZBQOSA-N	422.382	3.184	30	40	HGEB	
CCCCCCCCCCN1N=C(C)[C@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C	96019494	AMIDEMOPQZIRAE-INIZCTEOSA-N	402.543	3.331	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1	101300802	VAALHCITPYDXEV-GFGLJSBJSA-N	420.943	3.184	30	40	HGEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1	102804092	BOTBAQIKONVZRY-GHNGSUTGSA-N	410.382	3.220	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)c1	222281222	HUZJHEBNLMMOAR-UTXJNJRCSA-N	404.422	3.264	30	40	HGEB	
N#Cc1ccc(OCC(=O)N2N=C(c3ccc(Cl)cc3)C[C@]2(O)C(F)(F)F)cc1	408563992	UDUQDVVNASMGJA-SFHVURJKSA-N	423.778	3.478	30	40	HGEB	
O=C(COc1ccc(/C=N/c2ccccc2)cc1Br)N1CCOCC1	409376892	DVLWKKMYIAIUMW-FYJGNVAPSA-N	403.276	3.437	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3ccc(C(=O)OC)cc3)nnc12	3590552	QJXNVSONUUBFQT-UHFFFAOYSA-N	406.467	3.309	30	40	HGEB	
COc1ccc(OCc2nnc(SCC(=O)Nc3ccc(CC#N)cc3)n2C)cc1	8769548	PZLJVXSQOQPRRL-UHFFFAOYSA-N	423.498	3.200	30	40	HGEB	
O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)ccc1Cl	9562074	QMENHQMWJFCLKI-LZYBPNLTSA-N	418.656	3.323	30	40	HGEB	
COc1cc(C#N)ccc1OCC(=O)NCC1(c2ccc3c(c2)OCCO3)CCCC1	12773236	WAVKIFHLLNFEJJ-UHFFFAOYSA-N	422.481	3.345	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	19938546	UOQCYYOJZRULBG-OAQYLSRUSA-N	421.497	3.176	30	40	HGEB	
C=CCN1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)N=C1c1ccccc1	20647173	LIXHFVDDWWYJAI-IBGZPJMESA-N	405.351	3.289	30	40	HGEB	
C=CCOc1ccccc1C(=O)NCCCc1nn(-c2ccc(F)cc2)c(N)c1C#N	25166014	IGOMAMPVCHCUHR-UHFFFAOYSA-N	419.460	3.393	30	40	HGEB	
C=CCn1c(SCc2nc3sc(C(=O)OC)c(C)c3c(=O)[nH]2)nnc1C1CC1	89567255	QPZNQVUNXCXROP-UHFFFAOYSA-N	417.516	3.027	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@]2(C#N)C=O)cc1	218223775	CDPNNEAPGCJZSD-BZSNNMDCSA-N	404.285	3.406	30	40	HGEB	
COCCN1CC[C@]2(c3ccccc3)CCN(Cc3ccc(C#N)cc3)[C@H]2CC1=O	306129368	IBLWBHIVRGRPGP-UKILVPOCSA-N	403.526	3.339	30	40	HGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	1476212	QKGUGZOIIZVBPM-HNNXBMFYSA-N	405.834	3.169	30	40	HGEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCn1nnc2ccccc2c1=O	3402798	IKJVIVLMGHBLNV-UHFFFAOYSA-N	420.498	3.206	30	40	HGEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC	6024635	CTFDHMNFBAHRSC-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
Cc1csc(=O)n1CCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	7987919	GZWMNRUWJBOPBI-WQRHYEAKSA-N	400.500	3.032	30	40	HGEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(F)cc1	12654739	SKFZLXUSIVHGDJ-UHFFFAOYSA-N	403.435	3.261	30	40	HGEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)cc1	17112736	MPNUFQPWRCQRCK-HXUWFJFHSA-N	409.486	3.009	30	40	HGEB	
Cc1ccc(C)c2sc(NC(=O)CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc12	25054904	ZHUNLBIRRMDKNX-UHFFFAOYSA-N	414.512	3.044	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccccc5)CC4)[C@H]3[C@@H]3O[C@@]132	61996971	ZIAHOSBBOSKRBE-VXYSGLEQSA-N	410.558	3.334	30	40	HGEB	biogenic
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1	102524861	GNGMEXJSEWPCJZ-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
Cc1cc(Cl)ccc1NC(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N\N	102939723	QZMHTTAHZVBKRU-ONMWIQTLSA-N	419.268	3.053	30	40	HGEB	
C=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	257268917	MNTZUUJMMHJZAD-QHCPKHFHSA-N	412.493	3.225	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc(OC)c1OCc1ccccc1	408917742	AQXSUMRFVTUDDB-LDADJPATSA-N	422.506	3.259	30	40	HGEB	
CCCN(CCn1cc(B2OC(C)(C)C(C)(C)O2)cn1)C(=O)OCc1ccccc1	601014324	QORKTNBOMMJTQU-UHFFFAOYSA-N	413.327	3.231	30	40	HGEB	
CCOC(=O)CCCN(c1[nH]c(C)c(C)c1C#N)S(=O)(=O)c1ccc(C)cc1	1640332	YQBFDFOVLVXAKL-UHFFFAOYSA-N	403.504	3.350	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c1	5799816	BMCSVYFJOZCOPV-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O	6855353	KMXOCHBBGUIBEI-OAQYLSRUSA-N	406.438	3.409	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1	11914236	KYVRJYCDPRAWTF-UHFFFAOYSA-N	405.892	3.268	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	17720646	RYWFTNOOUZJXNY-OAQYLSRUSA-N	418.449	3.482	30	40	HGEB	biogenic,in-vitro
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634485	RNVSOQHDZRPKRE-KDTXOIQASA-N	416.952	3.140	30	40	HGEB	
C=C(Br)CNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(C)cc1=O	84068201	INBDRLATWMLPAK-UHFFFAOYSA-N	416.197	3.198	30	40	HGEB	
Cc1cc(C)cc(C(=O)N2CCOC[C@]3(CC[C@@H](CNc4ccc(C#N)cn4)O3)C2)c1	306142182	WSCXBFCJZOQIII-URXFXBBRSA-N	420.513	3.072	30	40	HGEB	
CCOC(=O)COc1ccc(Br)cc1/C=N/Nc1ncccc1[N+](=O)[O-]	409099102	QEIANOUNLJQZEU-DJKKODMXSA-N	423.223	3.140	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O	409142604	LYUMZUGJMJULKF-UYRXBGFRSA-N	407.495	3.323	30	40	HGEB	
COC(=O)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3C)c(=O)c2C#N)cc1	409204579	AOTAAEIAEDTDJB-XFXZXTDPSA-N	415.405	3.068	30	40	HGEB	
CCOc1cc(/C=N/n2cnnc2)ccc1OCCOCCOc1ccc(C)cc1	2888139	VMUDSVSWUHNDGA-MFKUBSTISA-N	410.474	3.342	30	40	HGEB	
CCSc1nc2n(n1)[C@@H](c1cc(OC)c(OC)c(OC)c1)C1=C(CCCC1=O)N2	4777002	KTROJOAWRUCVJR-KRWDZBQOSA-N	416.503	3.438	30	40	HGEB	
Cn1c2ccc(Br)cc2c2nnc(N/N=C\c3cc(O)ccc3O)nc21	8926454	MPAOLSRKHWTZMK-UWVJOHFNSA-N	413.235	3.136	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccs1	9271064	NTEZRNYDLOSIKK-GOSISDBHSA-N	424.526	3.153	30	40	HGEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccccc2C)(C(F)(F)F)N=C1c1ccccc1	12463030	OLXDKVMMPMSXRK-HXUWFJFHSA-N	401.388	3.458	30	40	HGEB	
C=CCn1cc(CN2CCC[C@H](c3ncc(Cl)cc3S(C)(=O)=O)C2)c(C)n1	19552286	KYEKDCHGZDTFCH-HNNXBMFYSA-N	408.955	3.209	30	40	HGEB	
CN(C)N1C2=C(C(=O)CC(C)(C)C2)[C@H](c2ccc(F)cc2)c2c1nc(N)c(C#N)c2N	85409524	CVNVPYLOXPJLND-KRWDZBQOSA-N	420.492	3.328	30	40	HGEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCCOC)=C(C)N=C3SCCC(=O)N32)cc1	2487005	GZBGQJKVSXWYIW-LJQANCHMSA-N	416.499	3.091	30	40	HGEB	
COc1cc([C@H]2C[C@@]2(C#N)C(=O)N2CCOCC2)ccc1OCc1ccc(F)cc1	2626636	USHPBDHXNSDZGI-XXBNENTESA-N	410.445	3.269	30	40	HGEB	
C#CCN(CC(F)(F)F)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1	40152697	DODNCKIDAURAHR-UHFFFAOYSA-N	416.446	3.116	30	40	HGEB	
CN1CCN(Cc2ccc(CNC(=O)Nc3cc(C#N)cn3C(C)(C)C)cc2)CC1	58229783	NWLAHSLKFRSNAL-UHFFFAOYSA-N	408.550	3.184	30	40	HGEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(c2nc3ccccc3s2)CC1	70899894	RMQBNPSTYBDODC-UHFFFAOYSA-N	419.510	3.139	30	40	HGEB	
N#Cc1c(CN2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)cn2ccccc12	97527638	ZQSIBDANMWVFTR-UHFFFAOYSA-N	420.947	3.032	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1C	102931268	QUNLFNDFSRECDV-LFVOPCPISA-N	414.527	3.439	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	245228955	JUQRIOPQBWRCAA-BKZAWUFUSA-N	400.953	3.296	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2Br)OCO3)C(C(=O)OC)=C1C	408891665	ARWYCZMXUCEXCK-SDQBBNPISA-N	406.232	3.036	30	40	HGEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1	409408693	ZBQWMVYBKKJLJH-IDPBPBMLSA-N	402.450	3.415	30	40	HGEB	
N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1	5298711	FGMGDHHKYSDSSJ-UHFFFAOYSA-N	409.920	3.313	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)OCc2cc(-c3cccs3)on2)cc1	11982390	ZCJRAIAEQAOFAP-UHFFFAOYSA-N	404.469	3.224	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1	20150090	MYWXXENQVMWZFE-HXUWFJFHSA-N	405.454	3.358	30	40	HGEB	
Cc1ccc(C(=O)NCC(=O)OCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1C	32945180	GETAXTMJUZXROZ-XKZIYDEJSA-N	420.509	3.457	30	40	HGEB	
CCCCCCCCCCN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C	96019493	AMIDEMOPQZIRAE-MRXNPFEDSA-N	402.543	3.331	30	40	HGEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCN(C)C)cc1	102374318	JZRBIIFQWKQGSK-NHFXJNLRSA-N	412.486	3.440	30	40	HGEB	
N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)C3)cc2)CC1	222539999	JQNSZZNSTFGTOB-QGZVFWFLSA-N	409.511	3.281	30	40	HGEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccccc2OC)S(C)(=O)=O)c1	222582752	RVNFJWNIZAYICV-UHFFFAOYSA-N	418.515	3.445	30	40	HGEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(F)c3)CC(=O)N21	2093938	GYSJRTKQSXQMAW-BPDXMKQKSA-N	404.445	3.172	30	40	HGEB	biogenic
CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(O)c1	5261365	HNMHHZNRGDWTBP-XQNSMLJCSA-N	424.553	3.070	30	40	HGEB	
CC(=O)NC12C[C@H]3C[C@@H](C1)CC(C(=O)NCCSCc1ccccc1C#N)(C3)C2	12738580	KNJUSZNOADHHCU-WVKNIADZSA-N	411.571	3.383	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(OC)cc2)cc1	17746933	MDVRRCABXVFVOC-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
Cc1ccc(S(=O)(=O)N2CCC(Nc3ccc([N+](=O)[O-])cc3C#N)CC2)cc1	23175402	VLNCNRYUVLDPIH-UHFFFAOYSA-N	400.460	3.040	30	40	HGEB	
C#CCOc1ccccc1CNC(=O)N[C@@H]1CCN(c2cc(Cl)ccc2OC)C1	72285281	HTKZTZHUMPQJBF-GOSISDBHSA-N	413.905	3.439	30	40	HGEB	
Cc1csc(Sc2ccc(C(=O)OCC(=O)N(C)CCC#N)cc2[N+](=O)[O-])n1	3297285	NLIWUUKOICMBHJ-UHFFFAOYSA-N	420.472	3.040	30	40	HGEB	
C=CCOc1ccccc1C(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1	32618648	QZAYUOCPFBGENE-UHFFFAOYSA-N	410.499	3.321	30	40	HGEB	
COc1cccc(/C(O)=N/S(=O)(=O)c2cc(Br)ccc2C)c1OC	48487543	OYMRMDMFCGNVDA-UHFFFAOYSA-N	414.277	3.468	30	40	HGEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)c2ccc(OC(F)F)cc2)cc1	102787615	FNTKEFNELWQADV-HAVVHWLPSA-N	423.441	3.353	30	40	HGEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	408805206	JNZGHAZLQLBSGN-QGOAFFKASA-N	404.422	3.072	30	40	HGEB	
CCOC(=O)c1ccc(N2C(=O)[C@@](O)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	2396769	KKNKTXBMIQSTCK-LJQANCHMSA-N	411.376	3.147	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	3190544	AYWYQHVEMOSEJA-YCIYHOANSA-N	424.412	3.345	30	40	HGEB	biogenic
COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@H]1c1ccc(OC)cc1	3348854	ZRYDLIVIKOBWHF-KRWDZBQOSA-N	414.845	3.198	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NCC3CCCCC3)nnc12	3599509	KSFFGDQFJJRKFK-UHFFFAOYSA-N	411.531	3.019	30	40	HGEB	
COc1ccc2c(CCN/C(=N\C(=O)C3CC3)Nc3nc(C)cc(C)n3)c[nH]c2c1	5274253	UBHJFAAUNSKODO-UHFFFAOYSA-N	406.490	3.120	30	40	HGEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O	12923709	NEUVPQWXXSYFCV-UHFFFAOYSA-N	401.426	3.301	30	40	HGEB	
Cc1nn(C)c(C)c1-c1ccnc2cc(C(=O)Nc3sc4c(c3C#N)CCC4)nn12	13644443	AUKHSOVUQBRDPH-UHFFFAOYSA-N	417.498	3.421	30	40	HGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)ccc1O	102799072	FLKMWCAMXPPAFF-LFVOPCPISA-N	415.442	3.151	30	40	HGEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1	102864192	POGXSDZOGAXQLH-YDJIHCHBSA-N	420.421	3.314	30	40	HGEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c(OC)c1	104189791	UZCOARYBSKOFJR-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
COc1ccc(/C=N/OCc2nc3c4cnn(-c5ccc(C)cc5)c4ncn3n2)cc1	2347914	VCCWOCPYDNJJAP-OPEKNORGSA-N	413.441	3.331	30	40	HGEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)C1=O	3528354	RUOVCWRYBWLKEV-IGPUNGKJSA-N	409.442	3.107	30	40	HGEB	
O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1cccc2ccccc12	4046706	KZPGQEWGQDVQRE-LBWPQLDNSA-N	408.461	3.451	30	40	HGEB	biogenic
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccn2)cc1	5799459	FMLJWDIMCKVBHR-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
Cc1ccc(NC(=O)CO/N=C/c2cccs2)cc1S(=O)(=O)N1CCCCC1	5938417	SYPXYLHRRJTPDF-DEDYPNTBSA-N	421.544	3.220	30	40	HGEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(-c2cccc(F)c2)c1C	8747237	UUXGDNGXGJUWKQ-UHFFFAOYSA-N	421.461	3.459	30	40	HGEB	
CC1CCN(S(=O)(=O)c2ccc(NCC#Cc3ccccc3)c([N+](=O)[O-])c2)CC1	12516278	UPQBJMRRGWXTIH-UHFFFAOYSA-N	413.499	3.479	30	40	HGEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4ccc(CO)o4)C2)C3)c1	20503500	LAKZAZILQXYYEF-PKOBYXMFSA-N	401.466	3.092	30	40	HGEB	biogenic,in-vitro
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CN(C)Cc1ccc(F)cc1F	25531420	JDZSIFYLZJDYLY-UHFFFAOYSA-N	404.461	3.362	30	40	HGEB	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C=C\SC)[C@@H]1[C@H]2OC(C)=O	33831255	LWHLMCCRIWZBQO-PDSBHGERSA-N	408.516	3.262	30	40	HGEB	biogenic,in-vitro
N#Cc1ccc(N2CCC(C(=O)N3CCC([C@H](O)c4ccccc4)CC3)CC2)nc1	48309058	OGHWWDGQJMNCEH-HSZRJFAPSA-N	404.514	3.142	30	40	HGEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)c2cccc(OCC(F)(F)F)n2)CC1	95399695	DKYWYJWGCLZSHO-KRWDZBQOSA-N	404.392	3.045	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(F)cc(F)c21	101041728	UPCIPQPABUZHBG-UZYVYHOESA-N	408.451	3.312	30	40	HGEB	
C=CCNc1nc([C@@]2(C)C[C@@]3(C[C@H](COCCC(C)C)OC3=O)C(=O)O2)cs1	101054499	ZODBUEYXUFSRTI-JSNMRZPZSA-N	408.520	3.268	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	101304244	FXQSLSACKSBXJG-VFAFWLKOSA-N	414.980	3.373	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312839	JVIFQAMBHULJLL-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O	409279980	IYDLMYNCOKFKOZ-UHFFFAOYSA-N	401.264	3.121	30	40	HGEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCCCC4)cs3)n2)C1	585293709	KQXPYZCPZHASOV-OAHLLOKOSA-N	411.535	3.006	30	40	HGEB	
CCOC(=O)/C(=N/Nc1ccc(OC)cc1)Sc1nnnn1-c1ccc(C)cc1	1250629	VGRXNIKCDWDMMM-FXBPSFAMSA-N	412.475	3.060	30	40	HGEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(Cl)c2C)n(C)c1=O	4249483	LKGYNPXLXCTCGE-ZDUSSCGKSA-N	413.909	3.222	30	40	HGEB	
CC(C)C[C@H](C(=O)[C@H](C#N)c1nc2ccccc2n1C)N1C(=O)c2ccccc2C1=O	4865232	STGILXJDVWHAOU-FXAWDEMLSA-N	414.465	3.460	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2ccccc2F)[C@@H]2CCS(=O)(=O)C2)cc1	6811062	BSQWJIHQMAAPGF-GOSISDBHSA-N	403.475	3.220	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)s1)C1CC1	12803786	CWHSKNDGUSTANT-LBPRGKRZSA-N	407.565	3.267	30	40	HGEB	
C=CCn1cc(C(=O)NCc2cccc(OC)c2)c2nn(-c3ccccc3)c(=O)c-2c1	16960357	GPXLUNWQRIODKL-UHFFFAOYSA-N	414.465	3.263	30	40	HGEB	
C(#CCN1CCN(CC#CCOCc2ccccc2)CC1)COCc1ccccc1	19367103	GIDFECMLXNMILF-UHFFFAOYSA-N	402.538	3.044	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	32634484	RNVSOQHDZRPKRE-GJSVEYNCSA-N	416.952	3.140	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1	97968458	PMZVSYXBDUJEDY-SFEXGQDGSA-N	420.943	3.184	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1	102507211	MRRYMIIIVVBQDJ-YDJIHCHBSA-N	402.454	3.099	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	102804955	DVOBLRIXOUQFDM-YDJIHCHBSA-N	411.454	3.162	30	40	HGEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(Cl)cc1	408965569	VYILLGCSQJEJAH-FIMHLPJISA-N	401.875	3.438	30	40	HGEB	
CCCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(N)OC2=C1C(=O)CCC2	4655599	NWAZDHWEUUPUQC-IBGZPJMESA-N	415.486	3.346	30	40	HGEB	
N#CCCN(CCCN1CCOCC1)C(=S)Nc1cccc(C(F)(F)F)c1	6511556	PGGKZPUOBPAFOM-UHFFFAOYSA-N	400.470	3.340	30	40	HGEB	
COc1cc(/C=C/c2nc(C#N)c(NCCCn3ccnc3)o2)cc(OC)c1OC	8469935	MBRDFJPTSLUPIK-AATRIKPKSA-N	409.446	3.441	30	40	HGEB	
N#Cc1ccc(-c2ccc(CN3CCc4c(nc(N5CCCCC5)[nH]c4=O)C3)o2)cc1	13566340	GXOQELLSYBDQMX-UHFFFAOYSA-N	415.497	3.450	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634238	DJROYGISQSTVEW-IUTYPILCSA-N	400.953	3.440	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1C	102694723	FXCNXNQTRIQRNL-GHNGSUTGSA-N	400.500	3.048	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCN(c3ccc(OC)cc3)S2(=O)=O)cc1	225950100	NSWBJFDAVFKRSB-OAQYLSRUSA-N	416.499	3.197	30	40	HGEB	
Cn1cccc1C(=O)NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N	2631498	CEHXKRFGTWJVPW-UHFFFAOYSA-N	419.462	3.161	30	40	HGEB	aggregator
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccncc1	4292293	GAJUTIVDBCBMGA-INIZCTEOSA-N	412.515	3.474	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)o1	5595836	LPNDFGAAYNPOJH-YDJIHCHBSA-N	412.486	3.359	30	40	HGEB	
Cc1ccccc1C(=O)/N=c1\c(C#N)cc2c(=O)n3cccc(C)c3nc2n1C(C)C	18060866	JYUDTLCQWZDXKS-SZXQPVLSSA-N	411.465	3.460	30	40	HGEB	
COCCNC(=S)N/N=C/c1c(C)nn(-c2cccc(C(F)(F)F)c2)c1Cl	23741416	XVQXTDKIIHCZFA-LSFURLLWSA-N	419.860	3.297	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccc3c(c2)OCO3)nc2ccccc2c1=O	3515892	AJOPJJUNBVXZRY-AWEZNQCLSA-N	423.494	3.108	30	40	HGEB	
CN(CC(=O)Nc1ccc(Cl)cc1)CC(=O)Nc1sc2c(c1C#N)CCC2	3586461	LGMGMJAXKQNCOB-UHFFFAOYSA-N	402.907	3.271	30	40	HGEB	
N#CCCN(C(=O)COC(=O)CCc1nc(-c2ccccc2)no1)c1ccccc1F	22988585	YVIVGILDLURZAY-UHFFFAOYSA-N	422.416	3.298	30	40	HGEB	
COc1ccc([C@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1	35672602	BTXPVFJBSUAPAA-FQEVSTJZSA-N	405.458	3.102	30	40	HGEB	
C[C@H]1C[C@@H](N(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)CC(C)(C)C1	40070980	WUHATBATFJNQSJ-QFBILLFUSA-N	417.575	3.385	30	40	HGEB	
CCOCOC[C@@H](C[C@H](C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1	98092221	HDWWQELUBWGQGA-FUHWJXTLSA-N	416.474	3.120	30	40	HGEB	in-vitro
O=C1C(=O)N(CCCO)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1	102799607	GTPAYQIBOBTOON-GROYHEBESA-N	416.271	3.253	30	40	HGEB	
CO[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)C(=O)COC(C)=O	118924608	ZMUYLMWCKGEYRU-XTTYZJPESA-N	418.530	3.007	30	40	HGEB	
CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1	225771364	QKTIKYMKDKHARM-UHFFFAOYSA-N	409.398	3.079	30	40	HGEB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc3c(c2)OCO3)S1	4551545	LQQJRUQOCCPFFG-UNEBPCJRSA-N	413.455	3.014	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCOC)cc1OC	8914720	GIRMVAOQOWDHFH-IBGZPJMESA-N	415.442	3.220	30	40	HGEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1	9403282	CWXSMSBNFLWCOM-UHFFFAOYSA-N	419.890	3.014	30	40	HGEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(=O)c3ccccc3o2)cc1	9442855	XCKGLYYXDBTCQU-UHFFFAOYSA-N	420.421	3.295	30	40	HGEB	
N#Cc1cccnc1Oc1ccc(NC(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	12540789	BIHVGJSTMPDGAV-UHFFFAOYSA-N	409.427	3.037	30	40	HGEB	
O=C1C[C@H](c2ccc(F)cc2)[C@@H](n2cncn2)C(O)=C1[C@@H]1NCCc2ccccc21	13571596	FXLNDTHFEDSOJP-STZQEDGTSA-N	404.445	3.414	30	40	HGEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc([N+](=O)[O-])c1O	20154634	NXYZVWAPGPEXGW-RYUDHWBXSA-N	414.439	3.375	30	40	HGEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(OCC)cc3s2)c1	28838190	MUJLJGSISJEXFM-UHFFFAOYSA-N	417.512	3.412	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cnn(CC)c1	36631364	CWOSMTSFGZZIMA-UHFFFAOYSA-N	412.519	3.477	30	40	HGEB	
O=C(C1=C(O)c2ccccc2S(=O)(=O)N1CCN1CCCCC1)c1ccccc1	101459222	NFFNGLADJZSKIO-UHFFFAOYSA-N	412.511	3.286	30	40	HGEB	
CC(=O)Nc1ccc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1	144364666	QQDMFXPLWNVBOG-YDZHTSKRSA-N	410.499	3.451	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(F)cc1	218672697	NRZOWCCHSARESM-BBTUJRGHSA-N	419.474	3.228	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(C)o1	5488684	XEONTLQESITASS-WOOAAIBNSA-N	400.450	3.491	30	40	HGEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c1	11075753	GGXPQRVUKPPVGW-UHFFFAOYSA-N	419.506	3.009	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(OC)c2)cc1	13127798	QBJZPVCWQZHEKU-FPOVZHCZSA-N	423.465	3.461	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1F	13719546	INXSVOYJDJBNOC-KRWDZBQOSA-N	404.463	3.036	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCOCC3)nc(N)c1[C@@H]2c1ccccc1	20635614	NVLRMYHEPCOUBQ-QGZVFWFLSA-N	405.502	3.096	30	40	HGEB	
C#CCn1cc(CN2CCc3nc(N4CCC(C)CC4)[nH]c(=O)c3C2)c2ccccc21	72389569	RSMVMGVPVOMMMQ-UHFFFAOYSA-N	415.541	3.152	30	40	HGEB	
COc1ccccc1NC(=O)COc1c(Br)cc(/C=N\O)cc1OC	105883833	JSKGDPGENWZGRA-OCKHKDLRSA-N	409.236	3.292	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(C)cc2)C1=O	409132357	XLOIGFAAMLVDCA-QGOAFFKASA-N	421.453	3.100	30	40	HGEB	
CCOC(=O)[C@H](C)n1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409355859	DYOLYYRFWBANNG-AWEZNQCLSA-N	404.426	3.063	30	40	HGEB	
CCN(CC)c1ccc(/N=C(\C#N)C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1	4235706	LEWWYXBMZKDFDE-IVSOZVEDSA-N	402.454	3.383	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCCO2	9459947	DWMWNXRRBDHLFQ-FQEVSTJZSA-N	421.497	3.321	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(OC)c2)c1	20133158	REZZCYOURUGSLE-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
N#CCc1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)NCc3ccco3)cc2)cc1	22699005	JWNWLELVXYJTCA-KPKJPENVSA-N	421.478	3.476	30	40	HGEB	
C=CCn1c(SCc2cc(-c3ccccc3)on2)nnc1[C@@H]1CCS(=O)(=O)C1	24712388	MNYNBDSAIRABOT-OAHLLOKOSA-N	416.528	3.314	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2cc(I)ccc2O)SC1=S	33321329	CUNMPQGVXLRUBW-YRNVUSSQSA-N	403.266	3.384	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCO)cc1	102528502	CHVSFRGQBDRRDQ-HVESIFNPSA-N	416.271	3.172	30	40	HGEB	
C#CCOc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409408034	OPXASYDSBOZXLF-HTUUBCJYSA-N	413.477	3.247	30	40	HGEB	
COc1cccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(F)cc3)S2)c1	4871936	CRFYJZGTKZXSDO-FQIOEHTJSA-N	414.462	3.175	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	5321903	LSVJOVRKUPKVMV-MYLWSRITSA-N	422.572	3.267	30	40	HGEB	
Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1	12418890	OQFDWVPTPGSULO-UHFFFAOYSA-N	406.442	3.395	30	40	HGEB	
COCc1nnc(/N=C(\O)CN2CCC[C@@H](c3nc4ccccc4n3C)C2)s1	19716059	HRNQFEHQTMWLCB-CYBMUJFWSA-N	400.508	3.039	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1	20229583	DMCNJSXFFJEQLL-NRFANRHFSA-N	421.497	3.176	30	40	HGEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN(C)C)[C@@H]1c1cccc(Cl)c1	102739726	UFKMYJYZEQXZAO-SELCWUDQSA-N	416.909	3.053	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(OC)cc1	224483693	FESVKAFYXFOWJA-UHFFFAOYSA-N	414.527	3.308	30	40	HGEB	
C=CCN1Cc2sc(C(=O)NC[C@@H](C)CC)nc2-c2ccccc2S1(=O)=O	306127800	GIBJAZNZRCLWPF-ZDUSSCGKSA-N	405.545	3.276	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)o2)c([N+](=O)[O-])c1	408890273	QRLWRTHRPALKCT-UDWIEESQSA-N	415.427	3.484	30	40	HGEB	
O=C(Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21)NC[C@@H]1CCCO1	409136799	VPAAXCYBAOUOJZ-KRWDZBQOSA-N	414.461	3.399	30	40	HGEB	
CC(=O)c1ccc(-n2nnnc2SCC(=O)Nc2sc(C)c(C)c2C#N)cc1	4231622	IMBRLRMSQNZIOK-UHFFFAOYSA-N	412.500	3.146	30	40	HGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccccc2OC)c2cc(Br)ccc21	4554840	UUOSRMOIEPWKLT-FQEVSTJZSA-N	416.271	3.451	30	40	HGEB	
COC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O	4694744	IWWCSLXLVWDZPW-VCHYOVAHSA-N	408.435	3.347	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)C1CC1	5269086	RVIPPBSZYFCKID-WWTZIWLLSA-N	405.328	3.005	30	40	HGEB	
CC(C)CN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)OCc1cccc(C#N)c1	7995949	MSSFZNOCNADZKG-XMMPIXPASA-N	417.465	3.237	30	40	HGEB	
COc1cc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Cl)cc2)cc(OC)c1OC	16741646	DFBCDTXPBJQOPD-INIZCTEOSA-N	403.818	3.232	30	40	HGEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccccc2-c2ccccc2)C1=O	19593193	ZPJCKDQCRSXIMC-JOCHJYFZSA-N	406.526	3.406	30	40	HGEB	
COc1ccccc1C(=O)N[C@@H](C(=O)OCc1cn2ccccc2c1C#N)C(C)C	32895993	CBJOWTFOUXUSEQ-OAQYLSRUSA-N	405.454	3.317	30	40	HGEB	
CN(CC(=O)Nc1ccc(-c2ccccc2)cc1)S(=O)(=O)c1cccc(C#N)c1	32936854	LONLSBFSOLJRMR-UHFFFAOYSA-N	405.479	3.484	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)[C@H](C)CC)S[C@@H]2CS(=O)(=O)C[C@@H]21	226814977	FEWZRKZTZGBVPO-QUKRIDTMSA-N	408.589	3.459	30	40	HGEB	
Cc1cccc(-n2nc(C(=O)O)c(/C=C/c3ccccc3[N+](=O)[O-])c(C#N)c2=O)c1	409193548	GGLASZSLOVRXQE-MDZDMXLPSA-N	402.366	3.189	30	40	HGEB	
N#Cc1ccc(COC(=O)[C@H](Cc2ccccc2)N/C=C/C(=O)C(F)(F)F)cc1	6584324	JLZPLRJSNJAWRR-ZGKFYVQTSA-N	402.372	3.447	30	40	HGEB	
CC(C)Cc1nc(N2CCN(CC(=O)Nc3ccccc3)CC2)c(C#N)c2c1CCC2	6764354	RUKXYGAWRGKDKS-UHFFFAOYSA-N	417.557	3.401	30	40	HGEB	
CN(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	7988890	ZVAHJGJCUQNOGL-UHFFFAOYSA-N	414.531	3.256	30	40	HGEB	
N#CCSc1ccccc1NC(=O)CNc1cccc(-c2nnnn2C2CC2)c1	12522120	VSSWDLZPSZMPST-UHFFFAOYSA-N	405.487	3.341	30	40	HGEB	
CCOC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccccc2)n2nnnc2N1	15105895	BWWVGXREMPHPII-QGZVFWFLSA-N	409.833	3.042	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@H](C)c1ccco1	32777123	VIMHFJLTATXKCK-MRXNPFEDSA-N	403.552	3.055	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1	33936357	ZDIZSMYTGOUCSP-ONUMYQOESA-N	401.434	3.002	30	40	HGEB	
CN(CC1CCN(C(=O)Nc2ccccc2)CC1)S(=O)(=O)c1ccc(C#N)cc1	95465293	MUUQESMZJAXACD-UHFFFAOYSA-N	412.515	3.123	30	40	HGEB	
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(-c2cccc([N+](=O)[O-])c2)o1	169305510	YTLXKLVBJVXWPN-NSVWVECRSA-N	403.394	3.242	30	40	HGEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cccc1OC	408533834	QXBPXRPJNMHAGM-YBEGLDIGSA-N	405.472	3.496	30	40	HGEB	
CC(=O)[C@@]12O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](O)C[C@@]12C	1569999057	AMDXTCIYPMLUKS-YVFDZHEOSA-N	423.347	3.343	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H](C)O)ccc1O	5408877	SLWXVEDETFULDT-VOJFVSQTSA-N	417.845	3.013	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccnc1	19972617	RCGWEADQONGRIM-OAQYLSRUSA-N	423.513	3.319	30	40	HGEB	
CCOC(=O)c1sc(/N=C(\O)CN2CCN(Cc3cccc(F)c3)CC2)nc1C	23252650	HKABJQQNHIZLET-UHFFFAOYSA-N	420.510	3.173	30	40	HGEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21	32100254	NHILRPWJQMIDGY-DEOSSOPVSA-N	412.449	3.447	30	40	HGEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)ccc1O	102488996	OEPUCPHSFPIMBQ-MRJHHRETSA-N	416.433	3.418	30	40	HGEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225084530	AQBZUENTWWHIOA-UHFFFAOYSA-N	404.444	3.380	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)NC2=S)cc1	408764468	ITSVSJMRDDOBPI-HHGUGQKFSA-N	416.846	3.323	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccc(C)cc1	409066503	OWYJXTCAMSZVAV-UHFFFAOYSA-N	422.506	3.225	30	40	HGEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3cccc(OC)c3)c(C#N)c2=O)cc1	409206892	MYSPNQAZXAHMSF-GHXNOFRVSA-N	417.421	3.380	30	40	HGEB	
N#CCC(=O)Nc1ccc(C(=O)Nc2ccc(I)cc2)cc1	2662226	NRIPVJQNPBGDFR-UHFFFAOYSA-N	405.195	3.396	30	40	HGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3cccs3)S2)cc1	4880731	RBVSBAAZEJQURT-LTNVFZTJSA-N	416.528	3.487	30	40	HGEB	
CCc1ccccc1N1C[C@@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5037561	MOMDVBYWCJFNFE-YJBOKZPZSA-N	405.454	3.044	30	40	HGEB	
COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC	5245438	PHNLTTCCAQQLNK-YEJXKQKISA-N	418.453	3.417	30	40	HGEB	
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)COc1ccc(C#N)cc1	6335235	KYWRGEHWGQCQHE-UHFFFAOYSA-N	416.275	3.105	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1OC	6719740	BCIYTTAEJOHCTK-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCOC)cc1OC	9007880	CMAGXEFADNTPEL-LJQANCHMSA-N	415.442	3.302	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1	12468629	WAQLEYUQXCWXSU-FQEVSTJZSA-N	401.422	3.264	30	40	HGEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cccc(C)c2)CC1=O	16903581	TUNNGAUCFZHTNT-MOPGFXCFSA-N	405.498	3.287	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C2\S/C(=C\N(C)C)C(=O)N2C2CCCCC2)cc1	18043161	JTFCJQONNQEZQE-CJGMICOPSA-N	407.561	3.351	30	40	HGEB	
CCOC(=O)CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2	20814131	VUBXMLGLIYYTLG-UHFFFAOYSA-N	409.511	3.223	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@@H]3O[C@]132	100772413	IPIRHHXNAVRGBD-WKQAXJRZSA-N	416.606	3.462	30	40	HGEB	biogenic
Cc1cc(C)cc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309301	KZBKHOZEDHEZNV-JDGZLABWSA-N	400.525	3.219	30	40	HGEB	
C=CCSc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1	219810352	ZLDASNHJSWCQIT-UHFFFAOYSA-N	402.541	3.111	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)s1	224513337	DXGCLVTYBAXZMK-UHFFFAOYSA-N	424.573	3.307	30	40	HGEB	
COCCN1CC[C@@]2(c3ccccc3)CCN(Cc3ccc(C#N)cc3)[C@H]2CC1=O	306129369	IBLWBHIVRGRPGP-ZCYQVOJMSA-N	403.526	3.339	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(C)C)c(Br)c2)C1=O	408600708	FFOSBXPNOKSKEO-JYRVWZFOSA-N	407.264	3.132	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(OC)cc2)cc1	9068648	PMQWOXADWIRAGO-PZJWPPBQSA-N	423.465	3.461	30	40	HGEB	
N#Cc1ccccc1NC(=O)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)s1	10811747	HBVRJRIYRSXNIV-AWEZNQCLSA-N	409.920	3.455	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1	12418388	UEQWISUGYIMDMD-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccc(C)o2)cc1OC	18200731	JTWMOTAASSJYKN-RBZFPXEDSA-N	421.457	3.195	30	40	HGEB	
C[C@H]1Cc2cc(-c3csc(N/N=C/c4ccccn4)n3)ccc2N1S(C)(=O)=O	58010434	ANAIQRTUVAKOKU-PUFAJPFRSA-N	413.528	3.362	30	40	HGEB	
Cc1cccc(C(=O)N2CCCN(S(=O)(=O)c3cc(Cl)ccc3C#N)CC2)c1	58754676	SMBJYXOHABTDAE-UHFFFAOYSA-N	417.918	3.057	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1	102529479	PEXSPTYSZQFXFI-GHNGSUTGSA-N	401.846	3.417	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1	102799547	IAVZGHGDOCTSOX-IXCJUEIHSA-N	411.429	3.435	30	40	HGEB	
CC(C)(C)OC(=O)NCc1cc(B2OC(C)(C)C(C)(C)O2)cnc1OC(F)F	1504245177	WRALWKGCTIVSIS-UHFFFAOYSA-N	400.231	3.007	30	40	HGEB	
COc1ccc(C)cc1-n1c(SCC(=O)N(C)CCC#N)nc2ccccc2c1=O	2618528	ALPGFFUAVGVHLD-UHFFFAOYSA-N	422.510	3.167	30	40	HGEB	
O=C(Oc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1	3574361	PVANCCHIJTWRLF-YDZHTSKRSA-N	415.361	3.444	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1	5302222	WTKVTUYNIDCHIC-DYESRHJHSA-N	400.438	3.480	30	40	HGEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc1	5373448	BNMHJXNSXRFKNE-NDENLUEZSA-N	409.419	3.474	30	40	HGEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccc(N2CCOCC2)cc1	8161416	DAONGAJZXWLRQD-UHFFFAOYSA-N	410.543	3.016	30	40	HGEB	
COc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	17920619	GMYJLISUPBAUCB-HTXRYDERSA-N	422.572	3.267	30	40	HGEB	
C[C@@H]1CC[C@H]2[C@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@]23[C@H]1CC[C@@]1(C)O[C@H]13	20412061	VLXSIFXMPPOTIR-CIXKVLOMSA-N	424.585	3.330	30	40	HGEB	biogenic
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccc(C)cc2)C=C1C	30881376	DJJLXHXEJOMSEK-ONTIZHBOSA-N	416.587	3.267	30	40	HGEB	biogenic,in-vitro
COc1cc(/C=N\Nc2nnc(-c3ccccc3)c(O)n2)cc(Br)c1O	31843527	RMFUGFXURFTUKW-OCKHKDLRSA-N	416.235	3.167	30	40	HGEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1[N+](=O)[O-]	408740157	DQWBVBAOTRAYHT-IEEVUCOHSA-N	416.846	3.323	30	40	HGEB	
O=C(O)c1cccc(COc2ccccc2C=Nn2c(O)nc3ccccc3c2=O)c1	409347851	RDFUEZCVIXSTKA-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
C=CCCOCCNC(=O)N1CCOC[C@@H]1c1c(C)nn(-c2ccccc2F)c1C	508253528	SITMEXBZYSNDSO-HXUWFJFHSA-N	416.497	3.304	30	40	HGEB	
C=C1[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)[C@@H]1C(=O)Nc1cc([N+](=O)[O-])ccc1C	3205520	NRMLPJXDEJBKJE-QZTJIDSGSA-N	410.386	3.499	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3cc4c(cc3OCC)C[C@@H](C)O4)cc2C1=O	8271977	JUHNCKWKHCCAPW-CQSZACIVSA-N	420.465	3.121	30	40	HGEB	
Cc1ccc(C)c(OCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1	33040506	XWABXTOENPIXPN-UHFFFAOYSA-N	403.486	3.071	30	40	HGEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br	105501541	UMJFSJUSQJHSOA-SDZYNDAASA-N	402.292	3.046	30	40	HGEB	
Cc1ccc(N2C(=O)[C@H](/C=N\Nc3ccc4ccccc4n3)C(=O)NC2=S)cc1	408755595	QYJNQBYTMUOQNN-YSUUHWHMSA-N	403.467	3.005	30	40	HGEB	
O=C(COc1ccc(/C=N\c2ccccc2Br)cc1)N1CCOCC1	409229421	OUGBKXRWFORQGZ-BKUYFWCQSA-N	403.276	3.437	30	40	HGEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OC(C)C	409364906	NWKJZBYDONJGFY-UHFFFAOYSA-N	412.402	3.078	30	40	HGEB	
C=CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)c(OC)c1	879547	HWGIRMXXFILYII-LBPRGKRZSA-N	400.500	3.479	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1	2702487	DSPHVRMBSCHYKZ-ZBFHGGJFSA-N	401.444	3.363	30	40	HGEB	
C[C@@H](C#N)OC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	3358220	VMNHOHOWJJQQDH-LBPRGKRZSA-N	404.451	3.082	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccncc1	6498913	URTOGTLCYVIIDU-HXUWFJFHSA-N	410.470	3.484	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OC)cc2)cc1	9068682	PMQWOXADWIRAGO-CTNGQTDRSA-N	423.465	3.461	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1	13003331	LQDQTJMAAMOUHT-HXUWFJFHSA-N	410.470	3.402	30	40	HGEB	
CCOc1ccc(-n2c(SC/C(O)=N/c3ncn[nH]3)nc3ccccc3c2=O)cc1	33175333	PPHVJKOHUJETIN-UHFFFAOYSA-N	422.470	3.283	30	40	HGEB	
C=CCOC(=O)c1cc(C(=O)OCC=C)c(C(=O)OCC=C)cc1C(=O)OCC=C	39363502	HEKQWIORQJRILW-UHFFFAOYSA-N	414.410	3.058	30	40	HGEB	
N#Cc1cccnc1N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1	70922545	HCEBLHJLGDRAQI-UHFFFAOYSA-N	424.448	3.167	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313812	UWEITVPQZIGGIL-FXSDRVPOSA-N	404.916	3.127	30	40	HGEB	
CCOC(=O)[C@H]1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)C[C@@H]1c1cccs1	4148402	UTIKDUCGNWIQFV-VQIMIIECSA-N	419.524	3.439	30	40	HGEB	
CCCCCCCCCCCCn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	8434942	WNOYSUHSGUKNGT-UHFFFAOYSA-N	419.570	3.181	30	40	HGEB	biogenic
Cc1nc(C2CC2)nc(SCC(=O)N2c3ccccc3NC(=O)C[C@@H]2C)c1C#N	12999199	XINWUFSUHNFQHZ-LBPRGKRZSA-N	407.499	3.390	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccn1	13719367	LJYDVBYPBDFQEN-FQEVSTJZSA-N	404.470	3.093	30	40	HGEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCCN(C)C)[C@H]1c1ccco1	17124707	ZVGNCGNVNCCMFW-IBGZPJMESA-N	422.485	3.074	30	40	HGEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(F)cc2F)c2ccccc21	32072524	CTMXZMJXTLEEID-QFIPXVFZSA-N	404.376	3.408	30	40	HGEB	
CN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(C(=O)O)cc1	83316693	YHLQZKSNMAJOBJ-KBCROIKQSA-N	412.423	3.082	30	40	HGEB	
C=C(C)C[C@H]1N(c2ccc(Br)cc2)C(=O)[C@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]21O3	100190906	KNHAGVYCOPWNHY-FDQIELQPSA-N	404.260	3.155	30	40	HGEB	
CC(=O)C(C(C)=O)C1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O	100999444	DRSPXHFTECAQIS-ATJXCDBQSA-N	409.463	3.090	30	40	HGEB	
OC(COCC(F)(F)[C@@H](F)C(F)(F)F)COCC(F)(F)[C@@H](F)C(F)(F)F	103537906	HKVRWQOQTIAOFF-RNFRBKRXSA-N	420.190	3.452	30	40	HGEB	
C/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Br)c2)C(=O)N1C	408930587	ZDEZUJWJIGXQJP-YMZCBZSWSA-N	419.684	3.098	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	4312121	AFUSVKDKDPOJSA-HVESIFNPSA-N	403.793	3.376	30	40	HGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	6812700	OHYABIVNLUXYCM-LFVOPCPISA-N	412.511	3.296	30	40	HGEB	
CC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1	9712833	YJAFBKMVGFIYAO-UHFFFAOYSA-N	421.438	3.401	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(OC)cc1	20502113	HJOYYNBTIPKYTC-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
N#CC1(C#N)[C@H](c2ccc(Br)cc2)[C@@H](C(N)=O)N2C=Cc3ccccc3[C@H]21	20591996	UUQAVRCMDBGQNW-QYZOEREBSA-N	419.282	3.461	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Cl)cc2)s1	27698819	LQJZFKNUMWOHMG-OAHLLOKOSA-N	406.891	3.374	30	40	HGEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCC4)o3)cc2)C1	36627845	NNQZGIAWIVSDTD-OAHLLOKOSA-N	400.504	3.234	30	40	HGEB	
N#Cc1[nH]c(=O)n(-c2ccc(OC(F)(F)F)cc2)c(=N)c1/N=C\c1ccc(F)cc1	100938043	VUYYJYJLQKPYKP-MFIWKUNKSA-N	417.322	3.305	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300575	RBHYFNVYFYPUCN-SCQYRGFBSA-N	418.515	3.060	30	40	HGEB	
COC(=O)C1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2cccc(OC)c2)NC(=O)N1	101427651	OTUGLGRWEFMTJD-INIZCTEOSA-N	400.818	3.013	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1OC	102865686	CTFDHMNFBAHRSC-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc([N+](=O)[O-])c1	408742433	QXZJZKFSXGFGAU-FRSZACSASA-N	402.819	3.015	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408929086	GWAWSKJFEYGHNJ-QECFJDBTSA-N	412.895	3.213	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc2c(c1)OCO2	409402441	FGCHDAGMBAJSKB-WWLNLUSPSA-N	416.433	3.135	30	40	HGEB	
COC(=O)COc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409404944	RQEKEEQRNSMZOR-UHFFFAOYSA-N	413.433	3.498	30	40	HGEB	
NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2	808285	IDVQABLEQPCYJV-UHFFFAOYSA-N	401.846	3.332	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(C)cc4)c(-c4ccccc4)cn23)n(C)c1=O	4304046	BDUDYFQFXPPNFM-UHFFFAOYSA-N	411.465	3.300	30	40	HGEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1O	4756422	OWMGJQUDPRKFAQ-PXLXIMEGSA-N	411.510	3.012	30	40	HGEB	
CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)O)nnc3c2CO1	5244039	LDSCSSXCDROUKR-UHFFFAOYSA-N	409.471	3.373	30	40	HGEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	5488899	JWTGLJJBHMLMQM-GNGBDFNJSA-N	402.497	3.100	30	40	HGEB	
CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccccc1C(N)=O	12403895	GAEFKNPZGCVMID-BWAHOGKJSA-N	418.482	3.408	30	40	HGEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2cc(F)ccc2F)C1=O	13030018	PTJNAAJWEGQLLN-HXUWFJFHSA-N	419.453	3.008	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN(C)S(=O)(=O)c3ccc(F)cc3)c2C#N)C1	14182971	NYGFOWAEMZDXST-GFCCVEGCSA-N	421.519	3.143	30	40	HGEB	
COc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCCCCC1	15644402	BJZKAAOHBDCBBB-UHFFFAOYSA-N	413.499	3.384	30	40	HGEB	
CC(C)(C)C(=O)/N=c1\c(C#N)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1	17721596	ZZIVVHWZXYRKEY-NHFJDJAPSA-N	411.465	3.043	30	40	HGEB	
O=C1CCCC2=C1[C@H](c1cccc(OCc3ccccc3)c1)c1c([nH]c(=O)[nH]c1=O)N2	18199473	VDHLGTGMRULUID-IBGZPJMESA-N	415.449	3.207	30	40	HGEB	
CC1=CN2C3=C(C(=O)c4ccccc4C3=O)N(S(=O)(=O)c3ccc(C)cc3)[C@H]2C=C1	96343667	XOEDTYIFYRLVAC-IBGZPJMESA-N	418.474	3.392	30	40	HGEB	
COc1ccc2ccc(OC)c(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2c1	15009460	VWHJBZGIZIJXKA-MSXFZWOLSA-N	411.437	3.069	30	40	HGEB	
Cc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)s1	18200534	VMCHJKZNIPMDTD-MGPLVRAMSA-N	411.508	3.453	30	40	HGEB	
COc1cc(/C=N\Nc2cccc(C(=O)O)c2)c(Br)cc1OCC(=O)O	36624484	ZGYZQGBUFWEHRN-UWVJOHFNSA-N	423.219	3.065	30	40	HGEB	
COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(N(C)C)cc2)c(C#N)c1=O	409195110	PFVAJNRISYFLTM-RAXLEYEMSA-N	416.437	3.047	30	40	HGEB	
COCc1ccc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	585294468	RSLXYTKJBVHOTG-OAQYLSRUSA-N	404.474	3.953	30	40	HGEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1	1085643	ZEENBDQWIZPFAU-KEBDBYFISA-N	410.459	3.169	30	40	HGEB	
CC1=C/C(=N/OC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O	5416240	GXDMVUXXQWPASS-VEUILBBCSA-N	411.370	3.373	30	40	HGEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nnnn32)c(OC)c1	9660422	LIWFLFZRSJIBHD-SZNDQCEHSA-N	403.442	3.106	30	40	HGEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F	13728458	KYSOFQCWIUNONW-LJQANCHMSA-N	423.448	3.031	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1ccco1	20309239	AWODWEVRYCHZFM-QGZVFWFLSA-N	404.850	3.169	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)s1	96319215	RAFJMVQCHXOVGN-KRWDZBQOSA-N	423.498	3.020	30	40	HGEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)NC4CC4)cc3)cc2)CC1	222898362	JWQAJZUYYNGLRL-UHFFFAOYSA-N	409.511	3.254	30	40	HGEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1Cl	408592461	KPMKJTCHVIRNSO-MRXNPFEDSA-N	413.326	3.185	30	40	HGEB	
O=C(O)c1ccc(COc2cccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2)cc1	409403920	JMGQFOFXSBSADS-JYAXBFRTSA-N	416.433	3.105	30	40	HGEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(N(C)C)cc2)c2nc3ccccc3nc12	2193860	WASYEKUBTCDZNC-VULFUBBASA-N	413.485	3.031	30	40	HGEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1	7361416	WVMJHWHARBKCOP-UHFFFAOYSA-N	416.499	3.297	30	40	HGEB	
COc1ccc(/N=C2\NC(=O)C[C@H](C(=O)Nc3ccc([N+](=O)[O-])cc3C)S2)cc1	9014214	JYOGNLZIACJDMQ-MRXNPFEDSA-N	414.443	3.160	30	40	HGEB	
Cc1ccc(NC(=O)CO/N=C(\N)c2ccc(NC(=O)C3CC3)cc2)cc1Cl	9549385	NUXOFGIWGZMIHJ-UHFFFAOYSA-N	400.866	3.273	30	40	HGEB	
COC(=O)c1ccc(N2CSc3nc(-c4ccccc4)c(C#N)c(=O)n3C2)cc1	13733126	QYPKWNSAQPSFNO-UHFFFAOYSA-N	404.451	3.096	30	40	HGEB	
COc1ccccc1/N=C1\SCCCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	24767093	SXOQEKDTXVROOM-UKYXWTPTSA-N	405.545	3.102	30	40	HGEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	101314381	ZUGKMSCLLJQKQB-WBWGMUNBSA-N	407.344	3.395	30	40	HGEB	
C=C(C)COc1cccc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)c1	219785334	AUJHEQHONXNNBW-UHFFFAOYSA-N	400.500	3.095	30	40	HGEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccccc2Br)C1=O	408534065	LBDZSLDXZUQHGM-LLVKDONJSA-N	416.231	3.059	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	409051016	GUAPJJSDUYTGAX-VBKFSLOCSA-N	424.434	3.456	30	40	HGEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)cc1	718956	DMLPLUWWSCGHSP-NRFANRHFSA-N	424.472	3.045	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C(=C/c2ccccc2)n2nnnc2C)c1C	5210634	ONFRPZXNNDNZSD-MOSHPQCFSA-N	405.458	3.010	30	40	HGEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	5490712	YAJRKBWQTXINPW-MOBKVPTQSA-N	420.509	3.139	30	40	HGEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(F)c1	13423902	NLIYBXDOWDRGDX-RHNCAKJLSA-N	401.419	3.114	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccn1	20228849	FXNNKXXUBFYPNW-FQEVSTJZSA-N	409.486	3.010	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)ccc1O	100297631	NWHLOWYQLORDAA-YDJIHCHBSA-N	402.406	3.422	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1	408760374	XOMOWQNKHCBBLX-LXJANLPBSA-N	402.406	3.032	30	40	HGEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C1=O	409138156	ZEYWZSVNZFABHR-MHWRWJLKSA-N	409.398	3.261	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCCC1)c1ccccc1F	4965243	LIQIJMIYZSQBRO-SFHVURJKSA-N	402.495	3.496	30	40	HGEB	
CCN1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O	9659763	GORNQSBZZYDJBC-YBEGLDIGSA-N	422.510	3.388	30	40	HGEB	
CCCn1c(SCc2ccc(C#N)cc2F)nc2cc(S(N)(=O)=O)ccc21	11394982	YBJQWMZREGICGL-UHFFFAOYSA-N	404.492	3.397	30	40	HGEB	
C=CCOc1ccc(CN(C)Cn2nc3n(C)c(=O)c4ccccc4n3c2=S)cc1	12521789	CNADQMZBPCKLRC-UHFFFAOYSA-N	421.526	3.371	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2CCC[C@@H](C)C2)cs1	12786985	NPELUTYHFJMHII-CYBMUJFWSA-N	413.547	3.123	30	40	HGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015309	NPKMAQAUTMYUCP-LJQANCHMSA-N	420.538	3.468	30	40	HGEB	
N#Cc1ccc(CSc2nc(CC(=O)N3CCCc4ccccc43)cc(=O)[nH]2)cc1	23243444	MFVXOLKRAJEPML-UHFFFAOYSA-N	416.506	3.456	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2ccc(OC)cc2)cc1	72333057	HSNXCRRDLIEOCN-YCRPNKLZSA-N	403.442	3.106	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313819	UWEITVPQZIGGIL-OHXNRXLASA-N	404.916	3.127	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1	102876167	TZASLSULUMOSKQ-JBCNATCCSA-N	408.498	3.377	30	40	HGEB	
N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@]1(O)C(F)(F)F	408564250	XEOKHHVXGLHRNJ-SFHVURJKSA-N	423.778	3.478	30	40	HGEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)ccc1O	6691042	XKACYNJHTFMNRF-ACJLOTCBSA-N	415.467	3.220	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(CSc3ccccn3)c2)C1=O	12437160	OHZJABNJZIYDGR-VBKFSLOCSA-N	409.467	3.030	30	40	HGEB	
C=CCn1c(C)cs/c1=N\c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1	12559543	JPTKNOAJIDGHCH-QOCHGBHMSA-N	415.544	3.484	30	40	HGEB	
C[C@@H](OC(=O)c1cncc(Br)c1)C(=O)N(CCC#N)c1ccccc1	21678371	JHWPKVJIYYQHPV-CYBMUJFWSA-N	402.248	3.336	30	40	HGEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@@H]3O[C@@]132	22457660	IPIRHHXNAVRGBD-VXYSGLEQSA-N	416.606	3.462	30	40	HGEB	biogenic
CCOCOC[C@@H](C[C@@H](C)C(=O)NO)NC(=O)c1ccc(Oc2ccccc2)cc1	38467913	HDWWQELUBWGQGA-SJLPKXTDSA-N	416.474	3.120	30	40	HGEB	in-vitro
Cc1nc(/C(O)=N/S(=O)(=O)c2ccc(Cl)s2)nn1-c1ccc(F)cc1	48461046	MRAQOQSZMHPGJI-UHFFFAOYSA-N	400.844	3.123	30	40	HGEB	
C=CCNC(=O)[C@@H]1CCCN(c2nc3c(-c4cccc(OC)c4)csc3c(=O)[nH]2)C1	49421331	WGZTWJJHHNGSJC-OAHLLOKOSA-N	424.526	3.179	30	40	HGEB	
C=CCOc1ccc(CNc2cnn(CC(=O)N3C[C@H](C)O[C@@H](C)C3)c2)cc1Cl	95445313	AYNZMBUXLFJFJE-HOTGVXAUSA-N	418.925	3.349	30	40	HGEB	
O=C(NCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97944592	JBKKGGSMAUQQQN-UHFFFAOYSA-N	421.153	3.224	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(OC)cc1	103990793	OYEDTMIZARQNEE-ZFGYKHQWSA-N	423.465	3.087	30	40	HGEB	
C[C@H]1CN(C(=O)c2ccccc2F)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1	105083720	XSPOUZQHAFORCY-OMEIHDDLSA-N	421.519	3.341	30	40	HGEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccccc1	6441531	QEBIPEMHLITAQL-UHFFFAOYSA-N	408.527	3.472	30	40	HGEB	
Cc1ccc(/N=C2\SCCN2c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)cc1C	13145731	JTVLZISEHXTUHW-GYHWCHFESA-N	421.526	3.025	30	40	HGEB	
Cc1sc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c(C#N)c1C	14018197	FDVKPSNRWMXGKQ-HNNXBMFYSA-N	403.529	3.276	30	40	HGEB	
CCNC(=O)C1CCN(c2ccc(C(=O)Nc3cccc(C#N)c3)cc2[N+](=O)[O-])CC1	32829736	GWWHENZLUGOORP-UHFFFAOYSA-N	421.457	3.071	30	40	HGEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	100974497	PNGNJXWUCNQWHG-OSWCTPNJSA-N	408.526	3.438	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccnc1	102492833	ZAHAAWXPDZENMW-JBCNATCCSA-N	423.513	3.162	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(F)cc1	102925811	YTTIVEVKWFPWRZ-HVESIFNPSA-N	420.356	3.150	30	40	HGEB	
Cc1ccc(S(=O)(=O)N=C2C=C(Br)C(=O)C(Br)=C2)cc1	3123218	BXAQBYFIQWKQFB-UHFFFAOYSA-N	419.094	3.265	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1	4333747	LXKGZPQIRBOLRH-FQEVSTJZSA-N	401.422	3.264	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1	4789446	RVGWJOXGNATDKJ-WILYLXEWSA-N	415.461	3.390	30	40	HGEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1	12622319	GIJLMPNKKXZZCN-MBOBHEEDSA-N	401.463	3.432	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	33936355	YGGBAFNELBVTAM-DPZKZMLUSA-N	401.434	3.002	30	40	HGEB	
C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	73352082	UIENFXXWEZOEPP-VCHYOVAHSA-N	402.323	3.228	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102799963	ADCHSNNWYTYDIP-BCTIHFFESA-N	408.410	3.196	30	40	HGEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1	408968165	WWLYUFDOJKDNEG-CIAFOILYSA-N	413.459	3.096	30	40	HGEB	
N#Cc1ccnc(O[C@H]2CCCN(C(=O)COc3cccc(C(F)(F)F)c3)C2)c1	575613457	QUMOWMDVFSIHNR-KRWDZBQOSA-N	405.376	3.421	30	40	HGEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H](COc3cc(C#N)ccn3)C2)cc1Cl	1775971500	QMNGJENFWIWPHC-OAHLLOKOSA-N	421.906	3.095	30	40	HGEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(O)c(OC)c2)cc1	1252551	GGLYQYJYSXZZGZ-IBGZPJMESA-N	411.410	3.067	30	40	HGEB	
COc1ccc(-c2nc(SCC(=O)Nc3cccc(F)c3)[nH]c(=O)c2C#N)cc1	5130122	IDRPFQJIWVWQKB-UHFFFAOYSA-N	410.430	3.187	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	5322906	OJEXABLRYPURKZ-ZSBAHVMLSA-N	414.552	3.311	30	40	HGEB	
COc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C	6786982	VEMXZOFVXJRZPX-HNNXBMFYSA-N	413.499	3.382	30	40	HGEB	
C=CCc1ccccc1OC[C@@H](O)Cn1cnc2ccc(Br)cc2c1=O	14202374	RMEQPKVFARRSSD-INIZCTEOSA-N	415.287	3.327	30	40	HGEB	
CSc1nc(-c2ccc(Cl)cc2)nc(SCc2cc(=O)[nH]c(=O)[nH]2)c1C#N	16248715	OSMSAYIXPIZKOC-UHFFFAOYSA-N	417.903	3.059	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19592855	ZGEATZXBJYLVDQ-FQEVSTJZSA-N	410.489	3.155	30	40	HGEB	
Cc1cccc(CS(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1	24612286	FYGIQOJIUKBEGO-UHFFFAOYSA-N	411.527	3.242	30	40	HGEB	
COc1cccc([C@H](C#N)NCCCN[C@@H](C#N)c2cccc(OC)c2OC)c1OC	31669941	UJYAJZMBIFWDTP-OALUTQOASA-N	424.501	3.120	30	40	HGEB	
COC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1	49547036	GPSADSKECIGGDQ-INIZCTEOSA-N	402.248	3.454	30	40	HGEB	
CCCCCCCCn1c(N/N=C\c2ccc(F)cc2)nc2c1c(=O)[nH]c(=O)n2C	101461636	AYLHUUMLXZMTJP-UCQKPKSFSA-N	414.485	3.369	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1	102753365	NPKGMXDBZQJTDH-NHFXJNLRSA-N	420.444	3.193	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cc(F)ccc2O)c([N+](=O)[O-])c1	102957753	PFYWDLQDXAWFRZ-UDWIEESQSA-N	424.454	3.306	30	40	HGEB	
O=[N+]([O-])c1ccc(N2CCOCC2)cc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F	409045527	PWIGNVJZDRDAEA-UYOCIXKTSA-N	418.269	3.145	30	40	HGEB	
CCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C	1863446	POJYIYKYVWCIQN-KRWDZBQOSA-N	403.571	3.169	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(C(N)=O)cc2)nnc1-c1ccc(C)cc1	5478721	VROFBOXFKGWWFE-UHFFFAOYSA-N	407.499	3.269	30	40	HGEB	
C=CCN(C(=O)c1ccc2c(c1)CCN2S(C)(=O)=O)c1nc2c(s1)CCCC2	9377357	MMALCINCPMOTMI-UHFFFAOYSA-N	417.556	3.177	30	40	HGEB	
CC(=O)N1CCN(c2oc(-c3ccc(COc4ccccc4C)o3)nc2C#N)CC1	12419028	KQLNMMVEVGEXPQ-UHFFFAOYSA-N	406.442	3.362	30	40	HGEB	
CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc2c(c1)OCO2	18054598	BUJWUFSOSDFSRU-BSBNDGSWSA-N	401.419	3.145	30	40	HGEB	
COc1cc([C@H]2c3ccc(N)cc3Oc3nc(N)c(C#N)c(N)c32)cc(OC)c1OC	85409446	UZHFJHIMAFRNMD-KRWDZBQOSA-N	419.441	3.012	30	40	HGEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)c1	102524866	GNGMEXJSEWPCJZ-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
N#C[C@]1(N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218236387	VBBHDRAUXTYMDC-PMPSAXMXSA-N	411.708	3.263	30	40	HGEB	
Cc1nnc(N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)n1N	409333617	IBTFEGFJMIXZPZ-AQHIEDMUSA-N	414.300	4.056	30	40	HGEB	
COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1cccc([N+](=O)[O-])c1	409340526	YOEADXZJKJXVKM-OCKHKDLRSA-N	417.468	3.377	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cn(-c2ccccc2)nn1	1888941682	JAKRLTGSUUEENV-OAQYLSRUSA-N	406.486	3.434	30	40	HGEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1	20456475	YOOCNWIEJAWGGZ-UHFFFAOYSA-N	402.472	3.188	30	40	HGEB	
N#C[C@@H](c1ccccc1)N1CCN(CC(=O)NCCCSc2ccccc2)CC1	72308154	PGWXRMONMJDTAE-QFIPXVFZSA-N	408.571	3.167	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)c1	220623819	VCHZABXGPMMYCE-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1	408889689	IZIDNPFEGATDMJ-XDHOZWIPSA-N	401.400	3.176	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409105097	GHNOGQQXFSPRBE-VXLYETTFSA-N	405.208	3.219	30	40	HGEB	
N#Cc1c(NC(=O)CCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)sc2c1CCCC2	1748201	XYLONPLLOGIMOW-UHFFFAOYSA-N	424.438	3.032	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C#N)C1	3320184	MYMJFAJBIJGBIH-ZDUSSCGKSA-N	414.531	3.328	30	40	HGEB	
C=CCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nnc1-c1ccccc1	3563102	ITHFDLMKYHVMLA-UHFFFAOYSA-N	405.483	3.209	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cccnc2)cc1OC	18197297	XXTNZODYTMDHIT-LIRRHRJNSA-N	418.453	3.486	30	40	HGEB	
N#Cc1c(SCC(=O)NC[C@H]2CCCO2)nc(N2CCCCC2)c2c1CCCC2	20573649	KEAXGPPTWPWPJZ-MRXNPFEDSA-N	414.575	3.210	30	40	HGEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3[nH]nnc3c2)cc1OC	32719507	JWWMGEGXFXNYIY-SFHVURJKSA-N	422.485	3.353	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1cccs1)C3=O)CN([C@H]1CCS(=O)(=O)C1)CO2	36601601	MLTIPHXHMBTTKL-WZCGUGGKSA-N	417.508	3.012	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300585	RBHYFNVYFYPUCN-UGJKGHESSA-N	418.515	3.060	30	40	HGEB	
C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCC(=O)OCC	408806649	ARRKMDFMLQTGKS-WJDWOHSUSA-N	405.472	3.422	30	40	HGEB	
C#CCOc1c(Br)cc(/C=N/N2C(=O)CSC2=S)cc1OCC	409329173	DKXUBUJCMNMTLC-CAOOACKPSA-N	413.318	3.054	30	40	HGEB	
COC(=O)COc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385207	RQEKEEQRNSMZOR-MFKUBSTISA-N	413.433	3.498	30	40	HGEB	
Cc1ccc(Nc2nc(N/N=C/c3ccccc3F)nc(N3CCOCC3)n2)cc1	4180526	IHEQORDSFXSAAO-OEAKJJBVSA-N	407.453	3.345	30	40	HGEB	
C=CCN(CC=C)C(=O)[C@H](C(=O)c1ccc(Br)cc1)n1ccccc1=O	4689338	TUHKVDOKIQEFLV-SFHVURJKSA-N	415.287	3.235	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2cccn2-c2cccc(C(F)(F)F)c2)C(=O)NC1=S	4711364	FWOOCEOIUAWPFR-RVDMUPIBSA-N	405.401	3.309	30	40	HGEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1-c1ccc([N+](=O)[O-])cc1	9284406	IQLZIDRCPRPIJP-UHFFFAOYSA-N	421.438	3.385	30	40	HGEB	
N#Cc1ccc(CN2CCN(C(=O)CCc3nc(-c4ccc(F)cc4)no3)CC2)cc1	12857269	CKDXOAZPZJUGCX-UHFFFAOYSA-N	419.460	3.024	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1sccc1-n1cccc1	12953650	FOTXEFBEIDLZAD-UHFFFAOYSA-N	414.512	3.262	30	40	HGEB	
Cc1ccc(NC(=O)[C@@H](C)OC(=O)C2CCN(c3ccc(C#N)cn3)CC2)c(C)c1	14146752	JNHKJRSFXULFFH-QGZVFWFLSA-N	406.486	3.357	30	40	HGEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)CC)CCO1	19498988	CKRWZTPZYRFEAS-XMMPIXPASA-N	410.489	3.345	30	40	HGEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1	102962209	GIJLMPNKKXZZCN-SLNYWTKHSA-N	401.463	3.432	30	40	HGEB	
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NCc1ccco1	4663696	SOWCJEJQECJCPE-YDZHTSKRSA-N	408.483	3.295	30	40	HGEB	
Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CC2)n(Cc2cccs2)c1C	8074261	NTHDXODHCGJMPG-UHFFFAOYSA-N	413.532	3.139	30	40	HGEB	
COc1cc(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)c([N+](=O)[O-])cc1OC(F)F	11332191	WXJTWDNMLSBPNA-DUXPYHPUSA-N	420.324	3.432	30	40	HGEB	
COc1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC	24506019	BHZHASDANCTHSU-UHFFFAOYSA-N	408.332	3.412	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)Nc2cccc(C(=O)N3CCSC[C@H]3C#N)c2)c1	95461581	WOQWRRAVMRASEA-GOSISDBHSA-N	415.540	3.185	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1	102929634	SWQPYBNCHYACCS-CEKHLOFYSA-N	411.429	3.435	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(Cl)cc2)cc1)S(C)(=O)=O	223923318	NNYJIVXVQZUIFK-UHFFFAOYSA-N	408.907	3.101	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)o1	226662848	YRFQQLVZCFAHQD-CJRRQXCKSA-N	402.406	3.032	30	40	HGEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2C)cc1	408587243	DYVSMOSTYAAEOU-UVROCMRSSA-N	415.493	3.490	30	40	HGEB	
COc1ccc(-n2nc(NC(=O)Nc3ccccc3OC)c(C)c(C#N)c2=O)cc1	1425326	QZPMDHUKTIZJTK-UHFFFAOYSA-N	405.414	3.074	30	40	HGEB	
Cc1ccc2c(c1)S[C@@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3)cc1)C2	35947049	FRKTYHKNAQQTKE-GOSISDBHSA-N	415.540	3.121	30	40	HGEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCC(c3nc4ccccc4o3)CC2)cc1	40143319	OTWYGVDCJVXKKN-UHFFFAOYSA-N	423.494	3.020	30	40	HGEB	
CCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)CN(CCO)CCC#N	72309010	SBCQWXUEVCSKMK-UHFFFAOYSA-N	415.515	3.047	30	40	HGEB	
O=C1N[C@@H](c2ccccc2[N+](=O)[O-])/C(=C(\O)c2ccc(Br)cc2)C1=O	101062561	ROTDEOFIMSDYSU-MRPLLJTBSA-N	403.188	3.067	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1cccs1	102650532	JRIBFSJBJJJQLD-ZYXMVNNGSA-N	414.439	3.257	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	2099421	KXKAWRSHLWPHDX-LVLBFHFTSA-N	403.456	3.085	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c1	5799842	BMCSVYFJOZCOPV-NHFXJNLRSA-N	412.461	3.208	30	40	HGEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	15738854	BKMWIYMQMFVSMC-UHFFFAOYSA-N	403.891	3.251	30	40	HGEB	
C=CCNc1nnc(SCC(=O)Nc2nc3cc4c(cc3s2)OCCO4)s1	29866873	DXKKQKVYZHIJJN-UHFFFAOYSA-N	421.529	3.248	30	40	HGEB	
CCC(=O)Nc1ccc(/C(C)=N/OCC(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1	32936827	LXPSTVAASIPQON-JFLMPSFJSA-N	422.485	3.307	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	100433572	LDVUKRLLRDOSLH-NHFXJNLRSA-N	408.454	3.105	30	40	HGEB	
Cc1ccc(N2C(=O)C[C@@H](Sc3nc(N)c(C#N)c(C(C)C)c3C#N)C2=O)cc1	103128972	XPOAVAUFWSNMKQ-MRXNPFEDSA-N	405.483	3.263	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	408750792	RUYLBCWWKJSCRK-ZBKNUEDVSA-N	408.798	3.040	30	40	HGEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(c4ccc(C(F)(F)F)cn4)C[C@@H]3C1)CCOC2	1888860480	MKNKIEVRLINZKI-HZPDHXFCSA-N	415.419	3.012	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OCC)c(OC)c1	2463650	DEPUGKQLRNCGKM-SCLBCKFNSA-N	416.499	3.472	30	40	HGEB	
CC(C)=NOC(=O)CCS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1	12845321	XGTBEUMCIURYLV-UHFFFAOYSA-N	421.422	3.327	30	40	HGEB	
CN([C@@H](c1ccc(Cl)cc1)c1nccn1C)S(=O)(=O)c1ccccc1C#N	15524871	FDGRZADVKWLDED-SFHVURJKSA-N	400.891	3.355	30	40	HGEB	
CC(=O)c1cccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292118	YNRDGMVTOYHSAF-UHFFFAOYSA-N	417.425	3.271	30	40	HGEB	
Cc1ccc2c(c1)S[C@H](C(=O)Nc1ccc(S(=O)(=O)/N=C3/CCCN3)cc1)C2	37224420	FRKTYHKNAQQTKE-SFHVURJKSA-N	415.540	3.121	30	40	HGEB	
COc1ccc(NC(=O)Cn2c(-c3ccc(C)cc3)ncc(C#N)c2=O)cc1Cl	49006161	BDBPXZRXJVWXMQ-UHFFFAOYSA-N	408.845	3.391	30	40	HGEB	
CC(=O)OC[C@]12C(=O)C=CC[C@@H]1[C@@H](OC(C)=O)C[C@@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]12	257349937	STRVISVTXRNZIB-IFXLEHRMSA-N	402.487	3.028	30	40	HGEB	
C#CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cc(C)ccc21	409034662	NPRAVERJCMWMJD-NDENLUEZSA-N	417.534	3.300	30	40	HGEB	
CN(C)/C=C/C(=O)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1	1382360	KHCIDUWGWXQCIN-MDZDMXLPSA-N	408.863	3.480	30	40	HGEB	
COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1O	4750490	FWEVXDLYOUGUKE-CAOOACKPSA-N	408.199	3.328	30	40	HGEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)s1	6187752	QHMMEFPXGGQTOC-QGZVFWFLSA-N	406.467	3.328	30	40	HGEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)o1	6428328	LFFUSSRDWUKBPT-RHVFDXGSSA-N	424.497	3.285	30	40	HGEB	
C=CCN(Cc1cccs1)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O	6849268	WZGLWWRVLQXTAH-HSZRJFAPSA-N	423.538	3.219	30	40	HGEB	
O=C(Cc1ccc(Cl)cc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	9187835	VQZYGBVZSORACW-WFJJUKAGSA-N	420.943	3.184	30	40	HGEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnnn1C1CC1	12889621	ZCUUYDPMBIDNIN-UHFFFAOYSA-N	414.354	3.139	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1F	13719780	YFIWOETXQBMGEK-IBGZPJMESA-N	416.424	3.113	30	40	HGEB	
Fc1ccc(/C=N\OCc2nc3c4cnn(Cc5ccccc5)c4ncn3n2)cc1	13778864	NBSZDSFTDKCQHL-MRUKODCESA-N	401.405	3.212	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCn2ccnc2)c1	16736505	VCHJUZUBKRNDFQ-FQEVSTJZSA-N	421.453	3.462	30	40	HGEB	
CCOC(=O)/C(=N\Nc1ccc(OC)cc1)Sc1nnnn1-c1ccc(C)cc1	20609009	VGRXNIKCDWDMMM-HEHNFIMWSA-N	412.475	3.060	30	40	HGEB	
CCN(CC)c1nc(N2CCOCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2	24982487	RWDBAZQIXLEOTN-UHFFFAOYSA-N	405.546	3.194	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	35898398	ZZBMTCCXPKTQKJ-DQNAHFDYSA-N	401.459	3.154	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@H](c1ccccc1)c1cccs1	40115131	OXCSRAAVRMAEAA-LJQANCHMSA-N	403.467	3.125	30	40	HGEB	
COc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2c2c1c(=C(C#N)C#N)ccc2=C(C#N)C#N	100359074	WFCCNTAYDVKMLC-JWQCQUIFSA-N	410.436	3.078	30	40	HGEB	
CCOC(=O)c1c(NC(=O)c2ccccc2)sc2c1CCC/C2=[N+](\[O-])C(C)=O	101402846	DVURQURGXIRLNG-PXLXIMEGSA-N	400.456	3.359	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	408807959	PJQTWFMCJKIXAM-MHWRWJLKSA-N	424.840	3.335	30	40	HGEB	
N#Cc1ccnc(O[C@@H]2CCCN(C(=O)COc3cccc(C(F)(F)F)c3)C2)c1	575613463	QUMOWMDVFSIHNR-QGZVFWFLSA-N	405.376	3.421	30	40	HGEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(F)cc2)c2cc(Br)ccc21	2488455	RCFINWHFSOEMPO-IBGZPJMESA-N	402.219	3.029	30	40	HGEB	
COc1ccc(CCN2C(=O)C[C@H](C(N)=O)S/C2=N\c2ccc(Cl)cc2)cc1	2729845	ZKUAOGINMIPJMJ-HLGQQVFSSA-N	417.918	3.398	30	40	HGEB	
Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)n2nc(C(F)(F)F)cc2C)c1C#N	2781516	XXRZOIVHKGBTEA-JTQLQIEISA-N	413.425	3.353	30	40	HGEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	4402096	SVNOKVLWBFXZIQ-RCCKNPSSSA-N	410.482	3.206	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(C(F)(F)F)cc1	4948263	IYCVOIPFENWZFJ-ZDUSSCGKSA-N	405.376	3.283	30	40	HGEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	6564851	OMDXSNGGCHRAFS-JBCNATCCSA-N	406.482	3.235	30	40	HGEB	
CS(=O)(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	8991475	BEUGTUFNCRDQBR-SOFYXZRVSA-N	408.815	3.161	30	40	HGEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1O	14920389	NTEMWCNRCJBYNZ-FYJGNVAPSA-N	420.433	3.275	30	40	HGEB	
COc1cc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1O	18199745	BZGKWPDQGZDRPN-ADLMAVQZSA-N	409.471	3.052	30	40	HGEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CCN(C)CC3)c(C)c2cc1Cl	20623250	BVVCCFLZTAEGIY-UHFFFAOYSA-N	404.894	3.026	30	40	HGEB	
C=CCn1c(Cc2csc(NC(=O)Cc3ccc(OC)cc3)n2)n[nH]c1=S	24778319	DDRUNQXVTVBRNC-UHFFFAOYSA-N	401.517	3.364	30	40	HGEB	
C[C@]1(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CC1(Cl)Cl	25168126	XEPQYBFQOZLXST-QGZVFWFLSA-N	410.280	3.098	30	40	HGEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)N[C@@H](C)c1ccco1	32777125	VIMHFJLTATXKCK-INIZCTEOSA-N	403.552	3.055	30	40	HGEB	
CS(=O)(=O)c1cc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl	62639890	HFYPHPABGZKSNX-UHFFFAOYSA-N	408.284	3.090	30	40	HGEB	
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	101315940	PYRMGAMDBUDISL-PTTFWAKNSA-N	407.344	3.251	30	40	HGEB	
C=CCOc1c(/C=C(/Sc2nnc(CC)o2)C(=O)O)cc([N+](=O)[O-])cc1OC	408632803	SXNVSTKBCRSZLW-MDWZMJQESA-N	407.404	3.331	30	40	HGEB	
COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	5961488	GTUCFCOFWRJKAA-CATAHAEOSA-N	414.410	3.269	30	40	HGEB	biogenic
C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13059797	PFGYNWAMBRDCCA-ZDUSSCGKSA-N	421.906	3.217	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)cc1	13110171	SNADRXNXHVKVLT-BZSISCHUSA-N	402.560	3.486	30	40	HGEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc(Br)c1O	13964990	CNCKEZWEHLIDRY-CAOOACKPSA-N	419.684	3.129	30	40	HGEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccnc1	20171078	IQQDSZYUJJLESI-HXUWFJFHSA-N	409.486	3.010	30	40	HGEB	
N#Cc1ccc(NC(=O)CSc2nc3ncccc3c(=O)n2-c2ccccc2)cc1	32876540	QOUVOVYFLNDRJK-UHFFFAOYSA-N	413.462	3.383	30	40	HGEB	
C=CCN(c1nc2c(s1)CCCC2)S(=O)(=O)c1ccc(OCCOC)cc1	78387962	TWMVGDQJMZPELP-UHFFFAOYSA-N	408.545	3.428	30	40	HGEB	
N#Cc1cc(N)c(N2CCN(c3ccc4c(c3)OCO4)CC2)n1Cc1ccccc1F	225871611	YTMQHRCYFZAPSH-UHFFFAOYSA-N	419.460	3.185	30	40	HGEB	
Cc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3)C2=O)c1	408530626	FKDYJOXWDRLEEQ-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)cc1	408800509	NFXYOIUQJCDQFV-UCQKPKSFSA-N	409.467	3.102	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(OC)cc2)[C@H]2CCS(=O)(=O)C2)cc1	4182963	USZBQUILTAQKEY-IBGZPJMESA-N	415.511	3.090	30	40	HGEB	
COc1ccc2c(c1)O/C(=C\c1ccc(OC(=O)N3CCOCC3)c(OC)c1)C2=O	4478787	NFUIEMPCBAMWRG-NDENLUEZSA-N	411.410	3.151	30	40	HGEB	
Cc1cc(C)cc(N2C(=O)C[C@H](Sc3nc(N)c(C#N)c(C4CC4)c3C#N)C2=O)c1	13577347	LRTBCZWYFCEFGX-KRWDZBQOSA-N	417.494	3.326	30	40	HGEB	
Cc1ccc(S(=O)(=O)Nc2cc(O)nc(SCc3ccc(C#N)cc3)n2)cc1	15276969	PAJCLQNQHOPVMU-UHFFFAOYSA-N	412.496	3.455	30	40	HGEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccncc1	16807846	NSMQBSLKKFVWSY-UHFFFAOYSA-N	423.498	3.434	30	40	HGEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(OC)nn2)cc1OC	32074765	YCWZFYKBQMSJFQ-OAHLLOKOSA-N	419.441	3.124	30	40	HGEB	
COc1ccc([C@@H]2CC(=O)C([C@H]3NCCc4ccccc43)=C(O)[C@H]2n2cncn2)cc1	36025378	DSUPBOWGYAQECD-VJBMBRPKSA-N	416.481	3.284	30	40	HGEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccccc1	102677249	LZCGRWOVMFOWBR-MRXNPFEDSA-N	401.422	3.436	30	40	HGEB	
O=C(O)c1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	408760373	XOMOWQNKHCBBLX-FKAIMOKRSA-N	402.406	3.032	30	40	HGEB	
COC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccc(OC)cc2)n1C	2203967	VIWREAPBPCTNEH-PTGBLXJZSA-N	411.487	3.490	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccccc1F	4454174	NJFQXSBWEXDVBI-QHLBDZCJSA-N	415.461	3.390	30	40	HGEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccccc3)c2)C(=O)NC1=S	4723871	BCBVDFOKOLQXBE-ATVHPVEESA-N	408.479	3.087	30	40	HGEB	
COc1cc(-c2n[nH]c(=S)n2/N=C/c2ccccc2C(=O)O)cc(OC)c1OC	5906694	VNQIUNGHMMAAEG-KEBDBYFISA-N	414.443	3.214	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	15894447	RBHYFNVYFYPUCN-FWRKBDRZSA-N	418.515	3.060	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3nc(N)nn32)ccc1O	18199751	BZGKWPDQGZDRPN-VOJFVSQTSA-N	409.471	3.052	30	40	HGEB	
CN(C)c1ccc(/C=C/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	33738290	DEGIAYQDVVACCH-KXFWOBJVSA-N	406.538	3.249	30	40	HGEB	
CC1(C)OB(c2cn(Cc3ccccc3)c(=O)c(Cl)c2[Si](C)(C)C)OC1(C)C	169811393	JCGYPTGJGGNIBB-UHFFFAOYSA-N	417.818	3.394	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)cc1	224333871	ALZFJSJEAXMVPE-OAHLLOKOSA-N	404.488	3.053	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NC2CCCCC2)C[C@H](C)O1	4328473	JIQBEHFLFGHHDO-XYJFISCASA-N	407.518	3.299	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2[N+](=O)[O-])nnc1-c1ccncc1	6051667	XWSZETSEKDQVSB-UHFFFAOYSA-N	414.422	3.304	30	40	HGEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCN(C(=O)c3cccs3)CC2)c1	12977190	DHDDVZUGJYLTCQ-UHFFFAOYSA-N	410.543	3.070	30	40	HGEB	
CCOc1cc(C=O)ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	20113741	GXOJLZMYHAATTJ-SFHVURJKSA-N	423.465	3.247	30	40	HGEB	biogenic
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)NCc1ccc(C)cc1	32777064	YTWSKFRVRWCXEY-UHFFFAOYSA-N	413.591	3.209	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	54332132	VQXQVCHGBMOPKE-LNPAZXIISA-N	423.604	3.180	30	40	HGEB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/OC[C@H](O)CN1CCN(CCc3ccccc3)CC1)C2	101102868	OYORAXCOEWWKBH-PYNQFQJYSA-N	413.606	3.426	30	40	HGEB	
N#Cc1c(NC(=O)[C@@H]2C[C@H](O)CN2C(=O)Oc2ccccc2)sc2c1CCCC2	408737065	LLXPRPWLPLZBOM-GUYCJALGSA-N	411.483	3.071	30	40	HGEB	
C=CCNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	4083259	KRFPGOCYSXMXTA-SFHVURJKSA-N	424.497	3.461	30	40	HGEB	biogenic
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccco1)N1CCc2ccccc21	4305268	XOSJHLVHTBPIRO-FQEVSTJZSA-N	400.438	3.010	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	5266778	PEFMNLLEEWIETR-NMQZXRHPSA-N	410.536	3.398	30	40	HGEB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccc(F)cc2)C2=C1C(=O)CC(C)(C)C2	5321758	NPESXYMXAJHCEH-LJQANCHMSA-N	412.383	3.248	30	40	HGEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	5488908	JWTGLJJBHMLMQM-CIZKTZFGSA-N	402.497	3.100	30	40	HGEB	
O=C(/C=C/c1ccc(-n2cncn2)cc1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	13014558	GZUFUIDGOLUXML-AWNIVKPZSA-N	422.510	3.338	30	40	HGEB	
Cc1ccc(SCC(=O)/N=C(/NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	14729878	GIDSJUASGFRILZ-UHFFFAOYSA-N	423.546	3.044	30	40	HGEB	
CCOP(=O)(C[C@@H]1O[C@@]23CCCC[C@H]2[C@](C#N)(C(=N)O3)C1(C#N)C#N)OCC	36556678	QRIHTVYKCGPMRX-LBTBCDHLSA-N	406.379	3.089	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)c1	223095476	MMIKPKGMSHKPQZ-UHFFFAOYSA-N	408.907	3.305	30	40	HGEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224902036	RIBWQTCHJPGKPV-UHFFFAOYSA-N	422.890	3.466	30	40	HGEB	
Cc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Br)cc3)C2=O)cc1	408529715	CYHZNIFSPUYWLZ-OAHLLOKOSA-N	400.232	3.359	30	40	HGEB	
C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccc(OC)cc2)=C(C)N=C2N=CNN21	408704414	NBRBDPRAUFCGCA-OAQYLSRUSA-N	417.469	3.432	30	40	HGEB	
C/C(=N\c1cc(C)cc(C)c1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	6922046	IEQDYPAAEBJPTC-LTGZKZEYSA-N	404.492	3.172	30	40	HGEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1	8827565	AZZSKKKSEPSTFS-SFHVURJKSA-N	422.393	3.454	30	40	HGEB	
Cc1c(C)n(CCCO)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12	13629167	BDKUOXIDINXHAX-AUEPDCJTSA-N	412.881	3.282	30	40	HGEB	
C#CCOc1ccc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc1OCC	19532191	OIROYZCNVXIBDS-IBGZPJMESA-N	419.529	3.410	30	40	HGEB	
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCc2ccccc2)cc1	19848309	YEBBMMBCNYSYLV-UHFFFAOYSA-N	415.478	3.231	30	40	HGEB	
CCN1CCN(c2ccc(NC(=O)CCc3c(C)nn(CCC#N)c3C)cc2C)CC1	24746222	HWCDIGQPPSMYRT-UHFFFAOYSA-N	422.577	3.435	30	40	HGEB	
C=CCOc1c(CN2CCC[C@H](c3ncccc3S(C)(=O)=O)C2)cccc1OC	72394279	VSYAEEHHZYMZDM-KRWDZBQOSA-N	416.543	3.438	30	40	HGEB	
Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1C[C@@H]1CCCO1	84079639	JVFWAQMHDIIYKP-QHCPKHFHSA-N	420.557	3.156	30	40	HGEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102537459	WRNXZYFUZCUNGQ-LFVOPCPISA-N	424.409	3.190	30	40	HGEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218116113	WZFTZBJSZUIYCE-HBFSDRIKSA-N	419.886	3.361	30	40	HGEB	
CCOC(=O)Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21	408566274	FMXLOECUAFNHCY-KEBDBYFISA-N	411.374	3.467	30	40	HGEB	
C=CCNC(=O)c1c(N)n(CCc2cccc(OC)c2)c2nc3ccccc3nc12	3322003	GSQWUGJODWCRNP-UHFFFAOYSA-N	401.470	3.334	30	40	HGEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cn(Cc3ccccc3F)c3ccccc23)C1=O	9234462	JRMKYBURMRWZAU-LDADJPATSA-N	403.413	3.477	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccsc1	13568013	MJFSELGUGKYZMK-CXMBCZLWSA-N	403.500	3.314	30	40	HGEB	
CC/N=C1/S[C@H](CC(=O)Nc2sc(CC)cc2C(=O)OCC)C(=O)N1CC	16872844	OCWRXQZWNLASDN-NIVDNSEKSA-N	411.549	3.156	30	40	HGEB	
C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNC(=O)Nc1ccc(OCC#N)cc1	79021087	BZERVBHQKXLMLK-YOEHRIQHSA-N	418.494	3.471	30	40	HGEB	
COc1ccc([C@@H](C#N)N2CCN(S(=O)(=O)c3ccc(F)cc3Cl)CC2)cc1	95943735	SFZUZGDTOGZXJH-GOSISDBHSA-N	423.897	3.059	30	40	HGEB	
CCOC(=O)C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	100988584	WEWSUBUXIJIILR-CYVLTUHYSA-N	417.334	3.181	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(C)C2=O)cc1Br	409192922	GDIBTKJZEDBUFJ-XFFZJAGNSA-N	416.069	3.299	30	40	HGEB	
CCCCCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	1850819	BXUPHYCGZSIFKO-UHFFFAOYSA-N	403.571	3.170	30	40	HGEB	
N#CCSc1ccccc1NC(=O)CSc1nnc(C2CCCCC2)n1N	3379016	UFGJMRRQBMWXGH-UHFFFAOYSA-N	402.549	3.386	30	40	HGEB	
CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sc(C)c(C)c1C#N	4883136	PWHGPJVSYYOGFA-UHFFFAOYSA-N	414.516	3.342	30	40	HGEB	
N#Cc1c(-c2ccccc2)nc(N/N=C/c2c(F)c(F)c(F)c(F)c2F)[nH]c1=O	5323880	WACDKEXYMIUXDF-JRXWSOMVSA-N	405.286	3.450	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	5483891	VUAZRNNBDDJLIX-QGZVFWFLSA-N	402.366	3.168	30	40	HGEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1	20230115	OEVYFYCRVISMSN-NRFANRHFSA-N	406.482	3.391	30	40	HGEB	
C=CCN1C(=O)[C@]2(CC(=O)Nc3c2cnn3-c2ccc(OC)cc2)c2cccc(C)c21	32070015	GDRLDQPOJLIBNY-XMMPIXPASA-N	414.465	3.350	30	40	HGEB	
COc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1C#N	33429634	VREPCHSGFCPCLY-VQHVLOKHSA-N	420.381	3.013	30	40	HGEB	
N#C[C@@H](C(=O)c1ccc(I)cc1)c1nnc2n1CCCCC2	35426737	GRFJNUBTFVWWKR-ZDUSSCGKSA-N	406.227	3.099	30	40	HGEB	
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cc(Cl)cc(Cl)c1	44791433	DIKODGCFROUCTP-UHFFFAOYSA-N	412.298	3.464	30	40	HGEB	
COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402520	FPJQKUOAWIHOQA-TXFQPVFDSA-N	409.667	3.252	30	40	HGEB	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@H](O)[C@@H]3O[C@]312	2054634625	IXZHDDUFQVXHIL-HQKDTKKWSA-N	400.515	3.229	30	40	HGEB	
CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)c1cccc(C#N)c1	6249403	TUPMSZSVLGBGKG-UHFFFAOYSA-N	412.515	3.051	30	40	HGEB	
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	12818959	VTVJJBWCBJSKNV-UHFFFAOYSA-N	423.538	3.281	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	20445201	JPRNHRXTSSLUMC-VFAFWLKOSA-N	414.980	3.373	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	32505603	DPVASUMRVSIWEM-OZBMMWBBSA-N	402.488	3.002	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	101310604	KKZWFEOEJJNDSV-NJOYMBDGSA-N	414.552	3.148	30	40	HGEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN(C)C)[C@@H]1c1ccc(C(C)C)cc1	102751701	OEZYOTUCPLSDGK-JBCNATCCSA-N	424.545	3.144	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1cccc([N+](=O)[O-])c1	1103008	MVEWHOBNSHMFEK-WOJGMQOQSA-N	423.425	3.481	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccncc1	5799394	YTUDRZXSSZWWRG-JBCNATCCSA-N	423.513	3.244	30	40	HGEB	
C[C@](C#N)(NC(=O)COc1ccc(Br)cc1Br)C1CC1	5867961	VUUBYLLVJLWIHG-CQSZACIVSA-N	402.086	3.399	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1F	13729567	KUNQMJPSGDCHOC-LJQANCHMSA-N	416.424	3.113	30	40	HGEB	
C=CCN1CCN(C(=O)c2cc[nH]n2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015311	NPKMAQAUTMYUCP-IBGZPJMESA-N	420.538	3.468	30	40	HGEB	
CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1	100216241	FYVLLZRJYJSJFX-ZJVWCJDDSA-N	410.470	3.288	30	40	HGEB	
Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N2C(=O)c3ccccc3C2=O)cc1	100847936	PIWFYWQRTUVFEV-BSYVCWPDSA-N	404.447	3.427	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)s1	102750206	QWRAVVYFGDBCCR-GROYHEBESA-N	406.467	3.172	30	40	HGEB	
C=CCOc1ccc(C=c2sc3nc(-c4ccccc4C)nn3c2=O)cc1OC	254792013	AYEQIQVDJOAQCF-UHFFFAOYSA-N	405.479	3.248	30	40	HGEB	
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409047213	NTNMIXAHQXGANZ-LICLKQGHSA-N	409.398	3.091	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1OCC	409183265	TVQCEIIOBHJALB-VKAURBBOSA-N	412.873	3.282	30	40	HGEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(C)(C)C	409349583	UHTKATUMCZPGLJ-UHFFFAOYSA-N	411.458	3.426	30	40	HGEB	
Cc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(N(C)C)cc3)S2)cc1	4561741	GPSSMJNMBRJZDX-MNOULKQQSA-N	409.515	3.011	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(C(=O)O)c3)C(=O)[C@@H]12	8454033	JKBQJTPECWCSMQ-LMGFAJPXSA-N	423.424	3.135	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cn(C)c3ccccc23)[C@@H]1c1ccco1	13727105	KYOBONJOAVHJFG-FQEVSTJZSA-N	407.470	3.301	30	40	HGEB	
Cc1ccc(/C(=N/CCc2c[nH]c3ccccc23)C2C(=O)N(C)C(=O)N(C)C2=O)cc1	16957092	LHMVAHLVEVZPRW-DAFNUICNSA-N	416.481	3.175	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)CCCC1	32825514	ZABCKJHTXYTSNN-INIZCTEOSA-N	409.317	3.349	30	40	HGEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccccc3Br)CC2)cc1	96972185	SVLAOVOQGAWFLZ-LJQANCHMSA-N	414.303	3.480	30	40	HGEB	
Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(/C=N/NC(N)=S)cc2Cl)cc1	408895958	OOXGRVSVBKLSGP-UFWORHAWSA-N	418.327	3.237	30	40	HGEB	
O=C(O)c1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c1	409407844	VOEYDCWFOTVSGI-IDPBPBMLSA-N	416.433	3.105	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(O)cc1	9009233	XMPRRRNINHJNLK-FQEVSTJZSA-N	411.454	3.404	30	40	HGEB	
COC[C@H](C)n1c(SCC(=O)Nc2sccc2C#N)nc2ccccc2c1=O	13101803	KOMPPQJXADJSIJ-LBPRGKRZSA-N	414.512	3.268	30	40	HGEB	
COCCN1C(=O)/C(=C/c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N\c1ccccc1	14009055	HHAANUJPHHKSRP-IVTNFPRSSA-N	422.510	3.127	30	40	HGEB	
N#Cc1ccc(OCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	14120913	ZTQHCFXKWWADCQ-UHFFFAOYSA-N	419.890	3.014	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@@H]2CCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	1703297	MIHIJVTXAJWZIP-RTBURBONSA-N	410.513	3.335	30	40	HGEB	
Cn1nc(C(F)(F)F)c(/C=N/NS(=O)(=O)c2ccccc2Cl)c1Cl	2570248	GONHXHUOBPRCOH-NGYBGAFCSA-N	401.197	3.058	30	40	HGEB	
NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1C[C@@H]1CCCO1	3171556	IZOVPZXQQNGNKU-ZDUSSCGKSA-N	420.332	3.264	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C)C(=O)N(C)c3ccccc3)nnc12	3365230	PEMCDVQOEPTYIO-OAHLLOKOSA-N	419.510	3.374	30	40	HGEB	
CCNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O	4699870	ASJVCLYSNPXCPB-GOTYSUTNSA-N	415.490	3.492	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl	4973851	FGRKODYQSHCAPA-QGZVFWFLSA-N	413.301	3.000	30	40	HGEB	
CCOC(=O)Cc1csc(NC(=O)CSc2nc3c(cc2C#N)CCCC3)n1	18195017	NBNZMQZFKLHQPI-UHFFFAOYSA-N	416.528	3.125	30	40	HGEB	
N#CC1(NC(=O)CN2CCC[C@H]2C(=O)Nc2cc(Cl)cc(Cl)c2)CCCC1	32825486	ITTXEKFXVBWSDC-INIZCTEOSA-N	409.317	3.349	30	40	HGEB	
N#Cc1c(CCCNC(=O)COc2ccc(Cl)cc2)nn(-c2ccccc2)c1N	32827936	GDFFUKOTUPKUPK-UHFFFAOYSA-N	409.877	3.107	30	40	HGEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1C#N	38167294	DSIBIBOUMVSPLG-FBCYGCLPSA-N	420.223	3.230	30	40	HGEB	
N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)c2csc(-c3ccco3)n2)cc1	65564882	WQTQZKXQWDWHQC-OAHLLOKOSA-N	410.480	3.429	30	40	HGEB	
COc1ccc(-c2nc(N3CCN(Cc4ccccc4)CC3)nc(O)c2C#N)cc1	95349702	JBNWGQGVPGGCNL-UHFFFAOYSA-N	401.470	3.052	30	40	HGEB	
Cc1ccc(C)c(N2N=C(C(=O)/C=C3\NCCc4cc5c(cc43)OCO5)CCC2=O)c1	100948937	PZAYEVXPJLZYRW-UNOMPAQXSA-N	417.465	3.271	30	40	HGEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	102732555	WJSXUAOYNLXRSL-GROYHEBESA-N	409.354	3.419	30	40	HGEB	
CCOc1ccc(N([C@@H](CC)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	220669558	RTQNHRRIIVBJSB-FQEVSTJZSA-N	415.515	3.335	30	40	HGEB	
COCCCNC(=O)Cn1cc(C=C2C(=O)c3ccccc3C2=O)c2ccccc21	409147005	MAJGZPXGYKUIAF-UHFFFAOYSA-N	402.450	3.257	30	40	HGEB	
Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(OCC#N)cc1	409410022	YFMMFGACIXXZJQ-KLDKWKSESA-N	414.465	3.138	30	40	HGEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\N=C\c3ccc(Cl)cc3)NC2=O)cc1	2200013	BQBOKJZYZCMTHE-BTZNOAQDSA-N	416.890	3.299	30	40	HGEB	
N#CCSC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NCc3cccs3)C(=O)N12	2967427	DYGVFAHNSNFLDS-INIZCTEOSA-N	423.523	3.060	30	40	HGEB	
N#Cc1cc([N+](=O)[O-])cn(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)c1=O	12855003	BOUABBDFVKUSAT-FQEVSTJZSA-N	422.828	3.187	30	40	HGEB	
COc1ccc(N2/C(=N/C(=O)CC3CCCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	15894384	SXXIFJQOWDEYGW-HFJCDAHVSA-N	422.572	3.267	30	40	HGEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCOCC4)cc3)c(=O)c2c1	20426953	VFTVGCWVNWADIM-UHFFFAOYSA-N	419.481	3.121	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)NC1CCCCC1)OCO3	35310795	BBPKYRPCTMNZIZ-UHFFFAOYSA-N	411.531	3.434	30	40	HGEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319331	KUBJMJFLODFANM-ZYGCFWSJSA-N	423.604	3.099	30	40	HGEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)ccc1O	102485686	FJDJXIFOFDWNEM-YDJIHCHBSA-N	411.454	3.249	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1	102564511	QTQQLLWHIICSKT-NHFXJNLRSA-N	410.470	3.185	30	40	HGEB	
N#Cc1nc(COc2ccc(F)cc2)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138150664	ULBILNDWBPZSNN-LSDHHAIUSA-N	406.417	3.050	30	40	HGEB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCC3)c1	3358230	JAOCBANOGBFBCC-UHFFFAOYSA-N	410.528	3.432	30	40	HGEB	
N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1	3564052	NLVRAZQSPOUVQM-UHFFFAOYSA-N	405.479	3.388	30	40	HGEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc2ncsc2c1	36437914	DLPYPVLHVJHPRA-UHFFFAOYSA-N	400.485	3.019	30	40	HGEB	
N#Cc1c(CCCNC(=O)CCSc2ccccn2)nn(-c2ccc(F)cc2)c1N	95964736	XIHDXTMJMPIXNQ-UHFFFAOYSA-N	424.505	3.091	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1	220340285	PSGDMDAQPJIJFD-INIZCTEOSA-N	418.515	3.362	30	40	HGEB	
COC(=O)[C@H](Cc1c[nH]c2cccc(Br)c12)Nc1nc(C)cc(C#N)n1	553476521	RSIONIHHTCFCIZ-HNNXBMFYSA-N	414.263	3.097	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1	5799471	YZOHAQZXSKUZMG-WOOAAIBNSA-N	413.905	3.499	30	40	HGEB	
O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(S(=O)(=O)NC2CC2)cc1	23881682	UBQZFIUYKPJHLD-UHFFFAOYSA-N	417.490	3.174	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccnc2)cc1F	102734957	XMAYSTNSZQEELO-UYTDBDHRSA-N	411.414	3.312	30	40	HGEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccn1-c1ccc(Br)cc1	409407373	MKKABYTWVDOZBR-DSIZOQBWSA-N	410.271	3.381	30	40	HGEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(F)c2)[C@H]2CCS(=O)(=O)C2)cc1	6810985	QNFCDVFPDODTCU-IBGZPJMESA-N	403.475	3.220	30	40	HGEB	
O=C1C[C@H](c2ccc(F)cc2)[C@H](n2cncn2)C(O)=C1[C@H]1NCCc2ccccc21	13571594	FXLNDTHFEDSOJP-COPCDDAFSA-N	404.445	3.414	30	40	HGEB	
Cc1sc(NC(=O)[C@@H]2CCCCN2S(=O)(=O)c2cccs2)c(C#N)c1C	16991804	UOMRIDFPSZBTNS-AWEZNQCLSA-N	409.558	3.480	30	40	HGEB	
C=CCc1cc(CN2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc(OCC)c1O	19531822	QERGJXKIBDNDQP-UHFFFAOYSA-N	418.497	3.223	30	40	HGEB	
COc1ccc2nc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)sc2c1	22998425	OSHGLCJJQMLJOA-UHFFFAOYSA-N	422.510	3.156	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@H](c2cc(Br)cs2)N2CCOCC2)c1	72306852	GKAGETCQAGUSFX-INIZCTEOSA-N	406.305	3.394	30	40	HGEB	
Cc1csc(-c2ccc(/C(O)=N/S(=O)(=O)c3ccc(F)c(C(N)=O)c3)cc2)n1	84271378	LNAJEWLYUIKNEV-UHFFFAOYSA-N	419.459	3.050	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	118918328	YVPGZUWNVLRAKT-RFZYENFJSA-N	402.462	3.026	30	40	HGEB	
COc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c([N+](=O)[O-])c1	222251343	FMFULUPKEATSJR-BHYZSOQCSA-N	421.409	3.395	30	40	HGEB	
N#Cc1ccc(S(=O)(=O)NCc2ccc(-n3ccc(C(F)(F)F)n3)cc2)c(F)c1	523571277	PBHIBMNLXSGVGP-UHFFFAOYSA-N	424.379	3.380	30	40	HGEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccccc2)cn1N	3442619	HGPYFYXLZQSJMF-UHFFFAOYSA-N	407.499	3.311	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl)C1CC1	6659884	GXMFRAZHCGXZPL-KCSHYBADSA-N	405.328	3.005	30	40	HGEB	
C=CCN1C(=O)/C(=C/NCC[C@H](c2ccc(C)cc2)c2ccco2)C(=O)NC1=S	6908799	STCORNCEORRVPB-SOGDLCAJSA-N	409.511	3.013	30	40	HGEB	
CCC(CC)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	11999700	FXQSLSACKSBXJG-SKOAFDGASA-N	414.980	3.373	30	40	HGEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC(=O)O)cc1	19904250	HDINGZPJCSASGF-HXUWFJFHSA-N	409.438	3.447	30	40	HGEB	
CC(=O)O[C@@H]1C[C@]2(C)C(C(=O)CO)=CC[C@H]2[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@]21F	70672490	RCSVCMFFZQVIMI-RFZYENFJSA-N	402.462	3.026	30	40	HGEB	biogenic
COC(=O)[C@@](NC(=O)c1cccs1)(C1=C(O)CC(C)(C)CC1=O)C(F)(F)F	2486880	OUJBCSAFUZEXMG-INIZCTEOSA-N	405.394	3.153	30	40	HGEB	
O=C1N[C@@H](c2ccc(Br)cc2)C(C(=O)c2ccc([N+](=O)[O-])cc2)=C1O	6382894	OABDIUWQIWOZHM-AWEZNQCLSA-N	403.188	3.223	30	40	HGEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3ccc(Br)cc3)CC2)cc1	16046749	UCHGXWDPZLKNEC-LJQANCHMSA-N	414.303	3.480	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC	16162423	DRVYGIKHYJBKTN-GHRIWEEISA-N	406.438	3.489	30	40	HGEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305039	JWTGLJJBHMLMQM-XNYADMQMSA-N	402.497	3.100	30	40	HGEB	
Cc1ccc(/N=C/c2c(O)[nH]c(=O)n(-c3ccc(F)cc3)c2=O)c(Br)c1	101574236	FGOATGUNWJWXAB-ZVBGSRNCSA-N	418.222	3.192	30	40	HGEB	
COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102699358	DFCXTKITIBUCOE-HVESIFNPSA-N	410.382	3.220	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	102891850	ZIQMJNJBOYZGAK-JHSICFKJSA-N	411.454	3.370	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(OC)c(C)c2)cc1	224660204	QGMWQBWIBXYKGK-UHFFFAOYSA-N	419.499	3.327	30	40	HGEB	
O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408537331	VIKMXEDLPIKOGM-UOVKNHIHSA-N	404.264	3.035	30	40	HGEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C1=O	409132068	KVURFXNGEXDISH-UNOMPAQXSA-N	407.495	3.370	30	40	HGEB	
CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC(=O)c1ccc(OC)cc1	657654	PZPQXVDUHQPXTL-UFFVCSGVSA-N	407.879	3.134	30	40	HGEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CCO)/C(=N/c3ccccc3)S2)cc1	4996902	UQHNNGUSGGZDOV-GLEDVZQVSA-N	413.499	3.038	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	5408680	FONVHHZIRQQHHQ-YDJIHCHBSA-N	412.461	3.208	30	40	HGEB	
Cc1sc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)c(C#N)c1C	12372704	QFERCGUQJUIFIN-UHFFFAOYSA-N	416.509	3.448	30	40	HGEB	
COC(=O)c1ccc(N2CSc3nc(-c4ccc(F)cc4)c(C#N)c(=O)n3C2)cc1	13685676	ZRDIHULFMBAXMI-UHFFFAOYSA-N	422.441	3.235	30	40	HGEB	
COc1ccc(/N=C/c2ccc(/C=C/c3nc(O)[nH]c(=O)c3[N+](=O)[O-])cc2)c(OC)c1	16215460	NTWNJKPDAQNVFH-MCUPWUHPSA-N	422.397	3.322	30	40	HGEB	
N#Cc1c(N)nc(S[C@@H]2CC(=O)N(c3ccccc3Cl)C2=O)c(C#N)c1C1CC1	113562800	NFVIJVSVYHGQJF-OAHLLOKOSA-N	423.885	3.362	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	169331751	QKTIJZULWBDZDZ-QEOAVZILSA-N	404.422	3.264	30	40	HGEB	
N#CCSC1=Nc2ccccc2C2=N[C@H](CCC(=O)NC3CCCCC3)C(=O)N12	2967646	KINLSCBFAVEYKE-QGZVFWFLSA-N	409.515	3.131	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccccc1F	4944981	DKUMHQCGNVVKDI-OEPMTFCVSA-N	415.461	3.392	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8743980	XQIAKEXZEMSQOT-SFHVURJKSA-N	410.382	3.376	30	40	HGEB	
Cc1cc(C)n([C@H](C)CNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)n1	19573236	OEPAYLWGOIHIPX-HXUWFJFHSA-N	424.508	3.471	30	40	HGEB	
COc1ccc(/C(C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)=N\O)c(OC)c1	20111833	RLPIQCAIYXUYPA-HEQHKCQXSA-N	414.458	3.239	30	40	HGEB	biogenic
CCCN1S/C(=N\S(=O)(=O)c2ccc(C)cc2)N(Cc2ccccc2)[S@@]1=O	4701115	LWHXAFSQNDVWBL-MHUYLZCFSA-N	423.585	3.494	30	40	HGEB	
CNC(=S)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1	14729895	KXYVNZYWKUEDPO-UHFFFAOYSA-N	415.954	3.333	30	40	HGEB	
CNc1snc(C)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	16551778	YVCWSUQIMNALRR-VIFPVBQESA-N	404.517	3.347	30	40	HGEB	
N#Cc1c(CCCNC(=O)C2(c3ccc(F)cc3)CC2)nn(-c2ccc(F)cc2)c1N	31118343	LIGOLAJSIPVCKR-UHFFFAOYSA-N	421.451	3.385	30	40	HGEB	
Cc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	32504570	QGFZJVLQHBYHHW-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
Cc1cc(C#N)ccc1S(=O)(=O)Nc1[nH]nc(C)c1-c1ccc2c(c1)OCCO2	89591315	VVYQZAIEWOSLRV-UHFFFAOYSA-N	410.455	3.137	30	40	HGEB	
Cc1cccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)c1	101093289	AZGAFDBRODUIQW-MEFGMAGPSA-N	411.465	3.460	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306090	NGYNSDGITACPQQ-JROKQLJMSA-N	410.536	3.398	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	101310600	KNKMQQAOBZJTDP-CQOSDQHZSA-N	400.525	3.219	30	40	HGEB	
O=C1C(=O)N(CCCO)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1	102926758	GDCMKOKZQXIVPW-GROYHEBESA-N	416.817	3.052	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409101416	YFFBCOCHPBWFPY-RSYJBZMQSA-N	424.272	3.059	30	40	HGEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc([N+](=O)[O-])cc3)c(C#N)c2=O)cc1	409196696	YJUANYPSMQPWJE-WDZFZDKYSA-N	402.366	3.189	30	40	HGEB	
O=C(COc1ccc(/C=N/c2ccc(O)cc2)cc1Br)N1CCOCC1	409378347	OKABHXVTGKZVMV-CIAFOILYSA-N	419.275	3.143	30	40	HGEB	
CCOc1c(Br)cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)cc1OC	959407	QVDKZOCPXPNCQB-OAHLLOKOSA-N	407.268	3.326	30	40	HGEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n1	1465363	YDFZWVBGTZUAHX-UHFFFAOYSA-N	407.499	3.099	30	40	HGEB	
CCN(CC)c1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	4409823	BBMDHYVFYVDMCE-HAVVHWLPSA-N	408.554	3.364	30	40	HGEB	
C=CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OCCOc1cccc(C)c1	4512486	VUAZDWNEHYCKGG-HYARGMPZSA-N	414.487	3.345	30	40	HGEB	
CO[C@]1([C@H]2COc3cc(OCc4ccccc4)ccc3C2=O)C=C2OCOC2=CC1=O	5664329	NVZWOGAFJQUTGU-UUOWRZLLSA-N	420.417	3.197	30	40	HGEB	
Cc1c(CCC(C)C)c(N2CCN(CCO)CC2)n2c(nc3ccccc32)c1C#N	20057805	WCQTYRDPQXWAKF-UHFFFAOYSA-N	405.546	3.371	30	40	HGEB	
C=CCOc1ccccc1/C=c1/sc2nc(=O)c(Cc3ccccc3)c(C)n2c1=O	27460288	KTQSKBYMNWKSLQ-RCCKNPSSSA-N	416.502	3.128	30	40	HGEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100973478	TUUUHTFSIYRVLF-CAUPHXMNSA-N	402.497	3.376	30	40	HGEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OC)c2)cc1	102878383	HIRNIIDINWZAOS-MRJHHRETSA-N	424.497	3.077	30	40	HGEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	409145303	OCMUYAWPJFWBEB-CWVCIXNSSA-N	417.421	3.315	30	40	HGEB	
CSc1nc(C2CCOCC2)cc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1	1888882249	HJGFYBXWFNOKFY-UHFFFAOYSA-N	409.559	3.286	30	40	HGEB	
C=CCn1c(=O)c(C(=O)NCc2ccc(C)cc2)c(O)c2cc(OC)c(OC)cc21	4487142	KRUNJECSYUWWMZ-UHFFFAOYSA-N	408.454	3.149	30	40	HGEB	
CCc1ccccc1N1C[C@H](C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)CC1=O	5037560	MOMDVBYWCJFNFE-MAUKXSAKSA-N	405.454	3.044	30	40	HGEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2	5095365	WFASQZJDIMSWIS-OAHLLOKOSA-N	411.483	3.421	30	40	HGEB	
CC(=O)c1cccc(N2/C(=N/C(=O)C3CCCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	5321555	LWQMERIBLJRVOF-ZEYQEJGOSA-N	420.556	3.071	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	5491194	NWCKQFGVDAQNKB-GROYHEBESA-N	403.793	3.376	30	40	HGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccncc3)C(=O)C(=O)N2CCCN(C)C)cc1	6564541	FIPSOXDBDMSCHZ-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
N#Cc1cccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1	8725948	NDJZWBITNCTIJC-UHFFFAOYSA-N	412.515	3.174	30	40	HGEB	
C=CCn1ncc(CN2CCc3nc4cc(-c5ccoc5C)nn4c(O)c3C2)c1C	12667225	YTHRCSHPEPCSOI-UHFFFAOYSA-N	404.474	3.253	30	40	HGEB	
CNc1oc(-c2ccc(OC)c(S(=O)(=O)N3CCc4ccccc4C3)c2)nc1C#N	13689079	UTVNTLXKERAGKI-UHFFFAOYSA-N	424.482	3.011	30	40	HGEB	
NC(=S)/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCCC1	16949041	MEXYBTQFPUOGQH-BHGWPJFGSA-N	412.359	3.401	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)c(O)c2)cc1	16956778	KTBUYWBJQCGESZ-IVZQSRNASA-N	418.453	3.417	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC(=O)O	19314789	LGSJKHIUGMXQKN-HXUWFJFHSA-N	413.470	3.317	30	40	HGEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCCN(C)C)c1	20219593	BCLKIBFQDREELI-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccncc1	20231092	NJRQTJADQNZUBJ-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1	32506342	YVBQPCCKKGCHSH-NWCBFNCISA-N	420.478	3.497	30	40	HGEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(F)cc1	58823359	ZWHLQYRKILFDKU-DNTJNYDQSA-N	412.284	3.343	30	40	HGEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306182	GIYIGOFMLVUBPI-UGJKGHESSA-N	418.515	3.060	30	40	HGEB	
Cc1cc(NC(=O)[C@H](C)SCC(=O)O[C@@H](C)/C(O)=N/c2cccc(C#N)c2)no1	6361493	JYQMYGBGOGYFRQ-STQMWFEESA-N	416.459	3.135	30	40	HGEB	
O=C1C(Cl)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)c2ccccc21	20082126	AZMSFTZKANXIBB-UHFFFAOYSA-N	410.857	3.063	30	40	HGEB	
N#CCCN(C(=O)CN1CCC[C@H](c2nnc3n2CCCCC3)C1)c1ccccc1	32894948	GUMREQGSSRZXBO-IBGZPJMESA-N	406.534	3.131	30	40	HGEB	
N#Cc1c(CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)nn(-c2ccc(F)cc2)c1N	32913497	LGRHMXUZNYFHPU-UHFFFAOYSA-N	423.408	3.128	30	40	HGEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)cc1	101021436	MKOHZQBEUIYAHW-CJVAXKHPSA-N	404.422	3.264	30	40	HGEB	
CCN1CCN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])CC1	226362745	ZXDGYPWGHDMALY-UHFFFAOYSA-N	403.442	3.252	30	40	HGEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C2\SC(=Nc3ccccc3)NC2=O)CC1	409007423	OPVXHNLGPJRODE-RGEXLXHISA-N	423.498	3.238	30	40	HGEB	
CNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N	8843606	SXHXZRDOFKOFCM-UHFFFAOYSA-N	411.405	3.494	30	40	HGEB	
CN1C(=O)/C(=N\Nc2nnc3c(n2)[nH]c2ccccc23)c2cc(Br)ccc21	8935070	JEQWKAUIUYPSSE-HAHDFKILSA-N	422.246	3.061	30	40	HGEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)c(C)c1)CCC3	9964518	OOXGIBZANNDSKV-UHFFFAOYSA-N	423.563	3.394	30	40	HGEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1	12324016	ZJAYKBFBYQUNRN-GOSISDBHSA-N	408.483	3.272	30	40	HGEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1	13162861	XGTLWEULLYKMDW-OAQYLSRUSA-N	423.513	3.400	30	40	HGEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(Cl)cc2)cc1	15920063	UNHUMNAGRKUOKC-GOSISDBHSA-N	401.846	3.309	30	40	HGEB	
C=CCOc1ccccc1CN1CCN(c2ccccc2[C@H](O)c2nccn2C)CC1	19291351	NEMXTKGSYOJBQM-DEOSSOPVSA-N	418.541	3.389	30	40	HGEB	
COc1cc(C#N)ccc1Oc1ccc(NC(=O)c2c(C)c(C)nn(C)c2=O)cc1	89556293	KJFXFWCYDJWSRO-UHFFFAOYSA-N	404.426	3.322	30	40	HGEB	
CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCC(=O)OC	409062482	VMQWGNYBIOTRST-CIAFOILYSA-N	412.471	3.067	30	40	HGEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccccc1	3563068	INHOQUQQVJDPPD-UHFFFAOYSA-N	406.467	3.437	30	40	HGEB	
COc1ccc(N2CSc3nc(-c4cccc(OC)c4)c(C#N)c(=O)n3C2)cc1	13690549	WLCGTVLLGORREQ-UHFFFAOYSA-N	406.467	3.326	30	40	HGEB	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(N3CCCCC3)[nH]c(=O)c21	20673963	OYGSXAVWEYXYRN-SFHVURJKSA-N	406.486	3.333	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F	33936471	DNONYFKEVARLFG-LWLIDHTLSA-N	415.461	3.392	30	40	HGEB	
COC(=O)c1[nH]c2ccc(Cl)cc2c1/N=C(\O)[C@@H](C)N1CCC2(CC1)OCCO2	82050233	SISVREVYAHIVQJ-GFCCVEGCSA-N	421.881	3.423	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318060	UZSOSKUMFLYYIG-CQOSDQHZSA-N	400.525	3.219	30	40	HGEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3)C2)c1	226077615	QMTOYGYAEYMRNK-OAHLLOKOSA-N	403.891	3.251	30	40	HGEB	
CCOS(=O)(=O)CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]12C	263611963	XRKNWTZSYZQKIU-ZJGVECAJSA-N	424.559	3.406	30	40	HGEB	
C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)cc1	408627679	ORDMXKVDZOHNQG-UHFFFAOYSA-N	424.906	3.318	30	40	HGEB	
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(N)=O)cc2)C1=O	409001348	PGTPFWUAZNZLAU-NDENLUEZSA-N	420.465	3.045	30	40	HGEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1cccnc1	4292291	NKKSRLCWAXJGAR-INIZCTEOSA-N	412.515	3.474	30	40	HGEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OC(C)C)cc2)C1	4419101	IXGLOLDQISFILL-QGZVFWFLSA-N	421.497	3.381	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl	4973852	FGRKODYQSHCAPA-KRWDZBQOSA-N	413.301	3.000	30	40	HGEB	
CCOC(=O)CNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N	16682807	CQOITUSIYWTJKZ-UHFFFAOYSA-N	413.377	3.003	30	40	HGEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccn2)C1	19014224	JKAXWMJSKHWITB-AREMUKBSSA-N	410.521	3.328	30	40	HGEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1	36628705	JTSXBUFKYAMRPD-RMKNXTFCSA-N	404.426	3.281	30	40	HGEB	
Cc1cc([N+](=O)[O-])ccc1N=C1NC(=O)/C(=C\c2cccc(OCC(=O)O)c2)S1	408749229	LUXSCGCWZRXYJN-CXUHLZMHSA-N	413.411	3.258	30	40	HGEB	
COCc1ccc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	585294466	RSLXYTKJBVHOTG-NRFANRHFSA-N	404.474	3.953	30	40	HGEB	
Cc1ccc(COCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	1857775611	BYDKHCQUUJQKLC-UHFFFAOYSA-N	408.516	3.259	30	40	HGEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1	4926421	PTJVNXNWNMFMQF-UHFFFAOYSA-N	404.176	3.024	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1cccc(OC)c1	5163397	XOKJSDBKMHOCIT-XSFVSMFZSA-N	420.491	3.470	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1	5445177	QQTFBAXCAVVIPI-SELCWUDQSA-N	402.853	3.462	30	40	HGEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	9242600	BANTZRXWPPODQG-SFHVURJKSA-N	410.382	3.463	30	40	HGEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	11907341	WDQRXGVJHDSWRA-CCSFRMMVSA-N	420.478	3.353	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)c1	55723856	MQPXCRMULDOEIE-QGZVFWFLSA-N	400.500	3.291	30	40	HGEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	101288221	NDRHKOYNIPQXBC-WOOAAIBNSA-N	412.511	3.296	30	40	HGEB	
Cc1cccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	101310602	KNKMQQAOBZJTDP-JDGZLABWSA-N	400.525	3.219	30	40	HGEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859940	XTVOTMIKNNFGTC-DLBSFMOSSA-N	414.439	3.257	30	40	HGEB	
COC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1	169305000	KZKKWYQBWMMMGH-DZEYFGKKSA-N	416.433	3.120	30	40	HGEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	218116263	WZFTZBJSZUIYCE-BJLQDIEVSA-N	419.886	3.361	30	40	HGEB	
C#CCOc1c(Cl)cc([C@@H]2NC(=S)NC(C)=C2C(=O)OCC)cc1OCC	408820363	XENMAZNEJMLRHW-INIZCTEOSA-N	408.907	3.107	30	40	HGEB	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCC(NC(=O)c2ccccc2)CC1	11101590	MDQFPCLBFOUUKX-OAHLLOKOSA-N	410.905	3.433	30	40	HGEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(C4CCCCC4)CC3)C(=O)O[C@@H]1C2	20611909	SCGHGLMSEZUDQE-KAVBHCITSA-N	416.606	3.464	30	40	HGEB	biogenic
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102799960	ADCHSNNWYTYDIP-FPUHYBSFSA-N	408.410	3.196	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)c(OC)c1	102933285	CVVITORYHGNLDO-YDJIHCHBSA-N	411.454	3.080	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccncc2)cc1)S(=O)(=O)c1ccccc1	224372780	VHAYTSCXDUZSQJ-UHFFFAOYSA-N	407.495	3.393	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	226662840	YRFQQLVZCFAHQD-ISPNGSJESA-N	402.406	3.032	30	40	HGEB	
N#Cc1ccc(N[C@@H]2CCCN(C(=O)NCc3ccc(OC(F)F)cc3F)C2)nc1	1675259952	UXHMMBMTAULZNL-OAHLLOKOSA-N	419.407	3.480	30	40	HGEB	
CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)sc2c1CCN(C)C2	2292457	WDWARICSDFMDCS-AWQFTUOYSA-N	419.459	3.286	30	40	HGEB	
CCCCN1C[C@H](C(=O)Nc2ccc(C(=O)Nc3ccc(C#N)cc3)cc2)CC1=O	10462097	VVVPZGDXCSCCDB-GOSISDBHSA-N	404.470	3.398	30	40	HGEB	
N#CCCN(CCC#N)Cn1nc(-c2cccs2)n(C[C@@H]2CCCO2)c1=S	25286529	RPSWXUZSBMNZRX-HNNXBMFYSA-N	402.549	3.408	30	40	HGEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccc(F)cc2)c2ccc3[nH]c(=O)[nH]c3c2)c1	72290514	XGGYNLPCTHEQNX-UHFFFAOYSA-N	422.441	3.262	30	40	HGEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(F)ccc21	100875368	YHPZBMAQSKVQEN-XDOYNYLZSA-N	400.431	3.242	30	40	HGEB	
CN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	101062487	VUJAYWXALIEEBL-DPEHCCBOSA-N	417.215	3.409	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)[C@@H]1C[C@H]31	169306371	TTXFRXHXLOPRKT-IVVZWGGTSA-N	421.384	3.381	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc(CC)cc2)cc1)S(C)(=O)=O	223924365	ILBKJWCKTWRIFM-UHFFFAOYSA-N	402.516	3.010	30	40	HGEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCCOC)c3ccccc23)C1=O	409138955	KKODCCAPIAZTNI-PDGQHHTCSA-N	413.499	3.016	30	40	HGEB	
CC(C)(C)NS(=O)(=O)C1(CNc2cc(Br)ccc2C#N)CCC1	1651409455	YYJSEZIUTAVANJ-UHFFFAOYSA-N	400.342	3.373	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	707247	VRLKODFHMHKDIM-QQNJPBSNSA-N	423.424	3.165	30	40	HGEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc(F)cc1)(OCC(F)(F)F)C(F)(F)F	5473380	BDKHSPKJTATPNL-CYBMUJFWSA-N	406.254	3.348	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)s1)C1CC1	8392188	QHHAPBWUCQJQKZ-NSHDSACASA-N	401.517	3.434	30	40	HGEB	
N#Cc1c(N)nc(N2CCC[C@H](O)C2)c(C#N)c1[C@H](C#N)Cc1ccc(F)cc1Cl	12900387	VVOGDOXCMLHAHO-ZFWWWQNUSA-N	424.867	3.011	30	40	HGEB	
N#Cc1cc(Cl)ccc1S(=O)(=O)N1CCC[C@H](c2nnc3n2CCCCC3)C1	95402852	VFABQUAMLRCZQL-AWEZNQCLSA-N	419.938	3.098	30	40	HGEB	
CC(C)(C)OC(=O)NC[C@H](CC#N)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2	95444237	YNYLCFCDKQXJNW-IHVVCDCBSA-N	408.838	3.432	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccnc1	102492843	ZAHAAWXPDZENMW-MRJHHRETSA-N	423.513	3.162	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(OC)cc1	102805658	SANGNKNOWHRHGC-NHFXJNLRSA-N	411.454	3.162	30	40	HGEB	
COC(=O)c1ccc(/N=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c(C)c1	408856997	KFGDMCAXCVQRLW-QFEZKATASA-N	419.481	3.346	30	40	HGEB	
COc1ccc(C(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccccc2)cc1	408894568	IRSLQYUVAPJXLK-PXLXIMEGSA-N	410.451	3.227	30	40	HGEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OCC)c1OCc1ccccc1F	409067309	QDAIRXYHGZXHAL-UHFFFAOYSA-N	424.428	3.281	30	40	HGEB	
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@]12C	1569978405	BJOXAEQUGXVKND-RQRPNVSNSA-N	400.446	3.042	30	40	HGEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	4427142	CVOMWTPFVYKXFD-HVESIFNPSA-N	403.793	3.376	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c1	5799877	SIGFTWRIMNMFQM-LFVOPCPISA-N	414.889	3.332	30	40	HGEB	
C=CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OC	6022459	NOIWJGLCZSNLON-JYRVWZFOSA-N	411.277	3.129	30	40	HGEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccnc1	13720349	DWZRFANWJYPTPR-HXUWFJFHSA-N	404.470	3.093	30	40	HGEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccco2)NC1=O)c1ccc(Br)cc1	16713210	FBOHFJOUYBUTLI-UHPUNMKFSA-N	406.261	3.237	30	40	HGEB	
O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc([N+](=O)[O-])cc1	16739651	LKALPKNKLUZEGO-BYOCQCMUSA-N	423.454	3.210	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)C1CC1	18038277	LPPFMCMQFRAXMS-WWTZIWLLSA-N	405.328	3.005	30	40	HGEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)CCNC(=O)c1ccco1	23660559	IWBRYBRMAHHHEU-UHFFFAOYSA-N	407.220	3.038	30	40	HGEB	
CCOC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	33683161	IOQDMKCIFMFHBV-UWVJOHFNSA-N	423.223	3.140	30	40	HGEB	
C/C(=N\OCc1nc2c3c(C)c(C)n(CCN(C)C)c3ncn2n1)c1ccccc1	35804772	VHPPSPVYJJHOOW-WGOQTCKBSA-N	405.506	3.198	30	40	HGEB	
C/C(=N/NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1Br	38374638	URGJKUVAHIAMMT-BOPFTXTBSA-N	412.265	3.368	30	40	HGEB	
C#CCn1/c(=N\C(=O)c2ccc3nccnc3c2)sc2c(OC)ccc(OC)c21	100875979	DEXADMHTBSWNON-DARPEHSRSA-N	404.451	3.038	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(CC)cc1	102009031	YIFMTEOMTVBMDG-CFSSXQINSA-N	411.498	3.425	30	40	HGEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccccc3)[C@@]2(C=O)NC(=O)OC(C)(C)C)cc1	225634460	VHOKFUOHKAMLTC-CNNODRBYSA-N	415.511	3.397	30	40	HGEB	
Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc3c(c2)OCO3)c1	408734732	CRPOHGTXNOKNNC-DNTJNYDQSA-N	409.793	3.585	30	40	HGEB	
C#CCN1C(=O)S[C@H](Cc2cc(OCC)c(OCC)cc2Br)C1=O	1409404	HATGYIZCSYTOPY-OAHLLOKOSA-N	412.305	3.486	30	40	HGEB	
COC(=O)c1cccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c1	9042034	FAHBJMQIELCWFI-UHFFFAOYSA-N	420.450	3.238	30	40	HGEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCN(Cc4ccccc4)CC3)C(=O)O[C@@H]1C2	20111359	GYITWWJGOHLJSX-SDLUQVTBSA-N	424.585	3.331	30	40	HGEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N[C@@H](c1ccccc1)c1nccn1C	22261283	IAHZRIUFYQHIOW-LPHOPBHVSA-N	412.453	3.345	30	40	HGEB	
CCOc1ccc(N2/C(=N\C(=O)C(CC)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32505339	XPPUTHFBNJMULR-UOOAFGRTSA-N	410.561	3.123	30	40	HGEB	
COc1cc(SC)ccc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35436245	CGOZAZVBOXFMEJ-UHFFFAOYSA-N	419.528	3.140	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	102878693	VNKZBENTLJZTIX-WOOAAIBNSA-N	410.426	3.361	30	40	HGEB	
Cc1c(C#N)c(O)n(CCO)c(=O)c1/N=N/c1ccc(Cl)c(C(=O)OC(C)C)c1	108423582	OTNRNVGTJOYSPQ-GHVJWSGMSA-N	418.837	3.360	30	40	HGEB	
CCC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OC)C(F)(F)F	2191729	XJBHKFGDYYYTGN-FVMDXXJSSA-N	403.426	3.114	30	40	HGEB	
CC(=O)Nc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1	2630394	CYFGPSIOHPKTHD-BLXMRYOQSA-N	416.384	3.048	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(\O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	6785370	HUCQFNJLMPYIQD-LCPUNJGISA-N	423.469	3.358	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	6813633	PAOQQJUASGUSML-PBHICJAKSA-N	414.439	3.414	30	40	HGEB	
N#Cc1ccccc1OCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1	12393184	ZFYVIIIOBYXCHO-UHFFFAOYSA-N	403.404	3.300	30	40	HGEB	
C[C@H]1CCCC[C@H]1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(C#N)cc1	15396056	CRGBQEFEJRYLLU-LAUBAEHRSA-N	411.527	3.448	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	102677172	OJEXABLRYPURKZ-QZDOXPCSSA-N	414.552	3.311	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1	102872565	ATCASNJNRNGUMU-WOOAAIBNSA-N	413.905	3.499	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)o1	250468670	OXJCVGYGKLKXDB-WSDIAFJBSA-N	404.422	3.264	30	40	HGEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2C)cc1	408587239	DYVSMOSTYAAEOU-QMLOXAIHSA-N	415.493	3.490	30	40	HGEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C(SCC(=O)O)C(=O)c3ccccc32)c1	937079	PPLCZNMWAXZCTP-LTGZKZEYSA-N	415.492	3.379	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccccc1F	4944980	DKUMHQCGNVVKDI-JLBUNGTFSA-N	415.461	3.392	30	40	HGEB	
C/C(Cl)=C/Cn1c(N/N=C(\C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	8396656	LNZYYIGCTRTTPX-GYVVZKRYSA-N	421.288	3.055	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(OC)cc1	16700361	CMETWSUYYPYMEF-FQEVSTJZSA-N	411.454	3.237	30	40	HGEB	
COc1ccc(/C=N/N2C(=O)CSC2=S)cc1COc1ccc2c(c1)OCO2	36611940	CFPMPMAKOGVSRT-DNTJNYDQSA-N	416.480	3.197	30	40	HGEB	
N#CC1(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)CCCCC1	48275181	LNRZXPSBTFNAJD-UHFFFAOYSA-N	411.527	3.147	30	40	HGEB	
Cc1ccc(N2/C(=N\C(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318066	HSKOZGSSGZKFSY-YTCPRFGJSA-N	414.552	3.148	30	40	HGEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)ccc1O	795071	BUYQAEINGYVCSH-IFXJQAMLSA-N	413.426	3.141	30	40	HGEB	
C[C@H](Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N	4760983	SMWOXSGVBOLIOP-HNNXBMFYSA-N	419.510	3.059	30	40	HGEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccncc1	5799422	MNSAJYOVKWOIFA-MRJHHRETSA-N	423.513	3.244	30	40	HGEB	
CC(C)(C)c1ccc(O)c(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)c1	24928891	SDVFBHLUTBKLDZ-UHFFFAOYSA-N	401.488	3.134	30	40	HGEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	795060	PSSXCQKMTIDQLE-KUHUBIRLSA-N	413.426	3.054	30	40	HGEB	
N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ncc(C(F)(F)F)cc1Cl	3271758	NUEPRZGJVZDQFP-UHFFFAOYSA-N	413.739	3.186	30	40	HGEB	
Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1O	4179528	IWPLILDSXYDRFZ-HYARGMPZSA-N	405.462	3.463	30	40	HGEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	9186399	NSCYQMJMULWTQX-NGSWGXEISA-N	424.906	3.394	30	40	HGEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1	18022858	WUHQIMMBJVCTEL-HXUWFJFHSA-N	401.422	3.264	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1	19938545	UOQCYYOJZRULBG-NRFANRHFSA-N	421.497	3.176	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	33936427	VYDRJZSBHAVLJT-LOTHZSBOSA-N	403.500	3.233	30	40	HGEB	
N#Cc1ccccc1COc1ccc(Br)cc1[C@@H]1CC(=O)N=C2NC=NN21	38202546	UTPNGNFXUTWIRL-INIZCTEOSA-N	424.258	3.076	30	40	HGEB	
O=C1[C@@H](C(O)(C(F)(F)F)C(F)(F)F)CC[C@@H]1C(O)(C(F)(F)F)C(F)(F)F	59365267	NVMISAZNGOTJHN-IMJSIDKUSA-N	416.158	3.293	30	40	HGEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cn(C)c3ccccc23)[C@@H]1c1cccs1	102748995	NEFFNCMCAABGLQ-WOOAAIBNSA-N	409.511	3.223	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)C(=O)NC1=S	231276426	PWTFVENQDNGKOC-UKTHLTGXSA-N	417.830	3.321	30	40	HGEB	
N#Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408529097	CADGTEUUHXLCQA-HNNXBMFYSA-N	400.316	3.179	30	40	HGEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	408990130	MSJPHFYXBQJWTM-GZTJUZNOSA-N	421.478	3.046	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1	3631404	YGGBAFNELBVTAM-LSKLOWJMSA-N	401.434	3.002	30	40	HGEB	
COc1ccc2ccc(OC)c(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)c2c1	4544235	VWHJBZGIZIJXKA-WYMPLXKRSA-N	411.437	3.069	30	40	HGEB	
CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1	5369924	GDFANZOIQAAIPC-PQKGRCELSA-N	407.344	3.251	30	40	HGEB	
Cc1cc(C)c(C#N)c(SCC(=O)c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)n1	5642081	JTNNXLHKPABDRW-INIZCTEOSA-N	417.556	3.323	30	40	HGEB	
CCOC(=O)N1CCc2c(sc(NC(=O)Cc3ccc4c(c3)OCO4)c2C#N)C1	9521535	YIGSFIVLTNVAQV-UHFFFAOYSA-N	413.455	3.044	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)C1CC1	15894403	QDFKUIGHNAKBKK-BCJLPTRNSA-N	405.328	3.005	30	40	HGEB	
COc1ccc(/C=C2\Oc3c(CN4CCOCC4)c(O)cc(C)c3C2=O)c(OC)c1	20589049	RILSZSVOKUOBQY-JAIQZWGSSA-N	411.454	3.166	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	32505044	HJZGVHXVAYMZNA-QURIBOAPSA-N	420.478	3.497	30	40	HGEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	33936487	HMMWGANUGLDPOE-PSZVPEGOSA-N	403.500	3.314	30	40	HGEB	
NC(=O)c1ccccc1OCC#CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1	90610525	LXZRHRCPWGQBKC-UHFFFAOYSA-N	410.901	3.449	30	40	HGEB	
C=CCN(Cc1ccc(C(=O)NCCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224484530	MJMDUHCDBDUVAU-UHFFFAOYSA-N	402.516	3.212	30	40	HGEB	
C=CCOc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409355603	DLHLXGADTGMBPH-UHFFFAOYSA-N	400.232	3.312	30	40	HGEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	5898144	OBCKJZHOVZPCIP-ZDLGFXPLSA-N	414.410	3.271	30	40	HGEB	biogenic
N#Cc1c(CCCNC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)n[nH]c1N	6657914	SNSGAERUPDNDEF-UHFFFAOYSA-N	411.469	3.079	30	40	HGEB	
COc1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N(C)C	13693845	PWGADRYZIRDMCN-UHFFFAOYSA-N	412.471	3.084	30	40	HGEB	
C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)N(CCC#N)CCC#N)o1	22471474	RQGSXPCARYGWAJ-CYBMUJFWSA-N	403.439	3.097	30	40	HGEB	
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	31163280	OFLJOIFZMITSOL-CHEWIWEYSA-N	410.422	3.022	30	40	HGEB	biogenic,in-vitro
N#C[C@H](C(=O)c1ccc(I)cc1)c1nnc2n1CCCCC2	35426734	GRFJNUBTFVWWKR-CYBMUJFWSA-N	406.227	3.099	30	40	HGEB	
C=CCn1c(Cc2ccc(Cl)cc2)nnc1[S@@](=O)CC(=O)Nc1ccccc1	35683087	HJKCELSFWPPMOG-MUUNZHRXSA-N	414.918	3.455	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(N(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40267336	UDBVKHOCNFKDMT-UHFFFAOYSA-N	400.460	3.001	30	40	HGEB	
CCOc1ccc(N2C(=O)C[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2=O)cc1	100191352	UFSIXBAFNSJQEQ-NRFANRHFSA-N	403.482	3.275	30	40	HGEB	
C/C(=N\c1cnn(Cc2ccc(Cl)cc2Cl)c1)c1c(O)[nH]c(=O)sc1=O	101406653	MKRXTZMCAOYZSQ-DNTJNYDQSA-N	411.270	3.195	30	40	HGEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(OC)c2)n(C)c1=O	101462256	WPMPBWDWPLWGNM-UHFFFAOYSA-N	411.506	3.027	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(O)cc2)c(C)c1	102488749	ORKLHTJWZYYNHX-MRJHHRETSA-N	424.497	3.083	30	40	HGEB	
C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl	107703958	XJBVBCFGGZDJJT-GDNBJRDFSA-N	416.817	3.377	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCc2ccccn2)cc1)S(=O)(=O)c1ccccc1	224372630	IMCPIHQGTAHYIW-UHFFFAOYSA-N	407.495	3.393	30	40	HGEB	
COC(=O)c1ccccc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)o1	250465794	NGEVNSMGKYTOGQ-CKJDRGNDSA-N	416.433	3.120	30	40	HGEB	
CCc1nnc(S)n1/N=C/c1ccc(OCC(=O)Nc2ccccc2)c(OC)c1	408875259	IFJBHQVMZKXSTD-CIAFOILYSA-N	411.487	3.038	30	40	HGEB	
O=C1Oc2ccccc2C(=O)/C1=C\NC1CCN(C(=O)c2cc3ccccc3[nH]2)CC1	1547200880	NJLCKQXYOLGWMP-NBVRZTHBSA-N	415.449	3.048	30	40	HGEB	
C[C@@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(CC(=O)Nc1ccc(C#N)c(Cl)c1)C2=O	2663187	OMZVQJSWUUBMQU-MPBGBICISA-N	402.882	3.287	30	40	HGEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OC(=O)c3cccs3)c(OC)c2)C1=O	3579475	TVAVDSPTMFUIEI-YBCYLVPRSA-N	401.444	3.030	30	40	HGEB	
CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c1	5632298	UTXFKSYZHGHHAM-UHFFFAOYSA-N	404.451	3.242	30	40	HGEB	
C[C@@H]1Oc2c(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cccc2[C@@H]1C	14116679	ZCYSZGHOUBRBAI-KGLIPLIRSA-N	413.499	3.294	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	102726011	VVYVECJEBJVPHD-LFVOPCPISA-N	422.872	3.444	30	40	HGEB	
CCOc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2)ccc1OCC#N	408988002	ZTPYCRGXPRVNCC-HXUWFJFHSA-N	422.510	3.419	30	40	HGEB	
CN1C(=O)/C(=C\c2cccc(O)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409167287	IEGLKHAOGIQLFE-NMSSZPRHSA-N	423.494	3.098	30	40	HGEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc2c(c1)OCO2)OCCO3	1355016	DZEDPMLDKAIJTJ-UHFFFAOYSA-N	421.434	3.337	30	40	HGEB	
N#CCCN(C(=O)CSc1nnnn1-c1ccc(Cl)cc1)c1ccc(F)cc1	3536744	MXISOQMPFGQCGJ-UHFFFAOYSA-N	416.869	3.494	30	40	HGEB	
COc1ccc([C@@H]2NC(=O)C(O)=C2C(=O)c2ccc(Br)cc2)cc1OC	6282449	DWRQKPPKOBSATO-INIZCTEOSA-N	418.243	3.332	30	40	HGEB	
C[C@@H](Nc1cccc(S(=O)(=O)NCc2ccco2)c1)C(=O)Nc1cccc(C#N)c1	12771463	JJKQZUWUKKVOQT-OAHLLOKOSA-N	424.482	3.069	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(OC)c1	13123971	MGVQZZKOCOWQQC-HXUWFJFHSA-N	411.454	3.319	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(OC)cc3)n3c2CCC3)cc1	17247908	GTVZKOOYETXYAK-UHFFFAOYSA-O	420.489	3.213	30	40	HGEB	
C[C@H](C(=O)Nc1ccccc1C#N)N(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1	27297738	IYZMLFHEYHZEHM-CQSZACIVSA-N	418.419	3.309	30	40	HGEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)c1ccc(OC)cc1	34895685	SJKQAMQDMZSERG-UHFFFAOYSA-N	422.510	3.378	30	40	HGEB	
CC(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccc(Br)cc1	38899505	SJTVUAFWOXJZPZ-INIZCTEOSA-N	404.264	3.020	30	40	HGEB	
O=C(Nc1cccc(C#Cc2cccs2)c1)N1CCN(C(=O)[C@H]2CCCO2)CC1	40104563	MIVMXCKGUTZFMC-HXUWFJFHSA-N	409.511	3.003	30	40	HGEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)cc1	408552268	KXCIIQBELIXBMN-UHFFFAOYSA-N	415.298	3.475	30	40	HGEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N(CC)CC)cc2)C1=O	409087831	ZXCSHFZUQYJDFO-SSZFMOIBSA-N	402.516	3.491	30	40	HGEB	
CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409366376	QVQAXQYLFVBRBJ-HNNXBMFYSA-N	418.453	3.372	30	40	HGEB	
COc1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1OC	4199612	OILQDIVGDGBIQM-OEAKJJBVSA-N	407.478	3.013	30	40	HGEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(OC)c([N+](=O)[O-])c2)c2cc(Cl)ccc21	5427636	OLVBSKSOQOBAAU-FQEVSTJZSA-N	416.817	3.250	30	40	HGEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCO)cc1OC	12111592	YTDJWVBPGAVNBY-OAQYLSRUSA-N	421.449	3.212	30	40	HGEB	
N#Cc1c(N2CCOCC2)nc(N2CCCCC2)c2c1CCN(C1CCCCC1)C2	13116311	LMHRUVOWZDZKLT-UHFFFAOYSA-N	409.578	3.471	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(OCC)c2)S(C)(=O)=O)c1	22399319	BMHSRKFWGGADRY-UHFFFAOYSA-N	404.488	3.055	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	32507657	FEZXEEHYVPCLED-LMCNMRDDSA-N	416.952	3.140	30	40	HGEB	
C=CCN(C(=O)CN1C(=O)N[C@]2(CCCC[C@@H]2C)C1=O)c1nc2c(s1)CCCC2	36835238	FHHUXGDUUVSMAG-QKKBWIMNSA-N	416.547	3.042	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(O)cc2)c(C)c1	102488755	ORKLHTJWZYYNHX-JBCNATCCSA-N	424.497	3.083	30	40	HGEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1ccccc1	409363068	SVJLKYJWOHXFIC-UHFFFAOYSA-N	416.393	3.472	30	40	HGEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)NC4(CCCCCC4)C3=O)c2C#N)C1	3320186	MYMJFAJBIJGBIH-CYBMUJFWSA-N	414.531	3.328	30	40	HGEB	
CN1C(C(=O)c2ccccc2)=C(NC(=O)c2ccccc2)c2ccccc2S1(=O)=O	4166422	TTZKVTPPBQNURN-UHFFFAOYSA-N	418.474	3.302	30	40	HGEB	
COc1ccc(CNC[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)cc1OC	12661369	KVOCPNUEOLEVNM-AGKVVVLISA-N	415.530	3.319	30	40	HGEB	biogenic
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ncnc(N)c2[N+](=O)[O-])o1	13306234	TVTYIGFKBSQIAN-NUGSKGIGSA-N	404.390	3.167	30	40	HGEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OC(C)C	96193665	JRJGYCRCOZCPBJ-WZUFQYTHSA-N	401.200	3.403	30	40	HGEB	
CC(C)c1ccc([C@H]2C3=C(Nc4c2c(=O)n(C)c(=O)n4C)c2ccccc2C3=O)cc1	100416087	XCDDTEUAFJAIOR-SFHVURJKSA-N	413.477	3.372	30	40	HGEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102491382	UIJDIUKXRNGSGY-HVESIFNPSA-N	402.366	3.011	30	40	HGEB	
COc1cc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)ccc1O	102928967	OFGHSPHECQFOHL-MUMUDSPHSA-N	415.467	3.063	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)cc1	220340210	PSGDMDAQPJIJFD-MRXNPFEDSA-N	418.515	3.362	30	40	HGEB	
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	408733237	GWVNSBLJTOQELF-QQNJPBSNSA-N	404.425	3.308	30	40	HGEB	
Cc1sc(N/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c(C#N)c1C	1015565	JJKUALHVVGCEMT-RIYZIHGNSA-N	400.460	3.119	30	40	HGEB	
C=CCn1c(SCC(=O)c2ccc(O)cc2O)nnc1-c1ccc([N+](=O)[O-])cc1	3555080	CGUVUDDBXVFOMO-UHFFFAOYSA-N	412.427	3.426	30	40	HGEB	
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1	4301929	PHILOYGRVPIFGY-UHFFFAOYSA-N	402.454	3.494	30	40	HGEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O	4699874	LNEVBZBERCIJJT-DVCONVQISA-N	401.463	3.102	30	40	HGEB	
C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1cccc(C(=O)OCC)c1	4827162	ZZHXOIJSVIYUCN-IBGZPJMESA-N	421.453	3.215	30	40	HGEB	
Cc1cccc(OCC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)c1	5282051	KRPVOIGLSBNHAP-UHFFFAOYSA-N	421.453	3.487	30	40	HGEB	
N#Cc1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc2c1CCCC2	10186979	ZACVGIBKMYYXTO-AWEZNQCLSA-N	421.569	3.352	30	40	HGEB	
C[C@@]1(c2ccccc2Cl)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2C#N)C1=O	13147713	SQWMHPVAWDOYRT-IBGZPJMESA-N	417.252	3.271	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCc1cc(=O)oc2cc3c(cc12)CCC3	17223847	IFCILPLAKDZFIT-UHFFFAOYSA-N	418.449	3.135	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1	20229585	DMCNJSXFFJEQLL-OAQYLSRUSA-N	421.497	3.176	30	40	HGEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/C=C2/N(C)c3ccccc3C2(C)C)cc1	24576336	CJNGINLMODYGMT-STHOXOPSSA-N	412.515	3.221	30	40	HGEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1	32639528	WPVDHIQTDORWPW-YKHTYXQRSA-N	400.953	3.378	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc(Br)c1	102877618	NMMTVVGUWRRAEY-IDTYTIONSA-N	406.232	3.110	30	40	HGEB	
O=C(O)c1ccc(COc2ccccc2C=Nn2c(O)nc3ccccc3c2=O)cc1	409345644	MODSLZIFOTXGML-UHFFFAOYSA-N	415.405	3.262	30	40	HGEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1cccc(Br)c1	1431730	HNSIDVZMPHDCHW-ZDUSSCGKSA-N	416.275	3.026	30	40	HGEB	
CCOc1ccc(-n2c(SCC(=O)N(C)CCC#N)nc3ccccc3c2=O)cc1	2651560	QOCZDMMTLOXGLP-UHFFFAOYSA-N	422.510	3.249	30	40	HGEB	
C=CC[C@@]1(CO)C[C@@H](OC(=O)CC)[C@@H]2[C@H](CC=C3CC4(CC[C@]32C)OCCO4)[C@H]1O	4831330	AKACFWMKYJMPSU-SBKCHCFVSA-N	420.546	3.123	30	40	HGEB	
CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]cn1	9356384	SLLNQSLHRLPHFJ-LJQANCHMSA-N	421.545	3.422	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(CC)cc1	17088911	YIFMTEOMTVBMDG-VIZZQPHQSA-N	411.498	3.425	30	40	HGEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)CC)CCO1	19498989	CKRWZTPZYRFEAS-DEOSSOPVSA-N	410.489	3.345	30	40	HGEB	
COc1ccccc1[C@@H]1N[C@H](c2ccccc2OC)[C@]2(C#N)C(=N)OC(=N)[C@]12C#N	36351264	SCHPPGPABPIECI-VVIORFSUSA-N	401.426	3.094	30	40	HGEB	
CCCCCCCCN1N=C(C(C)(C)C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	101463632	WIWSGISGVXMXCJ-UHFFFAOYSA-N	402.543	3.016	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\[nH]c(=O)/c(=C\c2cccc(OCc3cccc(C#N)c3)c2)s1	101720196	QJTFKJXYOOPXCS-OQQHTXQFSA-N	418.518	3.112	30	40	HGEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(OC)c(OC)c1	102512427	SDHLOZWTCVFOQX-WOOAAIBNSA-N	415.442	3.063	30	40	HGEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	222281650	NHCBRCUYEZDDCQ-SGYCJZMRSA-N	421.409	3.395	30	40	HGEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1cccs1	4965240	PYTHHLZJGRHURR-QGZVFWFLSA-N	416.503	3.425	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1ccc(Br)cc1	6786371	IXWVWSRTJUCKPP-HNNXBMFYSA-N	406.232	3.267	30	40	HGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CC(=O)Nc1ccccc1C(F)(F)F	7267796	ZZVPWQBEGUOVSC-ZDUSSCGKSA-N	404.392	3.475	30	40	HGEB	
CCCN(CC(=O)Nc1cc(Cl)ccc1C#N)Cc1nc2ccsc2c(=O)[nH]1	10088228	JLNRNFWFALOXJE-UHFFFAOYSA-N	415.906	3.360	30	40	HGEB	
COc1cccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)c1	13732580	DEGSZDDTRIZZRD-OAQYLSRUSA-N	419.481	3.316	30	40	HGEB	
C=CCN1CCN(C(=O)COC)C[C@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391014	PRRFDEFFFFSQPF-QFIPXVFZSA-N	422.525	3.024	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	102888663	KKKGATNDSCVBMX-MRJHHRETSA-N	424.497	3.164	30	40	HGEB	
CN(C)C(=O)c1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)ccc1F	604418530	LEPWNCDXKLRFHH-UHFFFAOYSA-N	422.485	3.368	30	40	HGEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCC[C@H](C)C2)c(C(=O)OCC)c1C	6049399	DICRCIZQCNEXPZ-ZDUSSCGKSA-N	408.520	3.246	30	40	HGEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCCCO2	9459946	DWMWNXRRBDHLFQ-HXUWFJFHSA-N	421.497	3.321	30	40	HGEB	
C=CCOc1ccc(C(=O)N2CCN(CC(=O)Nc3c(C)cccc3C)CC2)cc1	12924605	NFUUQGBJUSKOIV-UHFFFAOYSA-N	407.514	3.265	30	40	HGEB	
O=C(COC1CCCCC1)Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1	40140721	HXDDULGWSNLSDV-UHFFFAOYSA-N	407.536	3.225	30	40	HGEB	
CCCCCCCCCCN(CCOCCOCCO)C(=O)CCCC(=O)O	100924197	XBZOFPHRFHNJFV-UHFFFAOYSA-N	403.560	3.236	30	40	HGEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(C)=O)c2)s1	222913460	XNVNRNLEPCEPDF-UHFFFAOYSA-N	416.575	3.297	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccccc1	225633810	XXPZGEDOCRPOSH-BBTUJRGHSA-N	401.484	3.089	30	40	HGEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCCO3)nnc1-c1ccncc1	9672029	FWQJQJFALRBJIF-UHFFFAOYSA-N	423.498	3.418	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1	12418254	IYHMIKIPMUXVBP-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccccc2)C[C@@H](C)O1	12602674	JMTMILMEJLDPET-ZIFCJYIRSA-N	415.497	3.167	30	40	HGEB	
COc1ccc(/C=N/NC(=S)NC2CCCCC2)cc1CN1CCSCC1	17087490	PTFNPIVNKNDCNH-KGENOOAVSA-N	406.621	3.375	30	40	HGEB	
N#CCCN(C(=O)CN1CCN(C/C=C/c2ccccc2)CC1)c1ccc(F)cc1	22789926	XFXSAEQTUSKAKU-XBXARRHUSA-N	406.505	3.403	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)cc1	24606482	AMIAPVPAHAGIIA-HNNXBMFYSA-N	406.529	3.352	30	40	HGEB	
CS[C@H]1C(C(=O)c2ccccc2Cl)=C(CC(=O)O)C(=O)N1C[C@H]1CCCO1	62716386	SGLCAHQIGTXFLP-WYRIXSBYSA-N	409.891	3.004	30	40	HGEB	
COc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2N2CCC(C(N)=O)CC2)c(OC)c1	100332802	CRXIABHGPCQTSD-YDZHTSKRSA-N	412.446	3.064	30	40	HGEB	
Cc1ccc(S(=O)(=O)O[C@H]2CCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	104087715	MIHIJVTXAJWZIP-KDURUIRLSA-N	410.513	3.335	30	40	HGEB	
C=CCNc1nc([C@]2(C)C[C@@]3(C[C@H](COCCCCC)OC3=O)C(=O)O2)cs1	4112352	DBUYRAXJGMLGTE-VOBQZIQPSA-N	408.520	3.412	30	40	HGEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	6198503	FRNFTWIFOHVCJQ-WOOAAIBNSA-N	400.425	3.338	30	40	HGEB	
COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1	8654650	TUTCMTVKNCIHFI-UHFFFAOYSA-N	422.441	3.096	30	40	HGEB	
N#Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)c(Cl)c2)c(=O)[nH]c1=O	8781650	SHBLUZAJDXQMIY-UHFFFAOYSA-N	408.723	3.257	30	40	HGEB	
COc1cc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3ncnn32)cc(OC)c1OC	9303891	ZFCVMCKZQPMIMN-YUNKPMOVSA-N	422.441	3.313	30	40	HGEB	
O=C1CCCC2=C1[C@@H](c1ccccc1)n1c(s/c(=C/c3cccc(F)c3)c1=O)=N2	13139673	VJEORZVLQFOBMC-UBXANZILSA-N	404.466	3.107	30	40	HGEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl	20281415	MJWWQNWHIBPYME-SFHVURJKSA-N	418.877	3.390	30	40	HGEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1	32502989	PXBZQXAWWJYANV-XJUSPUEMSA-N	423.604	3.324	30	40	HGEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc4c(c3)OCO4)cc2)s1	100004997	UWKIFKSLCNJJMG-VXLYETTFSA-N	416.484	3.381	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)s1	102529633	XEIKTLXNFRJNJG-GHNGSUTGSA-N	422.510	3.468	30	40	HGEB	
C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	409209733	HOHMIGRWSNXFAY-XDHOZWIPSA-N	418.428	3.498	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(OC)c(OC)c1	2487305	HTDIBVVLGLSWGB-YVEFUNNKSA-N	402.472	3.082	30	40	HGEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1	4837417	KEGZIJAKWGIYNW-LJQANCHMSA-N	415.497	3.205	30	40	HGEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(OC)c4)nc3C#N)CC2)cc1	6719809	NLMUVYZEORYHJO-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCN(C)C)cc1	6783459	QTGUPLGOOLZWQQ-YDJIHCHBSA-N	412.486	3.360	30	40	HGEB	
CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccccc2OC)cc1OC	20763030	LYGIINOYABMDTL-SSDVNMTOSA-N	406.866	3.423	30	40	HGEB	
CCN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/S(=O)(=O)c1ccccc1	100973450	LHCAHARFVKYOBM-MPOVVXLQSA-N	417.468	3.276	30	40	HGEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1	102883276	AKPBNHBFDKHURW-YDJIHCHBSA-N	412.486	3.360	30	40	HGEB	
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1cccc(F)c1	218673403	PUPLKRKVLGDDLW-BBTUJRGHSA-N	419.474	3.228	30	40	HGEB	
COCc1cc(C)n(CC(=O)Nc2nc(-c3ccc(C)cc3)cs2)c(=O)c1C#N	408599960	PRHCDHVSAHEONH-UHFFFAOYSA-N	408.483	3.245	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(CC)cc1	4194297	YIFMTEOMTVBMDG-MJWYBRSISA-N	411.498	3.425	30	40	HGEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1cccs1	4944985	WVHFMKBXCJUVHB-BKGUAONASA-N	403.500	3.314	30	40	HGEB	
COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1OC(F)F	5155997	OFHVGUHTUPJKGE-ONNFQVAWSA-N	411.426	3.443	30	40	HGEB	
COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	6166675	LPNODYFJFWBEKO-HIPMGEKLSA-N	414.410	3.269	30	40	HGEB	biogenic
N#Cc1c(NC(=O)CN2CCC(C(=O)N3CCCCCC3)CC2)sc2c1CCC2	8324512	ZRYWONOMJQMUJR-UHFFFAOYSA-N	414.575	3.162	30	40	HGEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC(C)C)cc1	8781294	CBRBHMOSOQEGNF-QGZVFWFLSA-N	413.470	3.352	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)C1CC1	15894402	QDFKUIGHNAKBKK-ZJVHTTKQSA-N	405.328	3.005	30	40	HGEB	
C/C(=N\NC(=S)NNC(=S)N(C)c1ccccc1)c1nccc2ccccc12	16940508	BQJDSPXQJYVYIN-HYARGMPZSA-N	408.556	3.349	30	40	HGEB	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1OC	17835654	ZSJOFGRSCMRFJF-FQEVSTJZSA-N	424.497	3.234	30	40	HGEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/CCc2ccccc21	33632314	NRPDBCAKOGGBDV-JZJYNLBNSA-N	402.476	3.388	30	40	HGEB	
COC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H]([C@H]6C[C@H]56)[C@H]4C3=O)o2)c1	100553712	SSOHBSMLZMYBDC-XFSSVTLISA-N	416.433	3.120	30	40	HGEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(OC)c2)c1	102883348	VQMXBBBYMLUYEP-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	102931049	JXPWQSWMYHNBHF-SELCWUDQSA-N	401.846	3.417	30	40	HGEB	
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@@H]1C[C@H]31	169305508	YTLXKLVBJVXWPN-IQRFNWBESA-N	403.394	3.242	30	40	HGEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc(OC)c2)S(C)(=O)=O)cc1	220623653	CTRUFQYCMJQVDK-HXUWFJFHSA-N	418.515	3.443	30	40	HGEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	225470465	INRHCLQPUJWGGA-UHFFFAOYSA-N	400.500	3.291	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	2099417	KXKAWRSHLWPHDX-VLURKWGBSA-N	403.456	3.085	30	40	HGEB	
C=CCN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(O)=NC1=S	4593553	SEXGIEBCSZPANH-UZLBHIALSA-N	414.487	3.156	30	40	HGEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	4742281	GQAVPYCPIQLLDS-WJDWOHSUSA-N	412.442	3.230	30	40	HGEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)cc1	5302210	WTKVTUYNIDCHIC-LAUBAEHRSA-N	400.438	3.480	30	40	HGEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1)c1ccccc1	9186398	NSCYQMJMULWTQX-FXGXAGHBSA-N	424.906	3.394	30	40	HGEB	
CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1OC	20263800	ZCRIKBNOBAZITG-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2OC(F)(F)F)cc1	27824339	AIWQTTAJIUMIJN-UHFFFAOYSA-N	400.378	3.302	30	40	HGEB	
N#Cc1ccc(OC/C(O)=N/S(=O)(=O)c2ccc(Br)s2)cc1	48456124	SMSJCBAOQOPEDH-UHFFFAOYSA-N	401.263	3.106	30	40	HGEB	
C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)Nc1ccc(OCC#N)cc1	79021090	BZERVBHQKXLMLK-RHSMWYFYSA-N	418.494	3.471	30	40	HGEB	
O=C(Cc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl	101299016	BABMYHDKZIYDQI-GFGLJSBJSA-N	420.943	3.184	30	40	HGEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)cc1	102496637	BEZRPWPJPFVGLK-MRJHHRETSA-N	408.498	3.459	30	40	HGEB	
C=CCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(C)cc1	409006036	LGBHWOHVWDRWRY-UHFFFAOYSA-N	410.898	3.281	30	40	HGEB	
N#Cc1c(F)cccc1-n1ccc(NC(=O)CCCNC(=O)NC2CCCCC2)n1	512108801	IGYURMJCDLVMHJ-UHFFFAOYSA-N	412.469	3.234	30	40	HGEB	
O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]12	707248	VRLKODFHMHKDIM-FGEXJBCWSA-N	423.424	3.165	30	40	HGEB	
O=C(CCCc1ccccc1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	15894400	OJEXABLRYPURKZ-DBWZVEGISA-N	414.552	3.311	30	40	HGEB	
Cc1c2c(cc3c1O/C(=C/c1cccc(F)c1)C3=O)CN(CCN1CCOCC1)CO2	20713801	YJYKEXDNWDGCAW-CIAFOILYSA-N	424.472	3.234	30	40	HGEB	
O=C1/C(=N\c2ccccc2Br)c2ccccc2N1CN1CCOCC1	27527875	CJMYULUFMVMKAU-UZYVYHOESA-N	400.276	3.206	30	40	HGEB	
Cc1ccc(C(=O)CCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)s1	36386030	RYKUQKSLBHBXEQ-UHFFFAOYSA-N	419.528	3.129	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)sc2cc(F)ccc21	100874415	CHIBSZAWDINDEW-VZCXRCSSSA-N	419.503	3.019	30	40	HGEB	
COC(=O)[C@H]1C[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]2C(=O)C[C@]13C	119196023	HISHZYNDXGKOJS-OCKADVCMSA-N	404.503	3.060	30	40	HGEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(C(C)C)cc1	239274770	ARGWFZYTCMXASJ-XARGGIHNSA-N	414.498	3.308	30	40	HGEB	
COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@]23O[C@@H]2C[C@@]2(C)[C@H](CC[C@@]24CCC(=O)O4)[C@H]13	253535696	JUKPWJGBANNWMW-NYUGBTBFSA-N	414.498	3.125	30	40	HGEB	
COc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1	408530976	GCCYMAIRZRXRSK-HNNXBMFYSA-N	416.231	3.059	30	40	HGEB	
COc1ccccc1C(=O)/N=C1\NN(c2ccccc2)C(=O)\C1=C1\CCCCCN1	6174940	NYGCXRPDPAFIFK-ZZEZOPTASA-N	404.470	3.203	30	40	HGEB	
COCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N\c1ccccc1	6421420	SCDLHVRKWPWPAP-DLTWUOELSA-N	412.467	3.400	30	40	HGEB	
COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)ccc1O	12468000	FGDPBCAJJBRQIA-OAQYLSRUSA-N	424.497	3.158	30	40	HGEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1	12793965	YZCGTHYEQSQCCU-UHFFFAOYSA-N	402.475	3.422	30	40	HGEB	
CN(C)C(=O)Nc1cccc(CNC(=O)CCCC(=O)Nc2ccccc2C#N)c1	83844137	VBIXFJDDQWWXFA-UHFFFAOYSA-N	407.474	3.077	30	40	HGEB	
C=CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(OCC)ccc21	100875024	RKAHRPJDICTUTH-FCQUAONHSA-N	421.478	3.011	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309700	ZSRAFIGGUAYBRO-CGZGIUESSA-N	410.605	3.242	30	40	HGEB	
C/N=C1/S/C(=C\c2cccc(OC)c2OCC(=O)Nc2ccccc2)C(=O)N1C	408846253	QBFWGKOUMXUCBK-PJTLKFSUSA-N	411.483	3.245	30	40	HGEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2C#N)C1	4275244	SDDVITYXELGLJK-UHFFFAOYSA-N	404.835	3.338	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	5307172	PTIMZGIUDIRISO-XCJAOTHZSA-N	424.563	3.393	30	40	HGEB	
COc1cc(/C=N\N2CCN(c3ccc(Cl)cc3)CC2)cc(OC)c1OC(C)=O	12379977	KJZCMNXSWHYZJQ-UCQKPKSFSA-N	417.893	3.439	30	40	HGEB	
COCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N	12421239	YBWSJPILOXXHFJ-UHFFFAOYSA-N	418.519	3.082	30	40	HGEB	
Cc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCN(C)C)o1	13127339	DHLNBKKKNIOCFC-FQEVSTJZSA-N	422.485	3.074	30	40	HGEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CN1C(=O)COc2ccccc21	14587011	PCIVAYLKRAHQNJ-LNVKXUELSA-N	409.511	3.322	30	40	HGEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\C(C)C)N(C(C)C)C2=O)cc1	16687859	SDMBYZPPJKWNBV-JHBCHSCWSA-N	405.520	3.309	30	40	HGEB	
O=C(CCOc1ccccc1)N1CC[C@H]2[C@H](CCCN2C(=O)C#Cc2ccccc2)C1	19227983	HLUWELUQQFZHRV-VWNXMTODSA-N	416.521	3.347	30	40	HGEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3cccs3)n2N)cc1C	24778457	GJAKKPQNQKSXTE-UHFFFAOYSA-N	412.544	3.376	30	40	HGEB	
C=CCOc1ccccc1C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N	32827968	WZEGSRQCLSYDAG-UHFFFAOYSA-N	401.470	3.254	30	40	HGEB	
CCNc1nc(NCC)nc(N/N=C/c2c(C)nn(Cc3ccccc3)c2Cl)n1	33045693	FYAFNYRVOLLOHY-FOKLQQMPSA-N	413.917	3.388	30	40	HGEB	
O=S(=O)(/N=C(\O)CCS(=O)(=O)C1CCCC1)c1cc(Cl)ccc1Cl	48409301	OCCNLTNDCCYFQD-UHFFFAOYSA-N	414.332	3.386	30	40	HGEB	
CCOc1ccc(S(=O)(=O)N/N=C2/C(=O)N(CCC(C)C)c3ccccc32)cc1	102980962	QIUQRGZELHYYDJ-LSDHQDQOSA-N	415.515	3.161	30	40	HGEB	
CCCCO[C@H]1Oc2ccccc2C(=O)[C@H]1/C=N/c1cccc(S(N)(=O)=O)c1	585137689	OXROVPVGEFBIAR-HPNSBFNSSA-N	402.472	3.071	30	40	HGEB	
CCC(=O)N(c1nnc(S[C@H](C)C(=O)Nc2sccc2C#N)s1)C1CC1	7936618	NDTHZIGLDNBGHM-SECBINFHSA-N	407.546	3.496	30	40	HGEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	16046807	VJCVKCQRBLUZNF-SFHVURJKSA-N	402.813	3.410	30	40	HGEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC	19925618	SEOYYJKYOLMENR-NRFANRHFSA-N	424.497	3.234	30	40	HGEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639118	AODZHPWFZQBJNL-UURQHJBYSA-N	404.916	3.127	30	40	HGEB	
COc1ccc(-c2nc(N3CCCN(Cc4ccccc4)CC3)nc(O)c2C#N)cc1	40122671	AYZBLBRQIDGMSL-UHFFFAOYSA-N	415.497	3.442	30	40	HGEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101303451	LOLUARRKUCXPIV-YKHTYXQRSA-N	400.953	3.296	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309701	ZSRAFIGGUAYBRO-FFJMOEOQSA-N	410.605	3.242	30	40	HGEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)s1	102494231	BSDHRHOZMHSOKD-UYTDBDHRSA-N	419.934	3.397	30	40	HGEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OCC)c1OC	107999121	SWJHABSDRKJDSZ-GZTJUZNOSA-N	410.426	3.077	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	8743979	XQIAKEXZEMSQOT-GOSISDBHSA-N	410.382	3.376	30	40	HGEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)c1	11372112	RAINWXCLNUOGOS-UHFFFAOYSA-N	409.511	3.086	30	40	HGEB	
CN(C)CCNc1nc(N2CCCCC2)c(C#N)c2c1CN(Cc1ccccc1)CC2	13749968	PXUZISCAVRDABY-UHFFFAOYSA-N	418.589	3.475	30	40	HGEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(O)c(O)c1	15228152	LBBMUPKRLNLZOC-VFHOGBNHSA-N	410.429	3.324	30	40	HGEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2cc4c(cc2[C@H]3C(=O)O)OCO4)cc1OC	18199221	JLXFRZQWQQTMLF-XUSGNXJCSA-N	423.421	3.427	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)c1	20495268	ZXLUWFUDYYZNOE-SFHVURJKSA-N	422.890	3.071	30	40	HGEB	
C#Cc1cccc(N(CC(=O)NC)C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c1	58084923	BSCBIRQOWMCZEJ-UHFFFAOYSA-N	424.497	3.257	30	40	HGEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)c3c(C)[nH]c4ccccc34)cc2C1=O	3569128	DNKKMBDDUSAGIP-UHFFFAOYSA-N	402.406	3.298	30	40	HGEB	
C=CCNC(=O)C1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	4050073	RXTJXEYTEWCRSN-UHFFFAOYSA-N	402.329	3.040	30	40	HGEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2ccc(F)cc2)S1	4690349	INYBUPDGVUZIDH-YQMDHOPXSA-N	415.490	3.492	30	40	HGEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc1OCC	5007530	OZQIYYHWKZOZFP-SFQUDFHCSA-N	417.483	3.475	30	40	HGEB	
COc1ccc(C)c2c1N(C(=O)CCc1c(C)nc3c(C#N)cnn3c1C)CCC2	72094080	TVGPSRSAJQNKOT-UHFFFAOYSA-N	403.486	3.447	30	40	HGEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101316981	QMCXKYIFZJEDHJ-LFWLKJPASA-N	408.589	3.459	30	40	HGEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1	245229363	VQXQVCHGBMOPKE-JFMPMYLKSA-N	423.604	3.180	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(O)c(I)c2)SC1=S	408962635	IRLAVVLYYPKGSO-XFFZJAGNSA-N	403.266	3.384	30	40	HGEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc2c1=O	933480	YDLJCLDYHXYFGD-UHFFFAOYSA-N	410.524	3.476	30	40	HGEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc([N+](=O)[O-])cc3)nnc12	3295246	BSRDADRUDFIAFC-UHFFFAOYSA-N	421.438	3.113	30	40	HGEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4cccc(OC)c4)nc3C#N)CC2)c1	6758833	TYNVWDGLAIXDDL-UHFFFAOYSA-N	418.453	3.193	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	6813545	BNUYNRZNRNCNKN-PBHICJAKSA-N	414.439	3.414	30	40	HGEB	
COc1ccccc1CN/N=C/c1cc(I)c(O)c(OC)c1	20761431	LOOYGWJQLFIJHF-GIJQJNRQSA-N	412.227	3.138	30	40	HGEB	
C[C@@]1(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)CC1(Cl)Cl	25168120	XEPQYBFQOZLXST-KRWDZBQOSA-N	410.280	3.098	30	40	HGEB	
C=CCn1c(=N)c(C(=O)N[C@@H](C)c2ccccc2)cc2c(=O)n3cc(C)ccc3nc21	100627525	SNASXAGFCODNCO-INIZCTEOSA-N	413.481	3.114	30	40	HGEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1O	409282947	PQAXWEPMWUOGAQ-UHFFFAOYSA-N	402.248	3.454	30	40	HGEB	
N#Cc1ccc(CN2CCC3(CC2)OC(=O)N2CCN(Cc4ccccc4)C[C@@H]23)cc1	1549162491	RBXMOTPNVSRGGJ-HSZRJFAPSA-N	416.525	3.229	30	40	HGEB	
COc1ccc(CNC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1355096	DESPPVMSUOSSDN-UHFFFAOYSA-N	421.478	3.295	30	40	HGEB	
CC(NCCCNC(C)=C1C(=O)c2ccccc2C1=O)=C1C(=O)c2ccccc2C1=O	2543476	HMHCWBKILQFDRG-UHFFFAOYSA-N	414.461	3.262	30	40	HGEB	
N#Cc1ccc(-c2ccc(/C=C3\NC(=O)N(CC(=O)Nc4ccccc4)C3=O)o2)cc1	4698994	GVAJGYLCYLYXPC-UNOMPAQXSA-N	412.405	3.350	30	40	HGEB	
COCCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)S/C1=N\c1ccccc1	5660835	HLIJUOYROCQIML-YTMCVECPSA-N	413.499	3.367	30	40	HGEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OCC)cc2)cc1	224607968	NWRMNSDIAGIBED-UHFFFAOYSA-N	405.472	3.018	30	40	HGEB	
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408805309	GCWIQXVMHSVUAB-RVDMUPIBSA-N	410.813	3.027	30	40	HGEB	
COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4O)CC3=O)Nc3ncnn32)c1OC	5245447	PHNLTTCCAQQLNK-ASSNKEHSSA-N	418.453	3.417	30	40	HGEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(OC[C@H]3CCCO3)cc2)n1	6880276	OLELUNDAVVUVGM-IAGOWNOFSA-N	400.456	3.043	30	40	HGEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cccc(O)c1	17251462	ZJVDDTHGCZQGKQ-LHSJRXKWSA-N	423.465	3.330	30	40	HGEB	
C=CCS(=O)(=O)N1CCC[C@H](c2cc3nc(CC)cc(C(F)(F)F)n3n2)C1	19522244	MWCZMWQKWLNFLD-LBPRGKRZSA-N	402.442	3.006	30	40	HGEB	
O=S(=O)(/N=C(\O)c1ccc(F)cc1Br)c1ccc2c(c1)OCCO2	48461749	PNUSRBAELHWSMY-UHFFFAOYSA-N	416.224	3.053	30	40	HGEB	
NC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1	71795941	CYPBIASLRPKDCH-HSZRJFAPSA-N	423.476	3.181	30	40	HGEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313951	UISHXNVLDBBONJ-QTTXMIHLSA-N	404.916	3.127	30	40	HGEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCCOC)cc1OC	102865522	KZRMZJVPBNLBCT-LFVOPCPISA-N	415.442	3.145	30	40	HGEB	
C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCCC[C@@H]32)C(O)=NC1=S	4593552	SEXGIEBCSZPANH-OXQOHEQNSA-N	414.487	3.156	30	40	HGEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)c1	12418461	MOVWOUOMPPNDNY-UHFFFAOYSA-N	402.454	3.493	30	40	HGEB	
N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)C(F)(F)F)CC3)cc2)c(F)c1	21124014	ZLGBOJHQMHVFOD-UHFFFAOYSA-N	420.366	3.161	30	40	HGEB	
C=CCNC(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccc(C)cc1	22276200	DENCUJHLJSJSKN-UHFFFAOYSA-N	423.332	3.255	30	40	HGEB	
C[C@H]1CCc2c(sc(NC(=O)CCN3CCN(c4ccccn4)CC3)c2C#N)C1	28616969	VCPMSXXTBWOSJQ-INIZCTEOSA-N	409.559	3.290	30	40	HGEB	
COc1cc(/C(N)=N/OCC(=O)N[C@H](C)c2ccc(C)c(C)c2)ccc1OC(F)F	40037462	DORVTQGBIJRDQH-CQSZACIVSA-N	421.444	3.428	30	40	HGEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1nc(-c2cccc(F)c2)cs1	40115012	MHOGCONSKUSGLJ-UHFFFAOYSA-N	408.418	3.059	30	40	HGEB	
N#CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)c1	40122438	CFMAWZBJTXEICY-UHFFFAOYSA-N	413.499	3.406	30	40	HGEB	
Cc1ccc(C)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312822	PQUQWGCFPCJGSR-ZYGCFWSJSA-N	400.525	3.219	30	40	HGEB	
Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1	575448883	RFZQYGBLRIKROZ-UHFFFAOYSA-N	413.485	3.382	30	40	HGEB	
C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)COc1ccccc1)C2	585107522	YVDHJOZUVOPXKD-XMMPIXPASA-N	400.482	3.385	30	40	HGEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccs2)cc1	2137152	QCIJUWHZKYBLHU-UHFFFAOYSA-N	421.569	3.238	30	40	HGEB	
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)cs1	3569243	ZZZCNEYIVUWHNG-HNNXBMFYSA-N	403.504	3.378	30	40	HGEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3ccccn3)CC2)cc1	12089645	JFWDWTSZKDCWCF-AREMUKBSSA-N	413.521	3.498	30	40	HGEB	
CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCC1	13002080	PYZAHRVZPLUCHF-UHFFFAOYSA-N	416.831	3.182	30	40	HGEB	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc3ccccc23)cc1	13361995	UVLHJWVRUZQLQP-JLHYYAGUSA-N	409.463	3.489	30	40	HGEB	
N#Cc1c(NC(=O)CSc2nc(N)c(C#N)c(C3CC3)c2C#N)sc2c1CCC2	13577374	JJRPTPVMBPBNRS-UHFFFAOYSA-N	420.523	3.437	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1OC	17162704	RJDIECCPVBIFBX-HXUWFJFHSA-N	411.454	3.237	30	40	HGEB	
C=CCSc1nnc(NC(=O)c2ccc(N(CC)S(=O)(=O)CC)cc2)s1	225585517	ORDZPGWUNVAWTI-UHFFFAOYSA-N	412.562	3.245	30	40	HGEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1	408804737	HBAOYRFWDWUSRT-XMHGGMMESA-N	420.421	3.095	30	40	HGEB	
C=CCN1C(=O)/C(=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)NC1=S	408901604	GTEOJFNZPJSDTP-ZRDIBKRKSA-N	410.480	3.120	30	40	HGEB	
CCOc1cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)ccc1OCC(N)=O	408979977	PBQJRXYRZGSJAZ-UHFFFAOYSA-N	402.454	3.441	30	40	HGEB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)N(CCC#N)c2ccccc2F)c1	2641246	USGZNCLVXYKPJO-UHFFFAOYSA-N	410.478	3.457	30	40	HGEB	
C#CCn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21	9264430	QAOHBXLWEKEMDO-WQRHYEAKSA-N	403.438	3.245	30	40	HGEB	
COc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	10326563	AUUZMXRWZHTAKQ-CYBMUJFWSA-N	421.906	3.208	30	40	HGEB	
COC(=O)C(C(=O)CSc1nccc(C(F)(F)F)n1)=C1Nc2ccccc2N1	13001996	CQFHHKFKDZAOCO-UHFFFAOYSA-N	410.377	3.079	30	40	HGEB	
C#CC(C)(C)NC(=O)c1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1	19945556	SSZWJVHNFZABCO-UHFFFAOYSA-N	404.919	3.448	30	40	HGEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nc2ccccc2c1=O	21475283	BRUUWXIMUVWVMU-ZDUSSCGKSA-N	421.478	3.277	30	40	HGEB	
N#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(c2ccc(Cl)nn2)C1	40131215	GKPNQLADCNYWJQ-MRXNPFEDSA-N	415.950	3.268	30	40	HGEB	
CS(=O)(=O)N/N=C/c1cc([N+](=O)[O-])ccc1Sc1nc2ccccc2s1	59488632	VBUQMNIJRUZVLB-CXUHLZMHSA-N	408.486	3.239	30	40	HGEB	
Cc1cccc(-c2noc(-c3ccc(=O)n(CC(=O)Nc4cccc(C#N)c4)c3)n2)c1	67289632	JDIOHBOENYGGDK-UHFFFAOYSA-N	411.421	3.384	30	40	HGEB	
COc1cc([C@H]2O[C@@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc(OC)c1OC	102707264	JFKOSSLZVNLEAR-LVOPCWDJSA-N	422.441	3.221	30	40	HGEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc(Br)c1O	169690734	UXMGCSHRUMMJGB-KCKSNIGUSA-N	419.275	3.085	30	40	HGEB	
CC(=O)C(=CN=C1C=CC(=[IH2]c2ccccc2)C=C1)C(C)=O	409415830	YEVAOCXJSWTGJQ-UHFFFAOYSA-N	407.251	3.093	30	40	HGEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1C	2662092	XDGNWJNWAUYCPH-UHFFFAOYSA-N	411.454	3.451	30	40	HGEB	
COc1cc2c(cc1/C=C/C(=O)OCC(=O)Nc1ccc(CC#N)cc1)O[C@@H](C)C2	6606573	WKMDPUAOJUVVCG-PXTSUWAFSA-N	406.438	3.280	30	40	HGEB	
N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	7881175	YJIFOHXOXMYJID-UHFFFAOYSA-N	403.891	3.443	30	40	HGEB	
COc1ccc([C@@H]2C(C(=O)c3c[nH]c4ccccc34)=C(O)C(=O)N2CCN(C)C)cc1	13728596	GPPMYFYTKVGQKL-OAQYLSRUSA-N	419.481	3.316	30	40	HGEB	
N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCN1CCOCC1	19911306	NMDXMILWRJZOKI-UHFFFAOYSA-N	421.295	3.022	30	40	HGEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N1CCN(c2ccc(C(F)(F)F)cn2)CC1	31310033	NIDURXANQFHNCZ-AWEZNQCLSA-N	403.408	3.121	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@H]2CCN(S(C)(=O)=O)c3cc(C)ccc3O2)c1	64988709	YZPYJVVQNSAFEG-HXUWFJFHSA-N	416.499	3.116	30	40	HGEB	
COc1ccc(C(=O)C[n+]2ccc3c(c2)nc(-c2ccc(OC)cc2OC)n3C)cc1	1882505	QROADHTZRPBNDQ-UHFFFAOYSA-N	418.473	3.437	30	40	HGEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1cccc([N+](=O)[O-])c1	2702486	DSPHVRMBSCHYKZ-HOCLYGCPSA-N	401.444	3.363	30	40	HGEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(C(=O)OC)cc1	4699849	NCUVCDCVAGWATN-JEBJBBSMSA-N	411.483	3.453	30	40	HGEB	
CC/C(=N\NC(=S)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc(F)cc1	5840668	JWMACYRJDOCIDA-HEHNFIMWSA-N	408.524	3.177	30	40	HGEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1	6785146	MWXOCGLWOZJAJQ-YDJIHCHBSA-N	412.486	3.360	30	40	HGEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CCC(C)C)c1ccccc12	10339237	VPUNPNAZHLUMOP-XMMPIXPASA-N	424.497	3.088	30	40	HGEB	
CCOCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C#N	12421095	BJHDTDBWEYBYRA-UHFFFAOYSA-N	418.519	3.226	30	40	HGEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1F	12970109	ZMHGXMOWYLUALS-RNODOKPDSA-N	411.429	3.374	30	40	HGEB	
Cc1ccccc1SCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	13039615	BTCHJCQFEYABJU-UHFFFAOYSA-N	403.529	3.196	30	40	HGEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	18158637	PKWQRVJHDRPRKV-GOSISDBHSA-N	402.366	3.168	30	40	HGEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(O)cc2)cc1	20438723	NCPKQGKXZFQRIX-NRFANRHFSA-N	422.481	3.097	30	40	HGEB	
COc1ccc([C@@H](CNc2oc(-c3cccnc3)nc2C#N)N2CCOCC2)cc1	35672599	BTXPVFJBSUAPAA-HXUWFJFHSA-N	405.458	3.102	30	40	HGEB	
Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N1CCCC1	40267692	CFBOALVUGSLJMW-UHFFFAOYSA-N	404.492	3.280	30	40	HGEB	
CCOC(=O)[C@@H](C)n1c(C)c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409407539	MMGDCXKXUVUGAT-KHDLQUGZSA-N	419.481	3.215	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	6813544	BNUYNRZNRNCNKN-YOEHRIQHSA-N	414.439	3.414	30	40	HGEB	
COC(=O)c1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc([N+](=O)[O-])c1	12536835	JVCRKGWNJCFAFR-UHFFFAOYSA-N	401.378	3.429	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1	13004457	HAEYGEXETKEKHY-NRFANRHFSA-N	423.513	3.400	30	40	HGEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1	13722957	NMAYOTPARHGQGB-IBGZPJMESA-N	405.385	3.407	30	40	HGEB	
N#Cc1ccccc1CSCCNC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2	14168152	JQCRPJYWBZUOMQ-UHFFFAOYSA-N	411.571	3.240	30	40	HGEB	
Cc1cc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)on1	19119994	VDAOQEHXDYKRRR-UHFFFAOYSA-N	406.486	3.098	30	40	HGEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)c1	19868880	RWIACOUNNKVJFP-OAHLLOKOSA-N	406.529	3.352	30	40	HGEB	
COc1ccc([C@H](CNCc2ccc(N(C)CCC#N)cc2)N2CCOCC2)cc1	22798841	XADJJYWVVPZTSJ-DEOSSOPVSA-N	408.546	3.208	30	40	HGEB	
N#Cc1ccc(CSCC(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1	48094557	JXNWAGPIUCTNOU-NRFANRHFSA-N	413.518	3.120	30	40	HGEB	
C=CCCO[C@@H](C)C(=O)Nc1ccc2[nH]nc(NC(=O)[C@@H](C)OCCC=C)c2c1	95451807	IMESTZXSWIJOGJ-LSDHHAIUSA-N	400.479	3.402	30	40	HGEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Cn1c(=O)cc[nH]c1=O	118926369	WLAFDRPKJPIOQB-PQWRYPMOSA-N	424.541	3.254	30	40	HGEB	
O=[N+]([O-])c1cccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)c1	4871894	OVIMYVZHOPRJEM-KKJJZKEWSA-N	410.455	3.054	30	40	HGEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	5425844	MSWAGBXBXWDNHF-UHFFFAOYSA-N	414.443	3.330	30	40	HGEB	
O=C(O/N=C/c1ccccc1)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8986537	FIGWOKICTKNTBO-KGENOOAVSA-N	406.891	3.318	30	40	HGEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	9275658	PAOQQJUASGUSML-WMLDXEAASA-N	414.439	3.414	30	40	HGEB	
CCN(CC)S(=O)(=O)c1ccc(CCC(=O)OCc2ccccc2C#N)cc1	19484903	NCTXMXWVOLBCGD-UHFFFAOYSA-N	400.500	3.265	30	40	HGEB	
C=CCN(CC=C)C(=O)COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1	20821568	IGJPANULBRWSAM-OAQYLSRUSA-N	406.482	3.292	30	40	HGEB	
N#Cc1c(NC(=O)CCN2CCCC[C@@H]2Cn2ccnn2)sc2c1CCCCC2	95459740	JZIHNZKINMTJAA-MRXNPFEDSA-N	412.563	3.363	30	40	HGEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(OC)c1	102746531	GJWHUONRWHZBQI-JBCNATCCSA-N	424.497	3.077	30	40	HGEB	
COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1	102787769	RHSOOXSIZZSYOC-BSYVCWPDSA-N	415.515	3.079	30	40	HGEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	104188728	NQXYBNXIKQCXPZ-LFVOPCPISA-N	422.872	3.444	30	40	HGEB	
C=CCn1c(=O)c2c(nc3n(-c4ccccc4F)c(-c4ccccc4)cn23)n(C)c1=O	5251832	XGOJWLPLKMWXOD-UHFFFAOYSA-N	415.428	3.131	30	40	HGEB	
CC(C)(C)C(=O)/C=c1\s/c(=C\c2ccccc2F)c(=O)n1Cc1ccccc1C#N	18947826	OZHSZNJUJUZFNW-FFOWACNVSA-N	420.509	3.193	30	40	HGEB	
COc1ccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35310780	NRKGCICLFBEBRH-UHFFFAOYSA-N	419.441	3.467	30	40	HGEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1	102896623	NFDVMLMZQVMRBK-NHFXJNLRSA-N	410.470	3.329	30	40	HGEB	
Cc1cc(C)cc(CN2CCOC[C@@]3(CC[C@H](CNc4ccc(C#N)cn4)O3)C2)c1	306139145	SQLOUECKOJOVJP-ISKFKSNPSA-N	406.530	3.432	30	40	HGEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)cc1	408965349	KNHRCQDVERYHLR-VGOFMYFVSA-N	416.371	3.109	30	40	HGEB	
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)NC(=N)CO[C@H]1C(F)(F)F	575629604	YCNKUIFVRZSRNL-QZTJIDSGSA-N	421.354	3.088	30	40	HGEB	
COc1ccc(COC(=O)NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1OC	1396143	VPOVNVWILOEQCH-UHFFFAOYSA-N	401.802	3.460	30	40	HGEB	
C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1nnc(C)s1	4519810	LSLYSVQHILJXMB-UHFFFAOYSA-N	416.532	3.242	30	40	HGEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(F)cc1	4789438	RVGWJOXGNATDKJ-LLSQANQASA-N	415.461	3.390	30	40	HGEB	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/C=N/Nc1nc2ccccc2[nH]c1=O	8721674	CCNQZSZDXRDWMC-SRZZPIQSSA-N	403.402	3.080	30	40	HGEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCC1	12421191	NMFBEFGKIAREIU-UHFFFAOYSA-N	400.504	3.378	30	40	HGEB	
COc1ccccc1NC(=O)C1=C(C)Nc2c(C#N)cnn2[C@H]1c1cccc(O)c1	44920232	KMZXYPKTOABHIT-FQEVSTJZSA-N	401.426	3.397	30	40	HGEB	
O=S(=O)(c1cc(/N=C/c2ccco2)ccc1N1CCCCC1)N1CCOCC1	100439366	ZFZJCYWKFLQEGH-LTGZKZEYSA-N	403.504	3.041	30	40	HGEB	
C#CCOc1c(Cl)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1OCC	409183258	TVQCEIIOBHJALB-HDOFQNOBSA-N	412.873	3.282	30	40	HGEB	
COc1cc2c(cc1OC)[C@@H]1Cc3c(cnn3-c3ccc(C#N)cc3)C(=O)N1CC2	1393625	DCPNDCWNOOXJJE-IBGZPJMESA-N	400.438	3.057	30	40	HGEB	
O=C(CCC1CCCC1)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	5266775	PEFMNLLEEWIETR-OVGZCAFISA-N	410.536	3.398	30	40	HGEB	
CCN1C(=O)/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)NC1=S	6630142	YKSSGGLCCDFHNY-YBFXNURJSA-N	414.490	3.208	30	40	HGEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1	9245579	IFQYRIOMULLMDF-HXUWFJFHSA-N	410.470	3.485	30	40	HGEB	
CCOC(=O)c1ccc2c(c1)nc(SCC(=O)N[C@](C)(C#N)C(C)C)n2CC	12546329	VGWJXEBNGIYKIZ-HXUWFJFHSA-N	402.520	3.379	30	40	HGEB	
N#Cc1c(N)nc(N2CCC[C@@H](O)C2)c(C#N)c1[C@H](C#N)Cc1ccc(F)cc1Cl	12900381	VVOGDOXCMLHAHO-DZGCQCFKSA-N	424.867	3.011	30	40	HGEB	
C[C@](C#N)(NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1)C1CC1	22876248	NZQUMDYGZBITRO-RUZDIDTESA-N	402.542	3.202	30	40	HGEB	
C#CCOc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	34890251	VSLPIDIAECABRJ-OCKHKDLRSA-N	405.208	3.219	30	40	HGEB	
C[C@H]1N/C(=N/C(=O)CC(C)(C)CC2=NS(=O)(=O)c3ccccc3N2)S[C@@H]1C	67349820	MHZSOBYOAIFVOQ-VXGBXAGGSA-N	408.549	3.002	30	40	HGEB	
COc1ccc(-c2nn(CCCC(=O)Nc3cccc(C#N)c3)c(=O)cc2OC)cc1	96100940	YQRXBNQQQOIPHJ-UHFFFAOYSA-N	418.453	3.218	30	40	HGEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	100973437	ZSOKDWYIURQQIR-CAUPHXMNSA-N	402.497	3.376	30	40	HGEB	
COc1ccc2c(=O)n(CC3CCN(c4ncc(C#N)cc4Cl)CC3)cnc2c1	1889191881	KNPGZFIABQSDFR-UHFFFAOYSA-N	409.877	3.242	30	40	HGEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S1	6905853	DCSOKQMXYPCHIF-SFHVURJKSA-N	411.483	3.014	30	40	HGEB	
N#Cc1ccc(/C=C/C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1	12995781	WGYIUYOQZVCEKN-VMPITWQZSA-N	403.438	3.177	30	40	HGEB	
C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)c1	20244901	HLQXXZJTXJRVCD-UHFFFAOYSA-N	417.531	3.120	30	40	HGEB	
Cc1ccc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C(C)C)cc1	101133320	JXBGJCAJFXDLAM-MEFGMAGPSA-N	411.465	3.460	30	40	HGEB	
Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)c(C)c1	102787756	BLDIAMVDRARRIX-ATJXCDBQSA-N	415.515	3.134	30	40	HGEB	
O=[N+]([O-])c1ccc2nc(/C(=N/O)[C@@H](O)c3ccc(Cl)c(Cl)c3)c(O)nc2c1	104942909	CZGKZPIZAQMFIY-MNAFEPAFSA-N	409.185	3.462	30	40	HGEB	
C=CCN(c1ccc(C(=O)NCCCOCC)cc1)S(=O)(=O)c1ccccc1	224373856	OUFHSAPYEODGMC-UHFFFAOYSA-N	402.516	3.224	30	40	HGEB	
O=C(O)c1ccccc1-c1ccc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)o1	245227073	YRFQQLVZCFAHQD-QCIVWXMUSA-N	402.406	3.032	30	40	HGEB	
C/N=C1/S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C(=O)N1C	1299539	RFMPMURUFQLZBC-BNMBUVSBSA-N	408.483	3.083	30	40	HGEB	
Cc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c(C#N)c(C)c1C	7060322	KPPRWKYTUYZOFV-UHFFFAOYSA-N	421.526	3.407	30	40	HGEB	
O=C(COc1ncn(-c2ccccc2)n1)N/C=N\OCc1ccc(Cl)cc1Cl	8762690	AVBOJDOIVRQTDP-UHFFFAOYSA-N	420.256	3.229	30	40	HGEB	
Cc1nc(/N=C(\O)CN2CCC(Oc3ccc(F)cc3)CC2)sc1C(=O)N(C)C	19656808	MDTVYRRQKNKVCJ-UHFFFAOYSA-N	420.510	3.424	30	40	HGEB	
Cc1ccc(C(=O)N(C[C@@H](C)C#N)C2CC2)cc1S(=O)(=O)NCc1ccccc1	89651282	CTUDROFGNDQBSG-INIZCTEOSA-N	411.527	3.238	30	40	HGEB	
C=CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(F)cc(F)c21	101042167	LMQDQXAVISAAJO-UZYVYHOESA-N	408.451	3.312	30	40	HGEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCN(C)C)c1	102879720	GAWYBPJDGUBGAV-JBCNATCCSA-N	408.498	3.459	30	40	HGEB	
O=C(O)COc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	408931730	PMRXFXUEMKGTDQ-CIAFOILYSA-N	419.275	3.500	30	40	HGEB	
Brc1ccccc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1	409337356	ZUTFHZWHMROWPX-MOSHPQCFSA-N	416.327	3.281	30	40	HGEB	
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3ccccn3)cs2)n1	585294326	POZOUMQOLKJADU-GOSISDBHSA-N	419.514	3.267	30	40	HGEB