smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@H]1CO[P@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	5723430	VCSNHCRYVZGOAM-LDWJRDSOSA-N	409.611	3.717	30	40	HHEB	
COCc1c(C(=O)OCC(=O)NC2(C#N)CCCCC2)sc2cccc(F)c12	6851112	RHHAKZLBSCMGMT-UHFFFAOYSA-N	404.463	3.686	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccccc2)cc1	9015480	IIARNICRJAWENJ-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
Cc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13119392	UWTAYGKZYAQHDW-UHFFFAOYSA-N	405.888	3.860	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)cc1Cl	15554019	OTAYEMMXYAPPOU-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
C/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccc(O)cc1O	103459384	AGQXCARPJOAJOC-AMFUOEKDSA-N	404.289	3.803	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(C(=O)c2ccccc2)N=C1C	408944380	UNJWNNVKBGXBAH-QGOAFFKASA-N	423.266	3.903	30	40	HHEB	
C=CCNC(=O)c1c(NC(=O)c2ccc(OC)c(OC)c2)sc2c1CCCC2	5027480	WNKVNZGWLIOWSP-UHFFFAOYSA-N	400.500	3.812	30	40	HHEB	
CCOC(=O)c1cnn(-c2ccc(C(=O)N(CC#N)Cc3ccccc3)cc2)c1C	59422346	REYXPYPPUWUHIO-UHFFFAOYSA-N	402.454	3.523	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12	100751731	DEJVPOYJWFGKEG-NOKJCPCZSA-N	422.569	3.582	30	40	HHEB	biogenic
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1B1OC(C)(C)C(C)(C)O1	225969888	CUYGWXGMUVMIAB-UHFFFAOYSA-N	406.213	3.960	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O	409049608	XFGSGNOOZFUULB-GXDHUFHOSA-N	410.289	3.916	30	40	HHEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1	950978	GTKZNCBPIJJZNN-QFIPXVFZSA-N	402.454	3.888	30	40	HHEB	
C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	1320648	VPFTUPRXDKIQOA-HXUWFJFHSA-N	400.272	3.832	30	40	HHEB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)N(C)C1(C#N)CCCCC1	7018205	KHCNYVOZOPRDIT-UHFFFAOYSA-N	411.333	3.549	30	40	HHEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1	9763442	BNBUXUYMMAVGSJ-BJUXRVGASA-N	419.909	3.789	30	40	HHEB	
CCOC(=O)c1c(/N=C/c2c(C)nn(-c3ccccc3)c2O)sc2c1CCN(C)C2	12364046	BHAVBJZWFVCQAV-FSJBWODESA-N	424.526	3.863	30	40	HHEB	
C=CCOc1ccccc1C(=O)N1CCN(c2ccc(Cl)cc2[N+](=O)[O-])CC1	12552506	GFWDWWDXVUKSAC-UHFFFAOYSA-N	401.850	3.775	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O	14011177	FNVUBJLXJPVMJF-UYRXBGFRSA-N	420.465	3.748	30	40	HHEB	
COc1cc2c(cc1OC)CN(C/C(O)=N/c1nc(-c3ccccn3)cs1)CC2	19664461	NZZZXGPUKPFLLM-UHFFFAOYSA-N	410.499	3.869	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(C)cc2)n(C)c1=O	97954236	IRPDYEVQQWUKNS-SFHVURJKSA-N	423.561	3.963	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	102499442	CYJQNNARXSIVKS-HOGKFDNTSA-N	422.525	3.549	30	40	HHEB	
COC(=O)c1ccc(COc2cccc(/C=N/n3c(SC)nnc3C(F)F)c2)o1	2792755	PFOKHIZEEJVFEQ-ZVBGSRNCSA-N	422.413	3.778	30	40	HHEB	
O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N/OCc1ccc(C(F)(F)F)cc1	5668833	ZCXFSGQWTAFNFC-FIPABFPSSA-N	416.399	3.923	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1	5996358	XGLKSAJRMYOGSJ-AWEZNQCLSA-N	412.437	3.942	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)[C@@H]3Cc4ccccc4S3)n2)n[nH]c1=S	12789193	CZHYSSOECNMBEG-AWEZNQCLSA-N	415.569	3.829	30	40	HHEB	
C=CCN(C(=O)[C@H]1CC(=O)N(c2ccccc2OC)C1)c1nc2c(s1)CCCC2	23656573	KNEVGFSJDNHYDW-HNNXBMFYSA-N	411.527	3.603	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	26456558	KBJSLBQMFPRGPU-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
CCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OC	408726916	WOGKQBXRIJVYIO-DHRITJCHSA-N	400.434	3.976	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)c1O[C@H](C)C(=O)O	409221498	RDWRRCAULXDUBT-FUJWUJENSA-N	412.467	3.781	30	40	HHEB	
CN(C)c1ncc(CN2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1	585295453	ZPMVHQURAPDAOU-SFHVURJKSA-N	420.546	3.737	30	40	HHEB	
C[C@@H](Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)C(=O)O	1531383608	OEIZAOJTTVNLPB-FYHAJLKWSA-N	413.433	3.798	30	40	HHEB	
COc1cccc(/C=N/Nc2cc(-n3nc(C)cc3-c3ccccc3)ncn2)c1O	4952806	GEDOTHCIFYYXNL-DHRITJCHSA-N	400.442	3.798	30	40	HHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2cccnc2Cl)n(-c2ccccc2)c1C	12823337	FKWRFCLPFPTVHG-UHFFFAOYSA-N	408.845	3.810	30	40	HHEB	
COc1ccccc1OCCOc1c(Cl)cc(/C=N/n2cnnc2)cc1Cl	4512309	TUSADXBCJMHFEH-AUEPDCJTSA-N	407.257	3.934	30	40	HHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1cc(C)on1	6565263	HZVSSRCYFQNUHP-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
Cc1ccc(C)n1-c1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408740258	JQCUOSNERXHZRG-PGLVWIQMSA-N	416.506	3.861	30	40	HHEB	
C=CCNc1oc(-c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)nc1C#N	12421336	CLKOQOXRVBXDKN-UHFFFAOYSA-N	408.483	3.632	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc(Cl)cc2)N2NN=NC2=N1	1417472	MPSGRAXLKVXQBR-KRWDZBQOSA-N	409.833	3.557	30	40	HHEB	
C=CCN(C(=O)c1ccccn1)[C@H](C(=O)NCc1ccccc1)c1ccccc1F	4861504	JVACZIQGXRAIBG-QFIPXVFZSA-N	403.457	3.907	30	40	HHEB	
COc1cc(/C=N/OCC(=O)N[C@@H]2CCCc3ccccc32)cc(Cl)c1OC	5470421	GDNMWMOGQULVFJ-BYWZACNXSA-N	402.878	3.902	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/c2cc(S(=O)(=O)N3CCCCC3)ccc2O)ccc1Cl	12599973	LVVUJKJENVCOBE-UDWIEESQSA-N	423.878	3.879	30	40	HHEB	
CC(C)OC(=O)C[C@@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl	12920735	AUYBADFDNQZGDK-GOSISDBHSA-N	400.862	3.790	30	40	HHEB	
O=C1/C(=C/c2cccc([N+](=O)[O-])c2)SC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1	13661309	XQXVZALZZYMHOR-PFVOVTSXSA-N	414.424	3.738	30	40	HHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(Cc2ccco2)CO1	13730346	BORDVUSZKNMPSP-NKVSQWTQSA-N	403.390	3.977	30	40	HHEB	
O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2ncnc3c2cnn3-c2ccccc2)cc1	16523969	WWWSXUYSYRUXEB-DHRITJCHSA-N	424.424	3.960	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)C(F)(F)c1ccccc1	40114801	ZRALZPIBXCATCR-UHFFFAOYSA-N	421.469	3.668	30	40	HHEB	
COc1cc(/C=C/C(=O)Nc2cccc(CCN(C)C3CC3)c2)ccc1OCC#N	95460072	QYCXILVAIHUUMH-YRNVUSSQSA-N	405.498	3.886	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)n1	215747080	QNCUUDDFRWKQNQ-UHFFFAOYSA-N	424.526	3.902	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1	224905676	SKOQQZOMSBAAAE-UHFFFAOYSA-N	409.851	3.588	30	40	HHEB	
C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/n1cnnc1	408975771	MZYWXYUTBDCIGT-XKHFHUKESA-N	411.510	3.826	30	40	HHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)ccc1OCC#N	4503824	HFIZJSNPSWHXST-NRFANRHFSA-N	420.469	3.563	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3ccccn23)n(Cc2cccs2)c1C	9866565	DEZSYKKWFFSRFQ-UHFFFAOYSA-N	422.539	3.860	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)c2cccnc2N2CCCC2)C(C)(C)c2ccccc21	13198685	PYAJMYCUPNYXRK-QNGOZBTKSA-N	405.498	3.719	30	40	HHEB	
C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	13311426	KKEKLEUWEJUCRA-SPLOXXLWSA-N	418.486	3.959	30	40	HHEB	endogenous,in-man
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)cc1	64473859	KPPRTWXHELUHPP-UHFFFAOYSA-N	414.509	3.956	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc1OC	137605608	YYHGRUCPHCRICZ-OFDIPOHZSA-N	418.496	3.511	30	40	HHEB	
O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccccc1O	408752828	KMONRADEBMTWCU-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cccc(O)c2)[nH]1	408975215	JGOHCMNUZLDYFK-LZCVXGSNSA-N	421.480	3.707	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1	1004099	FTDXVERAJGYCCM-VGOFMYFVSA-N	400.475	3.840	30	40	HHEB	
C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc12	1074409	OHTQEPPXXDVEDH-HXUWFJFHSA-N	416.403	3.955	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2F)c2ccccc21	1889270	OVDMLRSXPNLTNE-HNENSFHCSA-N	408.429	3.658	30	40	HHEB	
Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2395526	IDMIDBFHWOJXJR-VULFUBBASA-N	407.437	3.696	30	40	HHEB	
CC(=O)Nc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1	2770061	ONPDTCCWIQYILF-HZHRSRAPSA-N	423.494	3.536	30	40	HHEB	
Cc1cc(N/N=C/c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3	5552533	KDOGTBIAIRUFRD-WYMPLXKRSA-N	415.453	3.516	30	40	HHEB	
CCOc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	8844192	XVDIDHMHXSNACA-CQSZACIVSA-N	420.494	3.827	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)o2)cc1OC	18200514	OFMPRNLPVAPUSU-ZUOKHONESA-N	421.453	3.992	30	40	HHEB	
N#Cc1nc(COc2cccc(Br)c2)oc1NCCCn1ccnc1	27583714	IYISQOCQJSXGSB-UHFFFAOYSA-N	402.252	3.586	30	40	HHEB	
CN(Cc1cccs1)C(=O)CO/N=C(\N)c1ccc(OCc2ccccc2)cc1	48312730	AWVGBYVGQDOFDA-UHFFFAOYSA-N	409.511	3.623	30	40	HHEB	
N#Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@@H]3C2=O)cc1	102764308	YJUDYOPKUHFMAL-FKBYEOEOSA-N	413.408	3.748	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OCC)cc1	224603767	YDUGOBMONQKEHE-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1	102787595	NQRLOIZLVALEDN-FCDQGJHFSA-N	419.934	3.724	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc(O)c1	8023428	UQYCSVHAMNDSFN-GOSISDBHSA-N	401.484	3.847	30	40	HHEB	
Cc1nc(NC(=O)c2ccc(CN3CCSCC3)cc2)sc1SCC#N	58244794	KWIDTPUHGVSGSY-UHFFFAOYSA-N	404.586	3.868	30	40	HHEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)cc1Cl	3483225	LKCVSHSIYPYPLG-UHFFFAOYSA-N	423.812	3.852	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1	409132830	KESOGAKBZKOIQD-FQEVSTJZSA-N	423.440	3.869	30	40	HHEB	
COc1ccc2nc(/C=C3\C(=O)c4ccccc4S(=O)(=O)N3C(C)C)ccc2c1	13734374	RZIHONYZLKXWBC-DEDYPNTBSA-N	408.479	3.880	30	40	HHEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2nc3ccc(CC)cc3s2)c1	14227131	GNPSARQCXYOEGF-UHFFFAOYSA-N	401.513	3.575	30	40	HHEB	
CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C)cc1C	4616346	PCVUVQZZHFOZBJ-OEAKJJBVSA-N	401.532	3.588	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC	409209779	HZAUXDLWLPRDIM-VVBXCHJUSA-N	405.472	3.638	30	40	HHEB	
CCN1C(=O)[C@@H](Cc2ccc(OC)cc2OC)S/C1=N/c1ccc(OC)cc1	409149961	WNJRGEJQIQFTSE-XKXPVHLMSA-N	400.500	3.907	30	40	HHEB	
O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F	68591358	MMYZCGYSOLTTCU-UHFFFAOYSA-N	414.176	3.845	30	40	HHEB	biogenic
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)N(C)C	12938379	FUDSSPAICQFQBB-DNVCBOLYSA-N	423.904	3.778	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1	4728094	KKUUBILUKHOVEW-SPEDKVCISA-N	407.441	3.619	30	40	HHEB	
Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3cccc4ccccc34)nc12	35315908	GVZSNPUSSWPEIC-UHFFFAOYSA-N	416.506	3.959	30	40	HHEB	
N#Cc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(Cc2ccccc2)C3)cc1	23153801	FUEAGRUECBMMFJ-UHFFFAOYSA-N	416.506	3.529	30	40	HHEB	
COC(=O)c1c(/N=C/c2cc(Br)ccc2O)sc2c1CCN(C)C2	2297426	MMWKBYGDWWNRBD-UFWORHAWSA-N	409.305	3.741	30	40	HHEB	
C[C@@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	7204579	LFBJRHFMHRNLMX-SSDOTTSWSA-N	401.801	3.722	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)c1C#N	9713800	DRGYKFUOCJXOLX-CQSZACIVSA-N	424.551	3.663	30	40	HHEB	
O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(O)c([N+](=O)[O-])c1	15930472	DBTXFDUDLVZBQV-ZSOIEALJSA-N	420.244	3.955	30	40	HHEB	
Cc1cccc(C)c1NC(=O)/C(=N/NC(N)=S)[C@@H](C)C(=O)c1ccc(Cl)cc1	17191850	IYDVSJHFCIYTOY-MDLWCUQPSA-N	416.934	3.604	30	40	HHEB	
CC1=C(C(=O)NCc2ccccc2)[C@@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O	35183273	JONGFVSBMJHZPT-JOCHJYFZSA-N	407.473	3.966	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(F)cc1	59139863	RDMMMEKIXWKGAL-UHFFFAOYSA-N	424.497	3.732	30	40	HHEB	
CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1	101650701	BXLDYYYTQNFDRS-SGRLSNSRSA-N	412.471	3.747	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2ccc(C)cc2I)s1	225032146	BCRXQYRMUQJJAD-UHFFFAOYSA-N	417.297	3.982	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccc(Cl)c([N+](=O)[O-])c1	254473122	YXCVWAPAWJPSSC-UHFFFAOYSA-N	407.611	3.786	30	40	HHEB	
COC(=O)c1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1	409134381	OBQYGFRGKQTVQP-GDNBJRDFSA-N	400.843	3.527	30	40	HHEB	
CCOc1cc(/C=N/O)c(Br)cc1OCC(=O)Nc1ccccc1OC	668545	CNXGUGUHBCYARC-KEBDBYFISA-N	423.263	3.682	30	40	HHEB	
Cc1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccnc1	3293530	GPOOWTJDCJBNOC-QFIPXVFZSA-N	420.542	3.784	30	40	HHEB	
COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1	4680244	VAIFFDRJRVGNKV-QTFLQNGUSA-N	411.439	3.924	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1	6786616	RRVLTZAFAAMDRA-UYAOXDASSA-N	411.429	3.592	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(F)c1	8132272	JOBGWLSZEFVKFU-MRXNPFEDSA-N	413.474	3.748	30	40	HHEB	
COc1cc(OC)cc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)c1	12480917	LBKJRDXDDKJTEG-UHFFFAOYSA-N	404.470	3.582	30	40	HHEB	
CC(C)[C@@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCO2	14124379	XNVIGPDLVRMEDP-OAQYLSRUSA-N	411.527	3.805	30	40	HHEB	
C=CCN(C(=O)CN1C(=O)COc2ccccc21)c1nc(-c2ccccc2)cs1	14723736	WTGPPWGZEFGJOS-UHFFFAOYSA-N	405.479	3.755	30	40	HHEB	
N#Cc1ccccc1OC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	15542197	YKFAIJOPEUFEPS-UHFFFAOYSA-N	418.474	3.919	30	40	HHEB	
Cc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccc(Cl)cc1	19821560	TWNKGLSPSMBWAG-UHFFFAOYSA-N	412.840	3.929	30	40	HHEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2c(F)cccc2Cl)CC1	21902426	KZSJDBQYSCHDJM-UHFFFAOYSA-N	406.914	3.559	30	40	HHEB	
CSc1nnc(C)n1N/C(S)=N/C(=O)c1ccc(-c2ccc(C)c(C)c2)o1	33732257	IEEXDNFIWXUAAS-UHFFFAOYSA-N	401.517	3.855	30	40	HHEB	
CCc1cccc(C)c1-n1nnnc1C1(N(CC#N)N=O)C2CC3CC(C2)CC1C3	35622320	AVLXAOCCZKCKCR-UHFFFAOYSA-N	405.506	3.692	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\SC(=N)N=C2c2ccccc2)cc1	100846303	ZIQVSCRPPJCSLU-LRHRSDTJSA-N	415.544	3.613	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(Cl)cc2Cl)C1=O	409086489	ZUQXJBRXPOPZLG-GHXNOFRVSA-N	400.283	3.951	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)N=C1SCC(=O)Nc1ccccc1	625438	MZBCBGYCGNMKKT-HMMYKYKNSA-N	420.538	3.850	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)ccc1OC	1476187	SETLCXIVWMRFBX-FQEVSTJZSA-N	405.450	3.835	30	40	HHEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc(C(F)(F)F)cc3)c(=O)c2c1C	3177563	SEIOOOHDPVTHOV-LIMNOBDPSA-N	409.389	3.844	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccccc1F	4816282	BTUKLYJILDEVHT-UHFFFAOYSA-N	418.523	3.805	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1	4860517	CBALFVVIWBBBOK-AZUAARDMSA-N	413.525	3.832	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1	4987473	OTNHQLWJIQUJCV-FUHWJXTLSA-N	407.466	3.717	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1	6407174	KVNIYTZHGOYWQT-OAQYLSRUSA-N	409.482	3.927	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@@H]2c1cccnc1	9433847	MINDHMDZYSQEBC-GOSISDBHSA-N	424.464	3.749	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc(N)nc(N)c32)cc1	10339124	CCJVMTZCAWQBII-HNAYVOBHSA-N	413.481	3.608	30	40	HHEB	
CCOc1ccccc1N1CCN(C(=O)CSc2nc(C)c(C)c(C)c2C#N)CC1	24769546	ZWFRCAMMDIKYIV-UHFFFAOYSA-N	424.570	3.718	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1=O	33320899	XRYJUVBFGFECFD-VQTJNVASSA-N	419.525	3.595	30	40	HHEB	
COc1ccc(-c2nc(NCc3ccc(CN4CCCC4)cc3)nc(O)c2C#N)cc1	40130015	AMBAWPVBMWROMX-UHFFFAOYSA-N	415.497	3.937	30	40	HHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)/C=C/c2ccc(F)c(Br)c2)c1	44027747	BSJQLUNSEIVSDH-VQHVLOKHSA-N	412.280	3.735	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	100201618	JKQPECWDYAOZKA-LQSLNPOOSA-N	417.421	3.550	30	40	HHEB	
CC(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302141	JXYWDEBLIFHMJP-QSDHIIRHSA-N	414.552	3.725	30	40	HHEB	
CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N\Nc1nc(C)c(C(C)=O)s1	104302387	HAGYLYAKAZORDG-YNBGFKIQSA-N	401.517	3.886	30	40	HHEB	
Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	409353545	MZTKNOSXHRTOFR-UNOMPAQXSA-N	421.478	3.881	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1ccc(OC)cc1	5208603	GQKUCOUBOGXZSE-MAUKXSAKSA-N	400.548	3.927	30	40	HHEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1c(C#N)oc2ccccc12	7778524	CZGZMNMXCOIGJO-UHFFFAOYSA-N	411.439	3.737	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1cccs1	7990979	DPCXIZSGNBCZHP-CQSZACIVSA-N	403.529	3.894	30	40	HHEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccccc2F)CC1	12418552	HUXXNQZHJJULEK-ZHACJKMWSA-N	402.429	3.818	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1	12912822	HJVMFQWZKRBYPP-UHFFFAOYSA-N	418.584	3.997	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1	48324797	JAGVSPIPDKYNJE-JBYIUTFZSA-N	401.526	3.823	30	40	HHEB	
O=C(O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(Cl)cc2)S1	100088846	ZKZZWSBHLNIRGN-QQMHEVNUSA-N	418.858	3.675	30	40	HHEB	
CN(c1ccc(F)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	224170142	KMDRZPCEOJSRSY-UHFFFAOYSA-N	423.469	3.969	30	40	HHEB	
COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1ccccc1C#N	408624587	VDRSCQOULHABGB-UHFFFAOYSA-N	404.289	3.765	30	40	HHEB	
Oc1ccc(/C=N\Nc2ccc(C(F)(F)F)cn2)cc1I	408962831	JVOOMTJGBQXWEU-SWNXQHNESA-N	407.133	3.857	30	40	HHEB	
CCOC(=O)c1cc(C#N)c(N2CCN(c3ccccn3)CC2)nc1-c1ccccc1	1404276	JZKXGDVUHZCZAG-UHFFFAOYSA-N	413.481	3.519	30	40	HHEB	
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1	2251918	KVHBAGASCUNSPQ-JFLMPSFJSA-N	424.464	3.614	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccco5)nc4c32)cc1	5346085	XOYFBRHPISLVOO-SFHVURJKSA-N	402.410	3.780	30	40	HHEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(Cl)cc3)nc2C#N)CC1	8844459	OFTOOHZSJHAJHU-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	9057178	ZXXPTZIOIOHKFU-XDHOZWIPSA-N	423.446	3.642	30	40	HHEB	
C=CCc1cc(CN2CCC(NC(C)=O)(c3ccc(F)cc3)CC2)cc(OC)c1O	12344206	NGEONBCGVPMWDA-UHFFFAOYSA-N	412.505	3.896	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccccc4F)CC3=O)n2)cc1OC	13552239	JZZXSYWKMIJSQY-UHFFFAOYSA-N	411.458	3.683	30	40	HHEB	
C=CCN1CCN([C@H](c2ccccc2Cl)c2nnnn2C2CCCCC2)CC1	20121693	MRDVEIYTNVENGR-HXUWFJFHSA-N	400.958	3.725	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1N	33040695	VKXHVAZLAXCBCQ-UHFFFAOYSA-N	414.296	3.996	30	40	HHEB	
Cc1ccccc1NC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311306	JAGSYDYSUUYDJJ-UHFFFAOYSA-N	419.510	3.932	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	35403792	RDLJZNUMTRHEIM-QJHWXYEWSA-N	415.486	3.543	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)C1	36384008	WWWHUAIJESDEEB-JXFKEZNVSA-N	406.511	3.905	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(O)c(OCC)c2)C(=O)N(c2ccccc2)C1=S	38163574	UOOTYRLYKYHFFV-GHRIWEEISA-N	408.479	3.521	30	40	HHEB	
Cc1ccc(N2CCN([C@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)c(C)c1	40284041	WQNMPXBWUYOWAG-QHCPKHFHSA-N	418.497	3.635	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)c(C)c1	102709544	WLVQFNPYBZCOPZ-MRJHHRETSA-N	424.497	3.637	30	40	HHEB	
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)ccc1O	257477910	LUXHNMNHDPKHBY-KJPOAIDHSA-N	404.503	3.681	30	40	HHEB	
N#Cc1ccc(Nc2nccc([C@H]3CCCN3CCOCc3ccccc3)n2)cn1	585294687	UBELLCIALNDDQS-JOCHJYFZSA-N	400.486	3.841	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccnc1)n1nc(C(F)(F)F)nc1N2	6923178	AEEFYHVONGIISJ-BZNIZROVSA-N	401.348	3.701	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	102805671	KRMKRIWSEOVBPS-WOOAAIBNSA-N	405.841	3.752	30	40	HHEB	
C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1ccc(OC)cc12	106549918	OODAULFPIFHSNS-IPJJNNNSSA-N	410.495	3.585	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	3556252	CIQWJIGXBCNOBA-UHFFFAOYSA-N	423.498	3.756	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	5051336	BWDSEVSMJZAYED-KRWDZBQOSA-N	409.354	3.576	30	40	HHEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)cc1OC	13734407	MPEDDYRXLAGNRH-OLIBUNOHSA-N	423.465	3.651	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)s1	4312093	PQIZRXSPQDCHLI-MRXNPFEDSA-N	419.934	3.553	30	40	HHEB	
CCOc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCc1ccc(F)cc1	409340322	VADCLOTTXNHYOI-UFFVCSGVSA-N	404.488	3.998	30	40	HHEB	
N#Cc1c(NC(=O)c2[nH]nc([N+](=O)[O-])c2Br)sc2c1CCCCC2	5631053	ABNPVXIEEGVIQQ-UHFFFAOYSA-N	410.253	3.535	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	4526124	FGGLMAHLPJRVDT-YVNYAFNXSA-N	411.461	3.668	30	40	HHEB	
C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1-c1ccc(Cl)cc1	4143988	RWMZBDCKOOPLDX-UHFFFAOYSA-N	410.890	3.639	30	40	HHEB	
C/C(=N\OCC(=O)OCc1cc(=O)oc2cc(C)c(C)cc12)c1ccc2c(c1)OCO2	9962018	DYYAVKHGHACXGT-BUVRLJJBSA-N	423.421	3.623	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(O)cc2)cc1	12389294	ABLXFKFCSRJBFC-VBKZILBWSA-N	404.426	3.763	30	40	HHEB	
N#CCCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc21	12628124	ABYIYWPDUDSZKS-HXUWFJFHSA-N	406.511	3.642	30	40	HHEB	
N#Cc1c(NC(=O)CCSc2nnnn2-c2ccccc2)sc2c1CCCCC2	14129658	IBVRSUUIFDLGML-UHFFFAOYSA-N	424.555	3.985	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1	17180105	LPSQLVOLHMQEAC-OAQYLSRUSA-N	400.434	3.869	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)C(C)C)CCO1	19085863	AVOIOLDHBLNNKK-RUZDIDTESA-N	424.516	3.591	30	40	HHEB	
C#CCOc1ccc(CN2C[C@@H]3[C@@H](CCC[C@@]3(O)c3ccc(C)cn3)C2)cc1OC	19215950	ZFJGSNFRBQEIEP-BKSPAHHJSA-N	406.526	3.530	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCN(c3nc4ccccc4s3)CC2)cc1Cl	32819958	AKXBAOZKYIZOGA-UHFFFAOYSA-N	411.918	3.582	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4F)CC3)c2C#N)C1	35500481	WTFLBXIHCXYIDB-HNNXBMFYSA-N	412.534	3.644	30	40	HHEB	
O=C1C(Br)=C/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	100568618	IESXDPKQJPXYRP-CYVLTUHYSA-N	410.676	3.993	30	40	HHEB	
C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)cc3OC)no2)c1	219793791	YZVILCIAZTUIQA-UHFFFAOYSA-N	409.442	3.639	30	40	HHEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c1C	408749146	DTPZOLRHNOSJET-KSEXSDGBSA-N	407.430	3.938	30	40	HHEB	
C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)c2ccccc21	408917292	QLIITVASSUHHDV-PDGQHHTCSA-N	405.454	3.798	30	40	HHEB	
C=CCNc1nnc(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)s1	5783649	JCFRYKFQXVPXRF-UHFFFAOYSA-N	412.562	3.667	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(F)cc1	6785300	UVWTWBNDKBMVHP-GHNGSUTGSA-N	402.491	3.651	30	40	HHEB	
N#CC1(NC(=O)COC(=O)c2ccc(-n3cnc4ccccc43)cc2)CCCCC1	7139800	DUMPQZZJWVRRCS-UHFFFAOYSA-N	402.454	3.525	30	40	HHEB	
N#Cc1c(SCC(=O)Nc2ccc(F)c(Cl)c2)sc2c(O)cc(=O)[nH]c12	13568727	NCAJYJFBXYJBGF-UHFFFAOYSA-N	409.851	3.690	30	40	HHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OCC)c1O	19531818	YFYBSIJREZMZLH-LJQANCHMSA-N	421.545	3.832	30	40	HHEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)c1	19973897	NUSIMDXILZIRJE-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
CCOC(=O)Nc1ccc(NC(=O)Nc2cccc(CN3CCCC3=O)c2)cc1C#N	89984757	BRQCBKRRJRPIPL-UHFFFAOYSA-N	421.457	3.893	30	40	HHEB	
CCOC(=O)Nc1ccc(NC(=O)Nc2ccccc2CN(C)C(C)=O)cc1C#N	89984758	HSIRLTDRMIXJPV-UHFFFAOYSA-N	409.446	3.749	30	40	HHEB	
CCOc1cc(/C=N/N=c2nc(O)c3ccccc3n2-c2ccccc2)ccc1O	408731636	MLVIFPWLPSJZNV-BUVRLJJBSA-N	400.438	3.770	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2c(C)nn(CC)c2C)nnc1-c1ccc(F)cc1	4985755	RDCBTQKKHCOJPZ-UHFFFAOYSA-N	414.510	3.834	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)c(C)c1	18151802	RMLAEOJRFACXDP-OAQYLSRUSA-N	408.498	3.534	30	40	HHEB	
COc1cc(C#N)ccc1OCc1nnnn1-c1ccc(Cl)cc1C(F)(F)F	59926173	OYWBEUWQKCRLQA-UHFFFAOYSA-N	409.755	3.794	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)cc1	226694156	AWLIAFIBRXBARA-XACRNBPZSA-N	418.449	3.654	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H](/C=N/c3ccccc3Br)C(=O)NC2=S)cc1	408757595	AOKDAWIXAFQFJE-RNDVCUHJSA-N	416.300	3.524	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CC[C@@H](C)C3	724013	PAOSVVRUGAAJFO-CQSZACIVSA-N	417.600	3.873	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)cc2OC)c1	4987338	CFVGJLDTGHQKGN-BEFAXECRSA-N	407.466	3.717	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@H]2c1cccnc1	8970864	YXAOAHBKJWLIKA-SFHVURJKSA-N	424.464	3.749	30	40	HHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccccc1Cl)C2=O	20533471	BCXRNANGAZVHLZ-MOSHPQCFSA-N	417.889	3.757	30	40	HHEB	
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O	20610933	HMTZTHPKFKUEJG-UNOMPAQXSA-N	413.470	3.876	30	40	HHEB	biogenic
Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312947	LRGWHUSQQUKTHR-QSDHIIRHSA-N	420.600	3.875	30	40	HHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4c(F)cccc4Cl)c(=O)n3n2)cc1	3649308	CTKTXCLJZRKGKZ-BOPFTXTBSA-N	413.861	3.723	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	5013186	MQUWHMDIQWYUCW-LJQANCHMSA-N	410.426	3.982	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccco2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	5164423	UCTSFUMCGKDVKP-ILSIFQBBSA-N	409.445	3.526	30	40	HHEB	
C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@@H](C)c3ccccc3)c2)c1	14249795	AMMLHVUWJSESMY-KRWDZBQOSA-N	404.491	3.960	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1)[C@H]1CCc2ccccc21	89444390	QFPKMGXWHRYVBT-FQEVSTJZSA-N	418.522	3.922	30	40	HHEB	
COc1ccc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)cc1O	254429294	DXRVXXXAVJLRRZ-HBVKEFHRSA-N	404.503	3.681	30	40	HHEB	
COC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1	409288202	DSKVRPPDIZPQJQ-UHFFFAOYSA-N	419.481	3.878	30	40	HHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1O	409301106	ZOZWXZZXNBMNJO-UHFFFAOYSA-N	422.666	3.717	30	40	HHEB	
Cn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21	585293383	GEDLSZJEMOADQY-QHCPKHFHSA-N	409.497	4.316	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1	4728095	KKUUBILUKHOVEW-KGVIQGDOSA-N	407.441	3.619	30	40	HHEB	
COc1ccc(C[C@@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1	12195189	VTELDJRYVDPNLH-HHKSSKBBSA-N	420.494	3.760	30	40	HHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccc(O)c1	24672191	JIUWRZRDYBDWBW-NRFANRHFSA-N	402.535	3.969	30	40	HHEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(Cc2csc3ccccc23)CC1	24746821	GRHQBAUQPATZOU-QGZVFWFLSA-N	404.539	3.918	30	40	HHEB	
C/C(=N\N(C)C)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841718	UCGJQBNQOAVGBX-GZOYATSPSA-N	407.514	3.746	30	40	HHEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2F)N(Cc2sccc2C)C1=O	32803689	UBCYBYGGPXPHPE-RJHYDAJSSA-N	409.483	3.603	30	40	HHEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	58159549	GVNLNISKWJGFNO-OAHLLOKOSA-N	402.420	3.726	30	40	HHEB	
N#Cc1cccnc1OC1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1	96119265	AXVVXEBAAOUYGD-UHFFFAOYSA-N	411.461	3.868	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1	102797428	XVISSIVSXSIGBW-NHFXJNLRSA-N	404.422	3.695	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1	224475968	PWCNNMWIZXETCZ-UHFFFAOYSA-N	400.544	3.854	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)cc1	408623105	CVEUVBFNSCJRTK-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)cc1	408625546	VMHIQARKOSZCQD-UHFFFAOYSA-N	410.495	3.809	30	40	HHEB	
CC(=O)c1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408751744	CAJBAZCFXKRCII-ZOVQAKDCSA-N	421.452	3.639	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(C)c1	409347212	MWWJPSMNEQMUTP-UHFFFAOYSA-N	415.449	3.880	30	40	HHEB	
COc1ccc(/C=N/Nc2nc(-c3ccc(N4C(=O)CCC4=O)cc3)cs2)cc1	4369997	QKEOWEWLVHWCHT-WSDLNYQXSA-N	406.467	3.918	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1	5323280	WKTFTNJUFSZQPZ-QRQCRPRQSA-N	402.454	3.711	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	5976469	BVOOUEWQWSAGKB-ZSTWQFLISA-N	404.466	3.946	30	40	HHEB	
C=CCn1c(SCc2cn3ccccc3n2)nnc1[C@H]1COc2ccccc2O1	6105811	OBUQXOVHHWPJEN-GOSISDBHSA-N	405.483	3.917	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(C)o1	6785055	TUIMPPBRTUOMTQ-LFVOPCPISA-N	400.475	3.643	30	40	HHEB	
COc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1	11027285	CKNSVNIDODSYMK-UHFFFAOYSA-N	424.482	3.750	30	40	HHEB	
CCOc1ccc2nc(NCCCNS(=O)(=O)c3ccc(C)cc3)c(C#N)cc2c1	19519950	KWDRHVIUZASMOV-UHFFFAOYSA-N	424.526	3.594	30	40	HHEB	
Nc1nc(N2CCCCC2)nc2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2	20635465	UNHAGEOCLSXZDZ-KRWDZBQOSA-N	420.473	3.522	30	40	HHEB	
COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1	20673757	SZSJQMMZWKGCAL-GOSISDBHSA-N	405.502	3.622	30	40	HHEB	
CC(C)(Oc1ccc(F)cc1)C(=O)OCC(=O)N(CCC#N)c1ccccc1F	23223462	ORVOCTIEGRIPKQ-UHFFFAOYSA-N	402.397	3.612	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1	48512856	OZJQSPITHLDKKB-ZDUSSCGKSA-N	400.533	3.719	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1	218340305	HZCSLSGKYHOHNB-CMKODMSKSA-N	403.887	3.661	30	40	HHEB	
O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@H]1CCCO1	250523035	DMCMPFBORDYPBA-VOIUYBSRSA-N	421.497	3.555	30	40	HHEB	
CCOC(=O)c1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)cc1	408777979	NJTDVTIXCLEZMH-HYARGMPZSA-N	412.467	3.685	30	40	HHEB	
CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(C)c(CC)c(C)c3C#N)C2=O)cc1	778153	BMOJAIUTMXLPGF-LJQANCHMSA-N	409.511	3.955	30	40	HHEB	
Clc1ccccc1/C=N/OCc1nc2c3cnn(-c4ccccc4)c3ncn2n1	2394242	LHQNTSMFVFIOLU-YSURURNPSA-N	403.833	3.667	30	40	HHEB	
CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1cccs1	6582961	WDUCROICKFUJOJ-UHFFFAOYSA-N	408.512	3.552	30	40	HHEB	
C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(C#N)c1	7243603	RUGDVVHVGGFDLQ-MRXNPFEDSA-N	400.486	3.982	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1	7338194	NLVWOUIHNHOUHA-KRWDZBQOSA-N	402.454	3.767	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1	8221823	YKJZCBIVAHBPDO-INIZCTEOSA-N	421.526	3.686	30	40	HHEB	
C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@H](c1ccccc1OC)C2	9938771	LNAZIMIHFBLBFP-MRXNPFEDSA-N	403.486	3.798	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)o1	18010089	BSCLKRALXPBAIA-FQEVSTJZSA-N	412.486	3.515	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(OCCO)cc1Br	22195839	DLNQMQOBNFGRHI-GOSISDBHSA-N	403.276	3.573	30	40	HHEB	
N#Cc1ccc(CN2CCCN(C[C@@H](O)COc3cccc4ccccc34)CC2)cc1	25303789	SADNTSMIJDIVHI-XMMPIXPASA-N	415.537	3.659	30	40	HHEB	
C=CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)OC)C2=O)cc1OCC	205688062	DODIBXPAGITSQD-NTEUORMPSA-N	411.863	3.513	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408532617	INHOKKWLXCLXBU-CQSZACIVSA-N	420.650	3.704	30	40	HHEB	
O=C(O)c1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)o1	408543794	TXJILYADJXTHHJ-LSFURLLWSA-N	405.370	3.730	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc(OCC)c1OCC	409074515	MMABHUMPYGOSCC-LVLBFHFTSA-N	419.499	3.810	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2ncccc2[N+](=O)[O-])c1C	409105468	HVDGZSYZIVITTL-SRZZPIQSSA-N	410.390	3.760	30	40	HHEB	
Cc1cc(Br)ccc1/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409230255	CTUWQCZEMHDUIK-XKZIYDEJSA-N	417.303	3.746	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(C(=O)O)cc1	2294636	RDUXAKCDGXSEMM-QGZVFWFLSA-N	406.394	3.821	30	40	HHEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	2318242	RPALSROAAWGMGM-LJQANCHMSA-N	400.482	3.869	30	40	HHEB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1C	3279936	WIJJTTFDJGDQAH-JTQLQIEISA-N	413.499	3.688	30	40	HHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1)OC	5799969	KGBBEDIFOHGWFT-GOSISDBHSA-N	401.846	3.537	30	40	HHEB	
Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(c2ccccc2)c2ccccc2)n1	6670015	LVJXCXHDFQPPBL-UHFFFAOYSA-N	408.465	3.921	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)c1	13713806	JEKRCZVWGIKLAF-HXUWFJFHSA-N	402.516	3.743	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2cc(=O)c3ccc(Br)cc3o2)s1	21351805	IYLIWNJFSHHDPS-UHFFFAOYSA-N	424.301	3.937	30	40	HHEB	
COC(=O)C1=C(/C=C/C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1Cl	31771859	RHMYPSDWHYSHHB-VYENPZKTSA-N	417.889	3.825	30	40	HHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225010813	UIHLRXCGCSAXQL-UHFFFAOYSA-N	415.240	3.878	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C1=O	409130780	UUZZIWVHAZNTBG-NTEUORMPSA-N	409.280	3.714	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)OCc2cccc(C#N)c2)cc1	5984323	HIEQZXPWQNTCQH-UHFFFAOYSA-N	406.463	3.740	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1)c1ccc2c(c1)OCCO2	9329838	BGDOVNMZZRPIHA-GOSISDBHSA-N	420.446	3.697	30	40	HHEB	
Cc1ccc(-c2nc(CN3C(=O)N[C@](C)(c4ccc(C#N)cc4)C3=O)co2)c(C)c1	12809495	ZZOZBBJIVKAQSU-HSZRJFAPSA-N	400.438	3.797	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc(O)cc2)nnc1[C@H]1COc2ccccc2O1	16726667	UNXAUERMXAITON-LJQANCHMSA-N	409.467	3.657	30	40	HHEB	
COc1cc(C(C)=O)ccc1COc1ccc(/C=N/n2c(C)nnc2C)cc1OC	2658689	SIUOQLZCEJJFSU-FSJBWODESA-N	408.458	3.576	30	40	HHEB	
CCSc1nc2n(n1)[C@@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(CCCC1=O)N2	4777004	JCKQLLZPUITNJE-HNNXBMFYSA-N	405.867	3.974	30	40	HHEB	
COc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	5260061	FZROJHQDELHKJC-ZHACJKMWSA-N	415.496	3.761	30	40	HHEB	
N#CCn1c(CSc2nnc(C3CC3)n2-c2ccccc2)nc2ccccc2c1=O	6128757	RSUOFXKSQGXCFA-UHFFFAOYSA-N	414.494	3.670	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccncc1	13549637	WEXIASGFPKBDOY-OAQYLSRUSA-N	424.497	3.650	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Cl)cc1	13551574	ZBPORWRQUVBCLE-PZLKWIMZSA-N	418.881	3.820	30	40	HHEB	
N#Cc1ccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)cc1	32868785	QUMWBEVHDVHCDG-UHFFFAOYSA-N	423.519	3.619	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	36638630	JBLMBSLTDCBJNC-GXXQIEGQSA-N	421.371	3.641	30	40	HHEB	
N#Cc1ccc(CN2CCC([C@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc1	69778028	NSJBDNCLNJTWMY-XMMPIXPASA-N	409.574	3.968	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1	100237039	FGGLMAHLPJRVDT-ZSTWFKNGSA-N	411.461	3.668	30	40	HHEB	
CN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc2ccccc2c1	226043405	BBDPFMMRYKSVKF-UHFFFAOYSA-N	419.506	3.654	30	40	HHEB	
COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242390321	AKNYKZKIJMYCMC-GUDVDZBRSA-N	420.328	3.854	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc(C(=O)O)cc1	408968251	XPIKCOOLGXIHBW-FSJBWODESA-N	422.397	3.722	30	40	HHEB	
COc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OCc1ccc(C(=O)O)cc1	409077166	DFEQLMUEQCEQBO-CHHVJCJISA-N	401.802	3.942	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O	409305849	XOKBORXYMOXFFG-UHFFFAOYSA-N	416.275	3.708	30	40	HHEB	
O=C1/C(=C/c2ccccc2Br)Oc2c1ccc(O)c2CN1CCOCC1	2347800	LEFWHLUBQPXPFA-WQRHYEAKSA-N	416.271	3.603	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)sc2c1CCCC2	3247506	ITEHONOSJYPLTP-UHFFFAOYSA-N	410.282	3.996	30	40	HHEB	
CC(=O)c1ccc(N2CSc3nc(-c4ccc(F)cc4)c(C#N)c(=O)n3C2)cc1	12321086	WOHZOEHCVROQSW-UHFFFAOYSA-N	406.442	3.651	30	40	HHEB	
COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3)nc2C#N)CC1	12418560	FKEJOGSWJJUPBT-VAWYXSNFSA-N	414.465	3.688	30	40	HHEB	
CCC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(C)CC2)[C@H]1c1ccccc1	20018804	RRPDXQKKCRKRJE-QHCPKHFHSA-N	403.530	3.551	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639214	YUFPNOOTLZAJLM-UURQHJBYSA-N	421.371	3.641	30	40	HHEB	
N#Cc1c(CCCNC(=O)Nc2ccc(Cl)cc2)nn(-c2ccc(F)cc2)c1N	32913499	IONZKXSTNFYNNL-UHFFFAOYSA-N	412.856	3.873	30	40	HHEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ncc(-c3cccc(Cl)c3)o2)C1=O	40060187	TWMDKHOULHWYGJ-NRFANRHFSA-N	406.829	3.834	30	40	HHEB	
Cc1ccccc1-n1nnnc1SCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	69494819	CCABKMJSBISCGF-MOSHPQCFSA-N	405.527	3.943	30	40	HHEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)c(Br)c(Br)c1O	96193678	DTYWKIHAYJZHDI-YWEYNIOJSA-N	405.042	3.632	30	40	HHEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)cc1	408586362	BLYFHVNLGFLLFM-FZNKKJTISA-N	403.482	3.634	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OC	408814904	HZUMMXJKDWGQCH-LFIBNONCSA-N	412.239	3.814	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1	409353355	JMKKCJOCGKOKIW-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
COc1cccc(OC)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2	3247220	GAKPVNYESXMMMV-UHFFFAOYSA-N	414.483	3.701	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1	6479694	OUJCOLULQXSPRS-UHFFFAOYSA-N	401.517	3.539	30	40	HHEB	
C=CCn1c(-c2ccccc2)nn(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=S	8378235	AJLBMKNOWSVWBU-UHFFFAOYSA-N	408.483	3.692	30	40	HHEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)Nc1cccc(C(=O)O)c1	2743944	SVNDJYFHUPQZGF-SRZZPIQSSA-N	413.890	3.853	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1C1CCCCC1	3485662	DOFHMEBWZVPNDQ-UHFFFAOYSA-N	400.548	3.929	30	40	HHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1	20233500	KYJMIBQJOYQUPE-XQNSMLJCSA-N	410.495	3.977	30	40	HHEB	
Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1	7781503	SKAGANWJNFOKFW-ANNUQZOISA-N	402.541	3.805	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1cccs1	5488697	GTLIFBQJZIPSKA-GHNGSUTGSA-N	402.491	3.651	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1cccc(C(=O)O)c1	408963071	MFVRYOAXAJDWAS-OJAARZAFSA-N	413.411	3.623	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	4859896	ZTIWLKCOHDOTGH-HXUWFJFHSA-N	413.525	3.832	30	40	HHEB	
C#CCn1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409292851	IFVMRJWXWMAGAU-UHFFFAOYSA-N	419.282	3.938	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCC[C@@H](C)C2)nc2cc(Cl)ccc2c1=O	32911042	WTKYIMCOOSRVLF-ZIAGYGMSSA-N	405.951	3.975	30	40	HHEB	
N#Cc1cnc(Nc2cccc([C@H]3CCCN3Cc3ccc(C(=O)O)cc3)n2)s1	585294333	PWVSOYJNHZSCSL-GOSISDBHSA-N	405.483	4.189	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccco1	13127719	HKDCAIHTARQGDD-FQEVSTJZSA-N	412.486	3.598	30	40	HHEB	
COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(F)ccc2O)cc(C#N)c1=O	5863513	CKKOHZOVSSTTTR-UHFFFAOYSA-N	412.804	3.755	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F	9662511	DHDNNWFNPYQLAI-JOCHJYFZSA-N	424.501	3.671	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1nc2ccccc2s1	9885206	AAZWZCYJCZLZBO-GOSISDBHSA-N	406.511	3.769	30	40	HHEB	
CCc1nnc(/N=C(\O)CN2CCC3(CC2)C[C@@H](O)c2cc(C)c(C)cc2O3)s1	43286580	BIBLGBKXQPSWDW-MRXNPFEDSA-N	416.547	3.656	30	40	HHEB	
C=CCO/N=C(\CCC)[C@@H]1/C(=N/OCC)CC(C)(C)[C@@H](C(=O)OC)/C1=N/OCC	101271682	BOBQKXQJIKLKKE-JDSRZJDXSA-N	409.527	3.965	30	40	HHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O	102862169	VOVRQMDHEMVJFR-JBCNATCCSA-N	419.433	3.924	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102889290	KOADRYWWFMIPIZ-LFVOPCPISA-N	419.368	3.755	30	40	HHEB	
O=C(Nc1ccccc1)/C(=N/Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1	102995973	QZJUULHPINVYJH-YYADALCUSA-N	401.422	3.747	30	40	HHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	137578887	RDLJZNUMTRHEIM-YRWWLWIFSA-N	415.486	3.543	30	40	HHEB	
N#Cc1ccnc(OCC2CCN(C(=O)Cc3ccccc3Br)CC2)c1	1775996243	HSKMBBGKEUOCPD-UHFFFAOYSA-N	414.303	3.576	30	40	HHEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnnn3C3CC3)c2C#N)C1	8395739	AJEHBLVIVOFSTO-NSHDSACASA-N	416.576	3.823	30	40	HHEB	
C#CCOc1cccc(CN2CCC(c3nc(O)cc(-c4ccccn4)n3)CC2)c1	12219330	KDUHOXJBYPCOAM-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1	13423909	BFMMORNCIMBGPN-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)c1	13713808	JEKRCZVWGIKLAF-FQEVSTJZSA-N	402.516	3.743	30	40	HHEB	
C=CCOc1ccc(/C=c2/sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1	16779422	ZAWJXYWJYMOOQB-DXGLHLNISA-N	405.454	3.573	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1	20265134	CDWSKPPKDGXOCT-NRFANRHFSA-N	424.497	3.765	30	40	HHEB	
COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1	20673759	SZSJQMMZWKGCAL-SFHVURJKSA-N	405.502	3.622	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	26479020	PVWMMVOTZCKSID-PTUXOGIPSA-O	409.550	3.908	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c(OC)c1	35311825	BFQSFCUQASWVSJ-UHFFFAOYSA-N	423.450	3.583	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1cccc(O)c1)c1ccc(O)cc1	66088232	GHSXLDLSXSYFDA-HXUWFJFHSA-N	403.390	3.586	30	40	HHEB	
C=CCn1c(C2CC2)nn(CN(CC(=O)OC)Cc2ccc(Cl)cc2)c1=S	96747838	DFPNGVQFYMVSGI-UHFFFAOYSA-N	406.939	3.764	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2\SC(=N)N=C2c2ccccc2)c1	100846305	ZIHKVFLBGGFBKM-LRHRSDTJSA-N	415.544	3.613	30	40	HHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1	102803515	WABHVNLQPUJHOD-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
N#Cc1c(CN2CCCN(Cc3cn4ccccc4c3C#N)CC2)cn2ccccc12	590614826	LRWCHFLXUXXNLK-UHFFFAOYSA-N	408.509	3.643	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(Cl)c2)o1	702757	PATGTGZENOSISQ-YJBOKZPZSA-N	401.846	3.999	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCCC[C@H]2/N=C/c2cc([N+](=O)[O-])ccc2O)c1	4393978	YEWPOUMZCXXLJY-MECGADHSSA-N	412.402	3.763	30	40	HHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccco2)nc1C	8817937	BQVHSMWSHSCWBX-HNNXBMFYSA-N	424.434	3.614	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1	19463081	NUBMJSGJKIHWGQ-CNPGNWEMSA-N	417.553	3.858	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1	19929317	TVGACMRCIPLOEY-JOCHJYFZSA-N	422.525	3.842	30	40	HHEB	
C=CCN(c1cccc(NC(=O)c2ccc(OCC)c(OCC)c2)c1)S(C)(=O)=O	225064712	ZJNRLAZLGOFSQO-UHFFFAOYSA-N	418.515	3.688	30	40	HHEB	
Cc1ccc(CCCN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	585293384	GJLOHMSDWMCRHK-JOCHJYFZSA-N	402.502	4.548	30	40	HHEB	
C=CCNC(=O)CSc1nnc(-c2ccc(OCC)cc2)n1-c1ccccc1F	3551153	WLKAGHORFPVABN-UHFFFAOYSA-N	412.490	3.866	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1	7156204	RJFFQLXVNJEBTD-KRWDZBQOSA-N	417.918	3.773	30	40	HHEB	
CCc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	8844191	YTBCJBKZMQAGIF-AWEZNQCLSA-N	404.495	3.990	30	40	HHEB	
COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(Cl)cc2)CS3)cc1	13734712	KEBOUVUEMZQQNV-UHFFFAOYSA-N	410.886	3.971	30	40	HHEB	
COc1ccc(CCN/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1OC	18062489	YSRONXZYDOACAX-UHFFFAOYSA-N	424.522	3.672	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc(Br)c1	102800308	LAGHPQZEZZSFJT-DPEHCCBOSA-N	422.300	3.579	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803640	YKKBGJJXSCTSPG-JBCNATCCSA-N	419.456	3.843	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H](C)CC)cc1)S(=O)(=O)c1ccc(C)cc1	224475398	BAYODFQATCLPGR-SFHVURJKSA-N	400.544	3.900	30	40	HHEB	
COc1ccc(/N=C\c2cc(Br)c(I)o2)cn1	408954166	ROKOXABLTSNPCP-NSIKDUERSA-N	407.005	3.801	30	40	HHEB	
COC(=O)COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	1083809783	IOIXIBPYMANQKI-UHFFFAOYSA-N	404.147	3.618	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)CC1	5252537	MOHJTJLAIOMUDA-KRWDZBQOSA-N	412.540	3.966	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCc3ccccc3F)CC2)nc2ccccc21	12116507	QZWPLYNUULZSDY-UHFFFAOYSA-N	406.505	3.937	30	40	HHEB	
O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1Cc1ccccc1	13550306	DHGRWSUBVNEDJU-BSYVCWPDSA-N	417.381	3.866	30	40	HHEB	
C=CCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015362	BPJJLGJNIFLQKI-RUZDIDTESA-N	412.537	3.833	30	40	HHEB	
CC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)c(C)c4)o3)nc2C#N)CC1	33026967	FINIHBVNZAZNCU-UHFFFAOYSA-N	420.469	3.671	30	40	HHEB	
CCN1C(=O)/C(=C/c2cn(Cc3ccc(C#N)cc3)c3ccccc23)N(C)C1=S	39556409	IVSQXLJQKAROJD-MTJSOVHGSA-N	400.507	3.981	30	40	HHEB	
C=CCOc1cccc(NC(=O)COc2ccc(I)cc2)c1	65749569	SPLIKKBLCXENCV-UHFFFAOYSA-N	409.223	3.874	30	40	HHEB	
N#CC1(c2ccccc2)CCN(C(=O)[C@@H]2CCCN2c2nc3ccccc3o2)CC1	96122611	AVYOJVCRMMCNIP-FQEVSTJZSA-N	400.482	3.881	30	40	HHEB	
COc1cccc(/C=N\Nc2nc(C)cc(C)n2)c1OCc1ccc(C(=O)O)cc1	109043425	RTNFYEJXAVBNPD-FMCGGJTJSA-N	406.442	3.825	30	40	HHEB	
Cn1c([C@H](C#N)C(=O)c2ccccc2I)nc2ccccc21	1041947	HLXABQPVOXBDIR-GFCCVEGCSA-N	401.207	3.668	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1	6412947	YFLZMFABUCWENS-IBGZPJMESA-N	406.394	3.924	30	40	HHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	6820449	DZLZNRHWMOXNJE-KBPBESRZSA-N	413.495	3.778	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	9662520	YUNXJSGNFCLSRV-QFIPXVFZSA-N	424.501	3.671	30	40	HHEB	
C=CCN(C(=O)Cc1ccc(OC)c(OC)c1OC)c1nc2c(s1)CCCC2	12782872	KBQVBOBLRMCJDQ-UHFFFAOYSA-N	402.516	3.809	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cc(OC)c(O)c(OC)c1	20633304	ASXWCCATCHNYMC-FQEVSTJZSA-N	421.453	3.777	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639182	HBBIYPQBBKRDDU-YZSZHRGGSA-N	418.943	3.517	30	40	HHEB	
Cc1ccc(-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	169331219	OQQJZGLUIDSANQ-ANZRZMEYSA-N	405.410	3.694	30	40	HHEB	
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c1	408898458	LNDBHIDBUWWHNY-YBFXNURJSA-N	405.819	3.821	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1	409132834	KESOGAKBZKOIQD-HXUWFJFHSA-N	423.440	3.869	30	40	HHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1	409355814	LOCRUXNXZRSNNF-UHFFFAOYSA-N	415.449	3.962	30	40	HHEB	
CN(/N=C/c1ccccc1O)C(c1ccccc1O)N(C)/N=C/c1ccccc1O	1694290	GQDOMQSSTFYFTI-FEZYOMQXSA-N	404.470	3.734	30	40	HHEB	
CCOc1ccccc1Nc1nnc(SCC(=O)N[C@](C)(C#N)C2CC2)s1	4843436	GLHAENZTVUDSPY-GOSISDBHSA-N	403.533	3.581	30	40	HHEB	
C=CCNc1nc(C(=O)OCC(=O)c2cc(C)n(CC(F)(F)F)c2C)cs1	5040325	DHDBPOHQRUZTSM-UHFFFAOYSA-N	401.410	3.761	30	40	HHEB	
N#Cc1c(NC(=O)c2nn(-c3cccc(Cl)c3)ccc2=O)sc2c1CCCC2	5484330	DDFTYXNLOPFCSA-UHFFFAOYSA-N	410.886	3.950	30	40	HHEB	
C=CCN(c1ccc(C(=O)Nc2cc(OC)c(Cl)cc2OC)cc1)S(C)(=O)=O	9094956	WYMPTVJJMALEKA-UHFFFAOYSA-N	424.906	3.562	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(Cl)cc2N)sc2c1CCCCC2	10731357	PLIMNIUZEMJXHL-UHFFFAOYSA-N	403.891	3.920	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19446445	MDIIQSJAPWCSBU-QHCPKHFHSA-N	405.542	3.810	30	40	HHEB	
O=C(/C=C\c1ccccc1)CCN1CCN(CCC(=O)/C=C\c2ccccc2)CC1	31861046	LHPSANGJHALMMV-XSYHWHKQSA-N	402.538	3.949	30	40	HHEB	
Cc1ccccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408740648	HUSYUURJHLHKIH-ANKPHQHTSA-N	416.300	3.524	30	40	HHEB	
COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1cccc(C)c1C	409252537	TUNRIFFSVSTUCJ-UKWGHVSLSA-N	407.264	3.900	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O	796018	QHVWLNLVYIXXIS-OAQYLSRUSA-N	419.433	3.815	30	40	HHEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc[nH]2)cc1)N1C(=O)c2ccccc2C1=O	825170	JHPOZDVNLDCCHV-YNYZQSIGSA-N	415.449	3.536	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1	3560172	FPHXEUIUUNOJPY-JOCSGSGBSA-N	409.825	3.821	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1	4814607	BALSVDIEXQLPRP-GFCCVEGCSA-N	401.517	3.716	30	40	HHEB	
Oc1c(Br)cc(/C=N/Nc2cncc(Cl)n2)cc1Br	5567091	DGDLROUOLSSOCH-HQYXKAPLSA-N	406.465	3.807	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc([N+](=O)[O-])cc1	6562723	XBSSYGBKPQNEFA-UHFFFAOYSA-N	409.471	3.595	30	40	HHEB	
Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc(O)c3ccccc3n1)[C@H]1CCCN21	13015611	LXPQBBJQZGVRJT-PXDATVDWSA-N	422.492	3.816	30	40	HHEB	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1	16427902	QHNGQEPQSZRBQR-KEBDBYFISA-N	420.834	3.602	30	40	HHEB	
Cc1ccc2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1C	20151347	LFQZFDGQXPRGMM-UHFFFAOYSA-N	420.538	3.624	30	40	HHEB	
COC(=O)c1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(CCC3=CCCCC3)c2C)c1	25963428	ZNKBVZBHHUZMRI-UHFFFAOYSA-N	421.497	3.698	30	40	HHEB	
COc1cccc(-n2c(C)cc(C(=O)[C@H](C#N)c3nnc4n3CCCCC4)c2C)c1	54726839	BSAZQKJQQFUTQI-FQEVSTJZSA-N	403.486	3.911	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310348	HWRLUAOOVCCYMP-GFGLJSBJSA-N	424.588	3.513	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(Cl)c(Cl)c1	102799251	XCRTXFRCCUWNRT-IBOXJLQUSA-N	410.253	3.963	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102805563	FTJGKWCWZLEXIR-LFVOPCPISA-N	408.410	3.909	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1	102872693	GILNLONIZATGTF-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(C)cc1	252515238	HZCSLSGKYHOHNB-NLWGTHIKSA-N	403.887	3.661	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OC)cc1OC	408848470	WYCSTJJIQHIIMM-FQEVSTJZSA-N	405.450	3.835	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)c(F)c3)S2)cc1	409139069	LZQYHWWZUMITTM-UYRXBGFRSA-N	413.474	3.563	30	40	HHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OC(C)C	409407926	WCIVQPUZHHMOKS-DFEHZGFQSA-N	402.878	3.667	30	40	HHEB	
COc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2C(C)C)cc1	2637545	QORXPMMVTVRELU-FQEVSTJZSA-N	401.536	3.681	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2ccccc2C#N)c1	3536422	UWGBSCCNIRGAGW-UHFFFAOYSA-N	406.463	3.740	30	40	HHEB	
O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@@H]2C=CC=C[C@@H]2OC1=O	4501878	XHQSQEUZFMRFBY-YOEHRIQHSA-N	409.488	3.529	30	40	HHEB	
N#Cc1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	4578389	YLUCYUXGDUKTCU-DAFNUICNSA-N	410.393	3.685	30	40	HHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1cn(-c2ccccc2)nc1-c1cccnc1	6684379	BBCUBCIAJZDBBA-CVKSISIWSA-N	406.449	3.835	30	40	HHEB	
CC[C@@H](C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1	7073023	XSKCQGKBDHIRTE-CQSZACIVSA-N	404.488	3.883	30	40	HHEB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2	8270362	QPVPWWMKHNMRMN-NSHDSACASA-N	415.540	3.889	30	40	HHEB	
C[C@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc2c(c1)OCCO2	8825450	WCJXNXROTIKYDL-HNNXBMFYSA-N	422.510	3.691	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3C)ccc21	9167088	LJOLLEVWAQRZDV-UHFFFAOYSA-N	418.490	3.873	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Br	13563322	TYZWCRMYZVEUJA-CYVLTUHYSA-N	402.208	3.548	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O	16903585	PNMOONNAJHXUDH-PMACEKPBSA-N	419.525	3.595	30	40	HHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20193471	JFPZMPPGPFEDTJ-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(N3CCCCC3)nc(N)c21	20673770	HZIHEEUIBWHFQD-SFHVURJKSA-N	405.502	3.622	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1	22608269	JRZWPWPLQNOHCU-JDNHERCYSA-N	408.380	3.582	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1cnn(CC)c1	36631366	HLYPFAVZCMUZFU-UHFFFAOYSA-N	402.911	3.732	30	40	HHEB	
N#CCSc1nc2ccc(Br)cc2c2nc(=O)c(-c3ccccc3)nn12	95469519	VWRWVHYIUIMENV-UHFFFAOYSA-N	424.283	3.683	30	40	HHEB	
C=CCNC(=O)c1c(N)n(-c2ccc(Br)cc2)c2nc3ccccc3nc12	2296044	CBCYXWHAYJRLQS-UHFFFAOYSA-N	422.286	3.834	30	40	HHEB	
C=CCNC(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)n1C1CCCCC1	3306080	YIFVBAKYCSAYJE-UHFFFAOYSA-N	416.547	3.862	30	40	HHEB	
Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2	4646515	QKKJJXNYGATORB-LBPRGKRZSA-N	401.492	3.823	30	40	HHEB	
N#C[C@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1	5150405	YXZJGJVKENDFID-GOSISDBHSA-N	412.902	3.922	30	40	HHEB	
CCC(=O)C1=C(c2ccc(Br)cc2)N(C(=O)CC)n2c(C)nnc2S1	9712826	WVSKWFOEPVVHRM-UHFFFAOYSA-N	421.320	3.677	30	40	HHEB	
COc1ccc([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c(OC)c1	20953354	AKDDWFZKUWKJMM-FQEVSTJZSA-N	411.477	3.927	30	40	HHEB	
Cc1ccc(-c2nnc(SCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)n2N)cc1	32941861	DELCBGQHHFFYHB-MOSHPQCFSA-N	419.554	3.940	30	40	HHEB	
Cc1[nH]c2ccccc2c1C(=O)CN1CCN(c2oc(-c3ccco3)nc2C#N)CC1	36830135	YBZVNXNRPSESRR-UHFFFAOYSA-N	415.453	3.601	30	40	HHEB	
C#CCN[C@@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21	72396316	YANBIXIKRVVXQC-FQEVSTJZSA-N	414.469	3.776	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1cccs1	102692912	KGRAESWUOUYUQI-LFVOPCPISA-N	415.511	3.912	30	40	HHEB	
C=CCOc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	225479288	QZLAKTLIYYKELD-UHFFFAOYSA-N	414.527	3.599	30	40	HHEB	
N#CC1(c2ccc(NC(=O)Cn3ccc(=O)c4cc(Br)ccc43)cc2)CC1	225919397	FESNGXAMXKFEBM-UHFFFAOYSA-N	422.282	3.958	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccccc1C#N	409105759	OJJVBXCEMFRXTC-ZMOGYAJESA-N	403.398	3.895	30	40	HHEB	
COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(OC)c1C	409275938	NDBCFQLEQYHSPI-UHFFFAOYSA-N	416.275	3.675	30	40	HHEB	
CCOC(=O)c1cccc2c1cc(B1OC(C)(C)C(C)(C)O1)n2C(=O)OC(C)(C)C	2237365290	RXYJXEPDSIQQDI-UHFFFAOYSA-N	415.295	3.900	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCCC)cc1	2484766	DHKCZAPRZCAGJD-IBGZPJMESA-N	400.500	3.855	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)c(OCC)c1	4678834	SDFHPFNROHEWQB-HXUWFJFHSA-N	405.450	3.922	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1	4728096	KKUUBILUKHOVEW-FGSXEWAUSA-N	407.441	3.619	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	5672405	IPSRCHXCUPAZGP-RTPPHFGYSA-N	410.451	3.795	30	40	HHEB	
O=C(O)CSc1nnc(C2CCCCC2)n1/N=C/c1ccc(-n2ccnc2)cc1	7675456	REUKDZGPEXKDJG-WSDLNYQXSA-N	410.503	3.570	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(O)cc2)cc1	9360693	CWTBREHHUIOHDL-OAQYLSRUSA-N	423.465	3.572	30	40	HHEB	
CCOCCCn1c(Sc2ncccc2C#N)nc2sc(C)c(C)c2c1=O	12536631	KFCYBIKRIYSSQW-UHFFFAOYSA-N	400.529	3.919	30	40	HHEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(NC(=O)C(C)C)cc1)=C2	49543376	RYZKATOJVKJQCK-UHFFFAOYSA-N	422.481	3.730	30	40	HHEB	biogenic
C=CCN1CCN(C(=O)C2CCCC2)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	72351352	QNAYJSRTTAFEIU-QHCPKHFHSA-N	403.526	3.707	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	100196384	SWCSLSXPMMYSPH-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
O=C1/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2N1c1ccccc1	100327175	SDRFOQWINUVXAK-QOCHGBHMSA-N	403.354	3.998	30	40	HHEB	
Cc1[nH]c2c(C(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)cccc2c1C	104194629	CGQJBDLANRWVSW-QQTULTPQSA-N	424.526	3.850	30	40	HHEB	
C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3cccc(OC)c3)nc12	1074410	OHTQEPPXXDVEDH-FQEVSTJZSA-N	416.403	3.955	30	40	HHEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC=C)C2=O)cc1OC	2126642	WBTQHYOQWKJSLE-OQLLNIDSSA-N	408.273	3.692	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccc(O)cc3)o2)sc2c1CCCC2	4950790	RQOGHTWPLRZTPL-UHFFFAOYSA-N	412.496	3.985	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1cccc(Br)c1)c1ccccc1	7564613	ZOVPKRPKAXKQRB-ZHACJKMWSA-N	413.271	3.952	30	40	HHEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	9240770	FAKYUZCNAHAFCN-FNLIHQSHSA-N	421.371	3.641	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1	16956209	RXGDVBFNQKQBHT-OAQYLSRUSA-N	409.482	3.946	30	40	HHEB	
C=CCOc1ccc2nc(C)n(-c3cccc(C(=O)Nc4nccs4)c3)c(=O)c2c1	20729907	LGAOJUOPTJXNMY-UHFFFAOYSA-N	418.478	3.968	30	40	HHEB	
O=S(=O)(c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1)N1CCc2ccccc2C1	35301727	BDXLPESAKRRBNN-ZVHZXABRSA-N	420.490	3.913	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)n1	41521212	LIDAWLNKWBRQSH-GOSISDBHSA-N	401.447	3.738	30	40	HHEB	
COc1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1OC(F)F	48146655	FZQVRCRODQDMNH-UHFFFAOYSA-N	415.440	3.516	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1	102803826	YUYXMZXSDLNFEB-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)cc(Br)c1OC	108171809	ZFZWNFGKBARSTG-JAIQZWGSSA-N	407.264	3.846	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccccc2F)c2ccccc12	409408532	RCADIXOYYSMSMW-PCNTZYQVSA-N	413.452	3.970	30	40	HHEB	
CC(C)(C)OC(=O)N[C@@H](CC/C(O)=C/[S+](C)(C)=O)C(=O)OCc1ccccc1	575419798	WWIMQVPQWHEKFG-KRWDZBQOSA-O	412.528	3.562	30	40	HHEB	in-vitro
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(Cl)c2)C1=O	2110687	QTCYEMIFHQAJBJ-SIKLNZKXSA-N	405.885	3.692	30	40	HHEB	biogenic
COc1cc(OC)c([C@@H]2CC(=O)N(c3cccnc3)C3=C2C(=O)CCC3)cc1OC	4944968	AHOPYGFEYCADLZ-INIZCTEOSA-N	408.454	3.635	30	40	HHEB	
COc1cccc(Nc2nnc(SCC(=O)NC3(C#N)CCCCC3)s2)c1	6784807	KREHOBVTBCLFIP-UHFFFAOYSA-N	403.533	3.725	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(F)cc1	6785052	NALQEPVYPFVHNN-YDJIHCHBSA-N	414.477	3.881	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1	8740966	FNIVNFGWIUFXIN-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1	21822232	KTAHIGYBMGLLFY-KRWDZBQOSA-N	408.571	3.501	30	40	HHEB	
C[C@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1	48253428	YEKCXWYZXFFVNO-KBXCAEBGSA-N	415.415	3.803	30	40	HHEB	
C[C@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	89420151	NZJOGVLSZGPPFH-KRWDZBQOSA-N	424.526	3.682	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(C(=O)OC)ccc21	100875157	VQPJRZHSNXVEMQ-VHXPQNKSSA-N	421.522	3.710	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1	102503577	ULQRWZAEBYBTLW-HOGKFDNTSA-N	422.525	3.549	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102929345	LCLMGSPUFVLJKI-UYTDBDHRSA-N	407.407	3.678	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224475467	INYGCLRYBFLPEG-UHFFFAOYSA-N	400.544	3.900	30	40	HHEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)c(Cl)c2)c(F)c1	409210721	KTWGDCDOCXVKDF-UHFFFAOYSA-N	411.614	3.909	30	40	HHEB	
COc1ccc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc1OC	2308781	SXPWEFBHYIOHKQ-DJKKODMXSA-N	403.287	3.631	30	40	HHEB	
Cc1ccc([S@@](=O)C[C@@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1	5394397	GUPQOETVHPJSKU-RKOGDMNLSA-N	400.569	3.710	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	32506062	HRPZLYZGHCQYJS-DQBSXFRDSA-N	420.600	3.875	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)c2cccc(CN3C(=O)c4ccccc4C3=O)c2)n1	41521210	LIDAWLNKWBRQSH-SFHVURJKSA-N	401.447	3.738	30	40	HHEB	
O=c1c2ccccc2ncn1CC1CCC(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)CC1	95477026	IGERRMFEHWOOLW-UHFFFAOYSA-N	420.395	3.628	30	40	HHEB	
COc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1OC	98212289	SZRRNKHQYYVJGF-KRWDZBQOSA-N	404.426	3.603	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	225522715	QUYFOLCVNXKQRO-SFHVURJKSA-N	414.527	3.599	30	40	HHEB	
COc1ccc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@@H]23)cc1O	254429300	DXRVXXXAVJLRRZ-KJPOAIDHSA-N	404.503	3.681	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2Cl)nnc1-c1cnccn1	2265375	FXQXYLQRQISQGG-UHFFFAOYSA-N	414.922	3.922	30	40	HHEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2cc(C)ccc2C)c2cc(Br)ccc21	4554842	SUNOYWSEDZKAKY-NRFANRHFSA-N	412.283	3.506	30	40	HHEB	
Cc1ccc(CC(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)cc1C	7653667	YHYRRMFJIHPGJW-UHFFFAOYSA-N	419.481	3.959	30	40	HHEB	
O=c1cc(CN2CCN(c3ccccc3)CC2)occ1OC/C(O)=N/c1ccccc1	56949797	URVHVVCJZNBWOI-UHFFFAOYSA-N	419.481	3.629	30	40	HHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313328	GREIDRLRZQLTDB-HOGKFDNTSA-N	420.509	3.543	30	40	HHEB	
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21	208467721	OVEXDECMKQJPIZ-FOWTUZBSSA-N	405.454	3.798	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1	1417465	QBJANNZTWOOBLK-LJQANCHMSA-N	417.469	3.892	30	40	HHEB	
CCc1nnc(/N=C(\O)CSc2nnc(CNc3ccc(C)cc3)n2C)s1	4125465	FWYOKOMCTHWFGU-UHFFFAOYSA-N	403.537	3.530	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F	4681896	MUNZFYRGLDTGGK-YQMDHOPXSA-N	413.474	3.981	30	40	HHEB	
COc1ccc(NC(=O)Nc2nn(-c3ccc(Cl)cc3)c(=O)c(C#N)c2C)cc1	5724096	JJNUWDNDFKWTEH-UHFFFAOYSA-N	409.833	3.719	30	40	HHEB	
Cc1cc(C)n2nc(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)nc2n1	6790146	VGRJUELUIDEDIW-UHFFFAOYSA-N	412.544	3.674	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC	408810356	MAXCGPGFJXPKHY-SFQUDFHCSA-N	406.438	3.543	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)C(=O)NC1=S	408903803	ZMBQUONGGGULOA-LDADJPATSA-N	419.481	3.641	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Br)c1	2503487	QJZOCNIDICTHJG-INIZCTEOSA-N	421.316	3.829	30	40	HHEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1ccc(C)cc1[N+](=O)[O-]	2792397	SEHQNPWYQULJGK-KEBDBYFISA-N	413.459	3.936	30	40	HHEB	
CN1N=C(C(C)(C)C)[C@H](C(c2ccc(C#N)cc2)[C@H]2C(=O)N(C)N=C2C(C)(C)C)C1=O	5292736	HKCSVHGSJHIUFV-AYHJJNSGSA-N	421.545	3.622	30	40	HHEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)ccc1O	5860953	RQXJAROMCZJPSX-INIZCTEOSA-N	413.499	3.549	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2	8132284	ZNHYASOLVWRFQJ-OAHLLOKOSA-N	401.463	3.582	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1ccncc1	8470998	UPJDGXUVROFIBO-UHFFFAOYSA-N	408.483	3.662	30	40	HHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(Cc2ccncc2)CO1	8990521	LIYZAUAIQNUOSB-YVNNLAQVSA-N	414.417	3.779	30	40	HHEB	
CN(CC(=O)Nc1ccccc1C(F)(F)F)CC(=O)N(CCC#N)c1ccccc1	9388336	LEYZQLFXMRYWFO-UHFFFAOYSA-N	418.419	3.523	30	40	HHEB	
Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)O)n24)COC(C)(C)C3)cc1	9450072	VIEHDRMBMNBCJK-UHFFFAOYSA-N	423.498	3.681	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2c(C)cccc2C)CC1=O	16903079	NVWOUTJNJBQBIU-VQTJNVASSA-N	419.525	3.595	30	40	HHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)o2)c1	32123790	JIOPSZRRPNIZIQ-NUQYTELCSA-N	414.465	3.511	30	40	HHEB	biogenic
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)c1	102713370	BQBRFBGLMNDBIX-NHFXJNLRSA-N	404.397	3.856	30	40	HHEB	
CCOc1ccc([C@H]2O[C@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	102716116	NGZPDEDGPCUSTO-UBBRYJJRSA-N	406.442	3.603	30	40	HHEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nccc(O)n3)c2C#N)C1	408544982	KSTPBSKEKVAAQA-NSHDSACASA-N	402.545	3.997	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCC(C(=O)O)(c3ccccc3)CC2)sc2c1CCCC2	408549063	WHMHGTYXLSTEKB-UHFFFAOYSA-N	423.538	3.555	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1	408629823	IOKAZGDOPJKTIE-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
Cc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409158781	LSHUWNOZGGJUKR-ZSICUCBDSA-N	421.522	3.701	30	40	HHEB	
CCOC(=O)COc1cc(/C=N\Nc2ccc(Br)cc2)ccc1OC	409215925	GNBODEXXIXSZCS-JAIQZWGSSA-N	407.264	3.846	30	40	HHEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1	710445	WKBYBGLRPPMGEJ-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
C/C(=N\OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1)c1ccccc1	4811619	HYTADXZTHKYUMB-OVVQPSECSA-N	401.466	3.996	30	40	HHEB	
Cc1nn(CC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)c(=O)c(C#N)c1C	7385406	KNWXHLUIEVRVBS-HXUWFJFHSA-N	416.506	3.612	30	40	HHEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc2nonc2nc1Nc1cccc(Cl)c1	33557057	CWHWXVQYPQKBPE-DJKKODMXSA-N	410.781	3.764	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(N4CCCCC4)nc(=O)c3[C@@H]2c2ccccc2)c2ccccc21	40382612	ALALWMVXNXVJML-GOSISDBHSA-N	410.477	3.925	30	40	HHEB	
CC(=O)c1ccc(-n2cc[n+]([C@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2)cc1	48275225	CHYMMOBHXUCEQO-QGZVFWFLSA-O	420.489	3.732	30	40	HHEB	
C#CCOC(=O)c1ccc2oc(-c3cccc(I)c3)nc2c1	73634072	ZVLFWBDLAZLJQR-UHFFFAOYSA-N	403.175	3.889	30	40	HHEB	
N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccc(F)cc2Br)CC1	96689439	WLWMJBLFAXSGTB-UHFFFAOYSA-N	405.271	3.647	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	101178873	FGUGHJWIDXEWAP-ZLNRFVROSA-N	409.445	3.918	30	40	HHEB	
COC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)c(C)c1	408854482	GNFJTQIOQSJKQP-RGVLZGJSSA-N	407.264	3.724	30	40	HHEB	
CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	852730	HFSOIBRZUCDSQW-AYIBLLACSA-N	423.468	3.835	30	40	HHEB	biogenic
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCc2ccccc2C1)OCCO3	1355080	LQELKIGUGWPKOE-UHFFFAOYSA-N	417.490	3.555	30	40	HHEB	
Cn1c([C@@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)nc2ccccc21	3268658	SYALKOBYIRQAKT-AWEZNQCLSA-N	420.270	3.537	30	40	HHEB	
CC(C)N1CC=C2[C@@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	12401579	UUBHLAIHZMVPPW-AEFFLSMTSA-N	422.330	3.521	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)Nc2cnc3ccccc3c2)c(C#N)c1C1CC1	13577367	MVLPJLPAYOQHLI-UHFFFAOYSA-N	400.467	3.564	30	40	HHEB	
N#Cc1c(COC(=O)c2cccc(I)c2)cn2ccccc12	14858076	CHEHXVWAXQBFTM-UHFFFAOYSA-N	402.191	3.773	30	40	HHEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)C(C)(C)C)Nc3nc(C)cc(C)n3)c2c1	18063577	DDSNFJLDBJSINS-UHFFFAOYSA-N	422.533	3.756	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCC(c3nc(-c4cccc(F)c4)no3)CC2)cc1	49403348	DYNVGAWOCAJXTR-UHFFFAOYSA-N	405.433	3.565	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1	102430009	ZINSOJHKNWVOPZ-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
COCC/N=c1/scc(C)n1/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl	103457579	KSYUZUVMYDGXHZ-TZBYAMTHSA-N	407.902	3.574	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	226696622	FGGLMAHLPJRVDT-YZMIQQTNSA-N	411.461	3.668	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	408702901	VAKSKFCGCDOONY-FQEVSTJZSA-N	424.453	3.988	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1	815891	TVSVFLFXWQDJOI-UPNLOYSTSA-N	405.498	3.984	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(C)cc1	4082502	CSNCJGGNZBQKHY-FSJBWODESA-N	406.398	3.972	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccccc1	4285406	OANXYTSTYYUOSY-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
CCOC(=O)[C@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F	4452540	ZGAOCDGBNVPUBL-KRWDZBQOSA-N	417.453	3.648	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1	5267752	MFIBFXQBWYXXGR-SKOAFDGASA-N	412.964	3.522	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1	9428682	ZAMBNLBNAHKCCC-IBGZPJMESA-N	420.377	3.672	30	40	HHEB	
COc1ccccc1-c1noc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)n1	12792085	SMUULXDZGZECQS-UHFFFAOYSA-N	404.382	3.666	30	40	HHEB	
N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccccc4F)[C@H]3C2=O)cc1	13810715	YJUDYOPKUHFMAL-YPAWHYETSA-N	413.408	3.748	30	40	HHEB	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21	17083372	FUVWNELDDHAMFX-HXUWFJFHSA-N	413.271	3.560	30	40	HHEB	
C[C@@H]1CCN(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2S1	22781772	BETPKBGUTBAKML-LJQANCHMSA-N	420.582	3.593	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21	32071341	CEPCMABVLDUOMU-QHCPKHFHSA-N	416.868	3.842	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639220	KYTIBENJGPIFIK-VTNSMKTPSA-N	421.371	3.785	30	40	HHEB	
C=CCNc1nnc(SCc2nc(N)nc(Nc3ccc(Cl)cc3)n2)s1	32854378	CJZGAHXKDWOVIL-UHFFFAOYSA-N	406.928	3.593	30	40	HHEB	
CCOc1ccc2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1	35311065	PPMIPKKYOFDHEZ-UHFFFAOYSA-N	421.478	3.642	30	40	HHEB	
CCOP(=O)(Nc1ccc2c(c1)C(=NNC(N)=S)c1ccccc1-2)OCC	299814041	SVLUVZOAZMQSLH-UHFFFAOYSA-N	404.432	3.846	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1	801605	RMUCEPOSQSLYKU-FQEVSTJZSA-N	404.422	3.852	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1C	5212270	VLVNEXYVMPIMSV-UHFFFAOYSA-N	423.513	3.961	30	40	HHEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2cccnc2)cc1	5920300	YWNLFLYTAXWHIB-LJQANCHMSA-N	418.405	3.634	30	40	HHEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1	6381215	QTPNFUYRMCEHSD-OYHNWAKOSA-N	421.493	3.797	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O	6786458	IMRGRLGJYXHSTJ-HXUWFJFHSA-N	405.406	3.772	30	40	HHEB	
COc1ccc(OC)c([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c1	7717937	UKWZMXFXOAMVDP-SFHVURJKSA-N	411.527	3.901	30	40	HHEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)CC1	7779605	ORCSTYDBMMJHBE-NYYWCZLTSA-N	414.483	3.912	30	40	HHEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc2ccccn12	12888472	XUTKMEVVNLBZKM-UHFFFAOYSA-N	423.361	3.860	30	40	HHEB	
C#CC1(OC[C@@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1	23118517	SDKXUWMRKYQIFU-FQEVSTJZSA-N	410.480	3.541	30	40	HHEB	in-man
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4c(C)cc(C)cc4o3)cc21	32593370	VOINEXVWDCGBEH-UHFFFAOYSA-N	404.422	3.574	30	40	HHEB	
C=CCSc1nnc(NC(=O)CCN2C(=O)c3cccc4cccc(c34)C2=O)s1	34931030	FNXMWHQSKARJEX-UHFFFAOYSA-N	424.507	3.594	30	40	HHEB	
Cc1nn(-c2ccccc2)c(C)c1/C(O)=N/S(=O)(=O)c1ccc(F)c2ncccc12	58168012	JGWGTDINSXBVJS-UHFFFAOYSA-N	424.457	3.870	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1	102621706	IWQDXHBUXWZATN-WOOAAIBNSA-N	407.495	3.765	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc(Cl)c1	408536186	QDZNVXPSOKTBPS-CQSZACIVSA-N	420.650	3.704	30	40	HHEB	
CC[C@@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409344028	GHZQHMJJWBJBSG-GFCCVEGCSA-N	416.275	3.924	30	40	HHEB	
O=C(O)Cn1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	1531385719	YEAPDWAWKACQSC-VULFUBBASA-N	422.444	3.985	30	40	HHEB	
C=CCOC(=O)COc1cc2occ(-c3ccc4c(c3)OCCO4)c(=O)c2cc1CC	1780959	ZHTZHWTYFREUHI-UHFFFAOYSA-N	422.433	3.902	30	40	HHEB	biogenic
Cc1ccc(OCCOCCOc2ccc(Cl)cc2/C=N/n2cnnc2)cc1	2889058	DQMCYCGYRYDRGQ-ZMOGYAJESA-N	400.866	3.597	30	40	HHEB	
C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)c2ccccc21	5517765	OVEXDECMKQJPIZ-VBKFSLOCSA-N	405.454	3.798	30	40	HHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br	7516931	TURUJUOPRCJVTR-OAHLLOKOSA-N	420.303	3.940	30	40	HHEB	
CC(C)CC(=O)N1CCN(c2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)CC1	12655735	VQGFJJVRWIDXJX-UHFFFAOYSA-N	415.541	3.933	30	40	HHEB	
Cc1c(C#N)c(/N=C(\O)CN2CCN(C(=O)C3CC3)CC2)n(C2CCCCC2)c1C	14136873	MIZQLIVQVDPXOA-UHFFFAOYSA-N	411.550	3.624	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C	32986291	XXBJLPYHWHBIRK-CYBMUJFWSA-N	424.482	3.727	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c1	102501642	JCGLMNAKIVTYQC-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102522032	DAUHGSJLVROKBF-WOOAAIBNSA-N	419.368	3.755	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=C(\Sc1n[nH]c(CCC)n1)C(=O)O	408631554	KGSXOCDLGISUHY-UVTDQMKNSA-N	422.304	3.750	30	40	HHEB	
COc1ccc(/C(C)=N\OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC	708632	ZRHOHVWIGHIAKJ-CFRMEGHHSA-N	413.499	3.895	30	40	HHEB	
C=CCn1c(COc2ccc(Cl)c3cccnc23)nnc1SCC(=O)OC	4318250	FIPSLHZSIRKZAS-UHFFFAOYSA-N	404.879	3.510	30	40	HHEB	
C=CCN1C(=O)[C@@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccccc1OC	5214394	SSDXNXKFOMOXIA-ANTKNQIZSA-N	409.511	3.766	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1	5323276	WKTFTNJUFSZQPZ-NYHFZMIOSA-N	402.454	3.711	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	5564223	IWAMSGLPRFDPIA-NHFXJNLRSA-N	414.452	3.728	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1	6160814	BLWZVQBAXDSFQA-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1	9361412	FGENANLTPYLUOV-FQEVSTJZSA-N	419.437	3.950	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccco1	13127721	HKDCAIHTARQGDD-HXUWFJFHSA-N	412.486	3.598	30	40	HHEB	
Cc1c(/C=N/c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c(O)n2c(nc3ccccc32)c1C#N	16249470	REQNOGAADZAQFA-LSHDLFTRSA-N	416.353	3.940	30	40	HHEB	
Cc1ccc(S(=O)(=O)/C=C(\I)C(=O)c2ccccc2)cc1	16954659	QAHUTRXHKXGEQI-PTNGSMBKSA-N	412.248	3.928	30	40	HHEB	
Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(F)c(Cl)c1	44027431	MSGRXXOLRYVACZ-PYEVWLCESA-N	417.289	3.893	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102803642	YKKBGJJXSCTSPG-MRJHHRETSA-N	419.456	3.843	30	40	HHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(F)cc1	102858375	DYTQUMPQKXTWAN-NHFXJNLRSA-N	411.429	3.892	30	40	HHEB	
O=C(O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1	409297540	UANHXBRHVUHWIW-UHFFFAOYSA-N	405.454	3.790	30	40	HHEB	
COc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(C)c2[N+](=O)[O-])cc1	6177590	BOQJQHNZFQPUBT-RGVLZGJSSA-N	423.389	3.800	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)s1	6295166	HMFWOUZFQIUTDJ-MRXNPFEDSA-N	411.508	3.995	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)c(C)c3)ccc21	9167094	XHZSJZJJWROBJY-UHFFFAOYSA-N	418.490	3.873	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C)o1	19973791	JDCOWNSORFQPQJ-SFHVURJKSA-N	402.516	3.960	30	40	HHEB	
N#CCc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1	20234303	XTSIPTFTFQKABF-UHFFFAOYSA-N	423.469	3.726	30	40	HHEB	
C[C@@H]1CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C[C@@H](C)O1	226362725	SWNAFBMLAAGTKR-HUUCEWRRSA-N	404.426	3.723	30	40	HHEB	
O=C(NC(=O)c1ccccc1)Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1	408718331	SMMOMWARSHIVRB-UHFFFAOYSA-N	416.278	3.789	30	40	HHEB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408728102	HVXOQEKFEBBYER-JIRKYJOESA-N	407.469	3.919	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc2c(c1)OCO2	408750968	UQLZYILFPNSURC-RMORIDSASA-N	422.397	3.752	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N(C)C)cc1	408961115	AEHCOHBUDZRVDA-MORMLQEESA-N	412.471	3.990	30	40	HHEB	
COC(=O)c1ccc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)cc1	1223604	UFTPQVLZQWKKOO-UHFFFAOYSA-N	407.451	3.632	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl	102650450	SFKMNTZSZDIURN-GHNGSUTGSA-N	419.308	3.977	30	40	HHEB	
C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2	69416949	CVDRGRQHAGHKLF-PBHICJAKSA-N	422.554	3.695	30	40	HHEB	
C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	12930938	BIBPJXMIGGMTCB-HNNXBMFYSA-N	424.467	3.649	30	40	HHEB	
COc1cccc2ccc(/C=N/Nc3ncnc4c3ncn4Cc3ccccc3)nc12	5390572	HSSHUGHHUQHSFK-KKMKTNMSSA-N	409.453	3.877	30	40	HHEB	
O=C(O)CNc1cc([S@@](=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl	28628048	CHTMULZUSJNDHG-DEOSSOPVSA-N	401.687	3.735	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)o2)cc1OC	18200516	OFMPRNLPVAPUSU-RBZFPXEDSA-N	421.453	3.992	30	40	HHEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(Cl)cc3Cl)C2=O)c1	408537864	XUFZOKFGJJNUNP-ZDUSSCGKSA-N	406.225	3.604	30	40	HHEB	
C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	224796566	VOXBCZIKVUKFGO-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
C=CCNC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)NC(=O)c1ccccc1	3114914	CDOBRBMJBTWHOL-HKWRFOASSA-N	417.421	3.928	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	12418655	AMHFBLPOJGJERU-XCVCLJGOSA-N	420.419	3.957	30	40	HHEB	
C=CCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015366	RABBPMQJZLUHRP-RUZDIDTESA-N	412.537	3.833	30	40	HHEB	
CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	2228615	SZVXXCCZOOQPRN-KRWDZBQOSA-N	407.495	3.902	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(OCC)c(OCC)cc2Br)C1=O	4589182	FBFDAWJYGSJMKV-OQLLNIDSSA-N	410.289	3.916	30	40	HHEB	
COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1F	4680587	AWJZDDLYRTXVNA-GZIVZEMBSA-N	405.227	3.650	30	40	HHEB	
CCOc1cc(/C=C/C(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1OCC(=O)N(C)C	5129869	CLRWFAVOCCUGRJ-JXMROGBWSA-N	412.442	3.665	30	40	HHEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/NCc2c(Cl)cccc2Cl)c1	9196625	PRJNAPVOYACUCD-SRZZPIQSSA-N	409.273	3.862	30	40	HHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(Cl)cc1	15188417	YKOOCCZWDQZPOR-GYKMOOBXSA-N	417.874	3.628	30	40	HHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cccc(Br)c2)S1	409092215	TXOFDTHWXCPZIM-RAXLEYEMSA-N	424.316	3.797	30	40	HHEB	
C#CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC	409161302	MWEUDJMBRHRPSI-VANSDEMISA-N	424.522	3.910	30	40	HHEB	
C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1	998021	JWNJPLOAHTVNPH-UHFFFAOYSA-N	409.515	3.816	30	40	HHEB	
COc1ccc(CNC(=O)CO/N=C/c2c(OC)ccc3ccccc23)cc1OC	9050225	COFLJKUUIJWJOG-AFUMVMLFSA-N	408.454	3.533	30	40	HHEB	
COc1ccc(Br)cc1/C=C1\Oc2cc(O[C@H](C)C(=O)O)ccc2C1=O	9420295	BJKAVYPJGPMFSP-VLWLMIQISA-N	419.227	3.926	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc(O)c(OC)c2)cc1	16741324	FKUJOYILTXFXAH-NRFANRHFSA-N	421.449	3.730	30	40	HHEB	
COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)CC1	36408749	RRBJMIIYIPKJLM-INIZCTEOSA-N	424.570	3.514	30	40	HHEB	
C#CCOc1ccc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)cc1	72392869	SGOKYERMJHLJPP-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1ccccc1Br)c1ccc2c(c1)OCCO2	84494413	ZVNDNEQZPYMUDJ-VMPITWQZSA-N	424.272	3.579	30	40	HHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1F	100193028	RUZBYXADHZWUKR-VFOOBRQFSA-N	416.434	3.714	30	40	HHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1	100510720	HQYDDFCJPZCFMP-OQKWZONESA-N	406.427	3.909	30	40	HHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@]21OCO[C@]12COCO2	118936664	DUZDHQGHFJXJSZ-RUTWJXLCSA-N	406.494	3.910	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1	4189057	TVSVFLFXWQDJOI-JEWAVWJGSA-N	405.498	3.984	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	5800519	VTIOWGYPAVSKSI-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCC(=O)NCC(=O)O	8382667	HAWUYRKTUPMGJX-UHFFFAOYSA-N	409.492	3.642	30	40	HHEB	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1F	9329778	OFHNRODBCUXHGD-UHFFFAOYSA-N	413.386	3.736	30	40	HHEB	
N#CCc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1	12791916	ZHFSLYJLHQFNQK-GOSISDBHSA-N	417.490	3.631	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4cccc(C(C)=O)c4)CC3=O)n2)cc1	13722176	RQMBSRSQAFCYAU-UHFFFAOYSA-N	405.479	3.738	30	40	HHEB	
C=CCN1CCN([C@@H](c2ccccc2Cl)c2nnnn2C2CCCCC2)CC1	20121695	MRDVEIYTNVENGR-FQEVSTJZSA-N	400.958	3.725	30	40	HHEB	
CCc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	20673918	QNEPWXZNWYAERH-LJQANCHMSA-N	404.514	3.887	30	40	HHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(C)=O)c1	22143863	SYXRCCZUSLCWMF-HNNXBMFYSA-N	421.902	3.856	30	40	HHEB	
O=C(N[C@H](Cc1c[nH]c2ccccc12)/C(O)=N/c1ncn[nH]1)c1ccccc1Cl	23142369	DVMLIBRFNPOLSO-QGZVFWFLSA-N	408.849	3.569	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@@H]1CS[C@@]2(C)CCC(=O)N12	32994467	IBCVVLREJSTTMP-FPXVKDQESA-N	409.964	3.665	30	40	HHEB	
Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc2c1	35315464	DOPCFBJFLYOWKD-UHFFFAOYSA-N	414.918	3.849	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1	101469485	OUNYECGEXBSXAV-OAQYLSRUSA-N	413.437	3.720	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1OCC	104052714	GNIRJKRJKPDMSI-PDGQHHTCSA-N	410.882	3.521	30	40	HHEB	
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc2ccccc2c1	225056183	GMGSXMOVKXHHQQ-UHFFFAOYSA-N	408.479	3.664	30	40	HHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c(C#N)c1C	251051760	AZXRBSUHPYGOGA-XVPUDXCGSA-N	416.481	3.707	30	40	HHEB	
CSc1ncc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1	585293728	LHVCXDCDMCTSSP-GOSISDBHSA-N	423.571	4.392	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1	5448622	VIJQMEMZPBEDNI-FQEVSTJZSA-N	400.390	3.593	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)cc2)cc1	5800625	JWJQGGWBRMSOFL-NRFANRHFSA-N	400.434	3.874	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	6088016	UMMMGUOOPQRKTC-PKOBYXMFSA-N	413.857	3.803	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)c1	6732794	PVXZSBJSTDCDEU-OAQYLSRUSA-N	405.450	3.858	30	40	HHEB	
C[C@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(C#N)cc1	7233229	DODUYFABTBPDIV-HNNXBMFYSA-N	400.438	3.805	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c1	10338414	LCGVGBNJVLYJPZ-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1	12560700	ULUFAZPZYRXTHZ-UHFFFAOYSA-N	405.475	3.904	30	40	HHEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1Cl	12623790	IVQYTAXIJOJION-HLGQQVFSSA-N	417.918	3.947	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)cc(Cl)c1	12770752	YRXWPUQZBLEVFB-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
COc1cc(/C=C2\Oc3c(ccc(OC(=O)N(C)C)c3C)C2=O)cc(OC)c1OC	12878903	OUXPUMKCKDDYRP-SXGWCWSVSA-N	413.426	3.697	30	40	HHEB	biogenic
COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1O	18323519	ZMDHFZJVRUKAKR-QAPVCMJZSA-N	424.456	3.627	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(OC)cc1	100260083	MWZOFDMEOUUFPJ-NOQVSKCTSA-N	412.467	3.783	30	40	HHEB	
COc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1O	409308907	ZDLAXSIFTGWRMH-UHFFFAOYSA-N	416.275	3.879	30	40	HHEB	
CCc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	1436763	GDGPHTHPVVWBQU-ZCOIRKDISA-N	407.469	3.999	30	40	HHEB	
C[C@@H](NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)c1ccccc1	8825959	KAUQXQQUEMVBQX-GCZGRYASSA-N	420.387	3.778	30	40	HHEB	
CCn1c(CC(=O)Nc2ccc(C)cc2)nnc1SCC(=O)c1ccc(C#N)cc1	9426816	ZKANEWVCNSURHL-UHFFFAOYSA-N	419.510	3.634	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@@H](C(=O)OCC)c3ccccc3)nnc12	9635471	IWBKENHSGHUVOK-GOSISDBHSA-N	420.494	3.627	30	40	HHEB	
C=CCn1c(S[C@@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCCCC3	10989401	GJGWLXLGIGGTFS-OAHLLOKOSA-N	403.573	3.674	30	40	HHEB	
CC(C)[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	12769036	MOSGDVAEBKKCDD-LJQANCHMSA-N	420.406	3.767	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	33724819	LTDVJCMNTGTZJD-LJQANCHMSA-N	415.405	3.620	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1O	409011507	NPJVNBOIYSTDCE-WOJGMQOQSA-N	422.506	3.577	30	40	HHEB	
COc1ccc(/C=N/n2c(SC)nnc2C(F)F)cc1Cn1cc(Cl)cn1	2791968	HOJUUJJDUIHEBW-AERZKKPOSA-N	412.853	3.727	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1	4680596	VNZSCGWLXNXNMI-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1	9583490	OSGNNYBWFVALKW-UHFFFAOYSA-N	421.478	3.644	30	40	HHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccccc1C(=O)O	12403888	XGSYDQRSMJFMOB-QJOMJCCJSA-N	405.439	3.699	30	40	HHEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3c(C)cccc3s2)ccc1Cl	12748269	FQTQKLMOUVGYDO-UHFFFAOYSA-N	421.931	3.975	30	40	HHEB	
CCCC(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729828	IMTGRSLHHIRTEE-UHFFFAOYSA-N	408.506	3.510	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)cc2)cc1	15830554	ZLTHJNBNGLAJKR-KSFYIVLOSA-N	402.454	3.711	30	40	HHEB	
CCOC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)cc1	17207327	BMKCDTGQOBEURS-UHFFFAOYSA-O	424.908	3.858	30	40	HHEB	
COc1cc(OC)cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1	20718722	DUYVEAFNEIDVAS-WLRWDXFRSA-N	408.414	3.659	30	40	HHEB	
C#CCOc1ccc(/C=C2\NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	32109983	WEPBOPDILKYRBU-ATVHPVEESA-N	413.296	3.723	30	40	HHEB	
Cc1cccc(-n2nnnc2SCc2c(C#N)c(C)nn2-c2ccccc2)c1C	32745424	VBTUKSGZWVHIAN-UHFFFAOYSA-N	401.499	3.937	30	40	HHEB	
Cc1nnc(N2CCN(C(=O)c3sc4cccc(F)c4c3C)CC2)c(C#N)c1C	58440523	MUJKBTTZTRZCOW-UHFFFAOYSA-N	409.490	3.590	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCCCc3ccccc3)nc(N3CCOCC3)c2CO1	71280948	WMDFWNCLJPMUNG-UHFFFAOYSA-N	407.514	3.653	30	40	HHEB	
N#Cc1ccc(OC2CCN(C(=O)COc3ccc(Cl)cc3Cl)CC2)nc1	90607626	FRXDBCOOUSDTEL-UHFFFAOYSA-N	406.269	3.709	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1	102546183	ZIRHRTVAKCKLLF-MRJHHRETSA-N	409.482	3.790	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102558542	RGYDFUIXAYPPLJ-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)c1	102876795	RPEHRUTYYYCGQE-YDJIHCHBSA-N	404.422	3.614	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccccc1OC	102877166	HPEUESJMOIDJHL-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCCc2ccccc2Cl)cc1)S(C)(=O)=O	218389268	SEQUMWMUDAEDAX-UHFFFAOYSA-N	406.935	3.655	30	40	HHEB	
C=CCOc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409096546	FZHVRGMGKDCXBQ-VXLYETTFSA-N	407.224	3.772	30	40	HHEB	
Cc1cnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)ccc2C#N)s1	2372854	BWOLVWFXIGYMEF-UHFFFAOYSA-N	410.480	3.845	30	40	HHEB	
COc1cccc(N/C(S)=C(\C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccccc2)c1	4773441	GIFJVYIVEXRHBI-UHFFFAOYSA-O	408.459	3.942	30	40	HHEB	
COc1cc(Br)c(Br)c(/C=N/c2ncccc2O)c1O	5335018	FBJKTVLTPMWMCQ-UBKPWBPPSA-N	402.042	3.777	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Cl)c1	9075730	YYUGHGXKLUHQPM-LKKXKRCMSA-N	421.309	3.944	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C(=O)NC(C)C)C(C)C)c(=O)oc2c1	9418464	LUULKKJYNNOVDG-UHFFFAOYSA-N	414.502	3.954	30	40	HHEB	
C[C@@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O	22224613	SYLLTOYHXLGBNU-KRWDZBQOSA-N	406.257	3.628	30	40	HHEB	
C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@H]1CCS(=O)(=O)C1	23175116	UZQBOCBBGUATMY-INIZCTEOSA-N	405.589	3.956	30	40	HHEB	
Cc1ccc(NC(=O)CS[C@H](C)C(=O)[C@H](C#N)c2nc3ccccc3n2C)cc1	40089610	YAFSKZJCZOFORJ-WBVHZDCISA-N	406.511	3.818	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OC)c2)cc1	102526524	RUOLHLHPXOZJIH-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102800565	PIKCFJVHRQRYPM-WOOAAIBNSA-N	424.409	3.528	30	40	HHEB	
N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)o1	205798969	YQQJLEPYADGJTN-XDHOZWIPSA-N	421.478	3.867	30	40	HHEB	
COc1cc(/C=C2/N=C(c3ccccc3Br)OC2=O)ccc1OCC#N	207762375	ODVUTFAXNPOCKZ-XNTDXEJSSA-N	413.227	3.705	30	40	HHEB	
FC(F)(F)c1ccc(N/N=C\c2cc(Br)c(N3CCOCC3)o2)nc1	408936761	FYIHXZNBMZAHIB-NKVSQWTQSA-N	419.201	3.739	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1	408960176	DARZANPJXCWFQU-LDADJPATSA-N	412.467	3.529	30	40	HHEB	
N#CC1(C(=O)N2CCC3(CC2)C[C@@H](C(=O)N2CCCC2)c2ccccc23)CCCC1	1565556302	QYLXNVIHEOMDSG-HXUWFJFHSA-N	405.542	3.740	30	40	HHEB	
C=CCn1c(SCC(=O)NCCc2ccc(Cl)cc2)nnc1-c1ccncc1	2624198	SMSUPVNUZQNRMM-UHFFFAOYSA-N	413.934	3.631	30	40	HHEB	
C=CCNc1nnc(SCc2cc3c(cc2Br)OCCO3)s1	5783260	NDCFZZLNFBJAEO-UHFFFAOYSA-N	400.323	3.962	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2Cc1ccc(C#N)cc1	6550897	NTXTXAIRACWHEL-UHFFFAOYSA-N	419.506	3.902	30	40	HHEB	
Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1C	8306697	FZMOWDOSEHIZKU-SGRLSNSRSA-N	412.471	3.802	30	40	HHEB	
COc1ccc(/C=C2\Oc3cc(OCCN4CCCC[C@@H]4CCO)ccc3C2=O)cc1	11865136	RJOJYNCFEONWSD-VKINRBECSA-N	423.509	3.927	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccccc2F)S1)c1ccc(Cl)cc1	13424214	LWLHQESSFWCRMF-PZLKWIMZSA-N	418.881	3.820	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S1)c1ccc(Cl)cc1	13551577	ZBPORWRQUVBCLE-JKHIYUEESA-N	418.881	3.820	30	40	HHEB	
COc1ccc([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c(OC)c1	20953357	AKDDWFZKUWKJMM-HXUWFJFHSA-N	411.477	3.927	30	40	HHEB	
COc1ccc(-c2nc(SCC(=O)Nc3c(C)cccc3C)[nH]c(=O)c2C#N)cc1	27027471	FPZMMAHUOZVPMR-UHFFFAOYSA-N	420.494	3.665	30	40	HHEB	
Cc1nc(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)sc1CC(N)=O	32871397	KHNUOCOLAMJSRQ-SGPNVBEDSA-N	415.584	3.841	30	40	HHEB	
N#Cc1ccc(N2CCC([C@H]3CCCCCN3S(=O)(=O)c3ccccc3)CC2)nc1	69876175	YGFFIWKZFLFEOP-JOCHJYFZSA-N	424.570	3.803	30	40	HHEB	
Cc1cc(CN2CC(F)(F)C[C@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1	306133594	MQJSOKQOFPQTHW-JOCHJYFZSA-N	410.468	3.916	30	40	HHEB	
COc1ccc(Cl)c2sc(N3C[C@H]4CN(c5ncccc5C#N)C[C@@H]4C3)nc12	2087059443	RBUFATJSIMZTSA-ZIAGYGMSSA-N	411.918	3.798	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	849236	GHCGMWSRZMVMJX-UGNPLGLKSA-N	413.499	3.684	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)c1	950976	NGGOVNZCZMIVPT-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
NC(=S)NN=C1c2cc(Br)ccc2-c2ccc(Br)cc21	1603927	UEANXDHFIYOFTD-UHFFFAOYSA-N	411.122	3.778	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	2388904	JTTQKGCWAIMGOU-CJCQAYSXSA-N	404.449	3.716	30	40	HHEB	
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccco1	2412622	ZKEXVEVCNNYQNS-SRZZPIQSSA-N	423.479	3.536	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1OC	4502295	FTSWNAADKVSIQY-SPLOXXLWSA-N	406.442	3.612	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1ccncc1	4937603	KBHJMCQQRMIQJU-UHFFFAOYSA-N	401.879	3.616	30	40	HHEB	
COc1cccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC	5203410	UQWXAIIGKYETIF-BTYIYWSLSA-N	402.454	3.711	30	40	HHEB	
COc1cc(C(=O)/C=C/c2ccc(F)c(Br)c2)ccc1OCC(=O)O	6433334	MQOOUIKEVYRKHQ-ZZXKWVIFSA-N	409.207	3.956	30	40	HHEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	6812723	HYCSXHSMNDFCNL-QFBILLFUSA-N	412.511	3.571	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8743708	KXOZAMDAQLQRIB-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)c1	8844458	FKROUUVWRJEJOX-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
CCOc1ccc(S(=O)(=O)N/N=C(\C)CC(=O)Nc2cc(Cl)ccc2C)cc1	9561670	DORQSSAIYJXMRG-HYARGMPZSA-N	423.922	3.730	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)COc1ccc(Br)cc1Br	11035550	BKBFTVILJWCVJH-AWEZNQCLSA-N	404.102	3.645	30	40	HHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc3c(c1)OCCO3)Nc1nonc1N2	12390506	JMJFPNHVPNITAX-CWTRNNRKSA-N	422.466	3.882	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015454	SISKFZCPIUMRNW-QHCPKHFHSA-N	403.526	3.564	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccn1	20191843	MLQNLZGLUQDCGN-LJQANCHMSA-N	413.905	3.655	30	40	HHEB	
CCc1nc2sc3c(c2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)CCCC3	36186917	PRJUCHHZZWWZQT-UFFVCSGVSA-N	412.471	3.704	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(N4CCCCC4)nc(=O)c3[C@H]2c2ccccc2)c2ccccc21	40382609	ALALWMVXNXVJML-SFHVURJKSA-N	410.477	3.925	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc(OC)ccc21	100875896	JOJVXGZOFDFXGO-VLGSPTGOSA-N	407.314	3.910	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	102874013	YBJHWQSHNYAAFC-NHFXJNLRSA-N	423.419	3.673	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1[N+](=O)[O-]	408722895	HPFJANYLYIACCC-BCFJRVGISA-N	417.421	3.694	30	40	HHEB	
Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)n(-c2cccc(C(F)(F)F)c2)n1	524297337	RUTLIVAWKPJTIB-UHFFFAOYSA-N	406.389	3.872	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@H]12	100751739	DEJVPOYJWFGKEG-YGOPPSEDSA-N	422.569	3.582	30	40	HHEB	biogenic
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)c1	102895071	GRTKJPZBEFVESA-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
Cc1nnc(SCC(=O)N2CCc3ccccc32)n1/N=C/c1ccc(Cl)cc1	3296562	MWMMOLFCZSOVSW-WSDLNYQXSA-N	411.918	3.804	30	40	HHEB	
CCCCOC(=O)c1cc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)ccc1Cl	409412690	YFXPAGYRFIWJIS-UHFFFAOYSA-N	415.877	3.586	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccccc1F	6785082	MXJOEEKSUQPTJJ-NHFXJNLRSA-N	414.477	3.881	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccc1F	6785137	CEMCPIHAEHYKQO-JBCNATCCSA-N	410.489	3.898	30	40	HHEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1ccccc1Br	6912441	SRHSGZKDJGNJNO-UHFFFAOYSA-N	404.333	3.941	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	408806995	JROUWFNEKNJARD-MHWRWJLKSA-N	415.232	3.672	30	40	HHEB	
N/N=C(\CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841549	REFXANMNGYSZQM-AHDHHBBCSA-N	405.498	3.821	30	40	HHEB	
Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1	17836064	JIYBIUMRFZYGLJ-VJBWXMMDSA-N	409.445	3.918	30	40	HHEB	
CCOc1cc(C=O)cc(I)c1OCc1cccc(C#N)c1	20156241	JVUTVQMHVAMYSE-UHFFFAOYSA-N	407.207	3.953	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1cccc(F)c1)c1ccc(F)cc1	4626067	LFMHAUMOLPNFIH-LJQANCHMSA-N	409.392	3.509	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(OC)cc1	4814711	JAWYRDNDWBGAJG-UHFFFAOYSA-N	415.544	3.944	30	40	HHEB	
COc1ccc(NC(=S)NCCNc2nc3c(C)cccc3cc2C#N)c(OC)c1	4858712	JCUUTSLCBFRPBF-UHFFFAOYSA-N	421.526	3.831	30	40	HHEB	
CC(=O)C1=C(c2ccc(C(C)C)cc2)N(C(C)=O)n2c(nnc2C(F)(F)F)S1	5223717	HSLHMHGZIZVQOA-UHFFFAOYSA-N	410.421	3.968	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5446067	ZKZDQCTXWOHQBQ-FPOVZHCZSA-N	407.466	3.761	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@]3(CCCCc4ccccc43)C2=O)c1C	12854294	KTERUWMTRSDONE-DEOSSOPVSA-N	405.498	3.647	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(COc3ccc(F)cc3)o2)c(C)c1	17082375	YAILDYUTJAPWNF-WSDLNYQXSA-N	402.447	3.927	30	40	HHEB	
CCCc1ccc(S(=O)(=O)N/N=C\c2c[nH]nc2-c2ccc(Cl)cc2)cc1	17082578	GLLYEUQWZMUIMI-XKZIYDEJSA-N	402.907	3.995	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	19138698	VSELOXKEURSEDR-OXJNMPFZSA-N	422.437	3.661	30	40	HHEB	
N#Cc1ccccc1COc1c(Cl)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1Cl	38261905	JWIHXXIWUGYPKG-INIZCTEOSA-N	414.252	3.620	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1	40134761	VGOVCKYAGZAWNF-NMWGTECJSA-N	419.934	3.724	30	40	HHEB	
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Br)ccc3O)cc2)CC1	67321405	YZAOYFJPAFOXIK-HYARGMPZSA-N	416.319	3.964	30	40	HHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	102170085	XSYQEPHLEHOIPA-MOBKVPTQSA-N	422.525	3.705	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccs1	102736621	VWEIUDKNJJKQAZ-LFVOPCPISA-N	410.495	3.868	30	40	HHEB	
Cc1cccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1C	108039872	QSIQFTUHVCJQPC-LDADJPATSA-N	414.490	3.613	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCCCC)cc1)S(=O)(=O)c1ccc(OC)cc1	224484597	JXLCQDYPNJXPAQ-UHFFFAOYSA-N	416.543	3.602	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1scnc1C)C2	585107540	ZJPWYVUNHOJLPS-QFIPXVFZSA-N	405.527	3.775	30	40	HHEB	
CC(C)(C)c1ccc(C#N)c(N2CCCN(c3nc4ccc([N+](=O)[O-])cc4[nH]3)CC2)n1	616063325	PRDUYDGCUFVCMI-UHFFFAOYSA-N	419.489	3.752	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)cc1	5900414	UGSQXMUFFIBRNW-CIAFOILYSA-N	414.487	3.914	30	40	HHEB	
COc1ccc(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	1279999	FJNWTLFDBNUEMT-FKIZTMCRSA-N	410.490	3.779	30	40	HHEB	biogenic
N#Cc1c(NC(=O)COC(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2c1CCCC2	3300530	SKJMTTZTVHGDAY-CMDGGOBGSA-N	411.439	3.602	30	40	HHEB	
C=CCN1C(=O)N=C(O)/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C1=O	17045692	RSGGXPWXUHSQQG-WQLSENKSSA-N	423.263	3.735	30	40	HHEB	
N#Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1	7684031	OZAAPVAXRCPDTO-UHFFFAOYSA-N	419.506	3.751	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@@H]2c1ccco1	5345930	BRZXJMYGSVALEJ-GOSISDBHSA-N	413.437	3.947	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)c(OCC)c1	4678832	SDFHPFNROHEWQB-FQEVSTJZSA-N	405.450	3.922	30	40	HHEB	
CC1=NOC(=O)/C1=C\c1cc(Br)ccc1OS(=O)(=O)c1ccccc1	409083678	LJZDDGXJLXSHLS-GDNBJRDFSA-N	422.256	3.533	30	40	HHEB	
CN1C(=O)[C@H](Cc2ccc3c(c2)OCO3)S/C1=N/c1ccc(Br)cc1	409144444	LDHHDCFLWTZALS-RJCBAWPRSA-N	419.300	3.982	30	40	HHEB	
CCOC(=O)Cc1c(C)nc2c(C#N)c(-c3ccc(Br)cc3)nn2c1C	408922124	NOWVEZYGDWGWDU-UHFFFAOYSA-N	413.275	3.753	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)Nc2cccnc2)cc1)S(=O)(=O)c1ccccc1	224471125	CQCSRHXZBSLQHG-UHFFFAOYSA-N	407.495	3.711	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)CNC(=O)c2ccc(Cl)cc2Cl)c1C	12972988	RXLXUJCVHJGVSE-UHFFFAOYSA-N	423.296	3.754	30	40	HHEB	
Cc1ccc(C#N)c(SC(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)n1	16291413	AUDXDKLONCQQKX-UHFFFAOYSA-N	402.479	4.000	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	248235208	BVOOUEWQWSAGKB-VKDGWMQASA-N	404.466	3.946	30	40	HHEB	
Cc1ccc(NC(=O)CS[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1	40089607	YAFSKZJCZOFORJ-DOTOQJQBSA-N	406.511	3.818	30	40	HHEB	
CCc1n[n+]([C@H](Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)c(CC)n1N	2204422	QSAVHNSRXWHDGB-QGZVFWFLSA-N	400.330	3.509	30	40	HHEB	
N#Cc1c(N)n(-c2ccc(I)cc2)c2nc3ccccc3nc12	2344575	HOIVMGKCABRHDA-UHFFFAOYSA-N	411.206	3.632	30	40	HHEB	
C=CCN1C(=O)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1	4680783	VTOBQGUXLWRLAC-HXUWFJFHSA-N	407.470	3.827	30	40	HHEB	
COc1ccc(NN=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1	5483905	WADDAHNZMKAFKB-UHFFFAOYSA-N	414.421	3.663	30	40	HHEB	
C=CCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1c(C)cc(C)cc1C	6796516	PNAVWLBYLDMBDY-UHFFFAOYSA-N	420.962	3.758	30	40	HHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1	8926638	BMXHOSWSWRLACE-MRXNPFEDSA-N	422.422	3.538	30	40	HHEB	
Cc1ccnc2nc(C(=O)N3CCCS/C3=N\c3cccc(C(F)(F)F)c3)nn12	16043485	YARZGVRMHHGEDL-QJOMJCCJSA-N	420.420	3.718	30	40	HHEB	
CN1/C(=C\C(=O)CN2CCC(NC(=O)c3ccccc3)CC2)C(C)(C)c2ccccc21	32865675	YSJQWNQVRHJXHC-ULJHMMPZSA-N	417.553	3.761	30	40	HHEB	
CCc1ccccc1NC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35312147	KLZREAMTGKIFDB-UHFFFAOYSA-N	419.510	3.796	30	40	HHEB	
O=S(=O)(N/N=C/c1cc(Br)cs1)c1ccc(Br)cc1	36288196	UWZNOCIIOMHAQO-MKMNVTDBSA-N	424.139	3.586	30	40	HHEB	
C=CCOc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c1	55722955	XJTPDZSPSQIAAS-UHFFFAOYSA-N	414.527	3.599	30	40	HHEB	
N/C(=N/OCC(=O)Nc1ccc(Cl)cc1)c1ccccc1CN1CCCCC1	58134896	XSMJFBQVXFQXFP-UHFFFAOYSA-N	400.910	3.602	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1O[C@H](C)C(=O)O	409239625	HSPBTTNNIHXFCE-GPLLRDDGSA-N	412.467	3.747	30	40	HHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)=O	409403128	KSJSFZSNHRRQTN-UHFFFAOYSA-N	413.433	3.880	30	40	HHEB	
O=c1c2ccc(/C(O)=N/C3CCCCCC3)cc2nc(S)n1C[C@H]1CCCO1	2970845	SWEHSZRYUCCSCR-MRXNPFEDSA-N	401.532	3.892	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2cc(Cl)ccc2c1=O	3318686	YZWLTLGDRUCBON-UHFFFAOYSA-N	416.915	3.598	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(F)cc1	4311107	NALQEPVYPFVHNN-NHFXJNLRSA-N	414.477	3.881	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F	5564192	HEWOZZOBWZQTBM-JBCNATCCSA-N	410.489	3.979	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6813213	SVRDYKHVGCBJHD-WOOAAIBNSA-N	413.857	3.935	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1)CC2	8115805	ZQLFURIUCHTUAU-XMHGGMMESA-N	405.204	3.873	30	40	HHEB	
COc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(Br)cc2)cc1	9190656	JYEWFXZWPSTLOI-MQIUFUGCSA-N	418.316	3.923	30	40	HHEB	
COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1OC	12348146	YTOIMTZCMFFCKF-LJQANCHMSA-N	417.465	3.747	30	40	HHEB	
COc1cc(CCC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc(OC)c1	12894847	VOTDXUZGEWQKTQ-UHFFFAOYSA-N	414.527	3.609	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	16741347	LPIMLDPNABKDSD-FQEVSTJZSA-N	420.421	3.924	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc(Cl)c1	408531982	HRZBNIBXWKLHQA-CQSZACIVSA-N	409.751	3.960	30	40	HHEB	
CC[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409356017	FBPNWEWYMPKEHR-GFCCVEGCSA-N	416.275	3.924	30	40	HHEB	
O=C(COc1ccc(/C=N/c2ccc(F)cc2)cc1Br)N1CCOCC1	409380718	BROVLFZSNOYMAY-WSDLNYQXSA-N	421.266	3.576	30	40	HHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NCc2ccccc2)c1	3598354	XBNVNUAVETWFKK-UHFFFAOYSA-N	406.507	3.998	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1ccccc1	5799411	KQTWEFSXRSGIPB-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
COc1cc(CN(C)S(=O)(=O)c2ccccc2C#N)ccc1OCc1ccccc1	9749888	KQCWOGMLOWWWBD-UHFFFAOYSA-N	422.506	3.967	30	40	HHEB	
Cc1c(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)c(=O)n(-c2ccccc2)n1C	12907202	HFDWTTPFWHABDB-BUHFOSPRSA-N	401.466	3.507	30	40	HHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1	13570464	REMXYNOYOBWVDD-QGZVFWFLSA-N	424.434	3.614	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)cc1	14396625	RAYKXDSMKLVXJQ-UHFFFAOYSA-N	406.479	3.575	30	40	HHEB	
COc1cccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC	18197647	RCLXBMLTNAGKJS-HXPMCKFVSA-N	408.483	3.773	30	40	HHEB	
C=CCS(=O)(=O)N1CCCC[C@@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2	19520644	BNUHIDJQFKERSH-BPLDGKMQSA-N	406.474	3.624	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)Cc1c(C)nc2nc(C(F)(F)F)nn2c1C	22967485	FJNJHUWBFCMNOK-UHFFFAOYSA-N	409.437	3.579	30	40	HHEB	
C=C(C)CN(CC)C(=O)c1cccc(S(=O)(=O)N2CCc3sccc3C2)c1	30602833	UXJVKQLYELXQGG-UHFFFAOYSA-N	404.557	3.533	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	32634284	HKLKAXSJZXHCQJ-FTFAEBDGSA-N	414.980	3.686	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634306	UHKLJCLGHGZXQW-YMGJWICHSA-N	421.371	3.785	30	40	HHEB	
N#CCSc1ccccc1C(=O)NC[C@H](c1ccccc1Cl)N1CCOCC1	40080627	RROQQXLZEVBSOV-LJQANCHMSA-N	415.946	3.759	30	40	HHEB	
CN(C)Cc1ccc(CNC(=O)c2ccc(COc3ccccc3C#N)o2)cc1F	95447568	MDRGUQBNNCRVOZ-UHFFFAOYSA-N	407.445	3.861	30	40	HHEB	
CCOC(=O)c1sc(N/N=C2/C(=O)C=Cc3ccccc32)c(C(=O)OCC)c1C	102108064	MHLADHDUYPPGEB-OQKWZONESA-N	412.467	3.822	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)cc1	102866363	LJIMUWFYGPQLEN-JBCNATCCSA-N	407.466	3.628	30	40	HHEB	
C#CCO[C@]1(C(F)(F)F)Oc2ccc(Br)cc2C=C1C(=O)OCC	217812241	JHLDRSTZFHWFCH-HNNXBMFYSA-N	405.166	3.696	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)S2)cc1	408967191	TXPTWPYAQZBOGD-RQZCQDPDSA-N	415.427	3.512	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1	2704796	CJGCUEFXKSRLQF-SFHVURJKSA-N	417.446	3.959	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1	4189554	OGRLJLSYBVESHM-RHZWSATBSA-N	408.454	3.632	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccccc2F)CCCC1	5018770	CABYPRAGKLVEHI-UHFFFAOYSA-N	411.389	3.599	30	40	HHEB	
CCOC(=O)/C(=N\Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1	13496567	DWCBRPLWSSTXRO-LTGZKZEYSA-N	416.894	3.705	30	40	HHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(O)=Nc2ccc(Br)cc21	13896015	CLMXZXGFBVUPER-KIYPBCMGSA-N	416.227	3.640	30	40	HHEB	
C=CCOc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)cc1OC	16702443	FADOJOBDICFMJP-UHFFFAOYSA-N	420.259	3.818	30	40	HHEB	
N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1	21799831	INMGQHLACAINME-VOTSOKGWSA-N	408.458	3.880	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1cccc(Cl)c1)OCO3	35311946	DELNTONSLJIVOS-UHFFFAOYSA-N	408.845	3.721	30	40	HHEB	
COC(=O)c1cccc(NC2CCN(C(=O)CSc3ccc(C#N)cc3)CC2)c1	89406945	AISSAWJRSZNHER-UHFFFAOYSA-N	409.511	3.540	30	40	HHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1cccc(Cl)c1C	223734900	KWEZSWDJIGBQBN-NMWGTECJSA-N	417.918	3.944	30	40	HHEB	
CCc1nc2ccccc2c(=O)n1N=Cc1ccc(OC(=O)c2ccco2)c(OC)c1	409131408	VRKJPGZZIXLJFX-UHFFFAOYSA-N	417.421	3.662	30	40	HHEB	
COc1ccc(CCNC(=O)c2oc3c(c2C)/C(=N\O)CC(C)(C)C3)cc1OC	100931419	CQIGLWMXLWDOQW-IWIPYMOSSA-N	400.475	3.728	30	40	HHEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4cc(Cl)ccc4o3)cc21	32593368	YCODKFOVHFDPFK-UHFFFAOYSA-N	410.813	3.610	30	40	HHEB	
Cn1ncc(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c1C(=O)NCc1ccco1	2797739	YMTHWURKTAPBNL-FSJBWODESA-N	418.409	3.652	30	40	HHEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)cc1OC	13734404	MPEDDYRXLAGNRH-VBHHZLGVSA-N	423.465	3.651	30	40	HHEB	
C#CCOc1ccccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409302950	HLLLOJJRBCWRSE-UHFFFAOYSA-N	410.271	3.616	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1[N+](=O)[O-]	408722899	HPFJANYLYIACCC-DMCOBNCRSA-N	417.421	3.694	30	40	HHEB	
N#CCOc1ccc(/C=C/C(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)cc1	32708001	ZALCCTVITBEXNM-JXMROGBWSA-N	417.446	3.568	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)c(C)c1	224658036	KHGDAXWTEXCIPI-UHFFFAOYSA-N	403.500	3.870	30	40	HHEB	
CCOc1cc(/C=C2/Oc3cc(O)ccc3C2=O)cc(Cl)c1OCC(=O)N(C)C	96930463	XPJXMQJGFMEVFI-CAOOACKPSA-N	417.845	3.528	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1	8023604	LVBVZOHFTLTDOO-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(F)cc1	8132286	SSBXMEGXEJLFKH-INIZCTEOSA-N	413.474	3.748	30	40	HHEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(N)s3)c2C#N)C1	4649091	VNCQSQBWHVWCDU-VIFPVBQESA-N	407.590	3.935	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccc(C)c1	4814822	YDNWHVIVTFATBK-UHFFFAOYSA-N	414.560	3.974	30	40	HHEB	
COc1ccc(Br)cc1[C@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1	6393912	ITMMMVBSJOTQKG-QGZVFWFLSA-N	401.260	3.969	30	40	HHEB	
N#Cc1c(NC(=O)CCn2nnc(-c3cccc(Cl)c3)n2)sc2c1CCCC2	7061111	WNZXZLAJDVEYSF-UHFFFAOYSA-N	412.906	3.834	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4F)nc3C#N)CC2)cc1	12418332	GMNMRBHPXGFGKG-UHFFFAOYSA-N	420.444	3.713	30	40	HHEB	
CN1C(=O)[C@@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21	21343208	GVAIBZQFONLXRM-FRTMFBJGSA-N	412.283	3.842	30	40	HHEB	
Cc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2c1	44167566	FGAMIGZXHDVWKF-UHFFFAOYSA-N	414.465	3.999	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)c1	222569771	GLDXWPRVONGRPO-UHFFFAOYSA-N	400.500	3.742	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O	409302592	FMWBRNVZZDPIOQ-UHFFFAOYSA-N	406.667	3.963	30	40	HHEB	
COc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)c(C#N)cc2c1	1354619	AIHUWMPPRLIGCR-UHFFFAOYSA-N	418.522	3.556	30	40	HHEB	
C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)cc1	4943911	IOEHHIRXLYNHDG-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015495	HEVVKIMCAHVULF-HSZRJFAPSA-N	403.526	3.564	30	40	HHEB	
Nc1nc(N2CCCCC2)nc2c1[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2	20635462	UNHAGEOCLSXZDZ-QGZVFWFLSA-N	420.473	3.522	30	40	HHEB	
N#Cc1cc(C#N)c(SCC(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)nc1N	23881677	FDKMIKHOJALQNX-UHFFFAOYSA-N	423.885	3.729	30	40	HHEB	
C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4cccs4)nn3c2=O)cc1OC	27022108	GOSNOJYUTSLHIS-DNISPXHZSA-N	423.519	3.504	30	40	HHEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4cc(C)cc(C)c4o3)cc21	32593365	KSXHSGYBGMRXRF-UHFFFAOYSA-N	404.422	3.574	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)cc1F	84344369	VAFHUBGOADSTQK-DAFODLJHSA-N	415.801	3.748	30	40	HHEB	
N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1N1CCCN(CCc2ccncc2)CC1	96346268	SRJMCJQPJNXTFK-YADHBBJMSA-N	413.525	3.967	30	40	HHEB	
CCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(C4(C#N)CC4)cc3)ccc21	225866181	XYUINARRDPOHRJ-UHFFFAOYSA-N	422.510	3.831	30	40	HHEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1C	408535293	NLXFQGNGWOOOSX-MRXNPFEDSA-N	403.360	3.924	30	40	HHEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCO2	3178274	UGNVJCMHBQDIBL-UHFFFAOYSA-N	411.870	3.909	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)CCC(=O)c2cccs2)sc2c1CCCC2	3297307	HFSRKQIIOIFBLN-UHFFFAOYSA-N	402.497	3.705	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1	6187951	ZVENKOMLDUDXOH-JBCNATCCSA-N	424.497	3.526	30	40	HHEB	
C=CCOc1ccc(CN(C)C(=O)c2sc3nc4n(c(=O)c3c2C)CCC4)cc1	12785213	SCDRMVHJJRFRCL-UHFFFAOYSA-N	409.511	3.550	30	40	HHEB	
CCCCCC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	18122222	NPGGEIXTXOYNEA-UHFFFAOYSA-N	417.575	3.883	30	40	HHEB	
CCCOc1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)o2)cc1	32124230	LUVMCJDJFSFWDG-AEFFLSMTSA-N	416.481	3.787	30	40	HHEB	biogenic
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634665	AUOYHUBVSCASJG-FXSDRVPOSA-N	421.371	3.641	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635069	HMJPYOTYMAODMM-QBPQJPCGSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1	38654323	OSOZBDCUIRLSMS-UHFFFAOYSA-N	400.482	3.648	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1	102694877	YQFZAIUPLRFKOM-VFAFWLKOSA-N	412.964	3.522	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1	102716084	MTQMDWUGMWQVTM-SELCWUDQSA-N	401.484	3.523	30	40	HHEB	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)C(=O)C1	2099234	MRFGCFYCCIMXOB-OAQYLSRUSA-N	410.466	3.869	30	40	HHEB	biogenic
C=CCn1c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1	6096891	FUPADYJROSJXJB-VLIAUNLRSA-N	401.511	3.805	30	40	HHEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	8300682	YTTNNSPLYYRXOI-FCEUIQTBSA-N	421.589	3.597	30	40	HHEB	biogenic,in-vitro
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OC(C)=O	8442165	DIUXAGRJZMNTGY-MOSHPQCFSA-N	420.490	3.509	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1	12416236	HJECZIZLOJKVJV-SCTDSRPQSA-N	416.481	3.594	30	40	HHEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1	12995513	ULFOTBUYHPLAQY-OAHLLOKOSA-N	423.416	3.962	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1	13482290	TVSVFLFXWQDJOI-PRPYNDMISA-N	405.498	3.984	30	40	HHEB	
COc1ccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)c(OC)c1	18241850	NUKBJPVYAKSUOW-UHFFFAOYSA-N	400.482	3.778	30	40	HHEB	
CN1CCN(c2ccc3nc(-c4ccc5c(c4)NC(=C4C=CC(=O)C=C4)N5)[nH]c3c2)CC1	22912997	ADHLSOGCYJHJBG-UHFFFAOYSA-N	424.508	3.726	30	40	HHEB	
Cc1ccc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)c(C#N)cc2c1	35291651	BJIWFUNNHXCPFT-UHFFFAOYSA-N	402.523	3.856	30	40	HHEB	
Cc1c(C(=O)O)oc2c1/C(=N/Nc1ncnc3c1cnn3-c1ccccc1)CCC2	43976825	FCAFZSSIGMRGPL-MFKUBSTISA-N	402.414	3.568	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1	70462123	BYNZKZKELRGXBF-UHFFFAOYSA-N	405.241	3.736	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1nc(-c2ccccc2)cs1	100006048	NSORPJZQXJAEPY-HEHNFIMWSA-N	406.427	3.909	30	40	HHEB	
C=CCN(c1ccccc1C(=O)OC)S(=O)(=O)c1ccc(Br)cc1	224727165	KWFKYMAAVYDTEK-UHFFFAOYSA-N	410.289	3.617	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccccc1	6066285	MGEMGBQKXBXQLP-CSKARUKUSA-N	403.232	3.545	30	40	HHEB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	7909692	UBQMBHQXWFEAPE-NTEUORMPSA-N	421.522	3.943	30	40	HHEB	
Cc1c(OC(=O)N2CCOCC2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O	8993629	FGIFYOZXZOMAPD-FYJGNVAPSA-N	418.449	3.934	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCc1ccccc1	12421162	CZVWQEPFRSIALL-UHFFFAOYSA-N	422.510	3.652	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1CCC(=O)O	32107154	CYVYZHHMNYWKES-NRFANRHFSA-N	417.461	3.835	30	40	HHEB	
CC(C)OC(=O)[C@H]1C(C#N)(C#N)C(C#N)(C#N)[C@@]2(c3ccccc3)SC[C@@]1(C)S2	101733427	UOIARJHWTAQLRD-BLIXFSHQSA-N	422.535	3.727	30	40	HHEB	
C/C(=N\NC(N)=S)[C@@H](CN(C)C)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104296184	NDZYRJXOFCMJRG-ZPCWFPIVSA-N	424.570	3.519	30	40	HHEB	
Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C	408965728	XKBWXFCFEOENMJ-FIFUDLMOSA-N	413.411	3.541	30	40	HHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2O)C2=C1CCCC2=O	409033575	MASGYCWYZGRMJI-UHFFFAOYSA-N	401.846	3.544	30	40	HHEB	
CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)ccc1OCc1ccccc1C#N	409047994	VNQOKIBXUPUYQF-WQRHYEAKSA-N	407.495	3.566	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=S)N(C)C2=O)cc1OCC	409342520	FNQFRWNFDCTMHV-UKTHLTGXSA-N	412.330	3.691	30	40	HHEB	
CC(=O)O[C@@H](C(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1	2346095	PRXIZIVNNUSXDJ-HXUWFJFHSA-N	417.469	3.614	30	40	HHEB	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@](C)(C#N)C(C)C	7655001	MQXSNVJFVBRQIT-LJQANCHMSA-N	407.829	3.654	30	40	HHEB	
C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	12111608	KYKXUPGNGRQCBI-HXUWFJFHSA-N	421.449	3.858	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1ccc(Cl)c(Cl)c1	12772500	QRDZFTRZWPAGET-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\C2CCCCC2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12995518	YOXXDNNKXWJIFK-AWEZNQCLSA-N	415.437	3.834	30	40	HHEB	
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1/N=C/c1ccc(O)cc1O	16431502	JBWZSTCYSBXUMP-ZVBGSRNCSA-N	411.211	3.644	30	40	HHEB	
CCOc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)c1	20673945	ONJVAZQMPBJAGK-IBGZPJMESA-N	420.513	3.723	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C/c2cn(C)c4ccccc24)C3=O)CC1	22935532	MKKUYWVNQPLTQE-OEAKJJBVSA-N	417.509	3.638	30	40	HHEB	
CCN(CCC#N)c1ccc(CNC[C@H]2CN(Cc3ccccc3)CCO2)c(C)c1	23731131	UHPHNTTUWVWRCP-VWLOTQADSA-N	406.574	3.726	30	40	HHEB	
C=CCOc1ccccc1/C=C1/SC(=S)N(NC(=O)Cc2ccccc2)C1=O	35039168	HRLVRGJPRCJXLJ-NBVRZTHBSA-N	410.520	3.727	30	40	HHEB	
CCCNS(=O)(=O)c1ccc(/C=C/C(=O)[C@H](C#N)c2nc(C(C)C)cs2)cc1	84756623	KHYJLKWFZMACEN-JEJOPICUSA-N	417.556	3.844	30	40	HHEB	
Cc1cc(C)n(CC(=O)Nc2ccc(Br)c3ccccc23)c(=O)c1C#N	409412275	DQZZVBYAYKZTDF-UHFFFAOYSA-N	410.271	3.891	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12	2382177	YXHDUADXYPPTTD-VSRRSJTHSA-N	400.486	3.886	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@H]2CCS(=O)(=O)C2)cc1	4183191	MRPBJNKLKVFMPM-NRFANRHFSA-N	413.539	3.643	30	40	HHEB	
CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2cc(Br)ccc21	4724189	RQOKZHWFFVMODG-CSNYQSHPSA-N	400.272	3.676	30	40	HHEB	
C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N\S(=O)(=O)c1ccc(C)cc1	5545383	OQHCWFDAZDYKEQ-VXPUYCOJSA-N	415.496	3.909	30	40	HHEB	
Cc1ccc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)cc1C	7778530	UYWWTMLIPDNHJJ-UHFFFAOYSA-N	417.556	3.505	30	40	HHEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	19944037	IXFBHOWMXIPHFE-SFHVURJKSA-N	417.820	3.922	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)Nc1c(Cl)cc(Cl)cc1C(=O)OC	24993065	DKVKPDUVHPXQRV-UHFFFAOYSA-N	415.302	3.597	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCc1c[nH]c2ccccc12	82051850	QKDHNIHOHJXFFG-FQPKLWCBSA-N	408.542	3.827	30	40	HHEB	biogenic
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1	101287341	FEQQIALMRFICIT-MOBKVPTQSA-N	420.509	3.543	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3)c3ccccc23)C(=O)NC1=S	408901719	AWTGEJQQDGHJQQ-XSFVSMFZSA-N	415.518	3.811	30	40	HHEB	
C=CCn1c(=O)c(CCC(=O)Nc2ccc(O)cc2)nc2cc(C(F)(F)F)ccc21	6669795	ITEDXHLUSPKKCH-UHFFFAOYSA-N	417.387	3.878	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	7338235	FCYDMVQSHZYXKK-QGZVFWFLSA-N	402.454	3.767	30	40	HHEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=S)Nc1ccc(Cl)c(Cl)c1	12599419	ZNMHGVGSLSNNLM-UHFFFAOYSA-N	410.242	3.544	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1	13569419	KNQNBTKCFOKCID-HNNXBMFYSA-N	413.480	3.700	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)c1	13715830	LTPLCJPPXVFLSO-LJQANCHMSA-N	406.479	3.574	30	40	HHEB	
CCOc1ccc2nc(N3CCN(C(=O)Nc4ccccc4)CC3)c(C#N)cc2c1	20142991	XYRVRILGCSAUKE-UHFFFAOYSA-N	401.470	3.859	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](C)c1cccc(OC(C)C)c1	40112794	JDHSDAUEZIXUMH-HNNXBMFYSA-N	405.502	3.815	30	40	HHEB	
C=CCNC(=O)[C@@H]1Cc2cn(Cc3cccnc3)c3cccc(c23)[C@H](CC(C)C)N1	49171565	DGADBDJBBXYLAD-VXKWHMMOSA-N	402.542	3.988	30	40	HHEB	biogenic,in-vitro
CC(C)[C@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1	96012775	HRIFSRQVBUIOMG-IRLDBZIGSA-N	406.521	3.524	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102859985	JCAVWZDUIZNPEG-CVCLFZMUSA-N	421.493	3.858	30	40	HHEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(C)cc1	105757751	HZKXWBOZBVFOMU-MLSMKVKPSA-N	415.490	3.741	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)CSc2ccccc2NC(C)=O)c(C#N)c1C	408528983	YPZSJSUBHZTNMH-UHFFFAOYSA-N	417.512	3.794	30	40	HHEB	
CCOc1cc(/C=C2\NC(=S)N(CC)C2=O)ccc1OCc1ccccc1C#N	409007099	NQKNIJTXPHTCOX-WQRHYEAKSA-N	407.495	3.613	30	40	HHEB	
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3ccccc3)cs2)n1	585294922	VYVDCXFHLGKNKT-LJQANCHMSA-N	418.526	3.872	30	40	HHEB	
COc1ccc(C(=O)Oc2ccc(/C=N/N3C(=O)c4ccccc4C3=O)cc2)cc1	704514	GBFKOSDWKSJSAR-ZVHZXABRSA-N	400.390	3.545	30	40	HHEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2cccnc2)c2nc3ccccc3nc12	2246795	HKPPVDQZSOWWBP-JFLMPSFJSA-N	415.501	3.754	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(CC)cc2c1=O	3447539	QHMOAEIDRTXEKY-UHFFFAOYSA-N	416.553	3.568	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@H]3C[C@@H]12	4083520	DEJVPOYJWFGKEG-OZTPSWPBSA-N	422.569	3.582	30	40	HHEB	biogenic
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC	6355038	UNWGVISQMXADIM-GHRIWEEISA-N	406.438	3.625	30	40	HHEB	
N#CC1(NC(=O)Cn2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)CCCC1	6651482	IZDCZPUFTAVBFW-UHFFFAOYSA-N	412.902	3.731	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N(C)Cc3ccccc3)o2)cc1	12421042	HQPTUGLVSPEQNW-UHFFFAOYSA-N	424.526	3.880	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccn1	20192313	CNDGLWWHXAYKHO-OAQYLSRUSA-N	407.514	3.700	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(C(C)(C)C)cc1	20219590	ROOSCWBNFNFLNQ-NRFANRHFSA-N	421.541	3.909	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCCNC(=O)c2ccc(Cl)cc2)c1C	32945263	MRWAXFMKHKFUMW-UHFFFAOYSA-N	416.905	3.880	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3cccc(F)c3)nc2c1	35311709	CTCDTZUQDFZGLQ-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
CC1(C)CC(=O)C(=CNc2ccc(O)c(NC=C3C(=O)CC(C)(C)CC3=O)c2)C(=O)C1	100647957	JZNPPADYNDUCKY-UHFFFAOYSA-N	424.497	3.900	30	40	HHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316549	DVIJFZWMGGGUDV-QZDOXPCSSA-N	414.552	3.725	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12	217430348	DEJVPOYJWFGKEG-OGZOIISWSA-N	422.569	3.582	30	40	HHEB	
CN1CCN(c2nc3ccccc3nc2Nc2sc3c(c2C#N)CCCC3)CC1	2313332	SNKVLEUIQYDQIY-UHFFFAOYSA-N	404.543	3.937	30	40	HHEB	
CC(C)(C)NC(=S)N/N=C/c1cc(Br)cc(Br)c1O	2564998	SNUQRBQSCHTUKF-GIDUJCDVSA-N	409.147	3.514	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	4436000	UKBHODFBVKNRRY-RBZFPXEDSA-N	408.483	3.773	30	40	HHEB	
CCOc1ccccc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	4478044	OVSKBSWFOMLFFT-HAVVHWLPSA-N	409.538	3.697	30	40	HHEB	
CCOC(=O)c1sc(N/C=C2\C(=O)N(c3ccc(F)cc3)N=C2C)c(C#N)c1C	5717740	LOJZNSHHXKXXMH-YBEGLDIGSA-N	412.446	3.963	30	40	HHEB	
CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1	7995058	YISOYCQIIVQWHN-UHFFFAOYSA-N	404.470	3.545	30	40	HHEB	
C=CCOc1ccc(/C=C2\CCn3c2nc2cc(C(=O)O)ccc2c3=O)cc1OC	8734483	HOFCOYXBQLKYRZ-RVDMUPIBSA-N	404.422	3.612	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9328871	KSVNMRUNCKPWDR-LJQANCHMSA-N	419.393	3.983	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859781	LHSZKVWZGYCGII-HWYZMAPZSA-N	408.451	3.646	30	40	HHEB	
Cc1c(C#N)c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2)n(-c2ccccc2)c1C	12521586	VJMDNSFAVOYGPO-UHFFFAOYSA-N	418.409	3.670	30	40	HHEB	
O=C(NC[C@H](c1cccs1)N1CCOCC1)c1ccc(C#Cc2ccccc2)cc1	14198796	XSFQCHRGXKMFEA-HSZRJFAPSA-N	416.546	3.951	30	40	HHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3ccccc3)CC2)o1	21799669	IQMSGIXPVVNNMK-VAWYXSNFSA-N	414.465	3.688	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCSc3ccc(F)cc32)nc1	34867552	JFGPQQBVZAVAGG-PGMHBOJBSA-N	408.524	3.563	30	40	HHEB	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(O)c(O)c2)C(=O)C1	105406018	PEHXFIJVMHMFMH-LJQANCHMSA-N	400.471	3.957	30	40	HHEB	
CCOc1cc([C@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1OCc1ccccc1	408730503	GYUDVGMZBXCWGB-JOCHJYFZSA-N	404.470	3.598	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)c2ccccc21	409141765	WQFZTYCLDCJDND-CPNJWEJPSA-N	413.502	3.723	30	40	HHEB	
CCCN(C)C[C@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	72308819	HOBKPAAZXPEGQH-DLBZAZTESA-N	402.608	3.879	30	40	HHEB	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2O)C(=O)C1	100003720	LFMUVCJTXFHQRO-GOSISDBHSA-N	400.471	3.957	30	40	HHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312946	LRGWHUSQQUKTHR-YTCPRFGJSA-N	420.600	3.875	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1Cl	408867916	KQFPRVXMQCIWIN-VBKFSLOCSA-N	408.841	3.581	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1O	3889568	NDZVNWUWVRFSNP-YBFXNURJSA-N	406.236	3.650	30	40	HHEB	
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C	4727519	GPUKJBWKCSSIMY-FVIJCFCBSA-N	415.472	3.882	30	40	HHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1OC	4783814	YXPALBTWUJOJOB-XNTDXEJSSA-N	418.877	3.708	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1	5267745	MFIBFXQBWYXXGR-VXAPJYQHSA-N	412.964	3.522	30	40	HHEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)cc1	5408089	DDWYEXDTBHTLHB-SFHVURJKSA-N	414.531	3.906	30	40	HHEB	
N#Cc1ccc(NC(=O)[C@@H]2CSCN2C(=O)CSc2ccccc2Cl)cc1	69379446	FVFNBTCRPKQUNN-INIZCTEOSA-N	417.943	3.844	30	40	HHEB	
C/C(=N\N=C1/C(=O)Nc2ccccc21)c1c(O)c2ccccc2n(-c2ccccc2)c1=O	100370315	SGWAQZQVRJVNIZ-JFLMPSFJSA-N	422.444	3.862	30	40	HHEB	biogenic,in-vitro
CCCCCn1/c(=N/C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21	2431859	PLTWASKIKUZRLK-NCELDCMTSA-N	417.494	3.514	30	40	HHEB	
CCCCCCCCCn1c(CN2CCCC[C@H]2C)nc2c1c(=O)n(C)c(=O)n2C	2716141	LPDGREILBAHSFW-GOSISDBHSA-N	417.598	3.559	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1	3655706	PNFKVWMOVDWULE-GOSISDBHSA-N	417.446	3.959	30	40	HHEB	
CCc1ccc(N2C(=O)[C@@H](/C=N/c3ccc(F)c(Cl)c3)C(=O)NC2=S)cc1	4738578	AAVLTLKCJGGYCE-KHAGQWAKSA-N	403.866	3.808	30	40	HHEB	
N#Cc1ccsc1NC(=O)CSc1nnc(Cc2cccs2)n1C1CC1	8327029	KHNYBBNGGUAIKJ-UHFFFAOYSA-N	401.542	3.929	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)n1	9591080	CUTCJUSZYHJMLC-OAHLLOKOSA-N	423.450	3.639	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccnc1	19999102	BMZDCMMEFDXBKS-NRFANRHFSA-N	407.514	3.619	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCc2cc(=O)n3cc(Br)ccc3n2)n1	3527955	XEZDGAXZZTZWRO-UHFFFAOYSA-N	401.289	3.633	30	40	HHEB	
CCCCC(C(=O)OCC)(C(=O)OCC)C1=C(Cl)C(=O)c2ccccc2C1=O	3624945	OIQGWTIQTNUBOM-UHFFFAOYSA-N	406.862	3.861	30	40	HHEB	
Cn1c(C2=C(N)N(c3ccc(Cl)c(C(F)(F)F)c3)CC2=O)nc2ccccc21	5214022	YTMKNUYWVQJEIN-UHFFFAOYSA-N	406.795	3.962	30	40	HHEB	
CCCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	6627963	TYWXWGXSJFRJKN-XSFVSMFZSA-N	405.476	3.785	30	40	HHEB	
CCOc1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)ccc1OCC(C)C	7779317	TZIGJXCNRLPBSE-INIZCTEOSA-N	416.499	3.918	30	40	HHEB	
CCCc1sc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1CC	13005489	BVHQLTBXBYHGHY-UHFFFAOYSA-N	419.572	3.986	30	40	HHEB	
COc1cccc(/C=C2\CN(C)C/C(=C\c3cccc(OC)c3OC)C2=O)c1OC	23230546	GOTYVKVDEGBWAX-KLCVKJMQSA-N	409.482	3.703	30	40	HHEB	
O=C1CCSc2ccc(C(=O)NCC#Cc3cccc(C(F)(F)F)c3)cc2N1	24506497	HGAWUCYPVDQSOT-UHFFFAOYSA-N	404.413	3.921	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1	102511559	ZUAIHJRFGMYVHX-SELCWUDQSA-N	411.845	3.642	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2C[C@@H](C)C[C@H](C)C2)n1	225925264	TXBKKSQUSIEVOV-IRXDYDNUSA-N	402.612	3.812	30	40	HHEB	
COc1cc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)ccc1OCC(=O)OC(C)C	408600325	BMCBDINAKXFBGO-YVNNLAQVSA-N	420.849	3.823	30	40	HHEB	
C#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	1531382582	YLSXXOQCPXEMSR-YZSQISJMSA-N	409.445	3.966	30	40	HHEB	
COc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC#N	1531383035	VGWGJBGYVONXTJ-WGOQTCKBSA-N	410.433	3.857	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2	2058520	MYGJTHTZZLMFRU-IBGZPJMESA-N	401.846	3.766	30	40	HHEB	
CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O	2304482	PSZLSWIRGPJCIQ-NIPOYBLHSA-N	400.435	3.978	30	40	HHEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)NC4CCCCC4)C2)C3)c1	5397098	ABJFCNJRPBTXFE-AZUAARDMSA-N	416.525	3.848	30	40	HHEB	biogenic,in-vitro
Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9418665	NZESSWYCTUJTAT-AUEPDCJTSA-N	403.471	3.692	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(C)c4)CC3)o2)cc1	12418401	NULXHIYIABSKMT-UHFFFAOYSA-N	416.481	3.883	30	40	HHEB	
Cc1ccc(SCC(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1	31119026	WBCCTGSDBUDXLF-UHFFFAOYSA-N	423.517	3.615	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@@H](C)c1nc2ccccc2s1	32342878	CCHNIXVYUZKAAC-HNNXBMFYSA-N	418.526	3.980	30	40	HHEB	
COc1ccc(OC)c([C@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1	48353562	RMPRBLCKVDYRSJ-HXUWFJFHSA-N	411.477	3.927	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	83305780	CFKYTRBNJIBNLP-WXVFVKJXSA-N	401.463	3.815	30	40	HHEB	
COc1ccc(Cl)cc1-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	100302069	FCKNAXNOFQGRPP-RSLWGWEXSA-N	422.868	3.996	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)C1	102682823	CBALFVVIWBBBOK-ICSRJNTNSA-N	413.525	3.832	30	40	HHEB	
C#CCOC(=O)/C=C/c1cc(Br)c(OCc2cccnc2)c(OC)c1	226337566	OMXXPPQPMKJUKN-VOTSOKGWSA-N	402.244	3.621	30	40	HHEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(Br)c1	408587329	FJRHCHRTCFXQJT-VIZOYTHASA-N	410.140	3.620	30	40	HHEB	
CCOc1cc([C@@H]2NC(=N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729506	BVBBIJFUZGFZRL-NRFANRHFSA-N	424.457	3.604	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OC)c1O	409214621	YRORAFRMSDPYJL-KPENOIPVSA-N	405.472	3.507	30	40	HHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccccc1C#N	409344388	JBQGQWVHTKUTFA-JJFYIABZSA-N	411.508	3.730	30	40	HHEB	
CC1(C)CC(=O)C2(OC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)C(=O)C1	2099235	MRFGCFYCCIMXOB-NRFANRHFSA-N	410.466	3.869	30	40	HHEB	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCCCC(=O)c3ccccc3)nnc12	3367155	FLYBSMDJSTZNLL-UHFFFAOYSA-N	404.495	3.985	30	40	HHEB	
N/C(=N\OC(=O)c1ccc(Br)o1)c1ccc(CN2CCCCC2)cc1	4785055	ZUMFFWFUVKXNDF-UHFFFAOYSA-N	406.280	3.505	30	40	HHEB	
N#Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	5947307	XUJKKAPSEJATCJ-DAFNUICNSA-N	410.393	3.685	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cc2ccccc2o1	6881905	BCGQGDAVHIOYPK-UHFFFAOYSA-N	411.483	3.936	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccc3F)c2c1	8023853	PXQFUYFJBIPRHW-OAQYLSRUSA-N	408.429	3.843	30	40	HHEB	
CCOc1ncccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	14080094	OUCYVYXUJYXPAQ-UHFFFAOYSA-N	418.453	3.555	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2F)[nH]1	14152653	RWWNTBZOTXSPTA-UHFFFAOYSA-N	417.853	3.779	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)o1	19938536	CNRUAAMVDCNHHX-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O	101661450	VQFWSIABHIHJBG-UHFFFAOYSA-O	407.641	3.768	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccccc1	102508891	FSVDIBJTDFZEGD-NHFXJNLRSA-N	405.429	3.534	30	40	HHEB	
Cc1cc2c(cc1/C=C1\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC1=O)OCO2	408994717	ZUIPFIWBLIXUQL-SOFYXZRVSA-N	416.842	3.967	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2cccc(F)c2)cc1	409145526	QQQIOCAHPJFBNK-HXUWFJFHSA-N	423.440	3.869	30	40	HHEB	
N#Cc1cccc(COc2ccc(NS(=O)(=O)c3c[nH]c4ncccc34)cc2F)c1	609107076	WLPMBBCITSGIOC-UHFFFAOYSA-N	422.441	3.953	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2cccc(Cl)c2)cc1	2704609	UHQDJWOTLMCCBX-IBGZPJMESA-N	415.873	3.699	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1OC	4502296	FTSWNAADKVSIQY-SZNDQCEHSA-N	406.442	3.612	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	5052337	RVOXZZNFFSKDNA-MRXNPFEDSA-N	411.395	3.736	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc2ccccc2c1	8516771	RSYNMHGWHFNWKU-FQEVSTJZSA-N	403.507	3.999	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)N2CCC(c3nc4ccccc4s3)CC2)c1C#N	9376804	XUTLYBMSMCKLOL-UHFFFAOYSA-N	424.551	3.663	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1	12421002	WFWBCHROBVQXJQ-UHFFFAOYSA-N	416.890	3.729	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(F)cc2)cc1	16737204	WQNNKTSXNRYAKO-FQEVSTJZSA-N	413.445	3.575	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	20083170	PNDHZODUOGZYKK-KRWDZBQOSA-N	403.793	3.532	30	40	HHEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1	32579352	CYTHPZYBDWHVSX-OAHLLOKOSA-N	419.510	3.636	30	40	HHEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)c2cccs2)C1	32760240	GUMFSKDVJZWDQE-INIZCTEOSA-N	420.456	3.787	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2F)s1	102932240	PIZXLPZULNXSKA-SXWSKBOKSA-N	401.444	3.673	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	103098611	WGADNLGYOQZNCF-WOOAAIBNSA-N	410.426	3.825	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/c2ccccc2I)c(O)c([N+](=O)[O-])c1	3150774	OOMLOGNDXULCHY-VIZOYTHASA-N	413.127	3.564	30	40	HHEB	
Cc1cc(C)nc(N/N=C/c2cc(Br)cc(Br)c2O)n1	4872004	ULJQQRNLDQMXQZ-OMCISZLKSA-N	400.074	3.770	30	40	HHEB	
Cc1sc2nc(SCC(=O)N(C)CCC#N)[nH]c(=O)c2c1-c1ccc(F)cc1	5270661	BIMIYQNWRYWAOS-UHFFFAOYSA-N	416.503	3.563	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	5446091	KORYADLPPJZJIB-CTNGQTDRSA-N	407.466	3.761	30	40	HHEB	
COC(=O)c1ccc([C@H]2NC(=S)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1	6052573	PVVYUTPYPHRHPN-QGZVFWFLSA-N	400.887	3.802	30	40	HHEB	
COc1cc(OC)cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)c1	8216955	TWLXSIQTFQSWNC-MRXNPFEDSA-N	412.423	3.536	30	40	HHEB	
O=C1Nc2ccccc2/C1=N/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	12572362	ZKSQZOAEBCXZLE-UHFFFAOYSA-N	403.463	3.511	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc([N+](=O)[O-])ccc2O)c1	19863776	YEWPOUMZCXXLJY-YVTMJVLISA-N	412.402	3.763	30	40	HHEB	
N#CCCN1CCN(C(=S)c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)CC1	20332543	QERNRVHPRHPYOT-UHFFFAOYSA-N	404.879	3.715	30	40	HHEB	
Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)c(C)c1	59459403	LHRVTIMPMUXJNM-CHHVJCJISA-N	414.399	3.717	30	40	HHEB	
CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccccc3/C(N)=N/O)cc2)CC1	73633065	WJYNZINMJNEJRA-UHFFFAOYSA-N	410.518	3.501	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)cc1	96336439	WHMIHRWTERNGQS-QGZVFWFLSA-N	422.264	3.573	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102800583	KYDIVMZZFKJDOO-LFVOPCPISA-N	419.393	3.826	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1	103540696	DGORHNKKUOXTDZ-RAVWRYBNSA-N	400.475	3.963	30	40	HHEB	
N#C[C@H](C(=O)c1cnn(-c2ccccc2)c1)c1nc(O)c2c3c(sc2n1)CCCC3	513681974	MQLJLICZJNQOTD-MRXNPFEDSA-N	415.478	3.951	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@H](C)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	3236580	AIQOROMRQZDHBU-BVGIJJTOSA-N	404.513	3.734	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	6202422	LSYWVJHHHJINGE-QGZVFWFLSA-N	400.360	3.844	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1	6739576	MZGAKNIAESXISW-NRFANRHFSA-N	407.466	3.785	30	40	HHEB	
C#CCOc1c(/C=C2/SC(=S)N(CC)C2=O)cc(Br)cc1OC	9233662	PYBHYTWZJJDHGI-MDWZMJQESA-N	412.330	3.691	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nc2sc(C)cc2c1=O	9970663	KADNYAOJZQENFZ-UHFFFAOYSA-N	416.484	3.591	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)c1	11916937	SSYYHXYAEQMRPT-OAQYLSRUSA-N	405.450	3.594	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccccc2F)S1)c1ccc(Cl)cc1	13424215	LWLHQESSFWCRMF-JKHIYUEESA-N	418.881	3.820	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F	24929719	WJQPUCSQXUFVQF-KZULUSFZSA-N	407.344	3.944	30	40	HHEB	
N#CCc1ccc(OC[C@@H](O)CN2CCC(c3nc4ccccc4s3)CC2)cc1	32738538	UEUAKHOGGINMET-IBGZPJMESA-N	407.539	3.982	30	40	HHEB	
N#Cc1cc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1OCC(F)(F)F	40112250	FKULQGMWPUBQKL-UHFFFAOYSA-N	410.264	3.568	30	40	HHEB	
COc1ccc(O[C@H](C)/C(O)=N/S(=O)(=O)c2ccc(Br)s2)cc1	84001681	IGIHLTUAEDUKRF-SECBINFHSA-N	420.306	3.632	30	40	HHEB	
CCCCc1nc(OCC(=O)NCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2	95479744	ULEVXXCWQZFXPQ-UHFFFAOYSA-N	421.541	3.885	30	40	HHEB	
CC(=O)Oc1ccc(OC(C)=O)c2c1C(=O)C(Cl)=C(Nc1ccc(C)cc1)C2=O	100251643	DWNOGVKYYOSQRK-UHFFFAOYSA-N	413.813	3.787	30	40	HHEB	
N#Cc1c(N[C@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCC2	2504164	YSDLCEIQVOVXLW-GOSISDBHSA-N	404.417	3.746	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1C1CCCCC1	2664097	VFXSMVVHDJUBHK-UHFFFAOYSA-N	412.515	3.818	30	40	HHEB	
COc1ccc(/C=C/c2sc3ccccc3[n+]2CC(=O)N2CCCC2)cc1OC	6053124	CAKBYYZNTQDVOT-ZRDIBKRKSA-N	409.531	3.999	30	40	HHEB	
Cc1ccc(C)c(/N=C2\SCCCN2C(=O)c2nn(C)c(=O)c3ccccc23)c1	6333700	XNJDKDXYMIDPHD-FCQUAONHSA-N	406.511	3.817	30	40	HHEB	
Cc1nc2ccc(C(=O)OCC(=O)Nc3ccccc3SCC#N)cc2nc1C	6590662	DBMLRFIQDCKMHY-UHFFFAOYSA-N	406.467	3.658	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1	6787125	DASFBFOYIRVUEC-MOBKVPTQSA-N	420.509	3.625	30	40	HHEB	
N#Cc1ccccc1CSCCNC(=O)COC(=O)c1c(F)cccc1Cl	8231568	YIEMPTZAHHSOLC-UHFFFAOYSA-N	406.866	3.557	30	40	HHEB	
COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	10219486	UFUYCLXMDBNJPJ-CYBMUJFWSA-N	418.540	3.556	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O	17299855	UKHYJIUHMIRKHJ-UNOMPAQXSA-N	408.479	3.859	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	19313848	JHGDVEJWBIFNBE-UZUQRXQVSA-N	417.461	3.950	30	40	HHEB	
C=CCn1c(SCC(=O)N(C)C2=CCCC2)nc2sc3c(c2c1=O)CCC3	24981266	HZQLAUYWYSBEKX-UHFFFAOYSA-N	401.557	3.751	30	40	HHEB	
CCOc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3	35311888	XSZGCASFXPRKHH-UHFFFAOYSA-N	407.451	3.965	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3cccc(F)c3)n2)cc1	223677831	UIGUZJSRYUXAHA-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	409230859	GPVUMQXKYHUKKE-FMCGGJTJSA-N	424.379	3.905	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1cccc(F)c1	4736327	VJEPMOSHGZVFGX-UHFFFAOYSA-N	418.523	3.805	30	40	HHEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(Cl)c1Cl	5790730	SSNGITYPLAUCRK-UHFFFAOYSA-N	415.298	3.719	30	40	HHEB	
N#Cc1ccc(-c2csc(NC(=O)[C@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1	6881269	MHHUBLKJCLJZHF-HNNXBMFYSA-N	406.442	3.812	30	40	HHEB	
Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(C#N)cc2)c1C(N)=O	9390694	OYSJBRZQGWBHSM-UHFFFAOYSA-N	419.462	3.599	30	40	HHEB	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	13788049	KJIUIWMPLJPAED-BHIFYINESA-N	413.408	3.748	30	40	HHEB	
CCOC(=O)/C(Cc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)=N\O	17005333	SVLYNERYHMQETB-XHPQRKPJSA-N	421.453	3.570	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)c(C)c1	18063107	RMLAEOJRFACXDP-NRFANRHFSA-N	408.498	3.534	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]n(-c3ccccc3)c1=O)N2	18195862	ZQBCYWPEUZOWSD-SFHVURJKSA-N	402.410	3.638	30	40	HHEB	
C=CCc1cc(CNC(=O)N(CCN(C)C)Cc2ccccc2)cc(OC)c1OC	51778157	JRIYPJOLTFTHRH-UHFFFAOYSA-N	411.546	3.706	30	40	HHEB	
C[C@@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	65565671	NDRPQKNJXYAJCZ-DYOCJSEISA-N	403.526	3.735	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1	226077082	FHILBDNWKMGYKH-GOSISDBHSA-N	423.538	3.590	30	40	HHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cccc(OCC(=O)O)c2)S1	408850101	FZYSOYODYZUYOP-PXNMLYILSA-N	418.858	3.704	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1	1004090	JFOGKGNZTTYWGG-OVCLIPMQSA-N	412.511	3.710	30	40	HHEB	
C=CCn1c(SCC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc2c(c1)OCO2	1475586	OXVUPFMHNKRNPS-UHFFFAOYSA-N	424.438	3.743	30	40	HHEB	
CC(=O)N1C(=O)[C@@](C)(C2=CC(=O)c3ccccc3C2=O)c2ccc(Br)cc21	4963159	XWNSLKIZHVOAIW-OAQYLSRUSA-N	424.250	3.606	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12	5100782	PEVSMDSWMFXIHD-SQAVSUBZSA-N	400.486	3.886	30	40	HHEB	
C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCOCC2)C1=O	20612295	HCSDQQCLUORIMG-PXNCGERRSA-N	405.450	3.548	30	40	HHEB	biogenic
O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@@H]1c1ccc(F)cc1	89787713	ITRCUOSUOFMJGK-RPWUZVMVSA-N	407.485	3.746	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	100181880	AWLIAFIBRXBARA-FMERULNZSA-N	418.449	3.654	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	112254437	CONWVLMCAYFGIR-HRLZAUDASA-N	414.490	3.742	30	40	HHEB	
O=C1/C(=N\Nc2nc3ccccc3s2)c2cc(F)cc(F)c2N1C1CSC1	223750419	ANOWVBCCALOPBN-JCMHNJIXSA-N	402.451	3.853	30	40	HHEB	
Cc1c(N=C2S/C(=C\c3ccc(O)c([N+](=O)[O-])c3)C(=O)N2C)cccc1C(=O)O	408961084	AANXDSPVZAAOIS-OJAARZAFSA-N	413.411	3.541	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccc(OC)cc1	1080005	JWSWEBNFSXSIMS-AVRDEDQJSA-N	411.454	3.554	30	40	HHEB	
CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(N(C)C)cc1	5923899	UPZUXTKMTUWXTE-KRWDZBQOSA-N	410.543	3.903	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3cccc(OC)c3)cc21	8959624	XRYUDRLRYUDVOT-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1/N=C\c1ccc(O)cc1O	16431499	JBWZSTCYSBXUMP-NKVSQWTQSA-N	411.211	3.644	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1	18037887	JPHTYDBBOLHFQN-FQEVSTJZSA-N	411.454	3.768	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19015605	FOISZYDIPKZDJV-QFIPXVFZSA-N	403.526	3.564	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1cccs1	19973941	FMAGAGXPUZYWHI-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2cc(=O)c3cc(Br)ccc3o2)s1	21351780	BCBKANDTQJDXIK-UHFFFAOYSA-N	424.301	3.937	30	40	HHEB	
C=CCOc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	33467551	LUVRDFIEGGIYHO-OCKHKDLRSA-N	407.224	3.772	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1	225924946	VOMMMDYGLUKIQW-QGZVFWFLSA-N	422.602	3.748	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1	408623965	AAJXALQACVVXCW-SNVBAGLBSA-N	400.485	3.780	30	40	HHEB	
COc1ccccc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	409048563	SALZTDNQSDVMKS-BUVXCIDJSA-N	408.457	3.921	30	40	HHEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c1	409342751	CJLIWBBKFHZGNR-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
C=C(C)CSc1nc2ccccc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O	2642561	RCOCDGJGRREDRW-UHFFFAOYSA-N	418.522	3.852	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1	5347286	VGHKNEYUCUDLJC-GOSISDBHSA-N	414.421	3.924	30	40	HHEB	
CCCCOc1ccc(OCCSc2[nH]c3ccccc3[n+]2CC(=O)O)cc1	6359628	IGVCHEQLLDIWJF-UHFFFAOYSA-O	401.508	3.890	30	40	HHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc3c(c2)CCN3Cc2ccccc2Cl)C1=O	9010119	ORIHWWVJHDKKCI-QGOAFFKASA-N	421.884	3.551	30	40	HHEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1	12418282	SARWOCPMJJZVHT-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
O=S(=O)(c1ccc2nc(/N=C(\O)CN3CCCCCC3)sc2c1)N1CCCC1	19891660	FBWVYANTSVZPKY-UHFFFAOYSA-N	422.576	3.545	30	40	HHEB	
COc1cc(F)c(Oc2ccccc2)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	33728593	XRTSTACVEIKGKL-UHFFFAOYSA-N	405.385	3.512	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCc3cccnc3OC)c2)c1	48374965	NELORMUYXMOASY-UHFFFAOYSA-N	415.449	3.598	30	40	HHEB	
COc1ccc(S(=O)(=O)N[C@@](C)(C#N)C2CCCCC2)c(NC(=O)C(C)(C)C)c1	95466253	FXQGWEYOQPXQNV-NRFANRHFSA-N	421.563	3.821	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(F)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2CC1	409144355	XZSWSFRCFCOBKU-WHEZMYEVSA-N	409.373	3.525	30	40	HHEB	
N#Cc1c(/C=C\c2cccc(Br)c2)c(C(=O)O)nn(-c2ccccc2)c1=O	409194466	LXFBUGJOTYRZMB-KTKRTIGZSA-N	422.238	3.735	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCC(=O)O	5876845	LQZNCDDFVQCWSY-UNOMPAQXSA-N	406.438	3.693	30	40	HHEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)C4CCCCC4)C2)C3)c1	8295036	IGRQOOFETXALQM-GHTZIAJQSA-N	401.510	3.913	30	40	HHEB	biogenic,in-vitro
COc1cc(/C=N/n2cnnc2SCc2ccccc2)cc(Br)c1O	11990459	KPYKFQHRGUWGKP-AWQFTUOYSA-N	419.304	3.929	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@H]2C)n(Cc2ccccc2)c1C	12778651	DKRPGUKZLCGPJS-LJQANCHMSA-N	401.514	3.842	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C(=O)NCc1ccccc1	13563331	SHWDMTCYFIACAX-QYQHSDTDSA-N	411.465	3.807	30	40	HHEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccccc2)NC1=O)c1ccc(Br)cc1	16805939	HIPMJQREDWBCSU-MBTVCVBTSA-N	416.300	3.644	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(Cl)c(Cl)c2)c2ccccc21	18201201	BEMIGXRJYIZZRF-ZDUSSCGKSA-N	412.232	3.535	30	40	HHEB	
C=CCn1c(=O)c(C(=O)Nc2ccccc2C(=O)OCCC)c(O)c2ccccc21	100671084	YPEGKGLYQCCKPD-UHFFFAOYSA-N	406.438	3.712	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1	102882932	MFHKEVKFOKYECP-MRPLLJTBSA-N	401.444	3.673	30	40	HHEB	
CN(c1ccc(CC(=O)Nc2cccc(C#N)c2)cc1)S(=O)(=O)c1ccccc1	225978986	JIAQJQNZVJJMCL-UHFFFAOYSA-N	405.479	3.565	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1	7718476	JSYSIHPCWGPBTD-DBWZVEGISA-N	414.552	3.527	30	40	HHEB	
N#Cc1c2c(n(-c3ccccc3)c1NC(=O)CCCNC(=O)c1ccco1)CCCC2	32818849	ZYBLHYOHRJFCIS-UHFFFAOYSA-N	416.481	3.969	30	40	HHEB	
CCn1cc([C@H]2C(C(=O)c3ccc(C)s3)=C(C(F)(F)F)Nc3ncnn32)cn1	2732350	TXNIVZXGDPEKAM-ZDUSSCGKSA-N	408.409	3.579	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1	102884604	CXGUPVOLECBVML-GHNGSUTGSA-N	401.484	3.603	30	40	HHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1	4681015	IQWNBVLUSNLLMA-BSBNDGSWSA-N	403.891	3.939	30	40	HHEB	
C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2cccs2)C1=O	408529637	IUACNKSECLOJCP-PTNGSMBKSA-N	402.522	3.859	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(CC)cc1	218404502	YUCMAZXRPOYQLN-IRFCIJBXSA-N	417.914	3.915	30	40	HHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224757598	GLQMBEHVDVCWEL-UHFFFAOYSA-N	415.240	3.878	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CC2)C1	19015691	LRSDBIKIVCNLHY-VWLOTQADSA-N	403.526	3.612	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O	4189231	SXLZUMBCHUOBQR-LIUKBUMOSA-N	408.454	3.632	30	40	HHEB	
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sccc3C#N)c2)cc1	4270374	JUMFUIKUBRFYPN-UHFFFAOYSA-N	413.480	3.681	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)c(Cl)c1	8743638	DSVMPONWIRSDCW-SELCWUDQSA-N	419.308	3.977	30	40	HHEB	
CCn1cc(CN2C(=O)CS/C2=N\c2c(C)nn(Cc3ccccc3C)c2C)cn1	17093239	SDJUCHQGRWBIRQ-GYHWCHFESA-N	422.558	3.836	30	40	HHEB	
Cc1cc2oc(=O)cc(COC(=O)C3CCN(c4ccc(C#N)cn4)CC3)c2cc1C	32873878	DCHAMTFWSPDVFZ-UHFFFAOYSA-N	417.465	3.636	30	40	HHEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])o3)N=C2O)c(C)c1	10489247	MXVDELRBRNOTIP-MRGVZLDZSA-N	415.431	3.595	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1	102805134	RUTRORKAMUGOJH-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)Cc4ccccc4)n3)cc21	11968072	INHQPUMHJCIYBK-UHFFFAOYSA-N	405.479	3.903	30	40	HHEB	
CCOCCC/N=C1/SCC(C)(C)N1C(=O)/C=C/c1ccc(OC)c(OC)c1	102926034	IPBNVQJPZUYKIW-WBIJKTCASA-N	406.548	3.854	30	40	HHEB	
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1	8692469	FIUOGNMGXXVDTP-LPYMAVHISA-N	423.523	3.694	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1	4422717	ZQSDPJWKNQSPGE-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
COc1cc(OC)c(OC)cc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1	1183829	GDONTTSFVNDBKX-JMIUGGIZSA-N	404.879	3.795	30	40	HHEB	
COc1ccc(CN(C(=O)CO/N=C/c2ccccc2)c2ccccc2C(=O)O)cc1	3170791	SUNXEBKXEOTJQU-MFKUBSTISA-N	418.449	3.977	30	40	HHEB	
Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/C(Br)=C/c1ccccc1	2604566	DPWKNGZKENQCEY-ICTHRGNNSA-N	415.320	3.716	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O	4189267	SXLZUMBCHUOBQR-GCKAQTDUSA-N	408.454	3.632	30	40	HHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc(OC)c1OC	4987429	DEAUDTCDHQTNCH-WBVHZDCISA-N	407.466	3.717	30	40	HHEB	
CCOc1ccccc1NC(=O)[C@@H](Sc1ncc(C#N)c(N)n1)c1ccccc1	7045831	WWCXAFAXERRGCP-SFHVURJKSA-N	405.483	3.801	30	40	HHEB	
N#CCC(=O)Nc1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)cc1	8755372	XVXNCUOMVPVTFM-UHFFFAOYSA-N	414.469	3.776	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	9089253	OEYASSQXCDSFCD-IBGZPJMESA-N	404.378	3.966	30	40	HHEB	
COC(=O)C1=C(/C=C/C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl	31771861	RHMYPSDWHYSHHB-GNISGLHKSA-N	417.889	3.825	30	40	HHEB	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1ccc(SCCO)c([N+](=O)[O-])c1	32124818	RQYNYORUYKWENI-LFIBNONCSA-N	401.469	3.571	30	40	HHEB	
Cc1ccc(C)c(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1	33285998	QQAVUZHBDDQGMI-JEBJBBSMSA-N	411.483	3.592	30	40	HHEB	
Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	40134661	BWOWAFLORCCDCZ-QOCHGBHMSA-N	417.556	3.539	30	40	HHEB	
CC[C@@H](C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100156960	GBEIFWJWPPMLBU-OAHLLOKOSA-N	410.514	3.663	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1F	100193021	RUZBYXADHZWUKR-BWORXHKJSA-N	416.434	3.714	30	40	HHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1	102803293	ULTNIFOBIKJRJD-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	408590899	RHXWUZQQCCLNRV-HYBGDYFVSA-N	412.449	3.582	30	40	HHEB	
CCOC(=O)CN1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O	409048280	SFPKZEUKRDQEKT-YBFXNURJSA-N	422.462	3.737	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(OC)c1	409289291	LVALISSYQWSBMB-UHFFFAOYSA-N	416.275	3.708	30	40	HHEB	
COc1ccc(CC(=O)Nc2sc3c(c2C#N)CC(C)(C)NC3(C)C)cc1OC	894742	WCJVQFQKEJNDSY-UHFFFAOYSA-N	413.543	3.978	30	40	HHEB	
CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2415327	JBYSBBJUTXQRLJ-SFHVURJKSA-N	409.534	3.502	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C	8741448	ACKFSCDDFYEJCX-UFFVCSGVSA-N	410.390	3.760	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@@H](C)c1cccc(Cl)c1	12788031	OIGDFOIBCUOZNC-WNSKOXEYSA-N	423.900	3.682	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccncc1	17161290	LRRVOKNHDPQFDH-NRFANRHFSA-N	424.497	3.650	30	40	HHEB	biogenic
C#CCOc1cccc(CN2CCC(c3cc(O)nc(-c4ccccn4)n3)CC2)c1	72392873	JYJJRWONDVCQDU-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	102645463	AONLDBRDFDGJTO-NHFXJNLRSA-N	406.388	3.982	30	40	HHEB	
N#C[C@H](NC(=O)c1cc(F)ccc1N1CCOCC1)c1cccc(C(F)(F)F)c1	572430023	OEVMLLWWNGLWJI-KRWDZBQOSA-N	407.367	3.676	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@H]3OC=CC(=O)[C@@]32O)C1	585162566	GGMQMMWXKLUQEJ-YTEGIJCYSA-N	400.515	3.704	30	40	HHEB	
Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2361045	UBAOWRWOWFNDCC-VULFUBBASA-N	407.437	3.696	30	40	HHEB	
Cc1cccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)c1	3250994	YMQFIIMKXKJKHI-UHFFFAOYSA-N	409.239	3.717	30	40	HHEB	
C(=C/c1ccccc1)\C=N\Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	4357643	DQIRWOPFWDVZTD-KSSPAFGBSA-N	401.474	3.563	30	40	HHEB	
CCOc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)ccc1O	8578988	BMQCEVMMDFTZMG-UHFFFAOYSA-N	404.401	3.804	30	40	HHEB	
CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1	8652925	JAFZMHPHVMQUTH-HHQODBOJSA-N	403.526	3.717	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1	8692796	VLSINZIVCYNFRO-HXUWFJFHSA-N	412.540	3.798	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\Cc2ccccc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12746646	KQFHURZZNKVJAH-HNNXBMFYSA-N	423.416	3.702	30	40	HHEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2ccccc21	20625037	ZBDQVKSQBBZJIX-LPYMAVHISA-N	404.466	3.815	30	40	HHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)ccc1O	96336515	VNEPBDGULRAWKY-MRXNPFEDSA-N	412.423	3.623	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1	96471179	FETFHMHERSRWBS-OAQYLSRUSA-N	417.465	3.560	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Br)cc1	102858324	ISUVXSVYKRFPIY-GROYHEBESA-N	416.271	3.517	30	40	HHEB	
Cc1cccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)c1	222690874	KCBQJWPMRCLGHO-UHFFFAOYSA-N	421.478	3.685	30	40	HHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(C)c(Cl)c1	223735144	ZCNMPLWYOKXNEZ-NMWGTECJSA-N	417.918	3.944	30	40	HHEB	
COc1cccc(COc2nn(Cc3ccc(Br)cc3)c(N)c2C#N)c1	225843835	OKQBFEOEUWWYHP-UHFFFAOYSA-N	413.275	3.735	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1	3386226	FUPADYJROSJXJB-JLTOFOAXSA-N	401.511	3.805	30	40	HHEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1	5007230	PAGNRZAGXMNIJP-HLGQQVFSSA-N	401.919	3.650	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1cccc(C)c1	6479032	QOQIOCOIZITSOY-UHFFFAOYSA-N	408.483	3.869	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(C)nc2ccc(C)cc12	7007531	CYQOASKWPBWAMC-UHFFFAOYSA-N	409.467	3.901	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccco1	8022699	KXLAVNCRXISKHI-SFHVURJKSA-N	414.414	3.581	30	40	HHEB	
COC(=O)c1ccc(/C=C2\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc1	9486624	CRQOVJSTVAQTFI-ODLFYWEKSA-N	410.422	3.810	30	40	HHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1	12418714	DMTFAOYVVXZMKP-RMKNXTFCSA-N	420.494	3.749	30	40	HHEB	
CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccc(Br)cc1	12760443	GQJIJTTZZMBDJX-UHFFFAOYSA-N	403.276	3.757	30	40	HHEB	
C=CCn1c(S[C@@H](C(=O)OC)c2cccnc2)nc2cc(Cl)ccc2c1=O	89396384	JGFAFBWOHMSAJX-MRXNPFEDSA-N	401.875	3.637	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc3ccccc3s2)cc1	103298638	MHDSZWZUGILUAB-QOCHGBHMSA-N	413.524	3.966	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1	408530441	FJPKELGKUHJKAS-CQSZACIVSA-N	420.650	3.704	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1	408623963	AAJXALQACVVXCW-JTQLQIEISA-N	400.485	3.780	30	40	HHEB	
C/N=C1/S/C(=C/c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)C(=O)N1C	408929860	PABUPMGLHAWOBL-OKJGYWFCSA-N	422.485	3.951	30	40	HHEB	
CC(C)(C)c1cc(NS(=O)(=O)c2ccc(C#N)cc2Cl)n(-c2ccccn2)n1	546564454	RMJGUCZFFHSGJZ-UHFFFAOYSA-N	415.906	3.891	30	40	HHEB	
C/C(=N\Nc1nc(Nc2ccc(C)cc2)nc(N2CCOCC2)n1)c1ccccc1	4180519	NNUQWVRDEPXDAE-WPWMEQJKSA-N	403.490	3.596	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F	4742167	VQLUNLWKGFGGOT-MNVSYLFESA-N	413.470	3.681	30	40	HHEB	
CC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1	5000359	DGEXMGXOGBCBOR-UHFFFAOYSA-N	416.437	3.690	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1O[C@H](C)C(=O)O	5872615	JIZCMJSGUHHDNE-RNEAKCBISA-N	412.467	3.829	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	6813262	BHVUUHASJQFJBT-NRFANRHFSA-N	424.497	3.683	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N2	8132285	ZNHYASOLVWRFQJ-HNNXBMFYSA-N	401.463	3.582	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1	12416234	HJECZIZLOJKVJV-ZIFCJYIRSA-N	416.481	3.594	30	40	HHEB	
N#CCCN(Cc1ccco1)C(=O)CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1	14897972	UGFYDHJPJAGPAQ-RMKNXTFCSA-N	411.462	3.742	30	40	HHEB	
CN(C)S(=O)(=O)c1cccc(-c2csc(N/N=C/c3ccccc3F)n2)c1	17206089	KUBHPFZHGUSUBD-RGVLZGJSSA-N	404.492	3.646	30	40	HHEB	
C=CCS(=O)(=O)N1CCCC[C@H]1c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](CC)N2	19520643	BNUHIDJQFKERSH-VHDGCEQUSA-N	406.474	3.624	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/CCCc2ccccc21	33042615	BNQXIIYAEHDUAK-UZYVYHOESA-N	416.503	3.778	30	40	HHEB	
CN(CC(=O)Nc1c(C#N)cnn1-c1ccccc1)Cc1ccc(C(F)(F)F)cc1	48303020	YLKNPDMLSZZDMU-UHFFFAOYSA-N	413.403	3.833	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(C)cc1	102885269	NOKXQQWJXVDIHP-JBCNATCCSA-N	409.482	3.850	30	40	HHEB	
COc1cccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)c1	409205489	NVPKUHASKAXBDV-NTMALXAHSA-N	401.422	3.598	30	40	HHEB	
CCOC(=O)C1=C(C)NC(SCC#N)=C(C(=O)N(CC)CC)[C@H]1c1cccs1	2745641	AEMYWBFPLSQOIF-INIZCTEOSA-N	419.572	3.609	30	40	HHEB	
CCCN1C(=O)[C@](NC(=O)c2ccccc2C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	3629218	OSOXSOJKSBEXEX-NRFANRHFSA-N	422.447	3.921	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(-c2cccc(F)c2)c1C	9111767	AQQIUVIMEKYFMJ-UHFFFAOYSA-N	424.505	3.842	30	40	HHEB	
N#Cc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2Br)cc1	9666014	KESSBAFVTBPEQG-UHFFFAOYSA-N	423.650	3.535	30	40	HHEB	
C=CCNC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)S(C)(=O)=O)cc1	10330030	GUFJEHUYSXFMCC-UHFFFAOYSA-N	413.326	3.875	30	40	HHEB	
C/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1cccc(O)c1O	15981607	ALWDBCPGGIEYRA-RZWFVBBUSA-N	404.289	3.803	30	40	HHEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(CS(C)(=O)=O)cc1	103026514	OZSZXBSDWUXCPB-XDOYNYLZSA-N	416.568	3.755	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1	222656994	DQNSGPTYJMYWNE-UHFFFAOYSA-N	406.479	3.575	30	40	HHEB	
C=C(C)COc1cc(CNC[C@H](c2cccs2)N2CCN(C)CC2)ccc1OC	518747424	GRYNBQBEXIDXOM-HXUWFJFHSA-N	415.603	3.790	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1	4944104	MGAVEFBWTRLDRK-JLCFBVMHSA-N	403.482	3.943	30	40	HHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1	6813467	FDUQYSBRKFYPHG-CQSZACIVSA-N	401.444	3.830	30	40	HHEB	
CCOC(=O)/C(=N\Nc1ccccc1)S/C(=N/Nc1ccccc1)C(=O)OCC	12694140	HARBQTLKRUAPOM-GJHDBBOXSA-N	414.487	3.697	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	18084862	NJZDKRKOXMUNCE-JOCHJYFZSA-N	420.509	3.700	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1	19904644	LMAPSXZOBXTULV-QGZVFWFLSA-N	403.793	3.532	30	40	HHEB	
Cc1oc(NC(=O)COC(=O)C2(c3ccc4c(c3)OCCO4)CCCC2)c(C#N)c1C	22283977	GYWNEPUUHQZPSL-UHFFFAOYSA-N	424.453	3.533	30	40	HHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225015225	MJSMZYLHSQISIE-UHFFFAOYSA-N	412.851	3.647	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1	998022	NPLKNSOMHYULCW-UHFFFAOYSA-N	410.499	3.783	30	40	HHEB	
CCc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)s1	2733127	MUFOEKRASQBKNJ-CAOOACKPSA-N	405.509	3.564	30	40	HHEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2ccc(OC)cc2cc1C#N	4125441	BRRRQCZBDYKNPE-UHFFFAOYSA-N	407.451	3.632	30	40	HHEB	
CCN(CC)c1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1	4179540	AZNBUZXQNCTZEE-KGENOOAVSA-N	406.450	3.816	30	40	HHEB	
Cn1ccnc1Sc1ccc(/C=N/Nc2nncc3ccccc23)cc1[N+](=O)[O-]	5264990	YXQVHABSVXRZLR-SRZZPIQSSA-N	405.443	3.869	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nccs2)nc2sc3c(c2c1=O)CCCC3	9442116	YYRGPBLQTHAWIU-UHFFFAOYSA-N	418.569	3.710	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(Cc2ccco2)c1C	9482141	YQOALNSQVHBUJU-UHFFFAOYSA-N	410.503	3.584	30	40	HHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1	13690215	XKWSMBMMNGKYDS-LJQANCHMSA-N	421.840	3.922	30	40	HHEB	
C=CCN1CCN(Cc2ccncc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015293	MZVHLWAXRDSOEV-RUZDIDTESA-N	412.537	3.833	30	40	HHEB	
Cn1c(-c2ccc(Br)cc2)cs/c1=N/N=C/c1ccc(O)cc1O	101386914	BZRLJYLESIQNEA-JSLOUNHLSA-N	404.289	3.862	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102801003	LXBVDRLZGSCKHK-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(O)cc1O	1531198002	TXQUDSTXNFRKKR-FBHDLOMBSA-N	416.275	3.750	30	40	HHEB	
CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)Sc1nnnn1-c1ccc(C)cc1	1888388	DWCBRPLWSSTXRO-PGMHBOJBSA-N	416.894	3.705	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)c1	9244354	FFVBPPUUOSHBAC-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)nc2ccccc21	12116465	RLALPCBHBLPADJ-UHFFFAOYSA-N	418.497	3.849	30	40	HHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(C#N)cc2)cc1OC	14425015	GJGNWZUOGNSCMP-OAQYLSRUSA-N	406.482	3.953	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015456	YMVVADWGIOBBLJ-XMMPIXPASA-N	417.553	3.954	30	40	HHEB	
COc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	95215284	WZIRURYQKSQBNF-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1Cl	409079807	MBDQJZBZQWWDPX-PTNGSMBKSA-N	421.902	3.863	30	40	HHEB	
CC(C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409340938	CLYREGHVCRYACC-UHFFFAOYSA-N	402.248	3.534	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(C)cc1	2451787	NAOMOCWKBNPHNQ-UHFFFAOYSA-N	408.483	3.899	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(C)cc2c1=O	784836	IBPHLNHUUNJCFS-UHFFFAOYSA-N	401.513	3.692	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccccc1	102508900	FSVDIBJTDFZEGD-YDJIHCHBSA-N	405.429	3.534	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc(Br)c1	102798385	MMKKEZNOSXRDNW-GROYHEBESA-N	416.271	3.517	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SC[C@H]3CCCO3)CC2)cc1	24527483	SNMHQGRGNMRASZ-OAQYLSRUSA-N	421.566	3.787	30	40	HHEB	
COc1cc(/C=C2\CC/C(=C\c3cc(OC)c(O)c(OC)c3)C2=O)cc(OC)c1O	3291934	RZFRGTCAMDRPMQ-BGPOSVGRSA-N	412.438	3.962	30	40	HHEB	
O=[N+]([O-])c1cnc(/N=C(\O)c2cc(Br)cc(Br)c2O)s1	4014201	LKIXPOQOHPIKJE-UHFFFAOYSA-N	423.042	3.918	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	408782806	ZDVREYGLJWRTST-LDADJPATSA-N	406.438	3.543	30	40	HHEB	
C#CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409097742	OKFLAGAHIOWAFW-RGVLZGJSSA-N	419.235	3.609	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1	408614679	GGAZHSQDJSSCGQ-HNNXBMFYSA-N	411.889	3.556	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)/C=C/c2cnc3ccccc3n2)sc2c1CCCC2	2621067	PIWVALYVMVZXSB-MDZDMXLPSA-N	418.478	3.637	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccn2)cc1	13570410	MHWUCRZQIKZQSQ-OAQYLSRUSA-N	415.449	3.654	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@@H]1c1ccccc1	20309369	CNONCLAELZUHNS-NRFANRHFSA-N	416.477	3.685	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1ccc(Br)cc1	2487293	VPKFCYCWLNPXJC-NHYWBVRUSA-N	421.316	3.827	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1C	4302415	HOWVURCHNARHFC-HXUWFJFHSA-N	406.511	3.885	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccccc1	4814740	LZWXDFWGIIWFBR-UHFFFAOYSA-N	400.533	3.666	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	5345602	DUJTXQPROKJDDW-LJQANCHMSA-N	413.437	3.582	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827516	HFYLXCZOPNBZRR-LJQANCHMSA-N	420.421	3.783	30	40	HHEB	
Nc1c(C(=O)NCc2cccs2)c2nc3ccccc3nc2n1/N=C/c1ccco1	10232986	RQFMNDXCYSVHAI-BHGWPJFGSA-N	416.466	3.633	30	40	HHEB	
C#CC(CC)(CC)NC(=O)COC(=O)/C=C/c1ccc(OCCC)c(OCC)c1	12851046	UUKHLAZTGUWWCU-WYMLVPIESA-N	401.503	3.739	30	40	HHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)N1CCCC1	13022520	WJLGAZPTRLUQMF-GHTZIAJQSA-N	415.497	3.659	30	40	HHEB	
COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2ccccc2Cl)CC(=O)N1C	13425276	UJSBFVKJKSKVTP-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1F	26458966	ZRRGQUFVBKCFIQ-FQEVSTJZSA-N	423.396	3.911	30	40	HHEB	
N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCC2	58172508	QBQBSVUXDMBDMB-AWEZNQCLSA-N	401.557	3.790	30	40	HHEB	
Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(CCC(C)C)c(=O)c2[nH]1	67238213	BNRRVBLXMYQAEF-UHFFFAOYSA-N	409.515	3.682	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	72351859	LREPNTMMRSHCHI-GBXCKJPGSA-N	415.537	3.873	30	40	HHEB	
C/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1c(OC)cc(OC)cc1OC	103371868	OIUKFHUKCBDAQL-ZCMVEBIOSA-N	401.463	3.794	30	40	HHEB	
C/N=C1\S/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C(=O)N1C	107569098	DBHIUXMFYYYNSW-WXUMLGSOSA-N	409.511	3.853	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)c(C)c1	224658739	DBURIRAKVWXAPL-UHFFFAOYSA-N	403.500	3.870	30	40	HHEB	
Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)cc2)cc1	251509520	ZERGNMJAXDDIKL-QWRAWKIESA-N	412.489	3.961	30	40	HHEB	
Cc1cc2c(cc1/C=C1\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C1=O)OCO2	408932772	ZERRLXFTLRDSPE-APJKSHPGSA-N	410.451	3.964	30	40	HHEB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	409065358	KXLPBPDLVCDGCQ-YRIIZNAFSA-N	422.462	3.735	30	40	HHEB	
COc1cc(F)c(Oc2ccccc2)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409408133	PMVGTWWWSJHPOK-MFRYECHYSA-N	406.413	3.768	30	40	HHEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	849263	SOTBQONRVKIDSB-NKWDDMGQSA-N	413.499	3.684	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(CC)cc2c1=O	2657526	YQBXUXPJYXREJI-UHFFFAOYSA-N	411.552	3.888	30	40	HHEB	
O=[N+]([O-])C(F)(F)[C@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	3145296	OLUFTZOOTPYTBI-CYBMUJFWSA-N	422.203	3.765	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccco1	8022723	HNNVPAUWXCNNSO-SFHVURJKSA-N	414.414	3.581	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)cs2)cc1	8321774	GIBGZNKEJKPQSU-VMPITWQZSA-N	400.319	3.657	30	40	HHEB	
Cc1nc2cc(C(=O)OCC(=O)NC3(C#N)CCCCC3)ccc2n1-c1ccccc1	9156735	OVPVBGXZKHAAJN-UHFFFAOYSA-N	416.481	3.833	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)c(OC)cc2OC)c1C#N	9236098	LHCWFSSNFOQCPD-ZVBGSRNCSA-N	419.279	3.634	30	40	HHEB	
N#Cc1c(N)nc2c(c1N)[C@H](c1cccc(Br)c1)c1ccc(N)cc1O2	22172539	IEWZFCVDXFIQOR-OAHLLOKOSA-N	408.259	3.748	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	102865570	LNGDTNCTJHUYTM-GHNGSUTGSA-N	403.837	3.937	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	102926199	WOXCYOFWPJLTAN-SELCWUDQSA-N	403.837	3.937	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)c(OC)c1	224815386	PMHMDIAJYOJTQM-UHFFFAOYSA-N	419.499	3.570	30	40	HHEB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\Nc2sc3c(c2C#N)CCCC3)C1=O	408530750	JNGBWWJDBWCMMA-FOWTUZBSSA-N	420.494	3.640	30	40	HHEB	
CCc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	902876	YDJQNRMRHMPGAR-JOCHJYFZSA-N	409.482	3.793	30	40	HHEB	
Cc1ccccc1/C=N/n1c(N)c(C(=O)NCC(C)C)c2nc3ccccc3nc21	2240686	MFYUGELQTDIKRF-LGJNPRDNSA-N	400.486	3.743	30	40	HHEB	
Cc1ccc(S(=O)(=O)Cc2c(C#N)c(Cl)c([N+](=O)[O-])c(C)c2[N+](=O)[O-])cc1	3199829	CYCMBJHNMQIAMJ-UHFFFAOYSA-N	409.807	3.619	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](CCSC)C(=O)O)C2=O)cc1	4311635	JLNMAJNQZYMQLN-XFNCEPBJSA-N	409.554	3.659	30	40	HHEB	
COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)c1OC	13693437	RUZVDSROWRBMLM-NBZOHKLQSA-N	423.465	3.651	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32505960	PTZSDQMDYFNUGA-JDGZLABWSA-N	424.588	3.657	30	40	HHEB	
N#C[C@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(F)cc1	32682587	CGERJLBEDJJVFK-LJQANCHMSA-N	410.474	3.798	30	40	HHEB	
C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	40134666	ZKQUCUHJKIFARU-RHNCAKJLSA-N	417.556	3.619	30	40	HHEB	
C[C@]1(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)CC(=O)N=C2C=CC=CN21	40158006	XKZRAKVJMIUSDU-XMMPIXPASA-N	412.449	3.549	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@@H]12	100751737	DEJVPOYJWFGKEG-XQXABCDLSA-N	422.569	3.582	30	40	HHEB	biogenic
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	100902429	SCCVBVDBZZPXOQ-OOADYSHXSA-N	420.943	3.564	30	40	HHEB	
N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1	101196086	ZFOQTPPUNPWYRD-ZRBLBEILSA-N	409.445	3.605	30	40	HHEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCCc2cccs2)cc1	102787774	NVMCKBIRESVQID-DYTRJAOYSA-N	405.545	3.522	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc(Br)c1	102798387	MMKKEZNOSXRDNW-HVESIFNPSA-N	416.271	3.517	30	40	HHEB	
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)ccc1O	257477908	LUXHNMNHDPKHBY-HPKCBJKVSA-N	404.503	3.681	30	40	HHEB	
CCCOc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1	408602428	NMXHOJREPOBJQG-JJIBRWJFSA-N	417.517	3.872	30	40	HHEB	
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409255714	ZLRXMKVSCLYHJB-RCCKNPSSSA-N	416.477	3.919	30	40	HHEB	
N#Cc1cccnc1NCCNC(=O)CCC(=O)c1ccc2c(c1)-c1ccccc1C2	58215552	BQBUMLBTCXHXBM-UHFFFAOYSA-N	410.477	3.716	30	40	HHEB	
Cc1cc(C)nc(/N=C(\NCCc2c[nH]c3ccccc23)NC(=O)c2ccccc2)n1	2356525	MQRIXHVXXAAOLM-UHFFFAOYSA-N	412.497	3.825	30	40	HHEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(I)o1	408757286	YAAIRLHKMLWGCP-XFFZJAGNSA-N	414.199	3.915	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1C	32634283	HKLKAXSJZXHCQJ-SJTPKYKMSA-N	414.980	3.686	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCCC(C)C)cc1)S(=O)(=O)c1ccccc1	224472799	VBMUERJIHOXUCS-UHFFFAOYSA-N	400.544	3.839	30	40	HHEB	
N#Cc1ccc(CN(Cn2cnc(-c3ccc([N+](=O)[O-])cc3)n2)CC(F)(F)F)cc1	40118701	GJJRTTCWFPRSGW-UHFFFAOYSA-N	416.363	3.747	30	40	HHEB	
C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(OC)c(OC)c3)OC2)cc1	225918124	UVLLSNFIGHUVGC-UHFFFAOYSA-N	413.470	3.959	30	40	HHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1OC	12667775	WSWQHBNOMCQREV-IBGZPJMESA-N	421.545	3.745	30	40	HHEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1	5156492	FMWALXUDTLMPJV-MLSMKVKPSA-N	415.490	3.823	30	40	HHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	6783493	HEWYTMAZMBQJFQ-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)Nc2cc(C)n3nc(C(F)(F)F)nc3n2)cc1	9883518	QRUBHDPIMBIFMD-RMKNXTFCSA-N	403.364	3.668	30	40	HHEB	
COc1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc(OC)c1OC	20624707	AFTHERKINSIEDA-ZDLGFXPLSA-N	411.454	3.630	30	40	HHEB	
N#Cc1ccccc1Cn1c(N2CCN(c3ccccc3)CC2)nc2ccccc2c1=O	96097161	BFBXFVPAIIJTPY-UHFFFAOYSA-N	421.504	3.643	30	40	HHEB	
COc1ccc(CC(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1OC	102160744	INNWQLHYTPXLMO-HYARGMPZSA-N	409.482	3.670	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1	102610038	MVMUHCGEOQLQRM-NHFXJNLRSA-N	405.406	3.616	30	40	HHEB	
C#CCOc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1	2369783	WLHAHNVBWGWLHI-UHFFFAOYSA-N	424.460	3.917	30	40	HHEB	
N#CCCN(C(=O)COC(=O)c1ccccc1Br)c1ccc(F)cc1	3523472	QLMDNEKSLFEWJT-UHFFFAOYSA-N	405.223	3.692	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N\c1ccc(C(=O)OC)cc1	8363726	OEFYFLUENCCIJF-ZIKOHYJISA-N	410.451	3.826	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc21	8958709	VAHRTNJIJQVHND-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OC)cc1	18222931	AQOJRIXMLFYRIZ-OYHNWAKOSA-N	402.454	3.711	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C2CC2)C1	19015908	DZILZAPPKIBQIY-VWLOTQADSA-N	406.501	3.966	30	40	HHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20231526	CAUQLUYLEBAJCA-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
CC(=O)Nc1ccc2nc(NC(=O)CCc3c(C)nn(CCC#N)c3C)sc2c1	32760307	DZEUUOQCHWUEFP-UHFFFAOYSA-N	410.503	3.553	30	40	HHEB	
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@@]3(C#N)CCSC3)cc12	71957009	SNMVPYNRDIWXGR-LJQANCHMSA-N	400.504	3.723	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	245229432	XREOIAYARHWCGU-LCHWMHPFSA-N	421.371	3.641	30	40	HHEB	
CCOc1cc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1OCc1ccccc1	408732093	RVMOATVEOBZRCT-OAQYLSRUSA-N	411.527	3.632	30	40	HHEB	
Cc1ccccc1[C@@H](CO)N(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	1660176135	VPDDIMVSZLFPNQ-HSZRJFAPSA-N	416.525	3.878	30	40	HHEB	
COc1ccc(/N=C(\C)O)cc1/N=C(\O)CSc1nnc(-c2ccncc2)n1C	2375531	BZRMRDLWELEUND-UHFFFAOYSA-N	412.475	3.874	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccccc1F	4312438	ACKGTYQNXZCGIK-SELCWUDQSA-N	402.491	3.651	30	40	HHEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1ccccc1Cl	4422737	KHACIHVALBXPHI-SSDVNMTOSA-N	413.865	3.550	30	40	HHEB	
Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(C)c1	4477979	PPFNNKKMHXEQAS-HZHRSRAPSA-N	403.490	3.515	30	40	HHEB	
CC[C@H](C)C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1	5274255	OVINKXATWSISSM-AWEZNQCLSA-N	422.533	3.756	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)n1nc(C(F)(F)F)nc1N2	6923173	AEEFYHVONGIISJ-MEDUHNTESA-N	401.348	3.701	30	40	HHEB	
COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	9404822	ZKXHEMSAYFMMOH-LLVKDONJSA-N	413.524	3.658	30	40	HHEB	
CN(c1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1cccs1	10009616	OBMWDYICLCVHEB-UHFFFAOYSA-N	411.508	3.892	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCc3ccc(F)cc3)CC2)nc2ccccc21	12116485	AENDSOPKEQHKCT-UHFFFAOYSA-N	406.505	3.937	30	40	HHEB	
O=C(C[C@H]1S/C(=N\Cc2ccccc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12746653	KQFHURZZNKVJAH-OAHLLOKOSA-N	423.416	3.702	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nc(SCc3ccccn3)nc1N2	18198789	LDBVOVKNBBLPNX-IBGZPJMESA-N	405.483	3.693	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237441	CLBORIIZGDOKLK-QHCPKHFHSA-N	420.553	3.714	30	40	HHEB	
C=CCn1c(SCc2ccc(C(C)(C)C)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	23175113	UZQBOCBBGUATMY-MRXNPFEDSA-N	405.589	3.956	30	40	HHEB	
CN(/N=C\c1ccc(Cl)cc1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	33395428	KEUYXBDCTCRDOW-KQWNVCNZSA-N	413.957	3.976	30	40	HHEB	
O=C(O)COc1ccc(/C=C2\S/C(=N/c3ccc(F)cc3)NC2=O)cc1Cl	59249222	YQDLNEHBAGKNFV-NVNXTCNLSA-N	406.822	3.834	30	40	HHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2CCCN(C(=O)OCc3ccccc3)C2)cc1	79436668	LMCGQVCGYAXNET-LJQANCHMSA-N	403.500	3.749	30	40	HHEB	
COc1cc(N/C=C2\C(=O)c3sccc3[C@@H]2NC(=O)C(F)(F)F)cc(OC)c1	100914809	PJHFPTJLXOIDLS-MQJVFOOVSA-N	412.389	3.677	30	40	HHEB	
CCn1c(N/N=C/c2cc(Cl)c(OCC(=O)OC)c(OC)c2)nc2ccccc21	408692041	CAPLQEJTAVWTGD-SSDVNMTOSA-N	416.865	3.716	30	40	HHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	409149809	RKXNKQUAUUDUGV-OHHAYCLSSA-N	423.428	3.821	30	40	HHEB	
CCCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21	4553742	QBHOKPFLDQAPCE-GHOSXJJBSA-N	404.260	3.659	30	40	HHEB	
Cc1cc2occ(CC(=O)OCc3nc4ccccc4c(=O)n3CC#N)c2cc1C	5628149	RDQXPRXXKRYFEE-UHFFFAOYSA-N	401.422	3.569	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NCCc1ccccc1	6477226	WYGXQHYNQVGVGD-UHFFFAOYSA-N	422.554	3.803	30	40	HHEB	
Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/c1ccc(OCc2ccccc2)cc1	6785949	IFJBDJDTCSUQGT-YDZHTSKRSA-N	416.510	3.907	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	13127229	AHAGIGOUHRWDSM-NRFANRHFSA-N	424.497	3.875	30	40	HHEB	
Cc1cccc(N2C(=O)/C(=C3/Sc4ccccc4N3C)S/C2=N\c2nnn[nH]2)c1	13286116	RNSIUIAGUYHYDI-YVCOGYDTSA-N	421.511	3.687	30	40	HHEB	
CC(C)N1CC=C2[C@@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	17610964	UUBHLAIHZMVPPW-SJLPKXTDSA-N	422.330	3.521	30	40	HHEB	
CCc1ccc2nc(NCCNC(=O)c3ccc(OC)c(OC)c3)c(C#N)cc2c1	35311105	QONGAFYCWRZSII-UHFFFAOYSA-N	404.470	3.528	30	40	HHEB	
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2F)CC1	38653613	GKEKJASXAWRQOC-UHFFFAOYSA-N	406.436	3.917	30	40	HHEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CCCc1cc(-c2ccc(F)cc2)n(C)n1	40155672	TXSPSZDOBZUMOF-KRWDZBQOSA-N	419.504	3.989	30	40	HHEB	
CCCC/N=C1/S[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1CCCC	100144505	LOPZJXMMEIYOHN-FVGNFYTDSA-N	405.520	3.614	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(C#N)c1C	100587368	DCMWGPSXOROPMD-STEAMIEHSA-N	417.490	3.800	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)c1	219701137	MIBRJGCRVJMHBD-UHFFFAOYSA-N	410.495	3.664	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2Cl)C(=O)NC1=S	224377218	YECRHBRVXVVPIG-FOWTUZBSSA-N	412.898	3.732	30	40	HHEB	
CC(C)COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	408600501	BWXMQOAGFKVLDV-HZHRSRAPSA-N	409.538	3.553	30	40	HHEB	
C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	5163578	YRHGTDDCRLMFES-VCHYOVAHSA-N	402.259	3.913	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	7338338	XEOVYYIGUHYZRG-UHFFFAOYSA-N	402.454	3.572	30	40	HHEB	
CCn1c(COc2ccccc2C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21	9126655	DLVOZNFWAOLCQZ-UHFFFAOYSA-N	424.526	3.681	30	40	HHEB	
O=S(=O)(Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)c1ccccc1	9426936	QNUJHJPAFOBTDD-RCCKNPSSSA-N	411.508	3.775	30	40	HHEB	
C=CCn1cc(CN2CCC3(CC2)Nc2cc(Cl)ccc2C2=NCCN23)c(C)n1	12086119	HLPLYEZTFIWXJI-UHFFFAOYSA-N	410.953	3.511	30	40	HHEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-c3ccccc3)cc2)c1	12598870	VSMLQLADTFEEDY-GOSISDBHSA-N	418.518	3.756	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@H]2c2ccc(F)cc2)cc1	13640682	BJENKWXHSDAIIT-FQEVSTJZSA-N	405.429	3.678	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1	102860943	PGHFWUALPIJJIK-MRJHHRETSA-N	409.482	3.852	30	40	HHEB	
N#C[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	218235079	MRDFWYMRTIBDEI-ZACQAIPSSA-N	424.703	3.751	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCC2)cc(N2CCc3ccccc3C2)n1	225924260	YPDBFKUPRMZQNR-UHFFFAOYSA-N	408.575	3.502	30	40	HHEB	
CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCCOC	4328620	YNKXIWSRADWZGE-SFHVURJKSA-N	411.550	3.796	30	40	HHEB	
CN1C(=O)/C(=C\c2ccc(C#N)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1	4514319	MKMVVYYHNFVQRU-NVTWWLNUSA-N	404.495	3.629	30	40	HHEB	
C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1	7601887	RKOZAYSYDZUUOJ-UHFFFAOYSA-N	403.845	3.851	30	40	HHEB	
CN(C)c1ccc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1	8926192	ZJYRPUMPKYZLIS-SRZZPIQSSA-N	424.306	3.791	30	40	HHEB	
COc1cc(Br)cc(/C=N/c2ccc(NC(=S)NC(C)=O)cc2)c1O	16139096	XKQZQRLWBJRJJH-DJKKODMXSA-N	422.304	3.747	30	40	HHEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(F)cc1	32682585	CGERJLBEDJJVFK-IBGZPJMESA-N	410.474	3.798	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C)cc2)cc1	102798761	CUDZLHPMQSOLGO-SELCWUDQSA-N	421.478	3.790	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC	409297669	UTPYFXZKCCCJLR-UHFFFAOYSA-N	416.275	3.621	30	40	HHEB	
CC1(C(=O)NCc2nccn2C(F)F)CCN(c2ccc(Cl)cc2C#N)CC1	580477239	DBSGERMSYJXKKA-UHFFFAOYSA-N	407.852	3.726	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1	3386230	FUPADYJROSJXJB-VBKZILBWSA-N	401.511	3.805	30	40	HHEB	
Cc1cc(C)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c(C)c1	5129627	VAQBYGYSBKLBSA-BUVRLJJBSA-N	417.517	3.823	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13568718	JSQDRBKFNWSSOZ-UHFFFAOYSA-N	421.887	3.560	30	40	HHEB	
Cc1nc(N/N=C/c2cccc([N+](=O)[O-])c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]	16249496	QRNYYPGJXYVXPH-UDWIEESQSA-N	407.390	3.815	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)cc1	20061892	RNXBLMWTFIUYBB-UHFFFAOYSA-N	420.918	3.942	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccc(C)c4)nc3C#N)CC2)cc1	39404168	LJRXHFLNPLXYNF-UHFFFAOYSA-N	416.481	3.883	30	40	HHEB	
CC(=O)Nc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1	101501917	UUPDKDNNBYRBIG-NRFANRHFSA-N	412.453	3.641	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccco2)/C1=C(\O)c1ccc(Cl)cc1	102511566	ZUAIHJRFGMYVHX-GHNGSUTGSA-N	411.845	3.642	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2)cc1	102931026	DGJMVBWHZMPZCS-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)cc1	225952354	LZAIKLPFVRWUAV-JOCHJYFZSA-N	414.527	3.574	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@H]32)C1	253616892	AQDMZQPKLWZHOB-UTEFMXNLSA-N	400.515	3.596	30	40	HHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	409400640	AHLVGRKUKUKAGY-UHFFFAOYSA-N	416.393	3.568	30	40	HHEB	
COC(=O)c1ccc(/C=C/C(=O)c2ccc(OC)c(CSCC(=O)O)c2)cc1	5269561	QFKJYAVUBBJXDJ-WEVVVXLNSA-N	400.452	3.696	30	40	HHEB	
COC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1	6734881	HYPAAQNUGYXEBQ-QGMBQPNBSA-N	403.441	3.926	30	40	HHEB	
Cc1cc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)no1	8427360	ZSFOTLXTDMRQIR-UHFFFAOYSA-N	406.151	3.820	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1	8844470	GCHXIYDKABJWQQ-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2ccccc2[N+](=O)[O-])n(C2CCCC2)c1C	12262947	BTDLEEPTAKVYLL-UHFFFAOYSA-N	424.457	3.724	30	40	HHEB	
C[C@@H]([C@@H](O)c1ccccc1)N(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21	12872003	KFMMSMOZISSCAW-OGFAULCSSA-N	413.558	3.567	30	40	HHEB	biogenic
COc1ccc(CCc2n[nH]c(/N=C(\O)Cn3ccc4c(OC)cccc43)n2)cc1	95473015	FOATUZWQDLSEFX-UHFFFAOYSA-N	405.458	3.850	30	40	HHEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1	102962217	FMWALXUDTLMPJV-NKWDDMGQSA-N	415.490	3.823	30	40	HHEB	
N/N=C(/CCN1CCCC1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104295731	REFXANMNGYSZQM-XGDNCFSYSA-N	405.498	3.821	30	40	HHEB	
C/C(=N\NC(N)=S)[C@H](CN(C)C)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	104296189	NDZYRJXOFCMJRG-MKQXIXSSSA-N	424.570	3.519	30	40	HHEB	
C#CCOc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409107012	OFJFDJAORYMUTG-RGVLZGJSSA-N	419.235	3.609	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccccc2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409162823	IIWDZFRVVKZCSL-MIIQOVFOSA-N	421.522	3.783	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1OCC(N)=O	409225335	OKXGWUHZWPPGIR-UHFFFAOYSA-N	422.525	3.524	30	40	HHEB	
Cc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1cccc(Cl)c1	20745883	KGSKEQTYXQXGRD-UHFFFAOYSA-N	412.840	3.929	30	40	HHEB	
C#CCOc1ccc(CCNC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1	58004051	YNQQYINLKXQCHZ-UHFFFAOYSA-N	422.488	3.919	30	40	HHEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc([N+](=O)[O-])c1O	18196861	KFMJGHJYGBIGOI-IBGZPJMESA-N	410.382	3.602	30	40	HHEB	
C=CCOc1ccc(C(=O)NC[C@H](c2ccc(Cl)cc2)N2CCOCC2)cc1	19902200	AKHGTMQIJLSPCH-OAQYLSRUSA-N	400.906	3.708	30	40	HHEB	
Cc1cc(C)cc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)c1	409376076	TYJDQIABYBOUAT-XDHOZWIPSA-N	414.490	3.613	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cccc(C(F)(F)F)c2)nn(-c2ccccc2)c1N	32827928	WRHLATFTQXGGST-UHFFFAOYSA-N	413.403	3.708	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	1091388	ISEXWGDFCNCGGU-AYIBLLACSA-N	418.452	3.698	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC	1135091	JWJXLFHPQPNNPD-VYALMSHHSA-N	422.481	3.935	30	40	HHEB	
Cc1cccc(C)c1NC(=O)C[N+](C)(C)C[C@@H](O)COc1cccc2ccccc12	2017819	GZSASUMGAPLBNA-OAQYLSRUSA-O	407.534	3.911	30	40	HHEB	
C=CCOC(=O)COc1ccc2oc(=O)c(-c3ccc(OC)c(OC)c3)c(C)c2c1	4340619	FLSRIPMACJVZKC-UHFFFAOYSA-N	410.422	3.894	30	40	HHEB	biogenic
C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(S(C)(=O)=O)cc2)o1	9764081	UZCBYQXWSUPWNE-UHFFFAOYSA-N	415.496	3.671	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccccc2F)cc1	16737208	JMRPCTGAUHCJQH-FQEVSTJZSA-N	413.445	3.575	30	40	HHEB	
C=CCN(CC(=O)Nc1ccc(C)cc1C)S(=O)(=O)c1ccc(OCC)cc1	32957891	VBRVKPKEDUYANS-UHFFFAOYSA-N	402.516	3.518	30	40	HHEB	
CCN(C/C(O)=N/S(=O)(=O)c1ccc(C(C)=O)cc1)Cc1ccc(Cl)cc1	84777447	JLIPORZYPUEQFU-UHFFFAOYSA-N	408.907	3.710	30	40	HHEB	
CCN(C/C(O)=N/S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1ccccc1	89960962	LPHBNADFZVXHPX-UHFFFAOYSA-N	411.405	3.749	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2F)s1	102932243	PIZXLPZULNXSKA-MRPLLJTBSA-N	401.444	3.673	30	40	HHEB	
COc1cccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)c1	409205213	ORQZZWXEDRXGBU-CLFYSBASSA-N	421.840	3.943	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1	868611	VNZSCGWLXNXNMI-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
Cc1cc(/C=C2/C(=O)NC(=S)N=C2O)c(C)n1-c1sc2c(c1C#N)CCCC2	2593420	GKAAQTOOHJLZDC-UHFFFAOYSA-N	410.524	3.661	30	40	HHEB	
Sc1nnc(-c2[nH]nc3c2CCC3)n1/N=C/c1cccc(OCc2ccccc2)c1	6786221	ADIZHKQKCFEVAA-YDZHTSKRSA-N	416.510	3.907	30	40	HHEB	
N#Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)cc1	7684034	ROYJHKQKJDHCSJ-UHFFFAOYSA-N	419.506	3.751	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(CC)cc3)ccc21	9166751	CXMHDYNYRDXYPZ-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OC)cc1	20171024	HRANIVDVFLVVDB-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
COc1cc(OC)c(/C=N/NCc2ccc(OC)c(OC)c2)cc1Br	20195988	VHDKCEKOFNGDIY-SRZZPIQSSA-N	409.280	3.607	30	40	HHEB	
O=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(Cc2ccc3c(c2)OCO3)CO1	20647805	HVXNDFJRNUCBMP-AFPJDJCSSA-N	414.417	3.779	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)cc1F	26459137	VMWSQIWTLANVEN-LJQANCHMSA-N	408.385	3.601	30	40	HHEB	
C[C@H](NC(=O)Nc1cccc(OCCCC#N)c1)c1ccccc1NS(C)(=O)=O	69380769	ITHKOSASHHXCNL-HNNXBMFYSA-N	416.503	3.623	30	40	HHEB	
CCCCCCCc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1	97944403	WIQGYUOTPBRZOL-UHFFFAOYSA-N	402.560	3.819	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225089935	HYKUSGZLRPJHAK-UHFFFAOYSA-N	424.862	3.725	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	257344537	ZXSLJQJAVMZPGG-GBXCKJPGSA-N	415.537	3.873	30	40	HHEB	
C#CCSc1nnc(CSc2nc(O)c3ccccc3n2)n1-c1ccccc1	2710647	IITWKNADKAZPRO-UHFFFAOYSA-N	405.508	3.934	30	40	HHEB	
Cc1nnc(SCC(=O)N(C)Cc2ccccc2)n1/N=C/c1ccc(Cl)cc1	3305192	XUGQYBYYHHIWJW-WSDLNYQXSA-N	413.934	3.873	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)s1	9223656	TXTRBDRJILHYQO-UHFFFAOYSA-N	421.507	3.768	30	40	HHEB	
C#Cc1cccc(NS(=O)(=O)c2cc(Br)ccc2Br)c1	12541934	HPQZSCSAGRWIBJ-UHFFFAOYSA-N	415.106	3.994	30	40	HHEB	
C=CCOc1cc(Br)c(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC	13915603	GPHGCNCXFPMZIU-UHFFFAOYSA-N	411.248	3.632	30	40	HHEB	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(I)ccc1O	16451067	OCXCUAPUXSBUNX-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
CCOC(=O)N1CCN(c2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)CC1	19820568	MEVVAZSBIVXKPR-UHFFFAOYSA-N	417.922	3.669	30	40	HHEB	
CC(C)(C)c1cc(N2CCN(CC#N)CC2)n2ncc(-c3ccccc3Cl)c2n1	20548315	QCOXHRFZDVPSSX-UHFFFAOYSA-N	408.937	3.993	30	40	HHEB	
Cc1noc(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3cccc(Cl)c3)cc2)n1	22989430	FUQJYMYZCARYRE-UHFFFAOYSA-N	424.844	3.802	30	40	HHEB	
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)c1ccc(F)c(Cl)c1	44027430	MSGRXXOLRYVACZ-OGOUPESXSA-N	417.289	3.893	30	40	HHEB	
O=S(=O)(Cc1ccc(Cl)nc1)/N=C(\O)[C@@H]1CCCCN1Cc1ccccc1	95461511	PQGXSFDRGUKVLU-KRWDZBQOSA-N	407.923	3.576	30	40	HHEB	
N=C(N/N=C/c1ccco1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O	102104312	MIHTUHFTLRMGTO-GNZXAGPDSA-N	411.270	3.510	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218340139	HZCSLSGKYHOHNB-WSTZPKSXSA-N	403.887	3.661	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(C)n(C)c2C)C1=O	409051935	DSYKBXZCODCFQM-ATVHPVEESA-N	410.495	3.503	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409255591	ZAFIYMWPYYZIRM-WOJGMQOQSA-N	410.857	3.762	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(F)cc1	409365492	XLUMMUXZGOLASX-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
C=CCn1c(SCC(=O)NCC2CCCCC2)nc2sc(CC)cc2c1=O	3254100	BZTLMFIJAWVXTR-UHFFFAOYSA-N	405.589	3.995	30	40	HHEB	
C=CCc1ccc(OCC(=O)N[C@H](CC(=O)O)c2ccc(Cl)cc2)c(OC)c1	3407969	BMGAVDIACUBBIR-QGZVFWFLSA-N	403.862	3.788	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1	5448596	IXAAYIFEIVNVJS-NRFANRHFSA-N	414.417	3.589	30	40	HHEB	
Cc1ccc(Cl)cc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	10333413	CJLQNNUJMIULHA-UHFFFAOYSA-N	419.934	3.899	30	40	HHEB	
N#Cc1ncn(CC(=O)N(Cc2ccc(Cl)cc2)C23CC4CC(CC(C4)C2)C3)n1	14143845	NOFOLSOWOODGHZ-UHFFFAOYSA-N	409.921	3.801	30	40	HHEB	
COc1ccccc1/C=C1/SC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	17222441	WWERVYUIRXOTIA-RELNMVSWSA-N	423.471	3.582	30	40	HHEB	
CN1CCc2c(C#N)c(SCc3ccc(Cl)cc3)nc(N3CCOCC3)c2C1	20649746	NJXWZGSKHHGILR-UHFFFAOYSA-N	414.962	3.723	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639260	FGSGOUMYOLILJP-VTNSMKTPSA-N	421.371	3.641	30	40	HHEB	
O=C(/C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F	95708010	KOFHHTAACWXRFQ-OWOJBTEDSA-N	416.114	3.615	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2cccc(OC)c21	100910251	APIPZIWFYOESKN-ZZEZOPTASA-N	401.831	3.647	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1	104102047	IUEDMWYPXYYCJD-UYTDBDHRSA-N	402.244	3.509	30	40	HHEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)c1	223902178	IBANILOOEPXALD-UHFFFAOYSA-N	409.891	3.512	30	40	HHEB	
O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@H]1CCCO1	250523031	DMCMPFBORDYPBA-GYCJOSAFSA-N	421.497	3.555	30	40	HHEB	
CCOC(=O)COc1ccc(Br)cc1/C=N\Nc1ccc([N+](=O)[O-])cc1	408909587	HFWVYCRHLWCNAQ-GRSHGNNSSA-N	422.235	3.745	30	40	HHEB	
CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(N2CCOCC2)cc1	408928798	JYQLOJZARHDJSA-GKVQKNEHSA-N	424.482	3.665	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O	4943158	LUBHWVWMVXKBKG-LJQANCHMSA-N	416.525	3.980	30	40	HHEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	9530686	RJXQANBYLUMMLH-WSVATBPTSA-N	416.813	3.765	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O	9763865	DVOXVOCLAGYZOC-GOSISDBHSA-N	422.462	3.949	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCC2=O)nnc1-c1ccc(Cl)cc1Cl	9825852	RKCIEEAWIJWLHW-UHFFFAOYSA-N	411.314	3.679	30	40	HHEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)c1	12418469	XNSHXGYUICQXJA-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
CC(C)N1CC=C2[C@H](C1)[C@@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	17610967	UUBHLAIHZMVPPW-FUHWJXTLSA-N	422.330	3.521	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@H](OCc2ccccc2)C1(C)C	95467943	DNSODRVMZGBCIF-LEWJYISDSA-N	408.498	3.723	30	40	HHEB	
C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1c(OC)cccc12	104787091	OOADWFZDCKAFRU-MSYCTHLASA-N	424.522	3.893	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(CC)cc2)S(C)(=O)=O)cc1	222645558	YDOUMTYZBSTCIT-UHFFFAOYSA-N	416.543	3.999	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1	226693896	SMXYZILQXMJANA-WSCBDSBLSA-N	416.477	3.805	30	40	HHEB	
Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O	409345520	LWYSFEWFWXOQBL-PDGQHHTCSA-N	407.451	3.572	30	40	HHEB	
COC1(OC)OC(c2ccccc2)=C(c2ccccc2)C(C#N)(C#N)C1(OC)OC	1585181	OCFJZRLJNJZYQN-UHFFFAOYSA-N	406.438	3.554	30	40	HHEB	
COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCCCO4)cc1O	101140827	BLXRMDNGYIGKQJ-UHFFFAOYSA-N	415.449	3.605	30	40	HHEB	
CC(=O)/C(=C/Nc1cccc2c1C(=O)c1ccccc1C2=O)C(=O)Nc1ccccc1	101400298	LXLNYTLDZPMROU-ZHZULCJRSA-N	410.429	3.986	30	40	HHEB	
COC(=O)c1cc(/N=C/c2cc(Br)ccc2O)ccc1N1CCOCC1	102414116	YTDSKSJLLDOXDD-CIAFOILYSA-N	419.275	3.529	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)c(C)n1C1CC1	33045795	ZHNHYZOTBVIRPR-ZGRCRBMVSA-N	416.428	3.842	30	40	HHEB	
N#C[C@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1	69814600	JMZGLZDTOFPSLS-OAHLLOKOSA-N	401.455	3.531	30	40	HHEB	
Cc1ccc(-c2nc(S[C@H](C)C(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1	5238318	AOGKZYAWQRAIPD-CYBMUJFWSA-N	408.458	3.875	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O	409125791	ABZKSEKRJPCMFS-LDADJPATSA-N	423.425	3.651	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(F)c2)cc1OC	18200862	NAIACXBLRNPUQF-OYHNWAKOSA-N	420.444	3.850	30	40	HHEB	
COc1cc(/C=N\Nc2cccc(C)c2)cc(I)c1OC(C)=O	36622896	VTOARZWZLCQNFE-GRSHGNNSSA-N	424.238	3.980	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OCC	33149431	NJENYOLMWBMKGT-NTCAYCPXSA-N	424.453	3.908	30	40	HHEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cccs3)C2)c1	5413555	OLADIBBHORLDGM-FUHWJXTLSA-N	401.491	3.708	30	40	HHEB	biogenic,in-vitro
Cc1cc(/C=C2\NC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1	15226969	KCPQFBHSESWEOZ-UUYOSTAYSA-N	412.449	3.725	30	40	HHEB	
Cc1nc(C)n(C[C@H](C)C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1	19285911	NRAMHXHIEXOGTB-SFHVURJKSA-N	415.541	3.950	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(OC)cc1	5408360	HAJSCWWFQYTTSQ-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1	5267750	MFIBFXQBWYXXGR-YUMLTWSLSA-N	412.964	3.522	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1	6621941	HXWQOJXSSGTXIK-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
C=CCNc1nc(C(=O)OCc2nnc(-c3ccc(Br)cc3)o2)cs1	13096512	WUZAHSZGXPFLRK-UHFFFAOYSA-N	421.276	3.911	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccc(C)cc3C(C)=C[C@H]21	13683588	YJULUHDKCLEFCY-ODAXIHTASA-N	412.489	3.639	30	40	HHEB	
CC(=O)Nc1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	16890488	PCQUYRZCJFLRFW-SFHVURJKSA-N	402.450	3.834	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@H]2c1ccc([N+](=O)[O-])o1	18195859	GKQRZYQEMSECPQ-SFHVURJKSA-N	420.425	3.867	30	40	HHEB	
CN(CCC#N)C(=O)CN1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1	36811555	POFYSBSMRZBEGM-UHFFFAOYSA-N	416.978	3.558	30	40	HHEB	
O=C(O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1Cl	59679220	BGDPQYRDEJRKAF-DJKKODMXSA-N	413.655	3.981	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	2379342	FUXFCISUBSEUSS-AZRQGOPLSA-N	416.485	3.586	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2CCOC)c1C	2618030	DEEYIEHQGNZYDT-UHFFFAOYSA-N	411.527	3.622	30	40	HHEB	
Nc1ccc(S(=O)(=O)c2ccc(/N=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1	6269181	GJXTZPGTHGPCLB-UHFFFAOYSA-N	411.870	3.828	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc21	8959526	ILQOLRBZPTUGFB-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2ccccc21	20719294	LRGXJRPTNVXBND-QHCPKHFHSA-N	400.438	3.691	30	40	HHEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2F)cc(Cl)c1OC	58406622	MLRYTNFAYOHKAH-UHFFFAOYSA-N	408.234	3.843	30	40	HHEB	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2cccc(O)c2O)C(=O)C1	100003722	LFMUVCJTXFHQRO-SFHVURJKSA-N	400.471	3.957	30	40	HHEB	
O=C(NCc1ccco1)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	104817239	OCZDFYXDKBOOBF-SSDOTTSWSA-N	409.151	3.931	30	40	HHEB	
C=CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)cc1	225730171	BWOVNESSQDKFKG-UHFFFAOYSA-N	404.513	3.839	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCC2)nc2scc(-c3ccc(C)o3)c2c1=O	719616	MUUAPTBLKKVOPM-UHFFFAOYSA-N	415.540	3.927	30	40	HHEB	
CCOc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O	813576	FENGQNVVDWLKOH-QFIPXVFZSA-N	420.465	3.799	30	40	HHEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccncc2)c2nc3ccccc3nc12	2245856	XEQMEILRSPJQOZ-JFLMPSFJSA-N	415.501	3.754	30	40	HHEB	
C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)C(C)C	5408115	GRUKXBLFPYQRAY-YCYNJWQJSA-N	400.426	3.654	30	40	HHEB	
C=CCn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccc(OC)c(OC)c1	6678047	IDDJPJHDGBALTQ-UHFFFAOYSA-N	416.547	3.689	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccccc3)c2C#N)C1	10218306	GXRSMFQVDBQSQQ-CQSZACIVSA-N	402.541	3.937	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccccc1C(=O)N1CCCCCC1	12412950	VHTMGHNBFJMJOI-DAFNUICNSA-N	403.486	3.893	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(F)cc4)nc3C#N)CC2)cc1	12418306	YWMOJRLIBUDQEB-UHFFFAOYSA-N	420.444	3.713	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1	20375140	LETWJWVCPVBTPB-MWTRTKDXSA-N	406.482	3.880	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634302	APJIVGXKTXMEBR-RSQNVRKYSA-N	421.371	3.641	30	40	HHEB	
O=c1oc2ccccc2n1C/C(O)=N/c1nc(SCc2ccc(Cl)cc2)n[nH]1	32988008	DAYSKVJXOLWVRT-UHFFFAOYSA-N	415.862	3.947	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1	101315719	SMBZXELZRDVSAT-DRAMBROLSA-N	408.454	3.632	30	40	HHEB	
COC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213614	OAHMHSUIDGBJIW-OKZBNKHCSA-N	406.301	3.545	30	40	HHEB	
CCOC(=O)c1cccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c1	408854867	KFLNVBDKRYTZCC-NDENLUEZSA-N	407.264	3.806	30	40	HHEB	
CCCCCCCCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	408863185	LPKYHTXXHLXBHU-SFHVURJKSA-N	400.972	3.970	30	40	HHEB	
COc1cc(/C=N/c2ccc(I)cc2)c([N+](=O)[O-])cc1OC	1227763	NRPCTXWVOQRPNU-RQZCQDPDSA-N	412.183	3.967	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)o1	3412504	ZONTWBQIVNBHJI-INIZCTEOSA-N	409.309	3.646	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@@H]2C)n(C[C@@H]2CCCO2)c1C	8325485	BAACHMRUPFCKMX-IRXDYDNUSA-N	412.559	3.775	30	40	HHEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	9240766	FAKYUZCNAHAFCN-CSYCWZJQSA-N	421.371	3.641	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCc2cc(C#N)ccc2F)c1	11149457	JIBRLOYGIPFVOC-UHFFFAOYSA-N	424.881	3.738	30	40	HHEB	
COc1ccc2cc(C(=O)OCC(=O)Nc3ccc(C#N)c(Cl)c3)c(C)nc2c1	14703046	RIRTXYKZZDFCQY-UHFFFAOYSA-N	409.829	3.872	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OC	16161642	YBCXBQHCYBZKLC-CPNJWEJPSA-N	420.465	3.661	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634308	UHKLJCLGHGZXQW-MMTAYPJXSA-N	421.371	3.785	30	40	HHEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1	102860528	RXFNNDSPOPYTLD-JBCNATCCSA-N	402.450	3.968	30	40	HHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(F)cc3)c(=O)c2C#N)cc1	409198251	AWIDBRUERLSLEC-XGICHPGQSA-N	405.385	3.511	30	40	HHEB	
CC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c(C#N)c1C	409276046	XTTLUTPMZKITQO-UHFFFAOYSA-N	400.529	3.839	30	40	HHEB	
C=C(Cc1ccc(OC)cc1)CC(Cc1ccc(OC)cc1)(C(=O)OC)C(=O)OC	704351	FCFBTKYPBJYHJJ-UHFFFAOYSA-N	412.482	3.768	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1009987	MQKWBCOKEWSBDS-NRFANRHFSA-N	418.453	3.905	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnnn2-c2ccccc2)sc2c1CCCCC2	1895999	HLUJTZNLBANRGN-UHFFFAOYSA-N	410.528	3.595	30	40	HHEB	
COc1cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OC(F)F	5400019	FVZYZWJVTAQQIP-BHGWPJFGSA-N	408.445	3.732	30	40	HHEB	
COc1cc(/C=N/OCC(=O)N[C@H]2CCCc3ccccc32)cc(Cl)c1OC	5470428	GDNMWMOGQULVFJ-KCDOPAPYSA-N	402.878	3.902	30	40	HHEB	
CC(C)CCOc1ccc(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)cc1	6375448	QIHNYMODTXOQHQ-UHFFFAOYSA-N	411.414	3.687	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1	12467237	OGRLJLSYBVESHM-VTOVKPRRSA-N	408.454	3.632	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(CC)cc1Br	13683836	YZXSZMISYICAGA-UHFFFAOYSA-N	417.303	3.945	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1	17886650	GDYUIZLTOYPPHD-FQEVSTJZSA-N	413.445	3.838	30	40	HHEB	
Cc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	32506640	VQXKLHDAYYRDFE-HFJCDAHVSA-N	406.573	3.567	30	40	HHEB	
COc1ccc(/C=N\Nc2ccccc2C(=O)O)cc1Cn1nnc2ccccc21	36184061	NMDGOHQJDPSSEX-QRVIBDJDSA-N	401.426	3.632	30	40	HHEB	
CCOC(=O)c1ccc(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1	36470867	AKZKTVITRNFOHY-GIJQJNRQSA-N	408.208	3.686	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)c1	100181870	GTEDFCAJNSRIDG-CRTAETJPSA-N	418.449	3.654	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1	225119004	WRUNPLYXBXTYDN-UHFFFAOYSA-N	400.815	3.777	30	40	HHEB	
CCOc1cccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)c1	409067227	PSTWGSVLOLIZEA-UHFFFAOYSA-N	409.482	3.973	30	40	HHEB	
CC(=O)n1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21	409303305	GUJSZYIYLOEFMY-UHFFFAOYSA-N	423.270	3.964	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2I)n1	1430831	KFKJCBAHWLMNME-UHFFFAOYSA-N	423.279	3.906	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2	1439844	PTSGEBKUSHICCU-DKIOLRDMSA-N	406.438	3.646	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1cnccn1	2376299	FHVISDXJLNHFRN-UHFFFAOYSA-N	421.313	3.959	30	40	HHEB	
C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(OCCC)cc4)nn3c2=O)cc1	6431427	UYYNMZCKWJEDAM-HMMYKYKNSA-N	419.506	3.719	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)CCc3ccccc3)cc21	9171317	VWGMMDYFOPWMSY-UHFFFAOYSA-N	414.527	3.609	30	40	HHEB	
CCCNC(=O)c1ccc2c(=O)n(-c3cc(C)cc(C)c3)c(SCC#N)nc2c1	17286216	WFZCCSCCPSFBFI-UHFFFAOYSA-N	406.511	3.758	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	18010006	BZGVEQBFFIMWEE-LJQANCHMSA-N	404.378	3.966	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1	18170123	RRRNQZZIVPWYJI-OAQYLSRUSA-N	416.433	3.882	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	19938568	KBZJXSSOQPMDMO-FQEVSTJZSA-N	414.452	3.885	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccc(F)cc1)OCO3	35310791	IRPZDZMMOXFHPZ-UHFFFAOYSA-N	407.405	3.598	30	40	HHEB	
N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1cccc(C(F)(F)F)c1	35366035	DONLKWKOBICIEE-OTWHNJEPSA-N	408.383	3.718	30	40	HHEB	
C#CCOc1ccc(CN2C[C@@H]3[C@@H](CCC[C@]3(O)c3ccc(C)cn3)C2)cc1OC	247953723	ZFJGSNFRBQEIEP-BPYKYCOYSA-N	406.526	3.530	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1	408863265	MKPOCXITAJNXQZ-BOPFTXTBSA-N	400.431	3.659	30	40	HHEB	
C=CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	408882909	PKSVCXPHEGNXKP-KAMYIIQDSA-N	400.793	3.710	30	40	HHEB	
C#CCOc1ccc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1Br	3667657	ZRYWOOHNGBMVKW-VBKFSLOCSA-N	419.344	3.851	30	40	HHEB	
COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1	4180141	BYEACZORUMSSFF-HZHRSRAPSA-N	419.489	3.766	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)cc2OC)c1	4987339	CFVGJLDTGHQKGN-KXBFYZLASA-N	407.466	3.717	30	40	HHEB	
N#Cc1ccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	6085821	JFLXBWIHMPJQPD-UHFFFAOYSA-N	403.891	3.639	30	40	HHEB	
C=CCn1c(SCC(=O)N(CC)Cc2cccc(F)c2)nc2ccccc2c1=O	8511619	ORMKQNZGXGXFLM-UHFFFAOYSA-N	411.502	3.862	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)s1	8838221	UPDYHGSEBMZBBY-GOSISDBHSA-N	422.510	3.625	30	40	HHEB	
C=CCc1ccc(OCC(=O)N2CCC(C(=O)c3ccc(OC)cc3)CC2)c(OC)c1	9984291	SIFDWQIXSMGHNZ-UHFFFAOYSA-N	423.509	3.933	30	40	HHEB	
C#CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CC(C)C	10141631	JBBOHAOZQKNNKU-UHFFFAOYSA-N	417.581	3.684	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	13407485	GXFPRJVMWOCVFA-LDADJPATSA-N	407.180	3.646	30	40	HHEB	
COc1ccc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccc(F)cc2)cc1OC	13541072	AIDVUWQBONXYTG-UHFFFAOYSA-N	404.401	3.717	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(Br)cc1	15609414	OEFYRNWNDPYEBE-ZDUSSCGKSA-N	403.276	3.771	30	40	HHEB	
CCc1nc(SCC(=O)Nc2ccccc2C(=O)OC)c(C#N)c2c1CCCC2	16161194	UMCNINXNYKVLOX-UHFFFAOYSA-N	409.511	3.912	30	40	HHEB	
COc1cc(C(=O)OCCOc2ccc(C#N)cc2)cc(OC)c1Br	18665441	UDGHFXFHQQCWLM-UHFFFAOYSA-N	406.232	3.574	30	40	HHEB	
COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(N3CCCCC3)nc(N)c21	20673767	HZIHEEUIBWHFQD-GOSISDBHSA-N	405.502	3.622	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1	28605429	KAJDUDQVSRLDSF-XTXLJPNXSA-N	409.825	3.821	30	40	HHEB	
C#CCOc1ccccc1CN(C)C(=O)NCc1cc(F)ccc1-n1ccnc1C	72271326	PYQCBJQDHIFCHH-UHFFFAOYSA-N	406.461	3.673	30	40	HHEB	
CCc1cc(N(C)C2CCN(C[C@H]3CCOC3)CC2)n2c(nc3ccccc32)c1C#N	72301766	DLWKJNROSNCABD-GOSISDBHSA-N	417.557	3.859	30	40	HHEB	
N#Cc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1/N=C/C=C/c1ccccc1	100406791	QEMKCMBPLQHLLE-GFJVOUKTSA-N	409.371	3.951	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1	408895792	OFGKUAVPZHAUCV-HYARGMPZSA-N	422.422	3.571	30	40	HHEB	
Cc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1C	409375440	KTYSCRLLSHGOMH-XDHOZWIPSA-N	414.490	3.613	30	40	HHEB	
O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)cc(Br)c1O	2164475	HQGQFDIUHQQQJD-CNHKJKLMSA-N	424.048	3.547	30	40	HHEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O	4251470	SFNLZARJICJAFI-QGZVFWFLSA-N	421.545	3.603	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(C)cc4)nc3c2[C@H]1c1ccco1	5350861	YNJHYRCFSBZVHK-FQEVSTJZSA-N	416.437	3.992	30	40	HHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	6784131	TVISKPKKYLKPAZ-LPHOPBHVSA-N	413.495	3.904	30	40	HHEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@@H](C)C2	7712991	LWJVBTAUKRGTNX-KXKDPZRNSA-N	409.482	3.772	30	40	HHEB	
CC(C)C(=O)/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21	13305424	AYGQEFSLQCXSDU-CAPFRKAQSA-N	405.239	3.676	30	40	HHEB	
CCOC(=O)CC/C(=N\Nc1cc(Cl)c(Cl)cc1[N+](=O)[O-])C(=O)OCC	16682784	ZUDVVJOIJSGLMZ-WOJGMQOQSA-N	406.222	3.576	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635376	LUCZYDVMLBBAGU-YUZSZTEXSA-N	421.371	3.641	30	40	HHEB	
CN(C)/C=C(\c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	49952287	YDPYUZDTWPZNMF-MHWRWJLKSA-N	415.824	3.959	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)Cc2ccc(O)cc2)n(Cc2ccco2)c1C	79099666	BKTAOBDNXHAXOL-MRXNPFEDSA-N	420.513	3.825	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	102729158	ZEOCEWCWBYHKAH-SELCWUDQSA-N	423.356	3.657	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)s1	102740410	RVPWMNXABHBNCQ-IBOXJLQUSA-N	411.508	3.838	30	40	HHEB	
C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC	408933069	HFLFIXYMAAZVDU-PDGQHHTCSA-N	410.857	3.844	30	40	HHEB	
CCN1C(=O)[C@H](Cc2ccc(OC)cc2OC)S/C1=N/c1ccc(OC)cc1	409149960	WNJRGEJQIQFTSE-XJUMHSELSA-N	400.500	3.907	30	40	HHEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(F)c1	409403246	HHAACNVBYYXBCZ-SNHGZMDHSA-N	420.440	3.554	30	40	HHEB	
COc1cc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)cc(OC)c1	1354733	YLEBGMCOWLKIPP-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C#N)CCN(C(C)=O)C2	4275231	UOCUMCHXCZGENY-UHFFFAOYSA-N	405.479	3.938	30	40	HHEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)c1	13423925	QGPVBOLNRLRVIC-GLEDVZQVSA-N	413.499	3.684	30	40	HHEB	
N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1cccc(Br)c1	14163250	MLYLVYXHNZGNRZ-HUUCEWRRSA-N	409.243	3.564	30	40	HHEB	
C=CCNC(=O)[C@H](C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccc(OC)cc1	16865089	MMQNXZYOGBGSCF-HNNXBMFYSA-N	424.526	3.734	30	40	HHEB	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@H]1CCS(=O)(=O)C1	21999059	AULAJYADTSJHFW-LBPRGKRZSA-N	418.371	3.965	30	40	HHEB	
Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@@H](C#N)c2ccc(F)cc2)CC1	28978056	XYCGAHRKOKYSGW-QFIPXVFZSA-N	406.436	3.844	30	40	HHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	33511351	RUWQUELBNHEGCV-HXUWFJFHSA-N	412.486	3.598	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccccc1OC	102877169	HPEUESJMOIDJHL-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
COCc1cc(C)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C#N	409180694	YSUYFJDIBVEWLV-UHFFFAOYSA-N	412.540	3.951	30	40	HHEB	
COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)SC1=S	409217853	XPHTYJQGUYNJJO-ZDLGFXPLSA-N	424.503	3.511	30	40	HHEB	
COC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	101379704	LLULJQBNXBPTLA-RSTPCFTMSA-N	407.495	3.905	30	40	HHEB	
C=CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)cc1OC	8345501	SCGXNXRBAMYLNU-UHFFFAOYSA-N	408.454	3.672	30	40	HHEB	
C=CCN1C(=S)N[C@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C	10354473	AWQQKFLHQHWNOX-QGZVFWFLSA-N	404.442	3.591	30	40	HHEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1	102860529	RXFNNDSPOPYTLD-MRJHHRETSA-N	402.450	3.968	30	40	HHEB	
Clc1ccccc1/C=N/OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1	2366028	VKDRSSFTIQOISE-KIBLKLHPSA-N	417.860	3.726	30	40	HHEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Br	9311663	FQSCZCWPCOQINQ-VXLYETTFSA-N	422.235	3.745	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O	408803607	RCBDPRPOVQBWBG-XDHOZWIPSA-N	406.438	3.543	30	40	HHEB	
Cc1ccccc1NC(=O)COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1	409009574	GHTUBLLMNXOTKW-AFUMVMLFSA-N	413.433	3.643	30	40	HHEB	
N#Cc1c(F)cccc1NCCNC(=O)c1cc(-c2ccco2)nn1-c1ccccc1	48277122	ZOZKQAULEDRBKL-UHFFFAOYSA-N	415.428	3.985	30	40	HHEB	
COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1OC	4031484	HUKWRBBUTLEXAL-BUVRLJJBSA-N	400.438	3.849	30	40	HHEB	
Cc1ccc(-c2nc(SCC(=O)N3CCCc4ccccc43)[nH]c(=O)c2C#N)cc1	5238286	FVBDBVUODBPOGG-UHFFFAOYSA-N	416.506	3.689	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(OC)cc1	6785173	XHUCOGYRQIIGIX-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
N#CC1(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)CCCCC1	9112103	VDEFKQPPSWFVNW-UHFFFAOYSA-N	417.844	3.836	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)c(OC)c1	408771612	HPJPMDPFRYHNTD-ZMOGYAJESA-N	421.453	3.611	30	40	HHEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=N/Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	409083523	BHUVIJPRDSZYCL-DNTJNYDQSA-N	414.296	3.985	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N(C)Cc2ccco2)cc1)S(=O)(=O)c1ccccc1	224521263	MLHJGKBUQIZIFH-UHFFFAOYSA-N	424.522	3.929	30	40	HHEB	
COc1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2ccc(C)cc2)cc1OC	5403745	REMDNKLVUBJKFS-XYOKQWHBSA-N	408.454	3.516	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1	104185675	TVVGXGACCBNJOX-YDJIHCHBSA-N	405.429	3.534	30	40	HHEB	
CC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1	1355097	SNBGKNXRWLLVHN-UHFFFAOYSA-N	419.462	3.811	30	40	HHEB	
Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc12	4849053	LXQYZCXZZJFWBO-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	19848748	MTTWXBNKOZKVOX-FQEVSTJZSA-N	411.429	3.831	30	40	HHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C/N(C)C)C(=O)N2C2CCCCC2)cc1	33939204	QUSRBZNHNMDOLH-SXFBWKAHSA-N	421.588	3.605	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2CCCO2)C1	72390539	VPMNAKCDEPEXMU-YKSBVNFPSA-N	424.566	3.658	30	40	HHEB	
CN(C)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1	100826492	YTVLQVOUYKRXCS-UHFFFAOYSA-N	409.449	3.857	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(Cl)cc2)cc1	102804609	COPVHATUVKENNL-GHNGSUTGSA-N	421.840	3.765	30	40	HHEB	
COC(=O)c1ccc(COc2ccc(/C=N/n3c(SC)nnc3C(F)F)cc2)o1	2792406	FYQFTJOHUIZMNX-ZVBGSRNCSA-N	422.413	3.778	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2	12347992	UOLJUYYIOSSXKD-GOSISDBHSA-N	402.410	3.638	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2ccc(OC)c(I)c2)C1=O	982514	YQCDERJGVNTLEL-XYOKQWHBSA-N	401.225	3.522	30	40	HHEB	
C=CCNC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	104264789	UCNLHYNVNGKYBV-RXMQYKEDSA-N	419.181	3.862	30	40	HHEB	
CC[C@H](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-]	409410109	YXXGBUHVYBMXQR-UKTVDESPSA-N	417.849	3.567	30	40	HHEB	
CC(C)/N=C1\S/C(=C\c2cc([N+](=O)[O-])ccc2N2CCOCC2)C(=O)N1C(C)C	409216753	OFPNLSYIFIZLHN-RTPYTOBHSA-N	418.519	3.521	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1OC	4502294	FTSWNAADKVSIQY-QKKBWIMNSA-N	406.442	3.612	30	40	HHEB	
O=S(=O)(c1ccc(N/N=C/c2c(O)ccc3ccccc23)nc1)N1CCCCC1	6786380	ADIIWNUSBUGECM-HZHRSRAPSA-N	410.499	3.561	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2cccc(Cl)c2Cl)c2ccccc21	18201216	VDBJXHSLPXISEK-GFCCVEGCSA-N	412.232	3.535	30	40	HHEB	
COCCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C1=N\c1ccccc1	408940697	VHRGSTHRHBOPFG-PQDITWEDSA-N	413.455	3.941	30	40	HHEB	
C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccc(C)c1O)C2	585106992	NHPFYTMLVXWSHF-XMMPIXPASA-N	400.482	3.634	30	40	HHEB	
O[C@]1(C#Cc2ccccc2)c2ccccc2[C@](O)(C#Cc2ccccc2)c2ccncc21	13207851	CFCGMAASYOBEGI-FQLXRVMXSA-N	413.476	3.970	30	40	HHEB	
COc1cccc(/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)c1O	2453062	FFQFCLHZCZXLGP-ZVHZXABRSA-N	401.422	3.572	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1c[nH]c2ccccc12	5163383	CNCKFVYCOFTIIW-FYJGNVAPSA-N	415.475	3.553	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1	6498886	VVSJGWKRJNXKKF-NRFANRHFSA-N	424.497	3.731	30	40	HHEB	
O=C(Nc1cccnc1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	8016251	BGCCANRTBPOCNA-UHFFFAOYSA-N	402.163	3.919	30	40	HHEB	
C=CCSc1ccccc1C(=O)NCc1nc(-c2ccc(OC)c(OC)c2)no1	12654699	VVUKEHKOQUDVKM-UHFFFAOYSA-N	411.483	3.962	30	40	HHEB	
C[C@@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)o1	16233130	JUNJHQYKPLNKHM-QPGDCOPXSA-N	413.499	3.526	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635377	LUCZYDVMLBBAGU-MDJUJSTASA-N	421.371	3.641	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	100331860	DMCNGYMAAZCMEA-JBCNATCCSA-N	416.433	3.725	30	40	HHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(CC)CC)S[C@@H]2CS(=O)(=O)C[C@H]21	101317191	QCYYXWPYWMOOFZ-IPCNLGOESA-N	422.616	3.849	30	40	HHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102651042	UXPDKWNZCWKJFM-DPGTYXLWSA-N	413.857	3.646	30	40	HHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102804046	LAGCCVACXVXKMZ-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408801743	BIJLCCUDIKTHNV-LFIBNONCSA-N	415.232	3.672	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N3CCCC3)cc2C)C1=O	409078299	HIHTTXLZANSAJE-LGMDPLHJSA-N	414.527	3.553	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1F	4814795	HCSWEFDXWCAQFZ-UHFFFAOYSA-N	416.507	3.730	30	40	HHEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(C(C)(C)C)cc2)NCCc2c[nH]cn2)n1	4818560	YJBONTCCULTVFX-UHFFFAOYSA-N	419.533	3.555	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1ccccc1	11612623	YUWKYKNSWPIELO-KRWDZBQOSA-N	417.918	3.784	30	40	HHEB	
CCOc1ccccc1/C=C1\Oc2c(ccc(O)c2CN2CCN(CC)CC2)C1=O	23078080	XYIVRFWQJHMCNI-JCMHNJIXSA-N	408.498	3.545	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	34853447	CNGYIJUOEZJSSY-WNYOCNMUSA-N	411.498	3.561	30	40	HHEB	
Cc1ccc([C@@H](C)NC(=O)CO/N=C(\N)c2cccc(CN3CCCCC3)c2)cc1C	58005290	XYIZVDYLIZDBTK-HXUWFJFHSA-N	422.573	3.804	30	40	HHEB	
C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	65565676	NDRPQKNJXYAJCZ-WIEJPEFJSA-N	403.526	3.735	30	40	HHEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(F)cc1	102707436	MOEPEFOXWFKUFT-HVESIFNPSA-N	409.804	3.895	30	40	HHEB	
C=C(C)COc1cc(CNC[C@@H](c2cccs2)N2CCN(C)CC2)ccc1OC	518747423	GRYNBQBEXIDXOM-FQEVSTJZSA-N	415.603	3.790	30	40	HHEB	
CCn1cc([C@@H]2C(C(=O)c3ccc(C)s3)=C(C(F)(F)F)Nc3ncnn32)cn1	2732351	TXNIVZXGDPEKAM-CYBMUJFWSA-N	408.409	3.579	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1	4802827	XATFPUGWZQIHDC-DMZKTXOQSA-N	403.482	3.948	30	40	HHEB	
C/C(=N\OCC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc2c(c1)OCCO2	6052187	KXNNDPRGKOWQFV-WYMPLXKRSA-N	410.348	3.736	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc3ccccc3n2)sc2c1CCC2	6558274	BJOAVLZWMNKHPI-ZHACJKMWSA-N	403.463	3.852	30	40	HHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	6820441	DZLZNRHWMOXNJE-KGLIPLIRSA-N	413.495	3.778	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(Br)cc1	15609413	OEFYRNWNDPYEBE-CYBMUJFWSA-N	403.276	3.771	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl	33936337	PYVYLBXBQYPKKM-VOZBZGINSA-N	417.889	3.516	30	40	HHEB	
COCCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccccc1	408963022	LLIWLVGYGFVUBH-JEFZPDFESA-N	413.455	3.941	30	40	HHEB	
CCOc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1O	409131678	YQLGOVDOGNBCLX-YBEGLDIGSA-N	402.859	3.845	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccc(C)cc2c1=O	853904	OAQKPGQFEZQLPO-FQEVSTJZSA-N	407.466	3.878	30	40	HHEB	
COC[C@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C	2352710	HNWBKGYQCXGSMV-ZWKOTPCHSA-N	412.534	3.933	30	40	HHEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1cccs1	2356030	XXHCEYYQMUCZRR-FSJBWODESA-N	404.499	3.783	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	3190511	WHFLQDAWCUJGRF-AYIBLLACSA-N	423.468	3.835	30	40	HHEB	biogenic
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1	4802846	GCGIRBUNPBGBSD-JLCFBVMHSA-N	403.482	3.948	30	40	HHEB	
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N/OCc1ccc(C(F)(F)F)cc1	5668844	ZCXFSGQWTAFNFC-YPSWTLFGSA-N	416.399	3.923	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)c1ccccc1	6302756	BORQTMSEUAFNAT-UHFFFAOYSA-N	406.511	3.678	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@H](C)c1cccc(Cl)c1	12788027	OIGDFOIBCUOZNC-CMJOXMDJSA-N	423.900	3.682	30	40	HHEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)c1	12995512	ULFOTBUYHPLAQY-HNNXBMFYSA-N	423.416	3.962	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccncc1	19973779	HNECRDNDDKIJHX-NRFANRHFSA-N	407.514	3.700	30	40	HHEB	
CCOC(=O)[C@H](NC(=O)c1cccc(C#N)c1)c1c(C)nn(-c2ccc(F)cc2)c1C	40052589	GHWBBPISXVFFNJ-OAQYLSRUSA-N	420.444	3.534	30	40	HHEB	
CN1CC(C#N)(C#N)C2(c3ccccc3-c3ccccc32)[C@]12C(=O)Nc1ccccc12	85425690	QQCMBVBYUQQDQX-SANMLTNESA-N	402.457	3.780	30	40	HHEB	
C[C@@H]1CN(CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@@H]1C	95460661	MNLFKEKYVCMUAQ-BGYRXZFFSA-N	405.542	3.692	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccccc1	170233614	FYXXPAFNUNIXJZ-HXUWFJFHSA-N	424.453	3.988	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C[C@H]3C)C(=O)NC1=S	208327315	RBDHANDAHYLPQO-PWDRBQJJSA-N	411.571	3.920	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@H]12	217430426	DEJVPOYJWFGKEG-FWYPTFGPSA-N	422.569	3.582	30	40	HHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408984442	RBVIQQXTCTYDCF-RGEXLXHISA-N	420.465	3.879	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Br)cc1	1085006	OFTRQYKHKYYKHL-AWEZNQCLSA-N	406.276	3.549	30	40	HHEB	
C#CCOc1ccc(Br)cc1C[C@@H]1SC(=S)N(CC(C)C)C1=O	6326104	QQCLRRMHCXPRRV-HNNXBMFYSA-N	412.374	3.889	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)n1nc(C(F)(F)F)nc1N2	6923174	AEEFYHVONGIISJ-BDJLRTHQSA-N	401.348	3.701	30	40	HHEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1	20264938	SJHFEGIBWGXHIO-FQEVSTJZSA-N	412.486	3.597	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cn1	12364086	BBQUVTGKYCEXFT-ZVBGSRNCSA-N	410.346	3.540	30	40	HHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@H](C#N)[C@H](c2ccc(Cl)cc2)N3)cc1	102330966	FSKXIBGIJJMARP-WBVHZDCISA-N	421.844	3.665	30	40	HHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1cc([N+](=O)[O-])c2ccccc2c1O	4844479	ZFTFWEFFUAKHLN-YDZHTSKRSA-N	402.410	3.998	30	40	HHEB	
N#Cc1cccc(N2CCC[C@]3(CN(Cc4cccc(O)c4)CC(F)(F)C3)C2=O)c1	306135775	PAHOWTCAIVOBSF-QFIPXVFZSA-N	411.452	3.918	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639261	FGSGOUMYOLILJP-QTTXMIHLSA-N	421.371	3.641	30	40	HHEB	
Cc1cccc(N(CC(=O)Nc2cccc(C#N)c2)CC(=O)Nc2cccc(C#N)c2)c1	40050604	XXBGUQWHCQUTLX-UHFFFAOYSA-N	423.476	3.822	30	40	HHEB	
C=CCSc1nnc(NS(=O)(=O)Cc2ccc(Br)cc2)s1	224409732	JTMQVXSCIKNLFH-UHFFFAOYSA-N	406.352	3.521	30	40	HHEB	
Cc1ccc(CNc2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)cc1	12421154	JJZYDVZQLGIPMW-UHFFFAOYSA-N	422.510	3.918	30	40	HHEB	
CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OCC)cc2)c1C#N	20025943	LACSRWAGKGRVDZ-UHFFFAOYSA-N	410.499	3.908	30	40	HHEB	
Cc1cccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3)S2)c1	3237907	INNHQERXZBQDAL-BTZNOAQDSA-N	400.891	3.599	30	40	HHEB	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1	4996614	PJRWBKGHBHLUPY-XOMICKMZSA-N	403.891	3.939	30	40	HHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccco2)nc1C	8816750	BQVHSMWSHSCWBX-OAHLLOKOSA-N	424.434	3.614	30	40	HHEB	
N#Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)c1	23271290	KLZIXQHITSHONT-MRXNPFEDSA-N	409.511	3.660	30	40	HHEB	
C=CCn1c(SCc2nc(-c3cccc([N+](=O)[O-])c3)no2)nc2ccccc2c1=O	31841557	PWGPIUWSBYZLFW-UHFFFAOYSA-N	421.438	3.833	30	40	HHEB	
COC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	218225416	AKNYKZKIJMYCMC-GBESFXJTSA-N	420.328	3.854	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCc1nc2ccccc2s1	3332396	UXPBACVNYXAOGV-UHFFFAOYSA-N	415.496	3.664	30	40	HHEB	
C=CCNC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1	3645218	POEWHRUMGJZCRB-UHFFFAOYSA-N	413.421	3.574	30	40	HHEB	
CO/N=C/c1ccc(N2CCCN(C(=O)c3cccc(Cl)c3)CC2)c([N+](=O)[O-])c1	4049819	DMLZZDIIBORVEP-HYARGMPZSA-N	416.865	3.581	30	40	HHEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)C3CCCCC3)C2)c1	5413561	KBRBXKGANGOPMI-GHTZIAJQSA-N	401.510	3.913	30	40	HHEB	biogenic,in-vitro
C=CCOc1cccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)c1	10366864	CNKIRBQRPDFTAO-UHFFFAOYSA-N	416.543	3.954	30	40	HHEB	
CC(C)CC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	13510593	SDPOIEKEESDTII-UHFFFAOYSA-N	412.578	3.698	30	40	HHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)S2)cc1	33931545	VUDGWRMCRODBMU-MHWRWJLKSA-N	415.427	3.599	30	40	HHEB	
Cc1cccc(C)c1NC(=O)/C(=N\NC(N)=S)[C@H](C)C(=O)c1ccc(Cl)cc1	103842654	IYDVSJHFCIYTOY-JZOCYPIKSA-N	416.934	3.604	30	40	HHEB	
C[C@H](CCC[C@@H](C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1	104184953	LBNFNRQHFFCJDC-IAGOWNOFSA-N	412.529	3.745	30	40	HHEB	
COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)ccc1OCC#N	408971589	JPKHLBFUARTQRJ-PTNGSMBKSA-N	401.344	3.946	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cc(Cl)cc(Cl)c1	2197692	ZPOJBGCBODUNDK-LKKXKRCMSA-N	421.309	3.944	30	40	HHEB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	2626072	XTZLCPCDVYQGKR-ZDUSSCGKSA-N	424.555	3.760	30	40	HHEB	
Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1	3295887	UNKACZIFCNPMGZ-UHFFFAOYSA-N	424.555	3.822	30	40	HHEB	
N#C[C@@H](c1nc2ccccc2nc1N1CCCC1)S(=O)(=O)c1ccc(Cl)cc1	5150407	YXZJGJVKENDFID-SFHVURJKSA-N	412.902	3.922	30	40	HHEB	
Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)N1CCCCCC1	7881138	GPNQXWHBQRVIBR-UHFFFAOYSA-N	411.527	3.878	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1OCc1ccccc1	12348219	OTDSUTZSJDTDPJ-JOCHJYFZSA-N	402.454	3.888	30	40	HHEB	
O=C(O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br	409097626	NLFPBVORVWDBQQ-AERZKKPOSA-N	418.169	3.772	30	40	HHEB	
N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)N1CCOCC1	709583	ZEPLOJMYIWVFAZ-UHFFFAOYSA-N	413.446	3.651	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Br)cc1	1085005	OFTRQYKHKYYKHL-CQSZACIVSA-N	406.276	3.549	30	40	HHEB	
COc1ccc(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	1279997	FJNWTLFDBNUEMT-MUPIXQSSSA-N	410.490	3.779	30	40	HHEB	biogenic
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O	4541151	CXIAWRYTBKDZQJ-FQEVSTJZSA-N	405.406	3.772	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	5345151	XQDYPJUWTCTFOF-LJQANCHMSA-N	413.437	3.582	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccnc2)c1	5408619	FZTGHKGYXKNMOX-HXUWFJFHSA-N	404.422	3.852	30	40	HHEB	
CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)NC3(C#N)CCCCC3)cc2)cc1	5809257	LZQQKFZHFOZFGB-UHFFFAOYSA-N	420.465	3.778	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	6160876	GIHLDWYDEMQCEZ-HOGKFDNTSA-N	422.525	3.766	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)c1	20061473	SOWCLHTXOABKFF-UHFFFAOYSA-N	400.500	3.597	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@H]1c1ccc(C)cc1	20310641	FVDTXQOQDGXEBS-OAQYLSRUSA-N	408.498	3.621	30	40	HHEB	
O=C1/C(=C\NCc2ccc(F)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21	20558923	RJOWXPVFOQTCMK-PXLXIMEGSA-N	422.481	3.990	30	40	HHEB	
CC1(C)N=C(N)N=C(N)N1c1ccc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)c1	67350953	YNGOADNZIXJHRM-OAHLLOKOSA-N	401.301	3.834	30	40	HHEB	
O=S1OC[C@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100066758	RDYMFSUJUZBWLH-JSKVFSMCSA-N	406.929	3.690	30	40	HHEB	in-vitro
C=CCc1cc(CN2[C@H]3CC[C@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OCC	100765842	RPYMZDVJDSKHQL-PMACEKPBSA-N	411.546	3.571	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(C)cc1	102885272	NOKXQQWJXVDIHP-MRJHHRETSA-N	409.482	3.850	30	40	HHEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	224880921	IZBZKXVQSPBJDG-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225036004	GBEOTDANLDGVSG-UHFFFAOYSA-N	415.240	3.878	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccccc1Cl	408533256	JRXBVFWXGQFXKQ-GFCCVEGCSA-N	409.751	3.960	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2c1	1354408	QWJVMRYYNAVCBZ-UHFFFAOYSA-N	405.479	3.861	30	40	HHEB	
COc1ccc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1O	1657202	BHWIGKCYMHCEOW-CNHKJKLMSA-N	409.678	3.673	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1cccc(C(=O)O)c1	2255577	VLKOKUJLKHSSJT-KRWDZBQOSA-N	406.394	3.821	30	40	HHEB	
C=CCN1C(=S)N[C@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C	10354475	YKHDMSZELXOUCL-KRWDZBQOSA-N	404.442	3.591	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1cccnc1	17137691	WUNPHSSKFHUTLA-OAQYLSRUSA-N	424.497	3.650	30	40	HHEB	
C[C@@H](NC(=O)[C@@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1	48253430	YEKCXWYZXFFVNO-RDTXWAMCSA-N	415.415	3.803	30	40	HHEB	
N#Cc1ccccc1NC(=O)CCCC(=O)NCc1ccc(CN2CCCCC2)cc1	89809532	WHTSXLSXUZHDIO-UHFFFAOYSA-N	418.541	3.969	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102523337	JPXBJDFNPMAQJM-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2cccc3ncccc23)c1C#N	215676643	VIDAHNBTTAOUMP-UHFFFAOYSA-N	402.483	3.810	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc(Cl)c1	408531979	HRZBNIBXWKLHQA-AWEZNQCLSA-N	409.751	3.960	30	40	HHEB	
CCOc1cc(/C=N/Nc2nc(=O)[nH]nc2C)ccc1OCc1cccc(Cl)c1	4422742	TVTOWUBOLMCZGH-SSDVNMTOSA-N	413.865	3.550	30	40	HHEB	
CN(CC(=O)Nc1ccc(C#N)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1	6851886	RZVVEYCMTHOLBF-UHFFFAOYSA-N	413.886	3.624	30	40	HHEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1	14626620	FMTYAJVROJCCLG-OKILXGFUSA-N	403.529	3.539	30	40	HHEB	
O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C1\C(=O)Nc2ccc(F)cc21	15015651	XEKOXHRHCGZRJV-YPKPFQOOSA-N	418.247	3.802	30	40	HHEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	18028997	PGVAYZOITNHWPL-FGTMMUONSA-N	409.534	3.547	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	19348007	CHFXGVQIMBWUMV-KRWDZBQOSA-N	403.793	3.532	30	40	HHEB	
Cn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1C(F)(F)F	32899615	VBJBUCGVTMCQPP-LLVKDONJSA-N	423.445	3.926	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2ccccc2)c2ccc(F)cc2)cc1	40132989	LGSVQGILOWDSEY-QHCPKHFHSA-N	422.481	3.518	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12	61999333	NMKXSEUZYRAJBJ-IUSCBXDMSA-N	419.569	3.994	30	40	HHEB	biogenic
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(F)c2)c1	102929133	KSTKHVXDRDOYOJ-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c(C)c1	408750902	TWVWQXJQIMOFCL-KSEXSDGBSA-N	407.430	3.938	30	40	HHEB	
CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	3338308	QQHWPZFVNNSFAI-UHFFFAOYSA-N	407.470	3.523	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)/C=C/c2cnc3ccccc3n2)c1	3279233	SFHGUIFTXLHPBA-CMDGGOBGSA-N	414.465	3.750	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12	2382131	FZTOFVWUSFKZJT-VSRRSJTHSA-N	400.486	3.886	30	40	HHEB	
COc1cc(CN(C)CC(=O)Nc2ccc(C#N)c(Cl)c2)ccc1OC(F)F	7976664	FAVXKCCUPHLPRT-UHFFFAOYSA-N	409.820	3.892	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc3c(c1)OCO3)c1c(nn(-c3ccccc3)c1O)N2	4360032	RQLFGIZWNMSOHD-LJQANCHMSA-N	401.422	3.871	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	4435996	UKBHODFBVKNRRY-RNODOKPDSA-N	408.483	3.773	30	40	HHEB	
COc1cc(/C=N/Nc2ccccc2)cc(I)c1OCC#N	6490548	RMXGOPFGHUPDDZ-YBFXNURJSA-N	407.211	3.648	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2ncc[nH]2)n(-c2cccc(F)c2)c1C	95459760	JANPUHGHEDKVRK-LJQANCHMSA-N	406.465	3.604	30	40	HHEB	
C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC	408953019	NYERZDNKSZTZRW-XSFVSMFZSA-N	408.479	3.998	30	40	HHEB	
N#Cc1c(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)sc2c1CCC2	2601085	OTMMWCGRQMSOLI-UHFFFAOYSA-N	407.495	3.904	30	40	HHEB	
COc1ccc(CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)cc1OC	6408975	GUQCCUTVESFKOT-UHFFFAOYSA-N	402.450	3.938	30	40	HHEB	
COC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)N[C@@H]1c1ccc(OC(F)F)cc1	11561906	RWUKCGOMIYLBKQ-GOSISDBHSA-N	413.380	3.878	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)s1	17996113	KVQXJEUTZRACHL-INIZCTEOSA-N	419.934	3.553	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)CCc3c(C)nn(C)c3C)c2)c1	32908514	ODAIKVFONOPPHQ-UHFFFAOYSA-N	415.493	3.795	30	40	HHEB	
CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1	102519436	JTECMHGRDGPSFT-PKKMQQDCSA-N	415.445	3.816	30	40	HHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccc(OC)cc1	102887418	ZXWNEAPJWJYVEX-UHFFFAOYSA-N	419.547	3.842	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc(OC)c1O	106710255	NOVCWVYHDZBNPU-PDGQHHTCSA-N	424.478	3.804	30	40	HHEB	
C=CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cccc(C)c21	409033304	LGAKIGCYPIQKGS-UNOMPAQXSA-N	419.550	3.853	30	40	HHEB	
N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409200211	QVYJUSCJVGKHCN-BJMVGYQFSA-N	422.784	3.534	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3ccccc23)n(C[C@H]2CCCO2)c1C	8324531	DCODQJJVXTYMOR-MRXNPFEDSA-N	421.526	3.830	30	40	HHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102805612	UAAPLPXSVDZZKP-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)SC1=S	33692927	KBAQOQMORQUDEX-GXDHUFHOSA-N	416.509	3.923	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1	813826	BXKIOXVIVSJNLB-UHFFFAOYSA-N	400.548	3.605	30	40	HHEB	
Cc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)NC(C)(C)C4)CC3=O)n2)cc1	3281740	UKWJQERRZHRZJZ-UHFFFAOYSA-N	410.587	3.940	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C)c1C	409327894	XTPZAFGGKUABRT-UHFFFAOYSA-N	401.308	3.949	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1	4728097	QOWQRCIKNWOAEA-OAVHHTNSSA-N	401.509	3.603	30	40	HHEB	
N#CCc1ccc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1	44791681	NFKHOYDEQDKCGD-UHFFFAOYSA-N	405.479	3.587	30	40	HHEB	
CCCCCCCCCC[C@H]1COCCOCCOCCOCCOCCO1	95682164	YYGGFNZADNMHNJ-QFIPXVFZSA-N	404.588	3.999	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1	14068990	CAODIHXFVHCUFB-MRXNPFEDSA-N	405.527	3.986	30	40	HHEB	
CN(C)[C@@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccc2ccccc12	10333649	SVCWEGNXJHCTQR-NRFANRHFSA-N	420.900	3.722	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2)c(C#N)c1C	100587370	DCMWGPSXOROPMD-LNMJFAINSA-N	417.490	3.800	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C[C@H](C)O1	4312964	KHMOANOOPDOELL-XYJFISCASA-N	408.502	3.726	30	40	HHEB	
C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21	4703307	ICWLXBFIXMKWCM-CPNJWEJPSA-N	403.413	3.941	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(C)cc1	4736454	JYTHHKIOGGMHRK-LBPRGKRZSA-N	400.533	3.719	30	40	HHEB	
CCOC(=O)Cn1/c(=N\N=C(\C)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)ccc21	5487539	ULRZNFFEHNKEAX-ZGCAKBTCSA-N	422.850	3.745	30	40	HHEB	
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2c3ccccc3cc3ccccc23)cc1	6237910	UNOUCIULIKQLOC-AFUMVMLFSA-N	402.479	3.706	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1sccc1C)C(C(=O)OCC)=C(C)N2	8135234	CFSYTCXHHWUDKM-CYBMUJFWSA-N	403.529	3.812	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635375	LUCZYDVMLBBAGU-QEFAFFRZSA-N	421.371	3.641	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(F)cc1	102928226	DJLZFBKBCREURD-NHFXJNLRSA-N	413.445	3.601	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)c1	169690717	GTEDFCAJNSRIDG-LEZHMNRUSA-N	418.449	3.654	30	40	HHEB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC#CCC(O)(c2ccccc2)c2ccccc2)C1	217386622	ASNBZJPFGFZHSK-XZOQPEGZSA-N	424.544	3.597	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225014415	XKQNVRJUOMTPCB-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccc(OC)cc1	260565474	ONKGUVFXEUJFLN-QGZVFWFLSA-N	416.543	3.600	30	40	HHEB	
COC(=O)c1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C	585164712	LBLASFHFEYQRGN-UHFFFAOYSA-N	401.268	3.510	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC	6820368	TWJJRTIQLIZXQG-CZUORRHYSA-N	413.420	3.986	30	40	HHEB	
CCOC(=O)c1cccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)c1	13727184	HWABKFLFZVITMS-UHFFFAOYSA-N	405.479	3.703	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1	26602735	UTJKHOYUEMXYRY-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@@]21OCO[C@]12COCO2	31628925	DUZDHQGHFJXJSZ-DVZWNPLOSA-N	406.494	3.910	30	40	HHEB	
CCOc1ccc2cc(C#N)c(SCC(=O)NCc3ccc(OC)cc3)nc2c1	35291642	JLCHKZMDPQZDFI-UHFFFAOYSA-N	407.495	3.922	30	40	HHEB	
CCc1ccc2nc(NCCNC(=O)c3c(OC)cccc3OC)c(C#N)cc2c1	35311104	QGWASWVORGGHGT-UHFFFAOYSA-N	404.470	3.528	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O	39556278	RNKGOBQCMKTKDZ-XDHOZWIPSA-N	402.410	3.677	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)cc1	226696619	FGGLMAHLPJRVDT-QUOFPEBUSA-N	411.461	3.668	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)c2ccc(C#N)cc2F)c(C(=O)OCC)c1C	408629314	WNDDUPBDILJEJN-UHFFFAOYSA-N	404.419	3.673	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c1O[C@H](C)C(=O)O	409252344	XIOKOOHQBXIPQY-FFCYNSPCSA-N	416.430	3.578	30	40	HHEB	
Cc1nc2sccn2c1CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	585293397	GRSSCSPXABFPAR-GOSISDBHSA-N	416.514	3.842	30	40	HHEB	
COc1ccccc1/C=C1\SC(=S)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	1636601	WWERVYUIRXOTIA-YOMUECEYSA-N	423.471	3.582	30	40	HHEB	
CC1(C)CC(=O)C(=CNc2cccc(NC=C3C(=O)CC(C)(C)CC3=O)n2)C(=O)C1	3172028	YDIXXFLAIURBKX-UHFFFAOYSA-N	409.486	3.590	30	40	HHEB	
CC(C)(C)c1ccc(-c2nc(SCC(=O)NC3CCCC3)[nH]c(=O)c2C#N)cc1	5239089	QLZKQHKMOICVEI-UHFFFAOYSA-N	410.543	3.757	30	40	HHEB	
N/C(=N/OC(=O)c1cccnc1)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	5589201	MLFIDJMAVFJCCL-UHFFFAOYSA-N	402.332	3.765	30	40	HHEB	
CCc1nnc(S)n1/N=C/c1c(C)c(C(=O)c2ccc(F)cc2)n2ccccc12	8183003	BOKYBANBPZLFKE-FSJBWODESA-N	407.474	3.943	30	40	HHEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	9434460	NBJSOMGYTREWKI-LJQANCHMSA-N	418.674	3.543	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	11016338	HSHZLJFXBCQZAV-NPNYKPOCSA-N	420.893	3.501	30	40	HHEB	
CN(CCC(=O)Nc1ccc(C#N)cc1)CC(=O)Nc1c(Cl)cccc1Cl	12911566	CPWGTLXAHZRPJN-UHFFFAOYSA-N	405.285	3.764	30	40	HHEB	
COc1cc(OC)cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c1	20718730	DUYVEAFNEIDVAS-WYRIXSBYSA-N	408.414	3.659	30	40	HHEB	
COc1cccc(-c2c(C#N)c(N)nc3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1	31895415	PFBYSYPVPWOQOF-UHFFFAOYSA-N	405.479	3.516	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2	44859098	FRFDYNTWMSPDSN-OAQYLSRUSA-N	400.438	3.863	30	40	HHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(Br)c3)oc12	73641786	SVIQCWVDZNRPBE-UHFFFAOYSA-N	401.172	3.956	30	40	HHEB	
COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OCC#N	106764689	AYQMQOGJZHSVIN-RGEXLXHISA-N	410.451	3.713	30	40	HHEB	
C=CCSc1nnc(NS(=O)(=O)Cc2cccc(Br)c2)s1	225526988	MLNUZUKORBZXSZ-UHFFFAOYSA-N	406.352	3.521	30	40	HHEB	
COc1cc(/C=N/Nc2nc(C)cs2)ccc1OS(=O)(=O)c1ccccc1	409057546	HIBNPASDVVWUNK-YBFXNURJSA-N	403.485	3.674	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc(F)cc1	409345945	MUZAVCYOKONEDG-UHFFFAOYSA-N	412.490	3.834	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(Cl)c3c(c2)OCO3)c1	21447509	XDCWVUPBFFFPCK-UHFFFAOYSA-N	414.845	3.789	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3cccc(OC)c3)ccc21	8958819	ANRJQJMIMNYJOH-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1	102701938	YQFZAIUPLRFKOM-SJTPKYKMSA-N	412.964	3.522	30	40	HHEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccs2)c1	16749888	RHBOKUUSUNKTFL-GOSISDBHSA-N	401.484	3.762	30	40	HHEB	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	4027885	UGMWRFLQZPETPD-SGECMWPBSA-N	404.547	3.554	30	40	HHEB	biogenic
C=CCN1C(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccccc2)SC1=S	9434605	MKBFMUVEOVTLGU-LGMDPLHJSA-N	417.533	3.842	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C=CC4=C/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@@]21C	118935773	DYZQSOYFSLCQGL-NKTOIQHESA-N	401.576	3.846	30	40	HHEB	
O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccccc1O	408749765	TXNBFPIXBUBKDF-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1I	408588937	CKHWOAQRMNKEIA-RQZCQDPDSA-N	412.183	3.759	30	40	HHEB	
N#Cc1nn(-c2cccc(C(F)(F)F)c2)nc1N1CCN(c2ccccc2F)CC1	256048376	SNZAICQUFFXDNZ-UHFFFAOYSA-N	416.382	3.623	30	40	HHEB	
CC1=C(C(=O)Nc2cc(C)on2)[C@H](c2cccc(C#N)c2)NC(=S)N1CC(C)C	11204063	ONSOATMCEUEDKI-IBGZPJMESA-N	409.515	3.655	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1	19463077	NUBMJSGJKIHWGQ-CZZAQMAHSA-N	417.553	3.858	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OC	208530629	YBCXBQHCYBZKLC-UYRXBGFRSA-N	420.465	3.661	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1	17138608	HNUCEVOYYOJETJ-AZUAARDMSA-N	411.429	3.592	30	40	HHEB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C/c2ccco2)=N1	1107330	WZYNWVLMUUPGDS-UJHWAJGWSA-N	411.270	3.537	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1OC	6820362	TWJJRTIQLIZXQG-BBRMVZONSA-N	413.420	3.986	30	40	HHEB	
Cc1ccnc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4)nc32)c1	9304306	HDLOKQUYYLSWRG-RPPGKUMJSA-N	411.469	3.939	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2ccc(F)cc2)n(C[C@@H]2CCCO2)c1C	14236240	BUJQFBGKUBHXHP-XLIONFOSSA-N	412.509	3.926	30	40	HHEB	
COc1cccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC	18197645	RCLXBMLTNAGKJS-BLVKFPJESA-N	408.483	3.773	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1nccs1	100849180	BHENOCSFEXRMKP-AJMWVYNUSA-N	406.920	3.943	30	40	HHEB	
Cc1nc2sccn2c1CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	585293398	GRSSCSPXABFPAR-SFHVURJKSA-N	416.514	3.842	30	40	HHEB	
CCCCc1ncc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH]1	585294928	VZGNSZQAVQFNCZ-FQEVSTJZSA-N	402.506	3.890	30	40	HHEB	
COc1ccc(OCC(=O)/N=C(/Nc2ccccc2)Nc2nc(C)cc(C)n2)cc1	4817111	RVGIPYRRHWMNJE-UHFFFAOYSA-N	405.458	3.588	30	40	HHEB	
Nc1ccc([N+](=O)[O-])cc1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	8432918	JZXHSPKHZNSAID-ZBJSNUHESA-N	422.357	3.858	30	40	HHEB	
COc1ccc(-c2ccc(C#N)c(SCC(=O)CC(=O)OC(C)C)n2)cc1OC	13285037	SLVVULXXYZOWKI-UHFFFAOYSA-N	414.483	3.640	30	40	HHEB	
CCOC(=O)CSc1sc2nc(N3CCOCC3)c3c(c2c1C#N)CCCC3	16682864	KDUSTSVYBPESKS-UHFFFAOYSA-N	417.556	3.539	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)NCCc2ccccc2)c(C#N)c1-c1cccs1	20083526	SJUCPKDGHIEMPP-UHFFFAOYSA-N	419.535	3.587	30	40	HHEB	aggregator
COc1ccc(C2N3CC4(C)CN2CC(C)(C3)C4/N=C/c2ccc(O)c(OC)c2)cc1	31820293	JKPSRCNTUQJKNM-RPPGKUMJSA-N	421.541	3.553	30	40	HHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@@H](C)C(=O)Nc1cc(C)no1	32885753	SHOWINXRZJZVBJ-ZDUSSCGKSA-N	417.466	3.598	30	40	HHEB	
CCNC(=S)N/N=C\c1cc(Br)ccc1OCCOc1ccccc1	33927664	PMDVEHCBGSEALX-BKUYFWCQSA-N	422.348	3.725	30	40	HHEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1cc(Br)ccc1F	40108349	KBKHFWFYCIWWCU-UHFFFAOYSA-N	404.283	3.664	30	40	HHEB	
COc1ccc(S(=O)(=O)N[C@](C)(C#N)C2CCCCC2)c(NC(=O)C(C)(C)C)c1	95466254	FXQGWEYOQPXQNV-OAQYLSRUSA-N	421.563	3.821	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)s1	102435369	AMFZJCHVEXGWJT-UYTDBDHRSA-N	413.405	3.751	30	40	HHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102714231	CQXITBHANCOKGD-GHNGSUTGSA-N	424.409	3.528	30	40	HHEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1Cl	409143106	UQGSXIDEITXAMF-DLDWZMQXSA-N	424.840	3.829	30	40	HHEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)N1CCc2ccccc21	2624036	QCMCHUZDDTZHSQ-UHFFFAOYSA-N	424.501	3.864	30	40	HHEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)cc1	849261	SOTBQONRVKIDSB-GLEDVZQVSA-N	413.499	3.684	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(F)cc3)C2=O)cc1	2222652	QOFRZJWOLKIPTM-ATVHPVEESA-N	414.483	3.937	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)cc1	11074407	JJGYPNPUVLRKHX-UHFFFAOYSA-N	421.522	3.562	30	40	HHEB	
C=CCN(CC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Br)s1	14249587	GLQRAGIAGYIRPI-UHFFFAOYSA-N	423.332	3.909	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1	4814749	NLOQSSPDWDXGBE-AWEZNQCLSA-N	415.544	3.927	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9328870	KSVNMRUNCKPWDR-IBGZPJMESA-N	419.393	3.983	30	40	HHEB	
COc1cc(OC)c(OC)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409407168	SNLOOUUXIIPIOX-UHFFFAOYSA-N	415.449	3.972	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c1O[C@@H](C)C(=O)O	409221080	KPJHFRXGZGQMBJ-MFVBVHDHSA-N	412.467	3.747	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCCOc3ccc(OCC)cc3)nnc12	3542521	QSXNHDGJARRFNF-UHFFFAOYSA-N	422.510	3.800	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)c1	5408609	MWKUSLOEFBCAIM-HXUWFJFHSA-N	421.453	3.543	30	40	HHEB	
N#Cc1c(-c2ccco2)nc2n(c1=O)CN(c1cccc(Br)c1)CS2	13688040	SVWYCJAIQRWOSV-UHFFFAOYSA-N	415.272	3.665	30	40	HHEB	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/c1ccc(C(=O)O)cc1	16401100	DCGACCMMFVKHHH-UHFFFAOYSA-N	424.048	3.983	30	40	HHEB	
COc1c2c(cc3c1[C@H](C#CCSc1nc4ccccc4[nH]1)N(C)CC3)OCO2	20411610	BMYNTGHTXHBDIE-KRWDZBQOSA-N	407.495	3.625	30	40	HHEB	biogenic
N#Cc1ccc(NC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)cc1	65215623	HQYLANQNJPLEDA-UHFFFAOYSA-N	401.447	3.941	30	40	HHEB	
COC(=O)C[C@@H](c1ccc(C#N)cc1)c1c(O)n[nH]c1Cc1cc(F)c(F)cc1F	96223618	BXDLMIATEQKHCK-AWEZNQCLSA-N	415.371	3.690	30	40	HHEB	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	100648469	YVDSOGRWEOYYED-XMHCIUCPSA-N	419.481	3.648	30	40	HHEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NCc3ccccc3)cc2)c1	222865066	XZUBOXPGXSZXFB-UHFFFAOYSA-N	419.506	3.608	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(CC(=O)Nc3cccc(C#N)c3)cc2)cc1	225982567	YLYJGUPMHDGVLF-UHFFFAOYSA-N	419.506	3.873	30	40	HHEB	
CCOc1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	408742745	SMFIMXIZEBHUEV-BTZNOAQDSA-N	401.875	3.505	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc(OCC)c1OCC	409074516	MMABHUMPYGOSCC-VLURKWGBSA-N	419.499	3.810	30	40	HHEB	
C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	1354940	CJAMOQTZPOWPQT-CQSZACIVSA-N	417.490	3.948	30	40	HHEB	
COc1cc(OC)c(C2=CCN(C(=O)[C@H](C)Oc3ccc(C#N)cc3)CC2)c(OC)c1	11918452	WKGNILDNGFWJEJ-INIZCTEOSA-N	422.481	3.667	30	40	HHEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)c(Cl)c1	57593908	FKNNWIZOEWLYSE-YBFXNURJSA-N	405.819	3.821	30	40	HHEB	
Cc1cc(O)c(CN2CCCC[C@@H]2C(=O)O)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2	57312345	OHYZKXLFYNKJRD-HPKGMJOESA-N	411.429	3.895	30	40	HHEB	
O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1	4306433	QPXDLSDWPMVGJF-IFRDHECKSA-N	408.458	3.891	30	40	HHEB	
N#Cc1nc(/C=C2/SC(=S)N(CCc3ccccc3)C2=O)oc1N1CCCCC1	9281064	SHJZVAIVHZJTBQ-GHRIWEEISA-N	424.551	3.980	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC#N	408857167	NKHHQOIJVGVIJF-XSFVSMFZSA-N	415.449	3.601	30	40	HHEB	
C(#CCN1CC[C@H](n2ncc3ccccc32)C1)CN1CC[C@H](n2ncc3ccccc32)C1	556500594	JYMKHHIVWDNGLZ-ZEQRLZLVSA-N	424.552	3.583	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)c2ccccc21	409241163	JEHUYAWZAIWMKZ-CPNJWEJPSA-N	413.502	3.723	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1	257216870	CWLKIBWUJHGMOD-AUSIDOKSSA-N	417.553	3.858	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1	257267991	MJULGNYIRNLUOU-CVDCTZTESA-N	417.553	3.858	30	40	HHEB	
Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)ccc3C)[nH]c(=O)c2C#N)cc1	5238297	UUSRAZROTZBQAY-UHFFFAOYSA-N	404.495	3.965	30	40	HHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1	6813469	FDUQYSBRKFYPHG-AWEZNQCLSA-N	401.444	3.830	30	40	HHEB	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C	7654999	MQXSNVJFVBRQIT-IBGZPJMESA-N	407.829	3.654	30	40	HHEB	
Cc1ccc(C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)cc1NC(=O)c1ccco1	8185552	RLBRQQODLWBIMF-INIZCTEOSA-N	423.469	3.728	30	40	HHEB	
Cc1cccc(OCc2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)o2)c1	12419000	VUZTZHMXUNPDBH-UHFFFAOYSA-N	422.485	3.828	30	40	HHEB	
COc1cc(Br)c(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC	12810602	BLZTTZBMFXAJCV-GQCTYLIASA-N	403.232	3.532	30	40	HHEB	
C[C@H]1CN(CC(=O)[C@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1	12856227	HTNQLVXWLUWOLH-QQJDTFRXSA-N	413.587	3.896	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	13208365	LFMKVOHZPPHUAC-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3nccn3Cc3ccccc3)ccc2c1=O	47709153	ISISCBQZDNPBEP-UHFFFAOYSA-N	417.494	3.742	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2ncc[nH]2)n(-c2cccc(F)c2)c1C	95459761	JANPUHGHEDKVRK-IBGZPJMESA-N	406.465	3.604	30	40	HHEB	
OC/C(I)=C\[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949859	WJEAGGFJUHJNFN-JBGILVFVSA-N	401.994	3.766	30	40	HHEB	
CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(Cl)cc1	225949019	KXVHCLOAESGKEO-GOSISDBHSA-N	417.918	3.514	30	40	HHEB	
O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1)c1cccc([N+](=O)[O-])c1	408886731	LSULTFCWFRLKSZ-SRZZPIQSSA-N	407.342	3.563	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1	3490975	VSJZHVWTTIQKON-QHCPKHFHSA-N	420.538	3.591	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)c1	3655705	PNFKVWMOVDWULE-SFHVURJKSA-N	417.446	3.959	30	40	HHEB	
CCCC(=O)C1=C(c2ccc([N+](=O)[O-])cc2)N(C(=O)CCC)n2c(C)nnc2S1	4518233	ZEEZVAYGTLFYBW-UHFFFAOYSA-N	415.475	3.603	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccccc1	6621751	GMQGMELXLNGIBD-VFNWGFHPSA-N	407.466	3.625	30	40	HHEB	
Cc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)oc2ccc(F)cc12	12569299	YMPMADIAJUWONP-UHFFFAOYSA-N	415.446	3.603	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)cc1F	26459143	VMWSQIWTLANVEN-IBGZPJMESA-N	408.385	3.601	30	40	HHEB	
Cc1ccc(C)c(SCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)c1	33040716	WUPTVCSJNSXGEK-UHFFFAOYSA-N	419.554	3.784	30	40	HHEB	
N#Cc1ccccc1COc1c(Cl)cc([C@H]2CC(=O)N=C3NC=NN32)cc1Cl	38261906	JWIHXXIWUGYPKG-MRXNPFEDSA-N	414.252	3.620	30	40	HHEB	
N#Cc1ccc(CN2CCCN(C(=O)COc3ccc(C(F)(F)F)cc3)CC2)cc1	45014012	QGQUHPKHNRBMFI-UHFFFAOYSA-N	417.431	3.690	30	40	HHEB	
CC(=O)Nc1ccc(CCNC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)cc1	78992848	BJNBQXJMSZNEQJ-UHFFFAOYSA-N	403.404	3.557	30	40	HHEB	
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccccc1O	408752431	HLQWFUYDJFGMQN-VGOFMYFVSA-N	420.244	3.955	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)cc3)nnc12	3590555	QBVAVNZCVCZKTD-UHFFFAOYSA-N	410.886	3.859	30	40	HHEB	
CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccccc2C)c(OC)c1	4207668	YMDYRSBTTPXOBW-WSDLNYQXSA-N	407.923	3.543	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1	8915025	ZWJQRHPUNNPIQA-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	12628251	ZXYBMGMQCWYLKX-YGUFBJEVSA-N	422.440	3.641	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310357	HWRLUAOOVCCYMP-JROKQLJMSA-N	424.588	3.513	30	40	HHEB	
CCC(=O)Nc1ccccc1C(=O)OC/C(=N/O)c1ccc(Br)cc1	102519814	ZMJABOCYWBVMKQ-PGMHBOJBSA-N	405.248	3.833	30	40	HHEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(C)cc1	105757755	HZKXWBOZBVFOMU-QCLNCQLRSA-N	415.490	3.741	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2CCc3ccccc3C2)n1	225925405	KRAOUMUEVWWZAN-UHFFFAOYSA-N	422.602	3.892	30	40	HHEB	
COc1cc(/C=C2/N=C(c3ccc(Br)cc3)OC2=O)ccc1OCC#N	409276103	YNTKDSFKMUBZKK-XNTDXEJSSA-N	413.227	3.705	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(F)cc1	409404035	JTXAFFXLAVPSFG-KLDKWKSESA-N	420.440	3.554	30	40	HHEB	
Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	1591982	MDNOTLODSMKMDL-BGYRXZFFSA-N	424.540	3.725	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)c1C	3352976	AVGCYVPSYSSKIQ-VQHVLOKHSA-N	408.454	3.641	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3[C@H](C)CC)cc2C1=O	5569838	BQEUQNFZXNCCFS-OAHLLOKOSA-N	420.465	3.778	30	40	HHEB	
Cc1nn(-c2ccccc2)c(CSCC(=O)Nc2ccc3c(c2)OCO3)c1C#N	6850478	DOXNNIUCGYUJCU-UHFFFAOYSA-N	406.467	3.653	30	40	HHEB	
C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1	7601890	GKJZABXKNPMTTR-UHFFFAOYSA-N	403.845	3.851	30	40	HHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	9008533	WMJUYQCSTNRIHQ-GHNGSUTGSA-N	417.820	3.766	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1	9296054	IWVMUVFUKUQWCQ-UDWIEESQSA-N	413.300	3.891	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1	17138138	NYJZYUHIQMEJRP-FQEVSTJZSA-N	405.406	3.772	30	40	HHEB	
N#CCC(=O)N1CC[C@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1	19344204	SCZMONXKKDSSOD-NSHDSACASA-N	405.405	3.706	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@H](C)c2cc3ccccc3o2)nc2ncccc2c1=O	31614707	AQUOUPVLYVPAPS-CQSZACIVSA-N	420.494	3.693	30	40	HHEB	
C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCCN(c2ccc(C#N)cc2F)C1	72274857	GZUOTJWQAQNYPV-FQEVSTJZSA-N	420.488	3.520	30	40	HHEB	
C#CCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21	408981595	BVULVLFEBFZLGQ-WQRHYEAKSA-N	417.852	3.903	30	40	HHEB	
Cc1ccccc1-n1c(C)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1C	409065463	SLDWIGMARGWJKZ-MXAYSNPKSA-N	408.481	3.614	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCC(C)CC3)c3ccccc23)C1=O	409142857	BQOQLFAIKKMBMK-MOSHPQCFSA-N	421.522	3.569	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2C)NC1=O	409245497	URWKEPNPOBZNHE-MOSHPQCFSA-N	409.511	3.732	30	40	HHEB	
Cc1ccc(C)c(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1	969161	QQAVUZHBDDQGMI-IJCFDHGGSA-N	411.483	3.592	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1	2636354	DYOOAALKCVOUOV-NRFANRHFSA-N	409.515	3.733	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O	5139724	RXCHOIAAGYZNDG-FHNWIRHTSA-N	412.467	3.747	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1	5241623	CQLOXAKHFMNZFR-YUMLTWSLSA-N	412.964	3.522	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1	5270213	YQFZAIUPLRFKOM-YUMLTWSLSA-N	412.964	3.522	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3C)c2C)C(O)=NC1=S	13894690	KQQUDNWUFIXXCI-BOPFTXTBSA-N	424.482	3.964	30	40	HHEB	
Cc1cc(N2C[C@@H](C(=O)Nc3sccc3C#N)CC2=O)ccc1Br	32796455	WJFJLXRIXZESII-LBPRGKRZSA-N	404.289	3.682	30	40	HHEB	
COc1ccc(-c2noc(CCCC(=O)O/N=C(\N)c3ccc(Cl)cc3)n2)cc1	41156125	UANGXGOJBHLDIP-UHFFFAOYSA-N	414.849	3.585	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1	102860843	PPNVKGDJWISGKM-YDJIHCHBSA-N	405.406	3.616	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242437454	CAECGPPQYXRPLD-NLWGTHIKSA-N	403.887	3.661	30	40	HHEB	
CC(C)Cc1nnc(/N=C2/S/C(=C\c3cccc4nccnc34)C(=O)N2C)s1	256055611	NDHGZYVCKYUMAW-LAFFHKDSSA-N	410.528	3.914	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)NC(SCC#N)=N1	408994023	YBTPRNYLNXZYJI-HXUWFJFHSA-N	405.527	3.922	30	40	HHEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@@H]1c1ccccc1	21266902	BZNXIOIJEJYNHI-OAQYLSRUSA-N	422.506	3.897	30	40	HHEB	
C=CCc1ccccc1OC[C@H](O)Cn1cnc2c(NCc3ccccc3)ncnc21	69489118	BTXXXPQYPDUTRT-HXUWFJFHSA-N	415.497	3.607	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C	17138715	LSTMSMOZSLBELZ-OAQYLSRUSA-N	408.498	3.534	30	40	HHEB	
Cc1ccc(-c2nnc(SCC#CCOC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1	4538888	KIUKFZBUGBFXIX-UHFFFAOYSA-N	409.423	3.906	30	40	HHEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(N2CCOCC2)s1	4863716	HWDZHFCOFMDGOO-KEBDBYFISA-N	400.382	3.958	30	40	HHEB	
CN(CC(=O)N(CCC#N)c1ccccc1F)Cc1ccc(Br)cc1	7443426	QLBYUBIPQPYACM-UHFFFAOYSA-N	404.283	3.967	30	40	HHEB	
C[C@H]1CCc2ccccc2N1C(=O)CO/N=C(/N)c1cc(Br)cs1	84705442	DRNIDMPQLOOAII-NSHDSACASA-N	408.321	3.515	30	40	HHEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1C	408535292	NLXFQGNGWOOOSX-INIZCTEOSA-N	403.360	3.924	30	40	HHEB	
CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1	225771173	LMOMKIKFAWDOKF-UHFFFAOYSA-N	409.442	3.942	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccncc2)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	257218672	DEAXYAXZEZZLKR-OAQYLSRUSA-N	417.534	3.892	30	40	HHEB	
C=CCc1cc([C@@H]2C[C@@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc(OCC)c1O	257324815	WQHIJIDCLRZHNO-QXGNVZEXSA-N	415.530	3.571	30	40	HHEB	
Cc1ccc(-c2ccc(/C=C3/SC(N4CCN(CCC#N)CC4)=NC3=O)o2)cc1	19893028	WJQACRFTKPCHNN-HMMYKYKNSA-N	406.511	3.757	30	40	HHEB	
N#Cc1ccsc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1	4270366	LUSYSPFHPJQMNK-UHFFFAOYSA-N	401.444	3.812	30	40	HHEB	
CSc1c(C)c(C#N)c(=O)n(NC(=O)C(c2ccccc2)c2ccccc2)c1C	6999953	SOVBKKRFWXULKI-UHFFFAOYSA-N	403.507	3.961	30	40	HHEB	
Cc1nn(-c2ccccc2)c(NCCNc2c(C#N)c(C)nn2-c2ccccc2)c1C#N	8453512	DGQRMABUFDATKQ-UHFFFAOYSA-N	422.496	3.942	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(F)cc1	9763476	FQQWRASDDMSANN-JKHIYUEESA-N	418.881	3.820	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1cc([N+](=O)[O-])ccc1Br	12625447	AMPVQSRQIMEIDP-XDJHFCHBSA-N	402.208	3.548	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c1-c1ccccc1	19851562	WFNBFDWBSLQORL-UHFFFAOYSA-N	403.442	3.944	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2C)cc1	20061472	XRROYPOEZZMFEB-UHFFFAOYSA-N	400.500	3.597	30	40	HHEB	
C=CCn1c(SCCN2CCOC2=O)nc2cc(-c3ccccc3)sc2c1=O	31741537	HRTHMYRTDGBPMG-UHFFFAOYSA-N	413.524	3.855	30	40	HHEB	
C=CCN(C(=O)CCn1nc(-c2cccs2)oc1=O)c1nc2ccccc2s1	32810647	MPOJJCGFEJWUMQ-UHFFFAOYSA-N	412.496	3.784	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)c1	102804547	YCZHKYZZPCNNAH-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	218117939	XXBYXBGOILPLRX-UFYCRDLUSA-N	405.903	3.835	30	40	HHEB	
C=CCN(c1ccc(C(=O)N(C)Cc2ccco2)cc1)S(=O)(=O)c1ccccc1	224509745	UEIRBIWGRCCYLN-UHFFFAOYSA-N	410.495	3.933	30	40	HHEB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2)cc1	408890419	SVJLPKWTVRMXPK-CIAFOILYSA-N	412.427	3.512	30	40	HHEB	
CCCCc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1	585294423	RDKXVKYGSJDHIH-GOSISDBHSA-N	407.547	4.556	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC	4189160	AZSRKVIHKAFTKV-NJDIQBRYSA-N	422.481	3.935	30	40	HHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3cc(OC)c(OC)cc3C)ccc2c1=O	11644887	ARNGSKIPTZHQIP-UHFFFAOYSA-N	411.483	3.823	30	40	HHEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1	14606337	XXXGWTPWDRGIQC-HSZRJFAPSA-N	423.513	3.659	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635343	SYZHOQUHSWIHRH-QTTXMIHLSA-N	421.371	3.785	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2)c(C#N)c1C	101203622	DCMWGPSXOROPMD-ILRDRHFLSA-N	417.490	3.800	30	40	HHEB	
CCCCCCCCCCn1c(CN2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C	101461840	XPRRNDZLSCGBFW-UHFFFAOYSA-N	417.598	3.560	30	40	HHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Br)c1OC	409060903	ACTMPWYDKUAFOQ-VXLYETTFSA-N	419.304	3.896	30	40	HHEB	
O=C(O)c1ccc(Cl)c(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)c1	409366661	UEGZILAPFUQSLI-UHFFFAOYSA-N	409.785	3.596	30	40	HHEB	
N#Cc1cc(F)cc(-c2ccc(CC3(C(=O)NC4CCNCC4)CCOCC3)cc2)c1	643550882	RINFIKFJAXXAAA-UHFFFAOYSA-N	421.516	3.572	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC	4189156	AZSRKVIHKAFTKV-YIKPVDIZSA-N	422.481	3.935	30	40	HHEB	
Cc1cc(C)nc(N/N=C/c2cc(Br)c(O)c(Br)c2)n1	4897930	GPSAZPLLFMJFSF-OMCISZLKSA-N	400.074	3.770	30	40	HHEB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	5276197	PVWMMVOTZCKSID-WWPVKYPJSA-O	409.550	3.908	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccncc1)n1nc(C(F)(F)F)nc1N2	7496257	UTWNBXPFQAXWPS-MEDUHNTESA-N	401.348	3.701	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nnc(-c4ccc(Cl)cc4)o3)cc2C1=O	9742489	NQLDLMFKIUYYQO-UHFFFAOYSA-N	423.812	3.529	30	40	HHEB	
CC/N=C(\NCC)SCC(=O)Nc1ccc(Br)cc1Br	12632045	KZDUDSHIDPOVOH-UHFFFAOYSA-N	423.174	3.869	30	40	HHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(F)cc3)ccc2s1	28209032	CGRIPQUZJRDJKE-UHFFFAOYSA-N	404.488	3.781	30	40	HHEB	
CCN(CC)C(=O)c1cnc2ccc(F)cc2c1S(=O)(=O)c1ccc(C#N)cc1	32926534	HOLVYJPDHZBDBU-UHFFFAOYSA-N	411.458	3.560	30	40	HHEB	
COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1	100631602	UVEYFZJKXHNFNP-IBGZPJMESA-N	407.495	3.655	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2csc(-c3cccc(Br)c3)n2)C(=O)O1	102500580	CEFQDRBCOCHGJL-SQRWCISFSA-N	418.268	3.801	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102927472	MAKUNYQOVPTZNL-OCOBEBHTSA-N	413.495	3.748	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)Nc4cccc(C#N)c4)ccc32)cc1	225846072	ZGRWGOSZCZRNDL-UHFFFAOYSA-N	417.490	3.870	30	40	HHEB	
CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	408751742	CAJBAZCFXKRCII-ZCOIRKDISA-N	421.452	3.639	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc(OC)c1O	409200016	GTCHAAZWUWNJEY-WJDWOHSUSA-N	405.472	3.509	30	40	HHEB	
CC(C)(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-]	409409912	XTQSZBTVPVVIAY-KUDNYVPYSA-N	417.849	3.567	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1scnc1C)C2	585107539	ZJPWYVUNHOJLPS-JOCHJYFZSA-N	405.527	3.775	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCc2ccccc21)OCCO3	1354932	ZUJPBUZJFSGVMY-UHFFFAOYSA-N	403.463	3.559	30	40	HHEB	
N/C(=N\OC(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F)c1ccccc1	4836988	SGFIPVJRQPQPJU-UHFFFAOYSA-N	405.298	3.574	30	40	HHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1	6720063	QJDPHYDLFBVSDD-HXUWFJFHSA-N	417.417	3.845	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccncc1	6785134	NGVZFDUTFPMPSA-JBCNATCCSA-N	419.481	3.591	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(NC(C)=O)c1	19929487	FUNKVTBGCVJGCX-UHFFFAOYSA-N	420.498	3.526	30	40	HHEB	
N#CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21	107986645	IBWFWBPPMLYJJS-LICLKQGHSA-N	420.881	3.650	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1	408742093	UVUHAHKPURLCSM-PKNCUCPKSA-N	409.445	3.861	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12	4026776	PFQRJCHPMNQUKS-GPXXFDTLSA-N	400.607	3.964	30	40	HHEB	biogenic
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H]3CCCN3CC)c(C)c12	8764886	JDICKYOKQGYCEM-GOSISDBHSA-N	412.530	3.508	30	40	HHEB	biogenic
N#C[C@@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@@H]1c1cccc(Br)c1	14163257	MLYLVYXHNZGNRZ-LSDHHAIUSA-N	409.243	3.564	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2cc(C)ccc21	32090855	AAZDLVVGCMOFFO-HSZRJFAPSA-N	400.413	3.577	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634664	AUOYHUBVSCASJG-OHXNRXLASA-N	421.371	3.641	30	40	HHEB	
CSCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1	40134669	YMEMHWICAFZBNV-QOCHGBHMSA-N	417.556	3.615	30	40	HHEB	
C=CCn1cc(CN2CCC3(CC2)Nc2ccccc2S(=O)(=O)N3)c2ccccc21	72326475	WSMDHVDNDMOBRL-UHFFFAOYSA-N	422.554	3.523	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)C2(C#N)C#N)cc1	218223497	WUCZMSOSZNYGBQ-IRXDYDNUSA-N	401.285	3.731	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O	408819539	ZHBCYGXQGLWMRH-LDADJPATSA-N	408.841	3.635	30	40	HHEB	
CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1cccnc1	409001808	KSATTYRFNVMLPT-ZDUSSCGKSA-N	415.309	3.851	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1	4944107	MGAVEFBWTRLDRK-FPTDNZKUSA-N	403.482	3.943	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102623744	QYRCCLUZWFFGQG-LFVOPCPISA-N	420.377	3.515	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@H]1N(O)C(=O)NC1CCCCC1	1445199	RHWOETSLUPYWLP-DORSJAEJSA-N	422.576	3.898	30	40	HHEB	
FC(F)(F)c1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1	4180134	PIPITRMQERRTDN-YDZHTSKRSA-N	405.428	3.537	30	40	HHEB	
Cc1c(F)cc(C#N)cc1NC(=O)[C@@H]1CC(=O)N(c2ccccc2Br)C1	40145547	JTPVMMICHWVKAK-CYBMUJFWSA-N	416.250	3.760	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCCN(c3ccccc3)S2(=O)=O)cc1	225950994	NJJGLKQVEBDUFX-OAQYLSRUSA-N	400.500	3.579	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	18167754	ATTHVKFIFXJPCB-QFIPXVFZSA-N	417.465	3.725	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccc(Cl)cc1	1450381	WFXJSJUBBOKHCB-LJQANCHMSA-N	422.872	3.600	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21	20744853	BMRWODDENSQJRC-JOCHJYFZSA-N	402.841	3.783	30	40	HHEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(O)c2)C2=C(CCCC2=O)N3)c1	938775	ANTJURAMPPAYGO-OAQYLSRUSA-N	418.453	3.690	30	40	HHEB	
Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1	102905720	CPYAAWBVUNFUHU-DVADWFTFSA-N	408.527	3.756	30	40	HHEB	
N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCC2	58172509	QBQBSVUXDMBDMB-CQSZACIVSA-N	401.557	3.790	30	40	HHEB	
CCn1ccc(CN2C(=O)CS/C2=N\c2cnn(Cc3ccc(Cl)cc3)c2)n1	17090169	NCELRTDFDODXTN-QOCHGBHMSA-N	414.922	3.564	30	40	HHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12	2385253	JZLALOGEOCDNNJ-WYMPLXKRSA-N	406.515	3.886	30	40	HHEB	
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1	12784010	XXYSHRSLEZKAGV-BUHFOSPRSA-N	421.472	3.991	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)N[C@@H](c1ccc2c(c1)OCCCO2)C(C)C	12943072	UKXZKCAYJDUEIE-HXUWFJFHSA-N	416.547	3.539	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1nc(SCc3ccccn3)nc1N2	18198702	CILYSAVNBHKWQH-LJQANCHMSA-N	405.483	3.693	30	40	HHEB	
C#CCN1CCN(c2ncnc3scc(-c4ccc(Br)cc4)c23)CC1	14249110	PHZKEZDZVNOYOC-UHFFFAOYSA-N	413.344	3.876	30	40	HHEB	
C[C@@H](OC(=O)c1cc(C2CC2)nn1-c1ccccc1)C(=O)Nc1ccc(C#N)cc1	7233230	DODUYFABTBPDIV-OAHLLOKOSA-N	400.438	3.805	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2	409296546	IFSOCUCLIAIINL-UHFFFAOYSA-N	414.259	3.641	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	36638702	HMJPYOTYMAODMM-MGAXBPTHSA-N	421.371	3.641	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	32639183	HBBIYPQBBKRDDU-OZBMMWBBSA-N	418.943	3.517	30	40	HHEB	
CC(C)(C#N)C(=O)OCC(=O)Nc1sc2c(c1C(=O)c1ccccc1)CCCC2	40127289	NCXHLVAONWDEGL-UHFFFAOYSA-N	410.495	3.889	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2ncccc2c1=O	31615001	XSSKYYCWXSGGBE-UHFFFAOYSA-N	400.891	3.670	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	864474	VSELOXKEURSEDR-OXQOHEQNSA-N	422.437	3.661	30	40	HHEB	
C=CCOC(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1	2138659	PPHYMFVMTCDDBE-UHFFFAOYSA-N	404.374	3.674	30	40	HHEB	biogenic
O=S(=O)(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1	2631756	XEESEAVLJNAZCZ-DJKKODMXSA-N	407.211	3.780	30	40	HHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1)OC	5799974	KGBBEDIFOHGWFT-SFHVURJKSA-N	401.846	3.537	30	40	HHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)NC1CCCC1	6356329	NRZWMSQFDWCANC-UHFFFAOYSA-N	400.548	3.756	30	40	HHEB	
CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)CSC3=O)c2C#N)C1	8390813	SVONZWNWJDILPN-NSHDSACASA-N	405.545	3.795	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCO[C@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1	10409635	NCXBFALSBPROLJ-MRXNPFEDSA-N	414.575	3.768	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccccc1	13843045	XFIGXQLATSLTPE-MIZVFFBBSA-N	402.472	3.673	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21	20733261	HLMATTRSWAOHFJ-QFIPXVFZSA-N	402.841	3.783	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc2c1CCCC2	35535099	VWYKKPRIPMJBEP-UHFFFAOYSA-N	414.962	3.913	30	40	HHEB	
C/N=C1/S/C(=C\c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)C(=O)N1C	59105268	KSGUXPHLDOLVJJ-VIYXUHAESA-N	403.891	3.978	30	40	HHEB	
C=CCO/N=C(\CCC)[C@H]1/C(=N/OCC)CC(C)(C)[C@@H](C(=O)OC)/C1=N/OCC	101271684	BOBQKXQJIKLKKE-XPIDUMRQSA-N	409.527	3.965	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)c1	408703552	SNLYRCYSCKEMBF-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC	409094888	GLLRJGHNJOGAPD-HCGXMYGOSA-N	417.771	3.760	30	40	HHEB	
CC(C)(C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409404107	CARHYLBYCDPNTP-MWDDYTRKSA-N	417.303	3.767	30	40	HHEB	
COc1ccc(OC)c(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)c1	1354583	FIQPHLUMZAZOHD-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Br)cc1	3455135	AWMIOUGKIPGGIN-UHFFFAOYSA-N	407.337	3.608	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(OC)c4)nn32)cc1	4279842	DPSJDTWNSQPOMK-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
CC(C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1	5384435	DSIYOENWZAFXNK-QBEKEKFNSA-N	412.471	3.964	30	40	HHEB	
COc1ccc(N/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)Nc2nc(C)cc(C)n2)cc1	13300416	HWPQRUOMWWBCDT-UHFFFAOYSA-N	420.429	3.731	30	40	HHEB	
Cc1sc(NC(=S)NC(=O)COc2ccc(Br)cc2)c(C#N)c1C	16265844	UFCAWUPLSOLISC-UHFFFAOYSA-N	424.345	3.891	30	40	HHEB	
N#Cc1ccc(CSc2nnc(NC(=O)c3csc([N+](=O)[O-])c3)s2)cc1	40140474	CVMSUCOATBGXHV-UHFFFAOYSA-N	403.470	3.924	30	40	HHEB	
Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OCc3ccccc3)CC2)cc1	71606595	JLWNIBRSVNTKHT-UHFFFAOYSA-N	403.500	3.749	30	40	HHEB	
CCOC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F	100678941	XEHFWYXEEFGGSM-NGZBARDMSA-N	410.776	3.535	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1	102800004	XGNYVPGNTCTVRF-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	222246852	JKQPECWDYAOZKA-POBPGMTPSA-N	417.421	3.550	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OCC	409211056	KGKRXXHIJWFKPK-AQTBWJFISA-N	418.515	3.603	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O	1077721	SXLZUMBCHUOBQR-OPURJYLOSA-N	408.454	3.632	30	40	HHEB	
COc1cc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc(OC)c1OC	2748386	UGELUHDXNSYGSK-UHFFFAOYSA-N	418.471	3.772	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/C(c2ccccc2)c2ccccc2)cc1[N+](=O)[O-]	4979765	DAXHMRHURJMPRI-PXLXIMEGSA-N	409.467	3.999	30	40	HHEB	
N#CCOc1ccccc1C1=NO[C@@]2(C(=O)Nc3ccccc32)[C@H]1C(=O)c1ccccc1	9129839	PQYTZKZEVIYKPE-PXDATVDWSA-N	423.428	3.670	30	40	HHEB	
Cc1ccc(/C=N/NC2=NC(=O)C[C@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	9331225	PLSVOALVKWSUHD-BTZNOAQDSA-N	400.891	3.599	30	40	HHEB	
Cc1nc2cc(C(=O)O[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc2n1-c1ccccc1	10992660	UJGVLNJZGOLJAG-GYCJOSAFSA-N	418.497	3.934	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)C1	12378165	WGNYSCZZWFMGNZ-UHFFFAOYSA-N	424.309	3.849	30	40	HHEB	
C[C@@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC1(C#N)CCCCC1	14199213	JVGOQNIIRAHSQS-OAHLLOKOSA-N	412.515	3.643	30	40	HHEB	
CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCC#N	59135057	XKBDWYHYMWEHHX-LFIBNONCSA-N	409.373	3.633	30	40	HHEB	
N#Cc1nc([C@H]2C[C@H]2c2ccccc2)oc1N1CCCN(CCc2ccncc2)CC1	96346265	SRJMCJQPJNXTFK-VXKWHMMOSA-N	413.525	3.967	30	40	HHEB	
C=CCOc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Br	101056305	OEYZOQVLTVJRAX-BOPFTXTBSA-N	413.296	3.784	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	102804220	CYCORCAOOBAGCG-GHNGSUTGSA-N	405.366	3.518	30	40	HHEB	
COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2nc(C)cc(C)n2)cc1	409015066	ADRNKBAVAOCOJR-QRVIBDJDSA-N	405.458	3.566	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@H]3C)c3ccccc23)C1=O	409146498	UKWRHPOADJKOSO-FPXKJXHESA-N	421.522	3.712	30	40	HHEB	
Cc1cccc(C)c1NC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)cc2)C1=O	409356268	FWYMILLXDYONPA-PDGQHHTCSA-N	421.478	3.881	30	40	HHEB	
CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(=O)c2ccco2)CC1	1261577	MEVMJNFHUZRWBQ-UHFFFAOYSA-N	413.481	3.785	30	40	HHEB	
C[C@@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@H]1C	2655047	MWWAEOHWDCNAKS-QZTJIDSGSA-N	412.493	3.756	30	40	HHEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccc(C#N)c4)ccc(=O)n2C3)cc1	8295041	AFZCMQQJRXZTHI-SIKLNZKXSA-N	420.472	3.518	30	40	HHEB	biogenic,in-vitro
N#CCCN1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc(F)cc4)o3)S2)CC1	19893034	SYBKSMSMQLCVAZ-XMHGGMMESA-N	410.474	3.587	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1	20264976	JAVREWLSDRMKRB-OAQYLSRUSA-N	424.497	3.765	30	40	HHEB	
CN1/C(=C\C(=O)CSc2nnnn2Cc2cccs2)C(C)(C)c2ccccc21	29744028	MADBVGOEGSONKP-WQRHYEAKSA-N	411.556	3.756	30	40	HHEB	
C#CCOc1cc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC	32091954	JIIXLEDQKJJVDU-CQSZACIVSA-N	423.860	3.768	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CNc1ccc(Br)cc1Br	36395726	OEGACVXQGUGEFS-CQSZACIVSA-N	403.118	3.678	30	40	HHEB	
Cc1cccc(C)c1NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2C#N)CC1	78990364	IMPLLAQBTKPOGK-UHFFFAOYSA-N	416.447	3.955	30	40	HHEB	
CCCCCCCNCc1cc(Br)c(OCC(N)=O)c(OCC)c1	98046254	MNUFORXVJNUVPR-UHFFFAOYSA-N	401.345	3.772	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccco2)cc1	102874409	DWVYQGZDSJPKGS-GROYHEBESA-N	410.451	3.988	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	408702664	NTAUOUVCTXJEAM-FQEVSTJZSA-N	424.453	3.988	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1CC=C	408775968	LFKCLNITPHXSNX-XMHGGMMESA-N	420.852	3.747	30	40	HHEB	
CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(OC)cc1	409378291	OOFXYLMGLSZMJY-JMIUGGIZSA-N	423.263	3.682	30	40	HHEB	
CCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1	849281	VWMLWZJTNLBSLC-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
COC(=O)c1ccccc1NC(=O)CSc1nc2cc(OC)ccc2cc1C#N	1223606	GNDDGCADFHZEPY-UHFFFAOYSA-N	407.451	3.632	30	40	HHEB	
C=CCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1OC	7990094	QDZADXUZDYIYAF-UHFFFAOYSA-N	422.481	3.981	30	40	HHEB	
C=CCn1c(SCc2cccc(C(=O)O)c2)nnc1[C@H]1COc2ccccc2O1	13061945	ILAYLQBLHPOPCM-GOSISDBHSA-N	409.467	3.967	30	40	HHEB	
C=CCOc1ccc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1OC	14236089	FXQPVRUIQRUUBT-UHFFFAOYSA-N	400.906	3.871	30	40	HHEB	
CN1Cc2c(N3CCOCC3)nc(SCc3ccccc3)c(C#N)c2CC1(C)C	19118202	ZKZWUEUAOWRWKC-UHFFFAOYSA-N	408.571	3.849	30	40	HHEB	
COC(=O)c1ccc(/C=C/C(=O)OCC(=O)N(CCC#N)c2cc(C)cc(C)c2)cc1	20866847	PVCCRMHFQBXLIW-JXMROGBWSA-N	420.465	3.593	30	40	HHEB	
C/C=C/c1cc(C(=O)O[C@H](C)C(=O)Nc2sccc2C#N)cc(OC)c1OC	32842848	HWGNLRKMBOKJDJ-BTDICHCPSA-N	400.456	3.854	30	40	HHEB	
O=C1CCCN1c1cccc(/C(O)=N/S(=O)(=O)c2ccccc2C(F)(F)F)c1	48586656	QQKUOPPOCLMTBC-UHFFFAOYSA-N	412.389	3.526	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1C(=O)N1CCCCCC1	100005819	VHTMGHNBFJMJOI-NJNXFGOHSA-N	403.486	3.893	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(OC)c1	102858278	IQMLRQNFBHTDPF-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O	408722848	XSNGOAZGSUAQEC-AWNIVKPZSA-N	420.790	3.754	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3Cl)cc2)C(=O)NC1=S	408902895	NEENNANCWGVBPK-SFQUDFHCSA-N	412.898	3.732	30	40	HHEB	
CC[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409364991	WVWVTBWUHKKTHM-NSHDSACASA-N	416.821	3.723	30	40	HHEB	
N#CC1(C#N)[C@H](c2ccnnc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	4359298	DGDZSTIJJLMSAF-DNVJHFABSA-N	403.445	3.761	30	40	HHEB	
C/C(=N/NC(N)=S)[C@@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	5824144	KKRQNXAZTCJKAZ-ZZMKYJANSA-N	419.639	3.681	30	40	HHEB	
CCCCCCCCCCCCn1c(SC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	8425699	GWHKTUDXHFPZJW-MRXNPFEDSA-N	424.611	3.817	30	40	HHEB	
COc1cccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1OCc1ccc(C(=O)O)cc1	9259076	RVDABQVTEZSHKK-KSEXSDGBSA-N	422.397	3.722	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1	13161952	KAWQBLRMEYSWOG-OAQYLSRUSA-N	408.498	3.676	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)ccc4OC)CC3=O)n2)cc1	13552392	QCLCMAGOUSDPQX-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
CSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1=C(C[C@H](c3ccccc3O)CC1=O)N2	13555019	ZKCQLHKENOVCJO-RNODOKPDSA-N	420.494	3.827	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@H]2c1cccc(O)c1	20635552	CBROPGSRPDOORB-SFHVURJKSA-N	419.529	3.955	30	40	HHEB	
CCOc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2[nH]c(N3CCCCC3)nc(=O)c21	22607021	BBIKJLSCSXIKGG-LJQANCHMSA-N	420.513	3.723	30	40	HHEB	
N#CCCN(C(=O)COc1cccc(I)c1)c1ccccc1	31700949	RFMRFEQMVCFPTN-UHFFFAOYSA-N	406.223	3.617	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)c1	96101688	MDTGXLCIOSBXKS-OAQYLSRUSA-N	417.465	3.560	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2	100129438	AHYNYFLNIHYHCC-ZBFHGGJFSA-N	424.884	3.824	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cccc(OCC)c21	100910179	XSTSOYFIPUAYEH-FCQUAONHSA-N	404.447	3.582	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(C)C2=O)cc1I	408816122	IVMFATUHBDSYBR-WQLSENKSSA-N	401.225	3.522	30	40	HHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC(C)(C)C	409401248	ATHVDHDYGBMVBB-CPLUKWAASA-N	408.498	3.742	30	40	HHEB	
N#CCCN(CCC#N)c1ccc(/C=N/NC2=NC(=O)[C@@H](c3ccccc3)S2)cc1	1616041	LRBZWDYZQVUIKM-UVPCLOGWSA-N	416.510	3.615	30	40	HHEB	
Cc1ccc[n+](/C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)=C(/S)NCc2ccco2)c1	3378784	HJTLNTCYHDTUFF-UHFFFAOYSA-O	410.475	3.821	30	40	HHEB	
CC(C)(C)CC(C)(C)/N=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	8687779	CWRLJXYHSQAXQG-UHFFFAOYSA-N	413.609	3.620	30	40	HHEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1	9715968	YGJIIDZCMPGRBC-UHFFFAOYSA-N	422.441	3.642	30	40	HHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc(Cl)cc1	13147328	BBXUUVYZDRJNCT-HLGQQVFSSA-N	417.918	3.683	30	40	HHEB	
Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200647	RCSAHTKOJACGDR-APPDUMDISA-N	415.375	3.888	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-]	20082657	KGWHXPZTOZYKTE-FQEVSTJZSA-N	423.469	3.515	30	40	HHEB	
COC(=O)c1cccc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1	40129065	KJHKEJLWWMYEHZ-UHFFFAOYSA-N	410.480	3.741	30	40	HHEB	
O=C(C[C@](O)(C(F)(F)F)C(F)(F)Cl)C[C@](O)(C(F)(F)F)C(F)(F)Cl	59365256	HYRVFUYATWPFFE-RFZPGFLSSA-N	423.030	3.586	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccccc2OC(F)F)nc1	97991983	SHWPKFJFZXOXHD-XKZIYDEJSA-N	412.462	3.550	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	257206315	BCVPZUGXFCSUFX-DEOSSOPVSA-N	411.505	3.830	30	40	HHEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1	101231733	ZAXULOQSDLDUAR-WOOAAIBNSA-N	413.857	3.965	30	40	HHEB	
N#CCN(C(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1)c1ccccc1	23107383	DZOMPRZPFPBCLA-UHFFFAOYSA-N	416.506	3.776	30	40	HHEB	
O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C1\C(=O)Nc2ccccc21	17201399	LVJHFZGHMKJBJY-YPKPFQOOSA-N	400.257	3.663	30	40	HHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccc(Br)cc1	4727799	XHTQBILAVJSYAD-SSDVNMTOSA-N	408.259	3.740	30	40	HHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C2CCCC2)cc1	6908239	BWIMNUHOCLGNAV-HXUWFJFHSA-N	405.450	3.994	30	40	HHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@@H]1c1cccs1	13639742	JRVVNLHTHVRGHN-LUJRCDHRSA-N	416.506	3.743	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19446459	KMWNWCWZXIYQND-JOCHJYFZSA-N	405.542	3.810	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	1071156	NGIHSBYFGWEWRI-ICSRJNTNSA-N	422.437	3.661	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@H]1c1ccc(OC)cc1	20218958	ROKDICXTQCPVBQ-CHHLAKQQSA-N	424.497	3.608	30	40	HHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1	102733926	RWSWXLUYOUEPKZ-LFVOPCPISA-N	424.409	3.528	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C	688852	AETGPYAOVCWRGB-UHFFFAOYSA-N	401.488	3.680	30	40	HHEB	
Cc1nn(C)cc1C(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1	2731631	KMPHSWIXNNAQBQ-CQSZACIVSA-N	422.798	3.688	30	40	HHEB	
CCCCCCCCCn1c(N2C[C@@H](C)C[C@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	101462747	ATQKPYPZVKFNNE-IRXDYDNUSA-N	403.571	3.656	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc1C	12930129	PRGWYJIMLJGGBR-UHFFFAOYSA-N	419.506	3.912	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1ccco1)c1ccc2c(c1)OCCO2	6188309	GYIAZGCBBBXMPS-NRFANRHFSA-N	417.417	3.829	30	40	HHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC)cc1	96822707	HNBBQBIBJGBRJZ-MLSMKVKPSA-N	413.499	3.684	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)c1	19973853	LUBXFMVKTWLSCN-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3cccc(C)c3)cc21	9171545	RVZXZOPXCIKNQQ-UHFFFAOYSA-N	414.527	3.875	30	40	HHEB	
C#C[C@](C)(CC)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22918246	HVLNVTKRPZUDGQ-AOYPEHQESA-N	406.570	3.573	30	40	HHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br	7516930	TURUJUOPRCJVTR-HNNXBMFYSA-N	420.303	3.940	30	40	HHEB	
C=CCn1c(SCCN2CCOCC2)nc2scc(-c3cccs3)c2c1=O	21868803	AMMIJLYKSRQYTB-UHFFFAOYSA-N	419.597	3.797	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C2\[C@H]3[C@@H](CC2(C)C)[C@]2(C)CCC[C@]3(C)[C@@H]2O)cc1	104310483	NMSDNZCGHSBWGX-ZKSJNFQYSA-N	404.576	3.863	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OC)c1O	409214623	YRORAFRMSDPYJL-YUSFRKCESA-N	405.472	3.507	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@H]34)CC2)c1	61997763	WXTWEPYEQCZEHU-SDLUQVTBSA-N	424.585	3.644	30	40	HHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1	13689310	UPJNJKNWXLRSMU-IBGZPJMESA-N	408.385	3.601	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1C#N	6266063	ZBYYWZZQQKOEBK-YDZHTSKRSA-N	408.462	3.753	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)s1	8969752	AFBCHFOZLYMPJU-CYBMUJFWSA-N	417.443	3.775	30	40	HHEB	
COc1ccccc1-c1n[nH]c(/N=C(\O)Cc2nn(C(C)C)c(=O)c3ccccc23)n1	95472378	RAUSKRIWIIEGOL-UHFFFAOYSA-N	418.457	3.602	30	40	HHEB	
C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)c2ccccc21	408820859	ZVHBNNNPVDNZGP-XMHGGMMESA-N	401.491	3.967	30	40	HHEB	
COc1cc(/C=C2/N=C(c3cccc(Br)c3)OC2=O)ccc1OCC#N	212808920	YGFWVYAHFLREHE-OQLLNIDSSA-N	413.227	3.705	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2cnc[nH]2)c1	36612954	UAQDWRKDIGSDFF-NRFANRHFSA-N	417.465	3.548	30	40	HHEB	
N#Cc1cccc(C(=O)N2CCC3(CC2)OCC[C@H]3CCOCc2ccccn2)c1	575405089	RXMUSOKDAMNNIX-OAQYLSRUSA-N	405.498	3.571	30	40	HHEB	
COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)O)c(OC)c2)cc1Br	13350650	GKVYNHIFOMLDNP-ZZXKWVIFSA-N	421.243	3.826	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C(\C#N)c2nc3ccccc3s2)c1	5524649	WPOXZUYLSTUYLE-HAVVHWLPSA-N	413.528	3.667	30	40	HHEB	
C#CCOC(=O)c1ccc(OCc2ccc(I)cc2)c(OC)c1	226360887	JUFZLOSLQBNZRP-UHFFFAOYSA-N	422.218	3.669	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nc2c([nH]c3ccccc32)c1=O	16837381	QLQOJUAYMUQMNY-UHFFFAOYSA-N	420.494	3.803	30	40	HHEB	
Cc1cccc(NC(=O)CSc2nnc(/N=C(\O)CN3CCCCC3)s2)c1	19830910	GQUAOZJZXXPBRM-UHFFFAOYSA-N	405.549	3.651	30	40	HHEB	
CC(C)c1c(C#N)c(N)nc(SCC(=O)Nc2ccc(C(F)(F)F)cn2)c1C#N	215706762	UQYMFFNLHZPHLN-UHFFFAOYSA-N	420.420	3.675	30	40	HHEB	
O=C1C[C@@H](c2cc(Br)ccc2F)C2=C(O1)C(=O)c1ccccc1C2=O	100209237	RHWMOAZFJLMXNC-ZDUSSCGKSA-N	401.187	3.952	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(OC)c1O	1201430	OOSYABFYVLRVGE-XDHOZWIPSA-N	420.465	3.919	30	40	HHEB	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC	3585732	YTVOQXOJTKBBEY-CQSZACIVSA-N	413.543	3.832	30	40	HHEB	
CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(F)(F)F)cc1	4476385	NBAPWIVJUAPFSR-HNNXBMFYSA-N	411.376	3.828	30	40	HHEB	
COc1ccc(-c2cc(=O)[nH]c(/N=C(/N)Nc3cccc(C(F)(F)F)c3)n2)cc1	17082628	DOMAIWOPLSYSHG-UHFFFAOYSA-N	403.364	3.523	30	40	HHEB	
CCOC(=O)/C(=N\Nc1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1	33343427	GYWCVXGIRSIJFH-LTGZKZEYSA-N	416.894	3.705	30	40	HHEB	
CCN(CC)CC1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	58296479	INLDDEXLIGTWHQ-UHFFFAOYSA-N	402.608	3.881	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	170233607	LMQQTAXZCSJKAI-FQEVSTJZSA-N	424.453	3.988	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3)n2)cc1	223681754	OYPNTLWUOIZTMD-UHFFFAOYSA-N	406.467	3.588	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc(F)cc1	409345262	KWHYHLZVICMYPQ-UHFFFAOYSA-N	400.454	3.965	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	864426	UOLIKBJHMRSSJQ-UYAOXDASSA-N	422.437	3.661	30	40	HHEB	
CN(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1355060	NCIGVEMGFZROBL-UHFFFAOYSA-N	420.494	3.674	30	40	HHEB	
CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)c(Br)c(Cl)c1O	4675925	PSBPYLQLAIDDEM-NASOFASHSA-N	405.701	3.739	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)c(OCc2ccccc2)c(OC)c1	8779567	ISPMDZZDOYMQCO-SRZZPIQSSA-N	422.348	3.855	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(C)cc4)CC3)o2)cc1	12418398	GANXWZJYZCYBCB-UHFFFAOYSA-N	416.481	3.883	30	40	HHEB	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1	13804147	ZFOQTPPUNPWYRD-VJBWXMMDSA-N	409.445	3.605	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1	102703017	ZKBHCRVRBNQCTJ-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
CCCCN1C(C)=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc21	226094923	NMEWEMQXMIGLIC-UHFFFAOYSA-N	410.499	3.732	30	40	HHEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccc(F)cc3)C2)c1	5437529	WODRDHWSOIYNGS-FXAWDEMLSA-N	413.452	3.786	30	40	HHEB	biogenic,in-vitro
Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20438763	LIUGBRWBMQAABB-QFIPXVFZSA-N	422.525	3.922	30	40	HHEB	
CCOC(=O)[C@@H](NC(=O)c1cccc(C#N)c1)c1c(C)nn(-c2ccc(F)cc2)c1C	40052591	GHWBBPISXVFFNJ-NRFANRHFSA-N	420.444	3.534	30	40	HHEB	
O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	100129831	LHALXNPAORUJLM-SMDDNHRTSA-N	418.371	3.774	30	40	HHEB	
CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1	101650698	BXLDYYYTQNFDRS-UAFUQJIBSA-N	412.471	3.747	30	40	HHEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1	222852141	GBXKQUAUWAHFGP-UHFFFAOYSA-N	411.527	3.741	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1	226693902	SMXYZILQXMJANA-DBQMJMBUSA-N	416.477	3.805	30	40	HHEB	
O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(O)c1	408749348	NNNIIAOIZWKYPU-RIYZIHGNSA-N	422.247	3.888	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	1092970	TXIYWLPFZMIPQM-ZCOIRKDISA-N	418.452	3.698	30	40	HHEB	
COc1cc2nc(CSc3ccc(Cl)cc3)n(CC#N)c(=O)c2cc1OC	3305202	RYXYCLDLMHEREI-UHFFFAOYSA-N	401.875	3.883	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1	4248574	RXQDKAMSLMUGBJ-CZQLGGELSA-N	416.433	3.861	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccs1	17045950	WYXQFKYNBUVMLY-GOSISDBHSA-N	401.484	3.680	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1	6800791	IBBGFSAMCNKIPO-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(Cl)cc1	19882166	NYEFYIIQNYNEMR-LJQANCHMSA-N	413.905	3.655	30	40	HHEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(Br)cc1O	409040753	UKPTXONKOXBCRW-YQLNASGTSA-N	413.087	3.877	30	40	HHEB	
C=CCN1CCN(C(=O)CC)C[C@@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391011	KJGOPOMDSIGNTH-JOCHJYFZSA-N	406.526	3.788	30	40	HHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@H]1CCCO1	19138666	JODKTIAQQPYTOH-DYESRHJHSA-N	407.466	3.761	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2ccccc2Br)sc2c1CCC2	1917345	JYZRAHCFELFTND-UHFFFAOYSA-N	405.273	3.666	30	40	HHEB	
COc1ccc(Cl)c2sc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)nc12	5256750	NKKZAFNTDJHVNK-UHFFFAOYSA-N	412.902	3.792	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccccc1[N+](=O)[O-]	6186953	QLPTVHMEVBTYGL-AWEZNQCLSA-N	412.471	3.601	30	40	HHEB	
COc1cc(-c2ccc(/C=C3\S/C(=N/C(C)=O)NC3=O)o2)c(OC)cc1Cl	6692534	GQOIAHDFTNRHGW-SOFYXZRVSA-N	406.847	3.724	30	40	HHEB	
COc1ccccc1NC(=O)c1ccccc1NC(=O)COc1ccccc1C#N	7758127	XQEPJNIIFKOLIB-UHFFFAOYSA-N	401.422	3.837	30	40	HHEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12390155	NGQHZQFTBUREEW-ACJLOTCBSA-N	422.466	3.897	30	40	HHEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccccc3Cl)CC2)o1	12418483	MKXNEXLQKXWGDT-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(C)cc1	13843562	IGOASJXECFEQFW-GTFONSFASA-N	416.499	3.981	30	40	HHEB	
Cc1cc(C)c2c(NC(=O)c3ccc(C#N)cc3)c(C(=O)N3CCOCC3)sc2n1	14094583	HGKRJAYHGNQGTQ-UHFFFAOYSA-N	420.494	3.510	30	40	HHEB	
N#Cc1ccc(OCCOC(=O)COc2ccc(Cl)cc2Br)cc1	22157281	ZPQACIFLWWYNOW-UHFFFAOYSA-N	410.651	3.975	30	40	HHEB	
N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(CCc2ccncc2)CC1	28405518	ZXFNYICHGIVFHF-UHFFFAOYSA-N	423.904	3.538	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635038	PFKYVHYBKCYXGX-IEFMBFDVSA-N	421.371	3.785	30	40	HHEB	
N#C[C@]1(C=O)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	218235227	MRDFWYMRTIBDEI-BBWFWOEESA-N	424.703	3.751	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(CC)cc1	218404424	YUCMAZXRPOYQLN-ZJOUEHCJSA-N	417.914	3.915	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225091805	JLFAMYHPZZXEFC-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408785215	ZZUPZZWHZWOVNY-LDADJPATSA-N	406.438	3.543	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OC(C)C	409094034	CLIKLDVNTKMIPD-DJKKODMXSA-N	409.240	3.994	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1	5347284	VGHKNEYUCUDLJC-SFHVURJKSA-N	414.421	3.924	30	40	HHEB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1cccc(Cl)c1	8492596	GQQKSMWIFPKVPZ-UHFFFAOYSA-N	405.907	3.591	30	40	HHEB	
COCc1c(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)sc2cccc(F)c12	9244943	KCLBWUFZFDHMMM-LLVKDONJSA-N	418.471	3.985	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1S(=O)(=O)N1CCCC1	40284694	ZWALBSXYASRIMN-UHFFFAOYSA-N	412.471	3.511	30	40	HHEB	
CCn1c(SCC#Cc2ccc(Cl)cc2)nc2cc(S(N)(=O)=O)ccc21	72313687	WDQYLECZYNDSBT-UHFFFAOYSA-N	405.932	3.501	30	40	HHEB	
C/N=C1\S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1C	100201397	DLUJJCMQZMHANL-ZIKOHYJISA-N	412.467	3.504	30	40	HHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@@H](C#N)[C@@H](c2ccc(Cl)cc2)N3)cc1	102330952	FSKXIBGIJJMARP-DOTOQJQBSA-N	421.844	3.665	30	40	HHEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(F)cc1	102663781	YRRVLPJRIFFFJA-INIZCTEOSA-N	419.412	3.575	30	40	HHEB	
N#Cc1ccccc1Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	254405943	GIYYCLPFHQQRRU-WDIJOQRFSA-N	420.472	3.702	30	40	HHEB	
CCOc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(C#N)cc3)C2=O)cc1	409103380	WFVVXRCYPNURHS-WOJGMQOQSA-N	407.451	3.632	30	40	HHEB	
CCCCCCC[C@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O	101662593	ZECJCMDAOHWMFP-FQEVSTJZSA-N	409.914	3.958	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc(Cl)cc2)N2NN=NC2=N1	1417473	MPSGRAXLKVXQBR-QGZVFWFLSA-N	409.833	3.557	30	40	HHEB	
C=CCNc1nc(C(=O)OCC(=O)Nc2nc(C)c(Cl)cc2Cl)cs1	7986401	UIRWOSRNBMVNJM-UHFFFAOYSA-N	401.275	3.547	30	40	HHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1OC	2231230	DIZLLAPKYVRWFF-UHFFFAOYSA-N	400.529	3.856	30	40	HHEB	
C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCC4)o3)cc2)C1	36627850	MIYCZJRUCDKFBC-INIZCTEOSA-N	414.531	3.624	30	40	HHEB	
N#Cc1ncn(CC(=O)N(Cc2ccccc2)c2nc(-c3ccc(F)cc3)cs2)n1	14143630	YZDARLHUSJHKOC-UHFFFAOYSA-N	418.457	3.646	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl	408798520	JBDVCFARAKDXFG-XNTDXEJSSA-N	415.232	3.672	30	40	HHEB	
N#Cc1cc(Cl)ccc1-n1ccc(NC(=O)CCCc2ccc3c(c2)CC(=O)N3)n1	543927792	AJVYMQQIMLAHII-UHFFFAOYSA-N	419.872	3.853	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634713	JBLMBSLTDCBJNC-QEFAFFRZSA-N	421.371	3.641	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O	35183268	NMWWWHFZAPVKAZ-IBGZPJMESA-N	415.405	3.620	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1ccccc1OC	9540491	SOEXWSLBFSMRAS-UHFFFAOYSA-N	420.498	3.747	30	40	HHEB	
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)Nc1ccc(Cl)cc1)C(N)=O	13756666	BKUGZTTXHVAMHL-RGEXLXHISA-N	405.775	3.730	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	100902428	SCCVBVDBZZPXOQ-JROKQLJMSA-N	420.943	3.564	30	40	HHEB	
COc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2C(C)C)cc1	2637544	QORXPMMVTVRELU-HXUWFJFHSA-N	401.536	3.681	30	40	HHEB	
CC(C)(C)c1ccc(/C(N)=N/OC(=O)c2cnc(Cl)nc2C(F)(F)F)cc1	4280928	NEEFVULJSLJHNH-UHFFFAOYSA-N	400.788	3.924	30	40	HHEB	
C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3cccc(F)c3)C2=O)c2ccccc21	4711403	CNIYJALLARJXMF-WQRHYEAKSA-N	405.454	3.798	30	40	HHEB	
O=C(C[C@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1ccc2ccccc2c1	8516773	RSYNMHGWHFNWKU-HXUWFJFHSA-N	403.507	3.999	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)c1	8772151	RJSGUTSUGJLROV-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2cccc(Cl)c2Cl)cc1	14190583	HTDCQDGOOZDAQG-UHFFFAOYSA-N	413.326	3.730	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729799	PPHOPISPXVBLJN-CQSZACIVSA-N	422.533	3.756	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	59959570	FREMRZOXODUASZ-QADUPLGGSA-N	415.453	3.757	30	40	HHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(Cl)c1OCC(=O)O	408533390	YKHBXQOMPMRLJB-DHDCSXOGSA-N	418.858	3.704	30	40	HHEB	
C/N=C1\S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)N1C	409391119	HIZDJEVXPJMJER-PJVJRFQASA-N	409.467	3.601	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(CC)cc2c1=O	641504	OQPKDGHGLJVEQM-UHFFFAOYSA-N	415.540	3.946	30	40	HHEB	
O=c1c2cc(Sc3ccccc3[N+](=O)[O-])sc2ncn1/N=C/c1ccccn1	3191158	XOAUUADUOARLHR-UFFVCSGVSA-N	409.452	3.795	30	40	HHEB	
COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCc1ccc(C(C)(C)C)cc1	4422813	BARGGFRRSPBYCG-ZMOGYAJESA-N	421.501	3.804	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccnc2)c1	5408600	FZTGHKGYXKNMOX-FQEVSTJZSA-N	404.422	3.852	30	40	HHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)NN1C(=O)NC2(CCCCC2)C1=O	9172117	YVOPNHSYMCIAGO-UHFFFAOYSA-N	420.494	3.609	30	40	HHEB	
C=C(C)Cn1c(=O)n2nc(-c3cccnc3)nc2c2c3c(sc21)COC(C)(C)C3	13727531	MGHAGUVQGVREBP-UHFFFAOYSA-N	407.499	3.595	30	40	HHEB	
Cc1cccc(NC(=S)N/N=C2/C(=O)Nc3cc(Br)c(C)cc32)c1	18037906	USRZPKUBXSZLEE-UHFFFAOYSA-N	403.305	3.709	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cc(F)ccc1F	32777058	LRUWVNBDRGRWBO-UHFFFAOYSA-N	421.517	3.502	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	409140138	DXRWLCATDPKFOP-HHIGOXTDSA-N	423.428	3.821	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccc(OC)cc3)cc21	8959625	YDCAZAAJAKHACO-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1	102506580	DNTGQYHQLDOBNF-JBCNATCCSA-N	407.466	3.710	30	40	HHEB	
CC1=C(C(=O)CC(=O)C(=O)NC2C3CC4CC(C3)CC2C4)Sc2ccccc2N1	102934339	IAYLXAZUBSDEJC-UHFFFAOYSA-N	410.539	3.905	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)C)=C1/N=C(NC(=O)c2cccc(Cl)c2)c2ccccc21	2888414	WVRWIYMPIWOANH-HNENSFHCSA-N	410.857	3.782	30	40	HHEB	
Cc1ccc(C(=O)ON2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	1383898	GJMWAFKGRXSBKU-BBITVKMKSA-N	409.441	3.959	30	40	HHEB	
COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	3360925	AVMYYLRGBAKZGJ-AWEZNQCLSA-N	412.511	3.868	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccccc2)CC1	2394315	PORGIFNWOYDBJA-FQEVSTJZSA-N	406.511	3.905	30	40	HHEB	
CCCc1n[nH]c(SCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)n1	11034168	XMVZSEJUEZSRJX-UHFFFAOYSA-N	424.530	3.776	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1	408771505	HKZYUAONBGZJOL-FSJBWODESA-N	411.845	3.947	30	40	HHEB	
N#Cc1c(CSc2nnc(-c3ccc(OC(F)F)cc3)n2N)cn2ccccc12	14728714	AOJZZMCPBXQGBI-UHFFFAOYSA-N	412.425	3.677	30	40	HHEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6781950	UKPBGRTUXLCSSS-WOOAAIBNSA-N	414.527	3.519	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(C[C@@H]2CCCO2)c1C	8215876	YFMZPGADBHBDLQ-HNNXBMFYSA-N	409.515	3.763	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	19237442	CLBORIIZGDOKLK-HSZRJFAPSA-N	420.553	3.714	30	40	HHEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)c(OC)c1OC	20610949	IENQWHPAGOGTEC-UNOMPAQXSA-N	411.454	3.630	30	40	HHEB	biogenic
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1	24099091	PPCRIEKOSQTJSE-KSFYIVLOSA-N	423.513	3.693	30	40	HHEB	
COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3cccc(C#N)c3)n2)cc1F	98211434	QKVUCKPCQSTSBY-UHFFFAOYSA-N	417.400	3.863	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C(C)C)C(=O)NC1=S	223563688	SWTMQJDGJGIIPI-BRYHAGSVSA-N	411.571	4.000	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(O)c(Br)c2)C1=O	409049861	YHEZNLUMXWVIED-UXBLZVDNSA-N	417.078	3.587	30	40	HHEB	
Cc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)cc2)c(Br)c1	409235968	QWBBFKJKPHXFFI-XKZIYDEJSA-N	417.303	3.746	30	40	HHEB	
CC1=C[C@]2(C)C=C(C)[C@@H](C)C[C@]23OC(=O)C(=C2C=CC(=C[C@H](O)CC=C1)CO2)C3=O	2048392598	SWMOMSBFRQXQAA-YCTPLJLOSA-N	408.494	3.878	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1	1104800	BFRSVXFGAHNYNC-NSHDSACASA-N	413.524	3.643	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@@H](c2ccco2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	5976467	BVOOUEWQWSAGKB-XUJKJYMVSA-N	404.466	3.946	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1	6694028	BWYSYMNGUOVXTR-OAQYLSRUSA-N	416.433	3.882	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCO3)sc2c1CCC2	8229998	DXHODCGRRGGFFQ-KRWDZBQOSA-N	409.511	3.655	30	40	HHEB	
Cc1c(C(=O)O)sc(NC(=O)COc2ccc(C(=O)c3ccccc3)cc2)c1C#N	9048748	SHJDBJZTYMEFDQ-UHFFFAOYSA-N	420.446	3.875	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O	19137963	ZNIPVWPGFPDHOK-NRFANRHFSA-N	416.433	3.887	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	20082661	KGWHXPZTOZYKTE-HXUWFJFHSA-N	423.469	3.515	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc(OC)c(C)c2)cc1)S(C)(=O)=O	224890357	LRYZINYJXPTIQR-FQEVSTJZSA-N	416.543	3.837	30	40	HHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	408719664	OUJPOYIXANPVSU-FOKYUWANSA-N	416.477	3.805	30	40	HHEB	
Cc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1C	2220990	FIANHFIJIWCTLN-JHGXHUTESA-N	411.483	3.592	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1	2484758	SIOPCGHDKXUKPM-MRXNPFEDSA-N	421.316	3.829	30	40	HHEB	
COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCCC3)cc1	4135013	DBBNKUURCSUUJZ-UHFFFAOYSA-N	413.524	3.802	30	40	HHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1	5347704	GBMYVSKHMSYYIT-HXUWFJFHSA-N	416.437	3.704	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc(C)c(C)c2c1=O	5931782	UADXVMMZPVEUCH-UHFFFAOYSA-N	410.524	3.790	30	40	HHEB	
COc1ccc(CCNC(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1OC	6719700	XKNVINFRPZIFLO-UHFFFAOYSA-N	415.515	3.852	30	40	HHEB	
COc1ccc(Br)cc1/C=N/n1cnc2sc3c(c2c1=O)CCCC3	8826771	UVUWMDBGAQALCX-ZVBGSRNCSA-N	418.316	3.990	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2)cc1	18155789	OXVDZJSMELHLSB-RDTXWAMCSA-N	424.884	3.824	30	40	HHEB	
O=S(=O)(/N=C(\O)c1ccc(Cn2cccn2)cc1)c1cccc(C(F)(F)F)c1	42315895	PQSCMMLFUXDDBT-UHFFFAOYSA-N	409.389	3.644	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1	102879428	BLNSJFQATRYDIB-ZTIZWFJRSA-N	407.466	3.604	30	40	HHEB	
C=CCN1C(=O)N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O	409145784	RMJSTNIXICGDFL-ZROIWOOFSA-N	418.203	3.696	30	40	HHEB	
CCCCCN1C(C(=O)c2ccccc2)=C(NC(C)=O)c2ccccc2S1(=O)=O	2394085	QIXQWLYWBXGDON-UHFFFAOYSA-N	412.511	3.569	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1	6813180	YQXBUCFOYKTONZ-TZIWHRDSSA-N	407.466	3.761	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccno2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015233	HEDAAPIQMVVIKO-JOCHJYFZSA-N	415.493	3.671	30	40	HHEB	
Cc1ccc(C[C@H](C#N)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1	48355182	CIUNWMBKNPFMJL-LJQANCHMSA-N	404.539	3.997	30	40	HHEB	
O=S(=O)(c1ccc(N/N=C2\CCSc3ccc(F)cc32)nc1)N1CCCCC1	57673937	YWVGHQISOYEJGR-OQKWZONESA-N	420.535	3.707	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(Cl)cc2)cc1	102798647	HDONFKKYDJGPIR-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OCC)c1OC	408768584	HHWUFGJBQNPBNZ-CPNJWEJPSA-N	420.465	3.797	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OC	409090154	LQYLQYJBGQPLHE-ATTDUZETSA-N	423.943	3.741	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc3c(c2c1=O)CCCC3	719366	LTUBNVQHVAKTGT-UHFFFAOYSA-N	417.600	3.873	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1	4700872	MOBNREDNNBKCCB-SLNYWTKHSA-N	401.463	3.815	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	5800548	BWNHKSMMODOHDZ-SFHVURJKSA-N	405.366	3.674	30	40	HHEB	
N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961531	KAAOMGARMCRBBW-MOPGFXCFSA-N	407.433	3.890	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1cc(OC)c(O)c(OC)c1	20633301	ASXWCCATCHNYMC-HXUWFJFHSA-N	421.453	3.777	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@H](C)c1ccc(-c2ccccc2)cc1	40115161	CROHBFIQWOMXMR-OAHLLOKOSA-N	411.465	3.702	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)OCCCS(=O)(=O)c2ccccc2)c1C#N	40153102	LVIIDZANPIUOBX-UHFFFAOYSA-N	416.524	3.573	30	40	HHEB	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O	58900544	RBQSGSCQBOIWOZ-FBCYGCLPSA-N	400.269	3.682	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102880031	HPYVSIRYOYZSTL-LFVOPCPISA-N	404.378	3.810	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	224903512	KVVBHWFVTDYMLG-UHFFFAOYSA-N	416.499	3.511	30	40	HHEB	
C=CCOc1ccc(NC(=O)C2(C3(C(=O)N4CCOCC4)CC3)CC2)c2ccccc12	225927305	JMMYZJXNHLUZOD-UHFFFAOYSA-N	420.509	3.762	30	40	HHEB	
COc1ccc(OC)c(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c1	408932938	FUQSZIHBZVQDLB-ZSMCLDEPSA-N	412.467	3.944	30	40	HHEB	
CCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409001019	OLZJPDKWENDULF-WOJGMQOQSA-N	402.367	3.703	30	40	HHEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Cl)c2)C2=C1CCCC2=O	409065803	NJHFELCKDVTMSV-UHFFFAOYSA-N	415.873	3.934	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)c1OC(C)(C)C	409405511	OCNNLQYLULHPGL-MGBSGCIJSA-N	402.878	3.667	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(Cl)cc1	32777024	BDDJDHGZMWHTCF-UHFFFAOYSA-N	419.982	3.877	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1	102430014	ZINSOJHKNWVOPZ-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1	102539830	QYWKNEJRTHUVMX-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1	3525465	LWFINWABYAEZHQ-IRXDYDNUSA-N	412.511	3.582	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1	4041691	KGSRYONJPVVFMH-OAQYLSRUSA-N	416.433	3.882	30	40	HHEB	
CCCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)NC1=S	409078848	IKQPQFMPOFKXQS-WQRHYEAKSA-N	407.495	3.613	30	40	HHEB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1NC(=O)c1ccco1	6478272	POOLTKFHAQXBPB-UHFFFAOYSA-N	403.394	3.508	30	40	HHEB	
Nc1nc2n(n1)[C@H](c1ccnc3ccccc13)C1=C(C[C@H](c3cccs3)CC1=O)N2	18200404	MUHHNGYNAIUPLV-FKIZINRSSA-N	414.494	3.886	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)c1	4987484	KFLKJPQLBMDJKL-KXBFYZLASA-N	407.466	3.717	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	36638735	LUCZYDVMLBBAGU-DOWBCWJZSA-N	421.371	3.641	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015198	ZJCPYNBAWYEERP-RPWUZVMVSA-N	418.537	3.548	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1	4742230	IJXZRPGPNNLOHZ-VEVIJQCQSA-N	401.509	3.603	30	40	HHEB	
CCn1c(-c2c(N)n(Nc3ccccc3)c3nc(C#N)c(C#N)nc23)nc2ccccc21	952336	XAVDFXGHQQDISC-UHFFFAOYSA-N	419.452	3.669	30	40	HHEB	
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1	2313112	ACBKTIQMPATCTA-FQEVSTJZSA-N	413.525	3.976	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1	5274254	OVINKXATWSISSM-CQSZACIVSA-N	422.533	3.756	30	40	HHEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1cccc(C)c1	9553854	TUNAAWACYHTCOH-UFFVCSGVSA-N	422.348	3.902	30	40	HHEB	
Cc1cc(C(=O)CCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C)s1	15127521	AJMWJBQFBUOWCK-UHFFFAOYSA-N	416.474	3.957	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1	15952623	DUEWDAIHBSLVJT-HXUWFJFHSA-N	415.449	3.967	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccncc1	17886411	WEXIASGFPKBDOY-NRFANRHFSA-N	424.497	3.650	30	40	HHEB	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)Nc2cccc(OC)c2)C=C1C	30881401	QBCJUUVHPNLWRO-IPJJNNNSSA-N	411.546	3.811	30	40	HHEB	biogenic,in-vitro
Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCc3ccccc3)nc2c1	35292310	GTZIBBLKJKIFOI-UHFFFAOYSA-N	403.555	3.842	30	40	HHEB	
CC1CCC2(CC1)NC(=O)N(/N=C/C1=Cc3cc(Br)ccc3OC1)C2=O	84689531	BUPBAAPYXLMFPZ-UFFVCSGVSA-N	418.291	3.711	30	40	HHEB	
CN1[C@@H]2CC[C@@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2	103796460	QPEIKJIDTSNFJH-OIKOCKQVSA-N	403.434	3.657	30	40	HHEB	
CCOc1ccc([C@@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	4995959	BKQCVAYICJIEKI-OSZJIOELSA-N	406.442	3.603	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C#N)c1C	2737725	HWOATWVCOFKHAY-MDZDMXLPSA-N	412.471	3.970	30	40	HHEB	
COc1ccc(OC)c(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1	59514426	GXJRMYRBPYYKKB-HZHRSRAPSA-N	419.489	3.679	30	40	HHEB	
N#Cc1c(NC(=O)CCN2CCN(c3ccc(O)cc3)CC2)sc2c1CCCCC2	57293348	HDZJDFFHSJJUTC-UHFFFAOYSA-N	424.570	3.745	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1	17920166	GDYUIZLTOYPPHD-HXUWFJFHSA-N	413.445	3.838	30	40	HHEB	
O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N/OCc1ccc(C(F)(F)F)cc1	5668836	ZCXFSGQWTAFNFC-HCNWKISDSA-N	416.399	3.923	30	40	HHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)o1	408590900	RHXWUZQQCCLNRV-KEWMMQSOSA-N	412.449	3.582	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2F)cc1	40134716	IUYQUSWDYCPJOF-XLNRJJMWSA-N	409.870	3.544	30	40	HHEB	
COc1ccc(N2C(=O)C[C@H](S/C(=N\C#N)Nc3ccccc3)C2=O)cc1Cl	113482626	KEZPZIGMXWBWKS-INIZCTEOSA-N	414.874	3.663	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3c(C)cccc3C)nnc12	3312520	FDNPPAUDWYPDJX-UHFFFAOYSA-N	419.510	3.578	30	40	HHEB	
CCOC(=O)c1ccc(N(CCC[C@@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1	4974285	HJADHTACGCOQFN-LJQANCHMSA-N	403.500	3.546	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1	26456961	RXBZWOPNZDTMBL-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	1092971	TXIYWLPFZMIPQM-ZOVQAKDCSA-N	418.452	3.698	30	40	HHEB	
N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl	26780186	ZDEHRRDOFWNABC-UHFFFAOYSA-N	404.879	3.640	30	40	HHEB	
C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1	4943715	XRRDDSPVAQMXHQ-UHFFFAOYSA-N	423.469	3.899	30	40	HHEB	
C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21	18322375	CJYPAACHDZZHAQ-UHFFFAOYSA-N	416.510	3.991	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1	19770139	RWXXNOBIUKOFAW-GAJHUEQPSA-N	419.477	3.935	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)cc1	218523034	JVDVZUAMQCFMDO-UHFFFAOYSA-N	420.918	3.942	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCc3cccc(F)c3)CC2)nc2ccccc21	12116506	SXJSDKWOEGHTBQ-UHFFFAOYSA-N	406.505	3.937	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc(OCC)c1OCC	205695103	NLBUTEGYDWUASJ-SFQUDFHCSA-N	419.499	3.812	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@H]3C)C(=O)NC1=S	208261032	HZZBBNPXEILBPL-CDCQXCROSA-N	417.962	3.875	30	40	HHEB	
O=C1/C(=C/Nc2cccnc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21	20575820	HRAGRJDHLBQNRX-BOPFTXTBSA-N	415.471	3.768	30	40	HHEB	
Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)OCC(=O)Nc1ccccc1C#N	3280784	QXOITWGKAQEACK-UHFFFAOYSA-N	422.872	3.869	30	40	HHEB	
Cc1nn(CC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)c(=O)c(C#N)c1C	7385408	KNWXHLUIEVRVBS-FQEVSTJZSA-N	416.506	3.612	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnnn1-c1ccccc1	12854330	ZDCKTRDKBSAGOC-UHFFFAOYSA-N	419.514	3.620	30	40	HHEB	
CN(C)/C=C(\C=N\OCc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1	12861173	ALCCWWDVKAQWEQ-NDNPDCFHSA-N	402.838	3.835	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@@H](C)Cc3ccccc3Cl)ccc2c1=O	40112079	UDVFOVPNPLUOAO-ZDUSSCGKSA-N	413.930	3.886	30	40	HHEB	
CCOC(=O)c1cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1C(=O)OC(C)(C)C	200808166	KOEGHRFZFQBVRR-UHFFFAOYSA-N	415.295	3.900	30	40	HHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)c(C)c1	260752583	YYALKCWGVIPFNY-IBGZPJMESA-N	411.527	3.523	30	40	HHEB	
N#Cc1ccc(CN2CCC[C@@H](COc3ncc(Br)cn3)C2)c(F)c1	1775995069	YHEHZDGMXXAJIN-CQSZACIVSA-N	405.271	3.541	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	4312175	NEEBPSMKJOHBIB-HKUYNNGSSA-N	413.857	3.803	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	4422712	WEKPZBSLSARHKC-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccccc1	4567684	CQLBYMWEUZXSQN-RABLAQOOSA-N	414.508	3.542	30	40	HHEB	
Cc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1Cl	4945445	XSDXVRMPTYSKIP-UHFFFAOYSA-N	405.888	3.860	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1	7790236	TWXBZHQARRKBBI-NRFANRHFSA-N	408.531	3.908	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)COc2ccccc2Cc2ccccc2)n1	9244716	VESOIRFHQFPITG-LJQANCHMSA-N	420.490	3.841	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O	9702187	BSJKGUYQIYPRNB-NGVVTVSOSA-N	421.493	3.799	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC	13482302	AZSRKVIHKAFTKV-ZTHZXAOBSA-N	422.481	3.935	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1	13552166	UOJRZGJIUWEXEB-MNUWJXFPSA-N	406.920	3.742	30	40	HHEB	
Cc1c(/N=C\c2ccc(N(CCC#N)CCC#N)cc2)c(=O)n(-c2ccccc2)n1C	18179476	ZOESOGSBSIEMBN-IMRQLAEWSA-N	412.497	3.869	30	40	HHEB	
Nc1nc2n(n1)[C@H](c1ccnc3ccccc13)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18200407	MUHHNGYNAIUPLV-MPBGBICISA-N	414.494	3.886	30	40	HHEB	
CCN(CCC(=O)Nc1sccc1C#N)CC(=O)Nc1cc(Cl)ccc1C	23218077	PBVGICCQWFJHHP-UHFFFAOYSA-N	404.923	3.871	30	40	HHEB	
CC[C@H]1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1	23479858	QFEBPVPXADBZHT-AWEZNQCLSA-N	420.517	3.549	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1	35040866	UQHBOYVICPJFBO-QGOAFFKASA-N	410.520	3.727	30	40	HHEB	
COc1cccc(-n2c(C)cc(C(=O)[C@@H](C#N)c3nnc4n3CCCCC4)c2C)c1	54726837	BSAZQKJQQFUTQI-HXUWFJFHSA-N	403.486	3.911	30	40	HHEB	
Cc1cccc2c(N(C)CC(=O)N3c4ccccc4NC(=O)C[C@H]3C)c(C#N)cnc12	84230212	OHDQLWYEPKSCTB-MRXNPFEDSA-N	413.481	3.615	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2cccc(C)c2)n(C)c1=O	97954577	DRUGLMXBTLXFEY-GOSISDBHSA-N	423.561	3.963	30	40	HHEB	
CCCCCCCCC1OCC(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CO1	102997340	HWIABMVNMUPPNH-UHFFFAOYSA-N	401.481	3.792	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1	408873509	VCJSIMNGCOUWAO-ZMOGYAJESA-N	405.454	3.911	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OC	409217988	RYGHARGAIPGRTK-SFQUDFHCSA-N	405.472	3.640	30	40	HHEB	
O=C1C=C(Nc2cccc(NC3=CC(=O)C(=O)c4ccccc43)n2)c2ccccc2C1=O	1714434	PXDZEORDKIFANN-UHFFFAOYSA-N	421.412	3.518	30	40	HHEB	
CCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2[nH]c(N3CCCCC3)nc(=O)c21	22607023	BBIKJLSCSXIKGG-IBGZPJMESA-N	420.513	3.723	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1	26022863	JAGVSPIPDKYNJE-HMFYCAOWSA-N	401.526	3.823	30	40	HHEB	
CCC(C)(C)[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1	8187022	WWGWBXBRCKQOQX-INIZCTEOSA-N	407.514	3.963	30	40	HHEB	
N#Cc1ccc(NC(=O)COC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1	13141741	LLCHSYRUOJJNHL-UHFFFAOYSA-N	423.432	3.601	30	40	HHEB	
C/C(=N\OCc1nc2c3cnn(Cc4ccccc4)c3ncn2n1)c1ccc(C)cc1	5094173	AFSBQHXXXTXFRY-OGLMXYFKSA-N	411.469	3.772	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl	4749526	XXFWMQDTXKDGBA-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1occc1C	9442222	JGQXBKBCRRVRHK-UHFFFAOYSA-N	418.482	3.558	30	40	HHEB	
C=CCOc1ccc(CN(C)C(=O)[C@@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1	9591733	BDSYMWPMXHTQNF-LJQANCHMSA-N	412.917	3.912	30	40	HHEB	
C=CCN1CCN(Cc2ncc[nH]2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015321	ZLEWNGCJEWOPJW-FQEVSTJZSA-N	406.555	3.827	30	40	HHEB	
CCOc1ccccc1Nc1nnc(SCC(=O)N[C@](C)(C#N)C(C)C)s1	3314883	CNESDHQEANMEQP-GOSISDBHSA-N	405.549	3.827	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccs1	6785089	FMFSCUMSIHNYPZ-GHNGSUTGSA-N	402.516	3.803	30	40	HHEB	
CCCCc1ccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907273	LNWJNKQXTRWWGS-NMQZXRHPSA-N	408.589	3.677	30	40	HHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc3c(c1)OCCO3)Nc1nonc1N2	12390508	JMJFPNHVPNITAX-BLVKFPJESA-N	422.466	3.882	30	40	HHEB	
C=CCc1cc(CN2CCC[C@@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OC)c1OC	12667769	WSWQHBNOMCQREV-LJQANCHMSA-N	421.545	3.745	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(F)cc4)CC3)o2)cc1	39404170	SBJTXZVDWYOTCG-UHFFFAOYSA-N	420.444	3.713	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(O)cc1	102880103	ZPOQONFBLSKBRG-SELCWUDQSA-N	401.846	3.504	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	137578797	RDLJZNUMTRHEIM-AXZDTNPCSA-N	415.486	3.543	30	40	HHEB	
COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Cl)cc(Cl)c3)C2=O)cc1	408528649	BQTYHZKTOYMVSG-HNNXBMFYSA-N	406.225	3.604	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCC3	784805	NMQXLCQFHGBQDD-UHFFFAOYSA-N	411.552	3.541	30	40	HHEB	
CCOC(=O)c1sc2ncn(/N=C/c3ccc(N(CC)CC)cc3)c(=O)c2c1C	2680235	YWSLGPSBMCXKFD-FSJBWODESA-N	412.515	3.672	30	40	HHEB	
CCOC(=O)Cc1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1	3171586	ANXLNQHNDHEPFF-UHFFFAOYSA-N	419.506	3.632	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)cc1	3258961	QAHPNICPGQPIRX-UHFFFAOYSA-N	422.462	3.725	30	40	HHEB	
CN(CCC#N)C(=O)c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1Cl	3265777	MURWZIJVYJPDOZ-UHFFFAOYSA-N	412.298	3.780	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21	9166812	NTWZCSMGOGUUAV-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
COc1cc(/C=C(\Sc2nnc(C)[nH]2)C(=O)O)ccc1OCc1ccccc1C#N	9411183	WARNLKPUMNSSGY-GRSHGNNSSA-N	422.466	3.790	30	40	HHEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(Cl)c3Cl)c2)c1	9440691	PKPJWUPTNFJWFH-UHFFFAOYSA-N	415.232	3.961	30	40	HHEB	
COc1cc(CN(C)CC(=O)Nc2ccccc2SCC#N)ccc1OC(F)F	9741287	GDMDFXBLNVFPNK-UHFFFAOYSA-N	421.469	3.983	30	40	HHEB	
COCC/N=c1\scc(-c2ccccc2F)n1/N=C/c1ccc2c(c1)OCCO2	12658016	GJOLFQZOFMPASC-FRSXJTSWSA-N	413.474	3.556	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015502	ZTKBRASWHCQYRD-DEOSSOPVSA-N	417.553	3.954	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccncc1	19999099	QUGLXIBBMHLJQJ-OAQYLSRUSA-N	407.514	3.619	30	40	HHEB	
C=CCN1C(=O)[C@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1	20677709	CERRYZNFCOZWAY-IBGZPJMESA-N	421.806	3.803	30	40	HHEB	
O=C(/C=C/c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1	21958488	XSFOZALVHOFMSN-VZUFXWRPSA-N	411.932	3.755	30	40	HHEB	
N#Cc1ccsc1NC(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	26457257	WRSKROQTXVAIFS-HNNXBMFYSA-N	423.325	3.968	30	40	HHEB	
C=CCn1c(S[C@@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1	40127460	NCGKWLZAJHZCIK-HNNXBMFYSA-N	419.514	3.969	30	40	HHEB	
CCOC(=O)c1csc([C@H](C#N)C(=O)Nc2ccc(C)c(Br)c2)n1	95453858	LQYPOXMRXSUZDZ-LLVKDONJSA-N	408.277	3.637	30	40	HHEB	
CCCCCCCN1C(=O)C[C@@H](C(N)=O)S/C1=N\c1ccc(C(=O)OCC)cc1	97959680	ANXILHFLJHJWEA-JHGXHUTESA-N	419.547	3.641	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)cc1	220511720	AYVUUKFMMRBDLQ-HXUWFJFHSA-N	402.516	3.743	30	40	HHEB	
CCOC(=O)Cn1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2ccccc21	409038168	OSFUZERPVXSRAJ-HCBMXOAHSA-N	413.293	3.918	30	40	HHEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1	585292797	APCJXGUZDMRDSK-OAHLLOKOSA-N	422.514	3.508	30	40	HHEB	
CN(C)c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC#N)c1	1531384951	PGMNXIWOHMKLJL-WPWMEQJKSA-N	423.476	3.914	30	40	HHEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc(F)cc1	4953163	WAHDVZAPRVNXQO-LNYGYFNRSA-N	409.413	3.668	30	40	HHEB	
Cc1sc2nc(CS[C@@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C	5255025	DCFMEQZSOUIARV-ZDUSSCGKSA-N	404.561	3.566	30	40	HHEB	
N#Cc1c(NC=C2C(=O)NC(=O)NC2=O)sc2c1CCCCCCCCCC2	5789245	DBFMUHHJLSNVJT-UHFFFAOYSA-N	400.504	3.501	30	40	HHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2F)c(Br)c1	6154276	TZPAFDIBONPMIW-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
C=CCOc1c(CN2CCC(O)(Cn3ccc4ccncc43)CC2)cccc1OC	12222692	XJUTYCZJGZITRU-UHFFFAOYSA-N	407.514	3.637	30	40	HHEB	
CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1	13115628	KFHGMDQXMFHRIX-UHFFFAOYSA-N	418.541	3.776	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3sc(C)c(C)c3C(=O)OCC)cc2C1=O	16006751	JFWPGXQPNPNFBE-UHFFFAOYSA-N	412.467	3.576	30	40	HHEB	
Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12	35805428	GLXFNOMDCDMIRL-MYKKPKGFSA-N	400.442	3.888	30	40	HHEB	
C/N=C1\S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1	101167177	PBROJTJDTNHIPA-AFUAZNCYSA-N	400.529	3.657	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	118917407	AQDMZQPKLWZHOB-LXLCUBTQSA-N	400.515	3.596	30	40	HHEB	
O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(F)cc1	2219640	VTSOBCLOIWOWEF-UHFFFAOYSA-N	413.386	3.736	30	40	HHEB	
N#Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCc3ccccc3C2)c1	12797742	ZAGMURKYEHUGOV-UHFFFAOYSA-N	423.519	3.619	30	40	HHEB	
CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccc(C)cc4[nH]3)=C2N)cc1	5182922	QJLZTUFEESJTLB-UHFFFAOYSA-N	418.497	3.935	30	40	HHEB	
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)cc2)n1	6948379	BBKGMPFDKSMUHD-UHFFFAOYSA-N	408.845	3.810	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@@H]2c2cccc(F)c2)cc1	36612994	GOZMORRQXKBHCM-HXUWFJFHSA-N	405.429	3.678	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1	5079441	PYUXGAHSHRXHEY-SNQWNFELSA-N	408.454	3.793	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2	8132288	DMAVFVTVRQUYCE-INIZCTEOSA-N	415.490	3.970	30	40	HHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1	18188516	JIWGPJBRVVFNPO-OAQYLSRUSA-N	408.498	3.615	30	40	HHEB	
C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CCCc1cc(-c2ccc(F)cc2)n(C)n1	40155673	TXSPSZDOBZUMOF-QGZVFWFLSA-N	419.504	3.989	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(N3CCCCC3)o2)cc1S(=O)(=O)N1CCCCCC1	40286777	XHXNKFILVNEYOD-UHFFFAOYSA-N	418.519	3.670	30	40	HHEB	
O=C1N/C(=N/N=C/c2ccc(O)cc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1	1452959	LOZYWJAVMAIMHU-MNPVBQOISA-N	423.466	3.577	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	2379347	FUXFCISUBSEUSS-XHCMJAMOSA-N	416.485	3.586	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(/C(C)=N/OCCOc2ccc(OC)cc2)cc1	8475550	LKVUNHZRPKHHHO-OQKWZONESA-N	420.531	3.545	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1n[nH]c(/C=C/c2ccc(C)o2)n1	12840725	SJRCNGJNUQYDIN-VOTSOKGWSA-N	415.500	3.861	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(Cc3ccccc3)CC2)sc2c1CCCCC2	19359573	QKVSAIRVTZPIGD-UHFFFAOYSA-N	408.571	3.645	30	40	HHEB	
C=CCn1c(COc2ccccc2F)nnc1Sc1ccc(C(=O)OCC)cn1	25493462	MRYNSOKKFXPIQP-UHFFFAOYSA-N	414.462	3.905	30	40	HHEB	
CN(CCC#N)C(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2	33467759	GXGGKRHOVUZRQG-PEZBUJJGSA-N	415.449	3.843	30	40	HHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102861311	VDYSLVIVRNCNHD-BCTIHFFESA-N	413.857	3.646	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3cccc(C)c3)n2)cc1	223671332	YCKGLVIOJNNQKB-UHFFFAOYSA-N	404.495	3.909	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H](C)CC)cc1)S(=O)(=O)c1ccc(OC)cc1	224483132	ONKGUVFXEUJFLN-KRWDZBQOSA-N	416.543	3.600	30	40	HHEB	
CC1=NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2N1CC(C)C	226095094	PJJAVQPIFNFRII-UHFFFAOYSA-N	410.499	3.588	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Br)c3)o2)C(=O)NC1=S	408903781	YZDPXMWMDPOSHB-GXDHUFHOSA-N	417.284	3.522	30	40	HHEB	
Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(F)cc1	2207351	CMZKHUMWDGEKLN-LGJNPRDNSA-N	416.460	3.860	30	40	HHEB	
CCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3292910	UQDCOINWWJCMBP-UHFFFAOYSA-N	406.511	3.845	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)cc2OC)c1	4987341	CFVGJLDTGHQKGN-DNVCBOLYSA-N	407.466	3.717	30	40	HHEB	
CCOc1ccc(/C=N/NS(=O)(=O)c2ccc(CC)cc2)cc1Br	6709668	XUGMYAFBNVSCRS-XDHOZWIPSA-N	411.321	3.723	30	40	HHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1OC	18219474	SZUXSPDFLHFXPC-KRWDZBQOSA-N	400.504	3.675	30	40	HHEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2)C1	19014218	RAAAYGDEBXODIY-MHZLTWQESA-N	409.533	3.933	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1	20133498	KCBFBWRFVMJJLT-OAQYLSRUSA-N	404.466	3.963	30	40	HHEB	
CC[C@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	36627742	PXJQRVSUFSKZHB-HNNXBMFYSA-N	402.520	3.988	30	40	HHEB	
C#CCOc1ccc(CN2CCC[C@@H](c3nnsc3-c3cc(C)no3)C2)cc1OC	72396694	NZDKSCXNQCNYHX-QGZVFWFLSA-N	424.526	3.902	30	40	HHEB	
CN/C(=N\c1ccc(OC)cc1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	102437137	NNFIMWGPRBNWFI-MRXNPFEDSA-N	403.891	3.621	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102578748	XQJIRJHSTSEWRV-LFVOPCPISA-N	404.378	3.810	30	40	HHEB	
O=C(C1=C(C(F)(F)F)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	102904763	BBSXZQIECKYMRH-AWEZNQCLSA-N	407.373	3.813	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218404352	YUCMAZXRPOYQLN-SVFBPWRDSA-N	417.914	3.915	30	40	HHEB	
COc1ccc(Cl)cc1-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	222352847	FCKNAXNOFQGRPP-WZWCYWAZSA-N	422.868	3.996	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccc(C)cc3)n2)cc1	223673479	OIKMOQJPPNAUQU-UHFFFAOYSA-N	404.495	3.909	30	40	HHEB	
CCCOc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C#N	225770965	HCBGXSXTIASCFE-UHFFFAOYSA-N	409.442	3.942	30	40	HHEB	
COC(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1	409008146	UQQSHFWIOIMGCG-RGVLZGJSSA-N	410.342	3.996	30	40	HHEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccc(F)cc1	409069720	VRMSZWHBYVGLKF-UHFFFAOYSA-N	414.429	3.871	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1	409282558	HHXQBPCFZUPRBD-UHFFFAOYSA-N	411.303	3.950	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)c2sc3c(C#N)c(C)cc(C)[n+]3c2O)n1	1578481	YHKREOVCHMFQOL-UHFFFAOYSA-O	409.516	3.539	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccccc1[N+](=O)[O-]	6186955	QLPTVHMEVBTYGL-CQSZACIVSA-N	412.471	3.601	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCO[C@@H](C)C2)nnc1-c1ccc(C(C)(C)C)cc1	10409641	NCXBFALSBPROLJ-INIZCTEOSA-N	414.575	3.768	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	12419516	FSLRNNBBCBMBQM-NDENLUEZSA-N	404.447	3.815	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC)Cc3cccc(F)c3)nc12	12555524	GROSOODMCPGGCF-UHFFFAOYSA-N	423.517	3.985	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)c1c(O)n[nH]c1N2	18196312	UWVVIVXQLCQOEY-FVMDXXJSSA-N	424.438	3.749	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1cccc(Cl)c1)OCO3	35292165	SVKPDSCCMKJBPK-UHFFFAOYSA-N	409.833	3.722	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	55714360	NCIAXZDQPNZQBV-UHFFFAOYSA-N	400.500	3.678	30	40	HHEB	
CCOc1cc(/C(O)=N/S(=O)(=O)c2cc(C(C)=O)ccc2Cl)ccc1OC	89990983	BTPQSFIELMWMAJ-UHFFFAOYSA-N	411.863	3.643	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	100439964	BDDQJTVNXLKNNR-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccnc2)s1	102741125	KQTUULPGSMXBOG-SXWSKBOKSA-N	412.496	3.744	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(N(C)C)cc1	102800492	RVJDXSPBZSXHFU-JBCNATCCSA-N	408.498	3.519	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)NCc2ccccc2)SC1=S	408576762	RAEXVHGZSKLZGT-UYRXBGFRSA-N	424.547	3.769	30	40	HHEB	
Cc1noc(C)c1C(=O)N1CCC[C@]2(CCCN2Cc2ccc(F)cc2C#N)CC1	585100103	FTNNJMNHRIPLOD-QHCPKHFHSA-N	410.493	3.963	30	40	HHEB	
Cc1ccc(C)c2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc12	1354270	IOENPMHUZKTRKA-UHFFFAOYSA-N	405.479	3.861	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccncc1	2642819	CYQUDUAFCTVJHG-LJQANCHMSA-N	405.527	3.812	30	40	HHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1	3410126	USLWUOINXRPLGS-UHFFFAOYSA-N	410.499	3.783	30	40	HHEB	
CN1/C(=C/C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)C(C)(C)c2ccccc21	104642291	RICMNHLWWWEPFX-CIAFOILYSA-N	402.450	3.566	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102800600	WHWOMRBEXZZHEP-LFVOPCPISA-N	419.393	3.826	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1/C(=N\Cc2ccccc2)SCC1(C)C	105443148	AKLHMTHQXIUESI-YYDJUVGSSA-N	422.554	3.706	30	40	HHEB	
Cn1c([C@@H](C#N)c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)nc2ccccc21	6664845	JCZQZZGDKIRSDQ-HNNXBMFYSA-N	407.836	3.626	30	40	HHEB	
COc1cccc(/N=C(\O)Cc2nnc(SC/C(O)=N/C3CCCC3)n2C)c1	4735983	LNAIELOBXSUDIU-UHFFFAOYSA-N	403.508	3.646	30	40	HHEB	
COc1ccccc1/C=C(/C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)c1ccccc1	7983419	FBJZXMPUYXKLDA-VEWQMQJVSA-N	406.482	3.833	30	40	HHEB	
COc1ccc(O[C@@H](C)/C(O)=N/S(=O)(=O)c2ccc(Br)s2)cc1	84001680	IGIHLTUAEDUKRF-VIFPVBQESA-N	420.306	3.632	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O	39556568	XWQYEICNWCBILG-DEDYPNTBSA-N	414.465	3.667	30	40	HHEB	
CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(Cl)c1OCC(=O)O	409080200	MRCAQTICZGZMCX-ZSOIEALJSA-N	401.802	3.547	30	40	HHEB	
O=C1/C(=N\Nc2ccc(Br)cc2)c2cccc(F)c2N1C1CSC1	223756248	KLEWYKBQDNVCMZ-QNGOZBTKSA-N	406.280	3.866	30	40	HHEB	
C=CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015360	ULFZQAXXHDINRZ-DEOSSOPVSA-N	412.537	3.833	30	40	HHEB	
CC1CCN(CN2C(=O)/C(=N/c3ccc(C(=O)N(C)C)cc3)c3ccccc32)CC1	16609197	CYUZNUQVDMNXGQ-YYDJUVGSSA-N	404.514	3.545	30	40	HHEB	
COc1cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)ccc1OC(C)C	2621950	PHIALCWVGBZGFC-UHFFFAOYSA-N	402.834	3.803	30	40	HHEB	
CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)N3CCCC3)cc2)c(O)c1	3233309	XEQCOAHVRTWJHH-CJLVFECKSA-N	401.532	3.774	30	40	HHEB	
CN1/C(=C2/S/C(=N\c3ncn[nH]3)N(Cc3ccccc3)C2=O)Sc2ccccc21	6136057	UKMHEMICIAHXKD-HBUGJHHGSA-N	420.523	3.979	30	40	HHEB	
COC(=O)[C@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	8991973	HTLUKXJDAQFNOR-ITBPYLDQSA-N	416.813	3.763	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)cc3)cc21	9171037	PADPKVBUCIJLFQ-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1cccnc1	9433846	MINDHMDZYSQEBC-SFHVURJKSA-N	424.464	3.749	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2c3ccccc3CC[C@@H]2C)n(C[C@@H]2CCCO2)c1C	9945421	PRMPYDXAKVGHSO-JXFKEZNVSA-N	406.530	3.935	30	40	HHEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)c1	12631510	BGOUJHKTLDWGDB-NKWDDMGQSA-N	413.499	3.684	30	40	HHEB	
CN(CC(=O)Oc1ccc(Cl)c2ccccc12)S(=O)(=O)c1ccccc1C#N	12896584	DBCGVMQHTLZCQG-UHFFFAOYSA-N	414.870	3.591	30	40	HHEB	
CC(=O)N[C@H](CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(C)cc1	25714120	YMRGWXHUIDLKJG-HXUWFJFHSA-N	402.416	3.749	30	40	HHEB	
CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccco2)cc1)N1C(=O)c2ccccc2C1=O	100518954	UDUGBGAHHOTOLP-JAMLUQCHSA-N	416.433	3.801	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1	102510816	RADIMLHXOAMVNP-JBCNATCCSA-N	401.466	3.704	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C(=O)NC1=S	408901331	DGSMKJJIHMEKNG-DEDYPNTBSA-N	415.518	3.811	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1	409135820	REIPTEUHXZAABG-HXUWFJFHSA-N	405.450	3.730	30	40	HHEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1Cl	409143109	UQGSXIDEITXAMF-OSIZKMOUSA-N	424.840	3.829	30	40	HHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1	2318241	RPALSROAAWGMGM-IBGZPJMESA-N	400.482	3.869	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nc2sc(C)c(C)c2c1=O	3470439	GDJZMGXJOYUQMB-UHFFFAOYSA-N	416.553	3.623	30	40	HHEB	
C=CCn1c(SCC(=O)NC(C)C)nc2scc(-c3cccs3)c2c1=O	3472685	ZXNUSQNHTBVBNY-UHFFFAOYSA-N	405.570	3.989	30	40	HHEB	
COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccc(F)cc2)cc1OC	4889379	GCADHMVFHWSQTD-SSKYUAFRSA-N	401.463	3.697	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)c1	4987487	KFLKJPQLBMDJKL-HNAYVOBHSA-N	407.466	3.717	30	40	HHEB	
S=C(NC[C@H]1CCCO1)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	6252609	YFBKNVPZLSZELQ-ORWNMUSCSA-N	411.556	3.578	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Br)ccc1F	17143767	WYLCJVYWSKVIOI-AWEZNQCLSA-N	424.266	3.689	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1Cl	33936335	PYVYLBXBQYPKKM-ONUMYQOESA-N	417.889	3.516	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccccc1Cl)OCO3	35292160	ZVZSJLSGQJGDTF-UHFFFAOYSA-N	409.833	3.722	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c1	102888470	NSEATBPMBORHPD-YDJIHCHBSA-N	404.397	3.856	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102865379	YFZPMCXQUKQUSF-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102859987	JCAVWZDUIZNPEG-LQQVSHDKSA-N	421.493	3.858	30	40	HHEB	
Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)N1CCN(c2cc(C#N)ccn2)CC1	12984393	XRVZFGXDJNXVBB-UHFFFAOYSA-N	419.573	3.942	30	40	HHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1Cl)N(C)C	12938373	FUDSSPAICQFQBB-HNAYVOBHSA-N	423.904	3.778	30	40	HHEB	
CCOC(=O)[C@@](NC(=O)CC)(Nc1sc2c(c1C#N)CCCCC2)C(F)(F)F	4452539	ZGAOCDGBNVPUBL-QGZVFWFLSA-N	417.453	3.648	30	40	HHEB	
C[C@H](/N=C(\O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)/C(O)=N/C[C@@H]1CCCO1	6658734	FGSPDRWIEOFUAA-LVUHPAMQSA-N	417.531	3.516	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1	408529915	DKKGRKDMINPAPI-CQSZACIVSA-N	409.751	3.960	30	40	HHEB	
Cc1ccc(S(=O)(=O)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1	35312779	WELSOMXRRTVMOZ-UHFFFAOYSA-N	408.527	3.812	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	85409782	SZYYOYDIJCQPNT-CQSZACIVSA-N	413.436	3.896	30	40	HHEB	
Cc1nc2ccc(NC(=O)c3cccs3)cc2c(=O)n1Cc1ccc(C#N)cc1	1363205	LQAVMELDAHFELR-UHFFFAOYSA-N	400.463	3.939	30	40	HHEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccccc1	5156493	FMWALXUDTLMPJV-QCLNCQLRSA-N	415.490	3.823	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)OCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	6904980	NISSWAMEIZADJU-LFYBBSHMSA-N	407.382	3.966	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1cccc2ccccc12	8381149	PRDWQTFHTZQIKN-FQEVSTJZSA-N	403.507	3.999	30	40	HHEB	
CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	13142352	LNLHPTFHZJRLNA-WMRWHDLOSA-N	423.608	3.726	30	40	HHEB	
Cc1c(C#N)c(NC(=O)COC(=O)Cc2ccc(F)cc2)n(-c2ccccc2)c1C	14079963	LKTZOMMNQGWTTI-UHFFFAOYSA-N	405.429	3.829	30	40	HHEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1	14626682	LPRIQLNMXHCTIS-KBPBESRZSA-N	403.529	3.539	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1	18066604	ATTHVKFIFXJPCB-JOCHJYFZSA-N	417.465	3.725	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1	18169289	OXVDZJSMELHLSB-KDOFPFPSSA-N	424.884	3.824	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2C[C@@H]2C)C1	19463056	VZAXKGDXYWUBRC-CNPGNWEMSA-N	417.553	3.858	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1	20375127	LETWJWVCPVBTPB-QMHKHESXSA-N	406.482	3.880	30	40	HHEB	
CN(C)c1ncccc1CNC(=O)Nc1cccc(OCc2cccc(C#N)c2)c1	48317898	QSXPCPFEZAENAQ-UHFFFAOYSA-N	401.470	3.920	30	40	HHEB	
Cc1ccc(-n2nc(C)cc2NC(=O)Cn2nc(C)nc2-c2ccc(C#N)cc2)cc1	58280574	OTMXZSQHDHIFAP-UHFFFAOYSA-N	411.469	3.566	30	40	HHEB	
C=CCOc1ccc(CN[C@@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)cc1Cl	95450117	PXSLOUDYXDLCFO-HNNXBMFYSA-N	402.886	3.950	30	40	HHEB	
N#Cc1cc(NS(=O)(=O)c2ccc(F)cc2C(F)(F)F)ncc1Br	95466342	UUDSTLXHZUPEFY-UHFFFAOYSA-N	424.173	3.674	30	40	HHEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1	100823080	QAIDPAKXIBTDAK-JZJYNLBNSA-N	420.284	3.738	30	40	HHEB	
C[C@H]1C[C@@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1	215681977	XOJQKZPVXGCGQL-GASCZTMLSA-N	405.527	3.671	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218117869	XXBYXBGOILPLRX-HSALFYBXSA-N	405.903	3.835	30	40	HHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	409038643	AKGNPKDNVYRYKB-XNTDXEJSSA-N	415.232	3.672	30	40	HHEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ncccc3[N+](=O)[O-])c2C)c(C)c1	409090945	RUHGSMFAXNJOGC-FSJBWODESA-N	407.430	3.938	30	40	HHEB	
Cn1cc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c2ccccc21	585293382	GEDLSZJEMOADQY-HSZRJFAPSA-N	409.497	4.316	30	40	HHEB	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@]2(O)c2ccccc2)cc1	6784055	YJJUMWSBYKXSLL-VWLOTQADSA-N	415.445	3.972	30	40	HHEB	
CCn1ncc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C	102631699	MNKZDRNDZZYPLR-OAQYLSRUSA-N	405.502	3.521	30	40	HHEB	
CCO/C(C)=N/n1c2nc3ccccc3nc2c2c(=O)n(C3CCCC3)c(C)nc21	2255943	NIDHHSFCUSRTSE-VULFUBBASA-N	404.474	3.936	30	40	HHEB	
C=CCN(CC=C)C(=O)COC(=O)C1=NN(c2ccccc2)[C@@H](c2ccccc2)C1	12739663	DEXFMTJEKYNXBY-JOCHJYFZSA-N	403.482	3.738	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc(NC(=O)c3ccc(Cl)cc3)c2)C(=O)O1	3560162	FPHXEUIUUNOJPY-URZUPRTMSA-N	409.825	3.821	30	40	HHEB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1	4898668	MFXALGJYJABKLC-WQZUMXOESA-N	409.511	3.544	30	40	HHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	9328657	RNALGIHSQVOLQF-NRFANRHFSA-N	408.498	3.614	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(Cc2ccc(Br)cc2)CC1	96305409	RBYOJLZZEKMWKO-UHFFFAOYSA-N	413.275	3.891	30	40	HHEB	
CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccccc2)C1=O	95108921	LYYKXBCENXKDFM-HNNXBMFYSA-N	407.417	3.978	30	40	HHEB	
C/C(=N\Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1)c1ccc(O)cc1	408725824	IHFOCENDTZUIAL-MUFRIFMGSA-N	411.469	3.744	30	40	HHEB	
CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409293394	YDOBGOVHGXFWPP-UHFFFAOYSA-N	416.275	3.757	30	40	HHEB	
CN(c1cc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)ccc1Cl)S(C)(=O)=O	225971886	UBKYQZIKBQBENG-UHFFFAOYSA-N	403.891	3.543	30	40	HHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1	8996758	QBWWNTOQWHFIPV-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12390154	NGQHZQFTBUREEW-SCLBCKFNSA-N	422.466	3.897	30	40	HHEB	
Cc1ccc(S(=O)(=O)Oc2cccc(/C=N/Nc3ccc(C(=O)O)cc3)c2)cc1	5186478	GYHOPPAVSNRXHI-HYARGMPZSA-N	410.451	3.907	30	40	HHEB	
O=S(=O)(/C=C/c1ccccc1)N1CCC(/C(O)=N/Cc2ccc(F)cc2)CC1	6305834	NXYDKOXOPKWQBE-NTCAYCPXSA-N	402.491	3.995	30	40	HHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C2=O)cc1C	16312145	BVJFSAZOLIXDJI-BOPFTXTBSA-N	420.494	3.694	30	40	HHEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20228061	ZPZGPMGYFYOFNL-NRFANRHFSA-N	408.498	3.614	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)ccc1OC	59104705	VDENGJMIRWCHQI-MHWRWJLKSA-N	406.394	3.659	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O	169690783	SELYMCAUSVIPHV-DIBYSPENSA-N	415.287	3.545	30	40	HHEB	
COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccccc2Cl)c(C#N)c1=O	409205161	FTZGPSNCSBMODX-KHPPLWFESA-N	407.813	3.635	30	40	HHEB	
O=[N+]([O-])c1ccc(Oc2ccc(/C=N\NC(=S)NCc3ccccc3)cc2)nc1	409212472	MOWPQEMWTZEPEB-QRVIBDJDSA-N	407.455	3.780	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2cccc(F)c2)c2ccccc12	409409388	UYONBQNIZPJPOI-BSWISCRUSA-N	413.452	3.970	30	40	HHEB	
C=C(C)Cn1c(-c2cccc(C)n2)nnc1N1CCN(c2ccc(C#N)cc2F)CC1	558965700	ULGFQCNSVHUXJX-UHFFFAOYSA-N	417.492	3.562	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1ccc(Cl)cc1	4519851	USBCDDVXFFKBFW-UHFFFAOYSA-N	406.924	3.675	30	40	HHEB	
Cc1c(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c2ccccn2c1CCC#N	4980074	MODSMQYFJKTMNK-UHFFFAOYSA-N	421.522	3.719	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccco2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	5164424	UCTSFUMCGKDVKP-XOEOCAAJSA-N	409.445	3.526	30	40	HHEB	
CC1(C)Cc2cccc(OCC(=O)N3CCS/C3=N\CCc3ccccc3)c2O1	5959598	KAYVTKYTHFAQSL-GYHWCHFESA-N	410.539	3.953	30	40	HHEB	
COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3cccc(C#N)c3)cc2)cc1	7956928	LXSYBALBBOPKRF-UHFFFAOYSA-N	400.438	3.870	30	40	HHEB	
COc1ccccc1/C=N/OCc1nc2c3c4c(sc3ncn2n1)COC(C)(C)C4	9429827	CDYMRCBMXNQTQX-NUGSKGIGSA-N	423.498	3.750	30	40	HHEB	
C[C@@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSCc1ccccc1C#N	16695558	SJZOKDRLFZQPLA-INIZCTEOSA-N	412.515	3.509	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2	19312925	JJZJMFMFGCKKMX-GOSISDBHSA-N	403.862	3.846	30	40	HHEB	
N#Cc1cccnc1N1CCC([C@@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1	69877981	RBCLVUVUJBTUDU-QFIPXVFZSA-N	424.570	3.803	30	40	HHEB	
O=S(=O)(Cc1ccc(Cl)nc1)/N=C(\O)[C@H]1CCCCN1Cc1ccccc1	95461510	PQGXSFDRGUKVLU-QGZVFWFLSA-N	407.923	3.576	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102715616	YUOVKHXTWGUMPC-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N2CCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224481306	XNSNUFIEFGYBTH-UHFFFAOYSA-N	418.946	3.953	30	40	HHEB	
CCCCOc1ccc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1	408600506	CBOGMOAVBIZALU-QJOMJCCJSA-N	409.538	3.697	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1	1355204	AFKQAXUJIHUWEO-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
O=c1cccc2n1C[C@@H]1C[C@@H]2CN(CC#CCC(O)(c2ccccc2)c2ccccc2)C1	2101820	ASNBZJPFGFZHSK-DHIUTWEWSA-N	424.544	3.597	30	40	HHEB	biogenic
Cc1cc(C)c(NC(=O)/C=N/OCc2cc([N+](=O)[O-])cc3c2OCOC3)c(Cl)c1	3299775	XBUQMTHFRYKIBY-QPSGOUHRSA-N	419.821	3.873	30	40	HHEB	
COc1ccc(C2=NN(C(=O)CNc3cccc(C#N)c3)[C@H](c3ccco3)C2)cc1	6250062	XIQDKIYKRMAVET-NRFANRHFSA-N	400.438	3.950	30	40	HHEB	
C=CCN1CCN(C(=O)CC)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19498903	DJLMXLGHBXCRNN-QFIPXVFZSA-N	406.526	3.788	30	40	HHEB	
Cc1ccc(NC(=O)CS[C@@H](C)C(=O)[C@H](C#N)c2nc3ccccc3n2C)cc1	40089609	YAFSKZJCZOFORJ-RDJZCZTQSA-N	406.511	3.818	30	40	HHEB	
C=CCN(C#N)c1nc(/C=C/c2ccc(OC)c(OC)c2)nc(-c2ccccc2O)n1	40488317	FJIVOCBCSPIVGM-ZRDIBKRKSA-N	415.453	3.905	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)sc2c1CCCC2	71234078	PZVJEUDPKNLTFN-UHFFFAOYSA-N	409.540	3.938	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2F)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102689643	KVTNQJKJYFTXBY-LFVOPCPISA-N	422.368	3.949	30	40	HHEB	
Cc1ccc(Cl)cc1/N=C1/NC(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)S1	107604182	WMCDTQPPMNZHNY-LSCVHKIXSA-N	424.913	3.980	30	40	HHEB	
C#CCOc1ccccc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2	409074939	OQNLMTDBWDGXLO-UHFFFAOYSA-N	419.477	3.587	30	40	HHEB	
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(CC(C)C)c4ncn3n2)cc1	6755533	JTPDDYGVTPHNIV-YSURURNPSA-N	406.490	3.911	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4)nc3C#N)CC2)cc1	12418225	KTXTXZYPSQGOQK-UHFFFAOYSA-N	402.454	3.574	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CC2)C1	19015688	LRSDBIKIVCNLHY-RUZDIDTESA-N	403.526	3.612	30	40	HHEB	
CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@H]1CC(=O)N(c2cccc(OC)c2)C1	40059508	RDIMVISBHDNBKC-AWEZNQCLSA-N	414.845	3.577	30	40	HHEB	
CC(=O)c1ccc(-n2cc[n+]([C@@H](C)C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c2)cc1	48275227	CHYMMOBHXUCEQO-KRWDZBQOSA-O	420.489	3.732	30	40	HHEB	
CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1	58618754	OAIOKVCAOBXTIB-RUZDIDTESA-N	422.488	3.649	30	40	HHEB	
CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCc3ccco3)cc2)cc1	100216238	ZYCWDNQKHUAXKU-OYKKKHCWSA-N	406.438	3.902	30	40	HHEB	
CSCc1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3C)c2)cc1	102787091	OWOVSMJXQXGRPZ-ZBJSNUHESA-N	417.556	3.615	30	40	HHEB	
COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)c(C)c1	409269220	HGDXNSVPJRVKLY-UKWGHVSLSA-N	407.264	3.900	30	40	HHEB	
Cc1ccccc1/N=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409385832	JXEXLIVIWWMHMD-XKZIYDEJSA-N	417.303	3.746	30	40	HHEB	
C=CCCO[C@@H](C)C(=O)N1CCCN(C(=O)[C@@H](C)OCCC=C)c2ccccc21	605613374	PKIZGSSTBHQLFL-KDURUIRLSA-N	400.519	3.719	30	40	HHEB	
C=CCOc1cccc(C(=O)N(C)Cc2nc(-c3ccc(OC)c(OC)c3)no2)c1	4943909	ZKJLJEKGJPYGCM-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
C=CCn1c(S[C@H](C(=O)NC(=O)NC)c2ccccc2)nnc1C1CCCCC1	6586710	UKIPHYIYXGUYJV-KRWDZBQOSA-N	413.547	3.801	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC	8914745	RYIYVUASHWRCGG-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc21	9166771	ZKEMPOQZUJDLQQ-UHFFFAOYSA-N	422.453	3.703	30	40	HHEB	
Cc1ccccc1/C=C/C(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13059541	WEVMQLYKNJUEAC-BUHFOSPRSA-N	411.527	3.898	30	40	HHEB	
O=S(=O)(Cc1ccccc1F)c1nnc(/N=C(\O)c2ccc(Cl)cc2)s1	17056146	DCDDFVCBOLGVOU-UHFFFAOYSA-N	411.867	3.941	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@H]2C)C1	19463050	VZAXKGDXYWUBRC-BLFHIAQRSA-N	417.553	3.858	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634674	RVFQRXTUWNZVLS-MHXCMXBESA-N	421.371	3.785	30	40	HHEB	
COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(OC)cc2OC)cc1	51366799	QSRXJMXEEWAELQ-GTFBMLEYSA-N	413.499	3.566	30	40	HHEB	
CCc1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1	100823082	KEVMFXYJXAVOPC-JZJYNLBNSA-N	404.285	3.902	30	40	HHEB	
CCCCCCCCOC(=O)[C@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC	103011170	UTPIKVXGCIJBST-KRWDZBQOSA-N	408.495	3.944	30	40	HHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102706169	NZYUKCNDPNPAED-WOOAAIBNSA-N	420.421	3.627	30	40	HHEB	
Cc1noc(C)c1COc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc(C#N)c2)cc1	5312694	JSEORDMTPGFVDN-INIZCTEOSA-N	419.437	3.926	30	40	HHEB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408865812	CDSJUASFSAFYRX-JIRKYJOESA-N	423.468	3.619	30	40	HHEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O	408967128	SLDQMLODZWCINK-MHWRWJLKSA-N	415.427	3.599	30	40	HHEB	
Cc1cccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1C	35311338	HCPHDFKSHUKOIF-UHFFFAOYSA-N	419.510	3.851	30	40	HHEB	
Cc1ccc(N2CCN([C@@H](C(=O)O)c3c[nH]c4ccc(OCC#N)cc34)CC2)c(C)c1	40284043	WQNMPXBWUYOWAG-HSZRJFAPSA-N	418.497	3.635	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1	6412907	YFLZMFABUCWENS-LJQANCHMSA-N	406.394	3.924	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12	2382137	FZTOFVWUSFKZJT-SQAVSUBZSA-N	400.486	3.886	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccncc1	2642818	CYQUDUAFCTVJHG-IBGZPJMESA-N	405.527	3.812	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccn1	6243548	LGOQFWSFLDKFRJ-MRJHHRETSA-N	419.481	3.591	30	40	HHEB	
CCN1C(C(=O)c2ccccc2)=C(OC(=O)C(C)(C)C)c2ccccc2S1(=O)=O	6759786	BGCOZJDKPJHTSI-UHFFFAOYSA-N	413.495	3.852	30	40	HHEB	
Cc1ccc(-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	13154827	OQQJZGLUIDSANQ-PJVVRLBUSA-N	405.410	3.694	30	40	HHEB	
CCc1ccc(C2=NN/C(=N\c3c(C)n(C)n(-c4ccccc4)c3=O)SC2)cc1	13686796	ZVMVFJRKJZOBSP-UHFFFAOYSA-N	405.527	3.775	30	40	HHEB	
CCOc1csc(NC(=O)c2ccc(C)c(S(=O)(=O)N(CC)CC)c2)c1C#N	95444463	OOHMWGLFEVHIMB-UHFFFAOYSA-N	421.544	3.610	30	40	HHEB	
Cc1cc(=O)c(C(=O)Nc2ccc(C(F)(F)F)cc2C#N)nn1-c1ccccc1F	95997619	LPAAZRNPALGQNA-UHFFFAOYSA-N	416.334	3.823	30	40	HHEB	
C=CCN1C(=O)/C(=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c2ccccc21	100511550	IZADITXKNVZISO-HPNDGRJYSA-N	421.460	3.735	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)[C@H]1CCC2=C(Sc3ccccc3N2)C1=O	102936261	VZAOPRINSHMOPB-ZDUSSCGKSA-N	423.450	3.819	30	40	HHEB	
CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409366921	XMDGCYVNQKWCIT-GFCCVEGCSA-N	401.850	3.824	30	40	HHEB	
N#Cc1ccc(Oc2ccc(C(=O)N3CCN[C@@H](c4cccc(F)c4)C3)cc2)nc1	505453326	LFEKDEXBDSJVMT-OAQYLSRUSA-N	402.429	3.671	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)COc2ccccc2Cc2ccccc2)n1	9244714	VESOIRFHQFPITG-IBGZPJMESA-N	420.490	3.841	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3C)c2C#N)C1	8636915	WSVMXOXGPQSVTB-GFCCVEGCSA-N	424.555	3.666	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6784119	OUOZYJGBFBWCGQ-JBCNATCCSA-N	423.465	3.680	30	40	HHEB	
C[C@H](NC(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)c1ccccc1	8826216	KAUQXQQUEMVBQX-GETOMWPZSA-N	420.387	3.778	30	40	HHEB	
CC(=C/c1ccccc1)/C=C1/N=C(S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	33493142	ODHKGBNZWOWHQJ-NTFMMRTFSA-N	416.458	3.788	30	40	HHEB	
Cc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(CN2CCOCC2)=CC3(C)C)cc1	575473284	RKOXCBCMGCGBGJ-XTCLZLMSSA-N	401.510	3.970	30	40	HHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712265	BYMKZFWULQIJHB-GOSISDBHSA-N	405.907	3.589	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(-c3ccccc3)cn2N)c1	4251788	NJLRORBQDODTHN-UHFFFAOYSA-N	405.527	3.920	30	40	HHEB	
N#Cc1cccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc32)c1	1333090	PLCYXILVXBMFDV-QHCPKHFHSA-N	410.456	3.884	30	40	HHEB	
O=C(N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCCCC1	3028081	NTSZSUHUGKHJJN-UHFFFAOYSA-N	424.332	3.553	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1nc(C)c(C)s1	4814704	PNJWPYNAXHMJPK-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(F)cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	5298044	KJIUIWMPLJPAED-YPAWHYETSA-N	413.408	3.748	30	40	HHEB	
COc1cc(OC)cc(-c2nnc(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)o2)c1	5435471	MYJJUDKIAYSLNL-ZDUSSCGKSA-N	416.503	3.577	30	40	HHEB	
CCOc1ccc(O)c(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	6788362	RLIPGMFEVXPZJP-PXLXIMEGSA-N	418.515	3.725	30	40	HHEB	
C=CCOc1ccc(CNCCSc2nnnn2-c2ccccc2)cc1OCC	8254472	SFZQKSIUZSRXQL-UHFFFAOYSA-N	411.531	3.508	30	40	HHEB	
CCOc1cc(/C=C/C(=O)c2ccc(O)cc2)cc(Cl)c1OCC(=O)N(C)C	13058297	RBJQPSGANOLIQE-BJMVGYQFSA-N	403.862	3.807	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19446447	MDIIQSJAPWCSBU-HSZRJFAPSA-N	405.542	3.810	30	40	HHEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	58159548	GVNLNISKWJGFNO-HNNXBMFYSA-N	402.420	3.726	30	40	HHEB	
Cc1ccccc1C(=S)N/N=C1\C(=O)N(CN2CCCC[C@@H]2C)c2ccccc21	101956179	MPNOTKWTMNJVEH-JOGXUEJDSA-N	406.555	3.843	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1	224817570	UPBYYBHQPDKCHW-UHFFFAOYSA-N	412.851	3.647	30	40	HHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O	409408065	WQYGPRCKJKJKQZ-UHFFFAOYSA-N	401.422	3.669	30	40	HHEB	
COc1ccc(-c2ccc(C#N)c(SCC(=O)NCc3ccco3)n2)cc1OC	662072	RJPBPYIQAXBWNN-UHFFFAOYSA-N	409.467	3.639	30	40	HHEB	
CCOc1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)ccc1OCC(C)C	7249005	GHGJIXYLQALRLT-UHFFFAOYSA-N	402.491	3.620	30	40	HHEB	
C=CCn1cc(C(=O)N2CCCc3ccccc32)c2nn(-c3ccccc3)c(=O)c-2c1	10063022	AZNAUUUZNFPZMF-UHFFFAOYSA-N	410.477	3.918	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccccc1Cl)c1c([nH]c(N3CCCCC3)nc1=O)N2	19820032	HBLSTYHUPNWGLE-QGZVFWFLSA-N	410.905	3.978	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@@H]1c1cccs1	20309232	SWWXDWFJIQPPLR-KRWDZBQOSA-N	420.918	3.637	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)nn(-c2ccccc2)c1N	33023782	LGVVZURQDRHYHF-UHFFFAOYSA-N	418.888	3.823	30	40	HHEB	
COc1cc(C=O)ccc1OC[C@@H](O)CON=C1c2ccccc2-c2ccccc21	95117267	KEUJTDRRNMSAEY-QGZVFWFLSA-N	403.434	3.697	30	40	HHEB	
N#Cc1ccccc1COc1ccccc1/C=c1\sc2nc3ccccc3n2c1=O	197674634	LLAOLBVXYBBVLD-XKZIYDEJSA-N	409.470	3.908	30	40	HHEB	
C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224889980	ITVBSRJWFPUHHD-UHFFFAOYSA-N	409.305	3.789	30	40	HHEB	
CC[C@@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408670	ZABYCMQEEWMUFV-RUUSSUOPSA-N	417.303	3.767	30	40	HHEB	
C[C@@H](NC(=O)c1cc(C#N)cs1)c1ccc(CNC(=O)c2cc(C#N)cs2)cc1	504872701	JBKSNQAGZRLDMR-CYBMUJFWSA-N	420.519	3.974	30	40	HHEB	
COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Cn1nnc2ccccc21	1085648	FEUZIJWMKBSRBV-OEAKJJBVSA-N	416.510	3.809	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=S)[C@@H]2c1ccc(Br)cc1	2259032	HSNSPYAXXXDITF-CYBMUJFWSA-N	407.333	3.663	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1	2453113	HZDPUVQANUAEQA-UHFFFAOYSA-N	410.499	3.783	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3cccc(O)c3)C2=O)cc1	2713705	JEHAEBHVKNPNOX-BOPFTXTBSA-N	412.492	3.503	30	40	HHEB	
COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC	4516891	LFTRARCPZMKICH-UHFFFAOYSA-N	418.453	3.936	30	40	HHEB	
O=[N+]([O-])c1cc(S(=O)(=O)/N=C2/CCCCCN2)ccc1NCCc1ccccc1	4869091	XLYOGIIMRBMYRP-UHFFFAOYSA-N	416.503	3.500	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)C(=O)COc1ccc(OC)cc1	5482792	PGXMZPXCQMQIHO-UHFFFAOYSA-N	413.861	3.992	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(OC)cc3)c(=O)oc2c1	6624053	BERGHNGXQBZZQS-UHFFFAOYSA-N	421.493	3.966	30	40	HHEB	biogenic
COc1ccc(-c2nc(C#N)c(NC[C@@H](c3cccs3)N3CCOCC3)o2)cc1	27794230	FYKOSDHLWTZPRN-SFHVURJKSA-N	410.499	3.769	30	40	HHEB	
Cc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1C	32594129	OLUZPMBQFDESFE-UHFFFAOYSA-N	404.495	3.914	30	40	HHEB	
N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1	38654415	JSMKRSPCMWTFOY-UHFFFAOYSA-N	414.465	3.733	30	40	HHEB	
C#CCN[C@H]1c2cc(-c3ccc(F)cc3)cnc2Sc2nc(-c3ccncc3)nn21	72396317	YANBIXIKRVVXQC-HXUWFJFHSA-N	414.469	3.776	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	84383658	GYMTWKVZRZEYDN-FPYGCLRLSA-N	424.272	3.579	30	40	HHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cn(-c2ccccc2)nn1	95412794	UESQKHFNOJHYHD-BUHFOSPRSA-N	413.437	3.526	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	408725342	OBFMCPUTWAYGKX-NHAABCMZSA-N	411.801	3.649	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C1=O	408917070	LXFMNPSWDZPMBU-LDADJPATSA-N	423.446	3.642	30	40	HHEB	
COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F	11990348	RIFOBUBOCYBURY-NRFANRHFSA-N	408.433	3.883	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1	102516999	QVPNGZADSVRMSU-JBCNATCCSA-N	409.482	3.770	30	40	HHEB	
O=c1c2c3c(sc2ncn1/N=C/c1ccc(O)c(Br)c1)CCCC3	1091343	IOPFEDYMVREMJX-DNTJNYDQSA-N	404.289	3.687	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	1450451	UVDCOPJHGWRKKY-GOSISDBHSA-N	423.356	3.813	30	40	HHEB	
CCOC(=O)C1=C(C)Nc2ccccc2N=C1/N=C(\O)[C@@H]1COc2ccccc2O1	58403041	OBZMQYMEKHXHIH-SFHVURJKSA-N	407.426	3.776	30	40	HHEB	
Cc1cccc(C(=O)N[C@H](C(=O)N2CCS/C2=N\Cc2ccccc2)C(C)C)c1	5853175	CSAALVBBOWNPOB-NVWMPKGRSA-N	409.555	3.881	30	40	HHEB	
C=CCOc1ccc(CN(C)Cc2cc(=O)n3cc(Br)ccc3n2)cc1	8037335	XMCCOFZPLLTRDR-UHFFFAOYSA-N	414.303	3.654	30	40	HHEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)ccc1OS(=O)(=O)c1ccc(Cl)cc1	409092370	VBOCLAJEEYPBMR-YBEGLDIGSA-N	421.858	3.823	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(OC)c1O	136990856	DEMPZEFDEILIJA-ZCRYVNTJSA-N	401.513	3.961	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1	12320061	VMUJPIKXVDBYJJ-MAAWUACBSA-N	417.527	3.621	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1	4188782	STQPJPZIRQQOBU-ZQBYOIRZSA-N	407.426	3.826	30	40	HHEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3cccc(Cl)c3)CC(=O)N21	2147968	LXSKFXSEUBNFLH-BPDXMKQKSA-N	420.900	3.686	30	40	HHEB	biogenic
N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2	4907064	WKYZFMIYKGXOEA-UHFFFAOYSA-N	410.524	3.888	30	40	HHEB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5566100	ROFRLYREHGHRDM-SWNXQHNESA-N	404.223	3.537	30	40	HHEB	
CCOCCC/N=C1/SC[C@H](CC)N1C(=O)c1cncc(Br)c1	6046243	MISRCULTNBSHAN-XZKWLNOSSA-N	400.342	3.594	30	40	HHEB	
COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)s2)c1	6784854	AUPFRMXHNLYWAE-KZULUSFZSA-N	405.549	3.825	30	40	HHEB	
N#Cc1ccccc1/C=C/C(=O)OCc1nnc(-c2ccc(Br)o2)o1	11185078	VLLSDVQSMJHPNR-VMPITWQZSA-N	400.188	3.720	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)c1	13715832	LTPLCJPPXVFLSO-IBGZPJMESA-N	406.479	3.574	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NC1CCCC1	14126938	WXFUZSHPUNQAHH-UHFFFAOYSA-N	400.548	3.811	30	40	HHEB	
N#Cc1nc([C@@H]2C[C@H]2c2ccccc2)oc1N1CCCN(CCc2ccncc2)CC1	96346270	SRJMCJQPJNXTFK-FCHUYYIVSA-N	413.525	3.967	30	40	HHEB	
CCCCCCCC(=O)NN1C(=O)/C(=C/c2ccc(O)c(OC)c2)SC1=S	100626451	BOZJVFSOHKWXIQ-VBKFSLOCSA-N	408.545	3.994	30	40	HHEB	
Cc1cccc(-n2c(C)cc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2C)c1	409066901	XFSBGNTYOLZXLN-MXAYSNPKSA-N	408.481	3.614	30	40	HHEB	
Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2)n(-c2cccc(C(F)(F)F)c2)n1	608927911	PZUMCRSAXJRPCV-UHFFFAOYSA-N	406.389	3.872	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)NNc2ncc(C(F)(F)F)cc2Cl)cc1Cl	59768530	JEXRUYCITYVNKH-UHFFFAOYSA-N	411.192	3.584	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1	102805568	FTJGKWCWZLEXIR-WOOAAIBNSA-N	408.410	3.909	30	40	HHEB	
C[C@H](Oc1ccccc1)/C(O)=N/c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2	2420276	XSRJOWHRMQXDBM-BLLLJJGKSA-N	411.849	3.919	30	40	HHEB	
CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N(C)Cc2cccc(F)c2)nc1C	12766969	FOWNSEVDEDMFEL-AWEZNQCLSA-N	415.490	3.717	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccnc2)c1	5408603	KCXXKQNOUYHTTN-NRFANRHFSA-N	415.449	3.654	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(F)cc1	4736244	UVNLZRNRHRHTGP-UHFFFAOYSA-N	416.507	3.730	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(C#N)cc1	5869440	PJKHDCLSIPUFOP-UHFFFAOYSA-N	419.510	3.954	30	40	HHEB	
N#CCCSc1ccccc1NC(=O)c1cccc(S(=O)(=O)NCC2CC2)c1	95953604	JGZGQUBEHBRVRY-UHFFFAOYSA-N	415.540	3.633	30	40	HHEB	
Cc1ccc(C)c(NC(=O)CSc2nnc(COc3ccc(C#N)cc3)n2C)c1	3289686	ATSGJFIUMAOCNO-UHFFFAOYSA-N	407.499	3.613	30	40	HHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NCCSCc3ccccc3)ccc2c1=O	3631294	QIHDROZZLFYNTD-UHFFFAOYSA-N	411.552	3.908	30	40	HHEB	
Cn1nc(C(=O)N2CCCS/C2=N\c2ccccc2Cl)c2ccccc2c1=O	6236993	UJHBAOLDPSQYGP-XDOYNYLZSA-N	412.902	3.854	30	40	HHEB	
N#CC1(NC(=O)COC(=O)c2ccc3noc(-c4ccccc4)c3c2)CCCCC1	6607749	ZHCZOCBDHFGVRJ-UHFFFAOYSA-N	403.438	3.994	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(Cc2ccco2)c1C	9711968	ZMMQEFOHNDRYLH-UHFFFAOYSA-N	424.530	3.667	30	40	HHEB	
COc1cccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1OC	12348155	YTOIMTZCMFFCKF-IBGZPJMESA-N	417.465	3.747	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)c2ccccc2)cc1	12769885	XUBCTQNWJSYIPT-UHFFFAOYSA-N	405.479	3.701	30	40	HHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)N(C)C	12938387	FUDSSPAICQFQBB-KXBFYZLASA-N	423.904	3.778	30	40	HHEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1c1ccc2oc(=O)ccc2c1	13686632	QHBWMVPVFDQUIT-UHFFFAOYSA-N	401.447	3.633	30	40	HHEB	
C=CCOc1ccc(CN(C)CN2C(=O)C(=O)c3ccc(Br)cc32)cc1	14189777	DTCNSUVBVPXVKO-UHFFFAOYSA-N	415.287	3.633	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccccc1C	100951307	URVKYDFPVMJKMX-QGZVFWFLSA-N	409.511	3.917	30	40	HHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102932110	AYBQUROSPJFBDR-JBCNATCCSA-N	410.489	3.932	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1	409292691	FPPPRFIPTCEPMA-UHFFFAOYSA-N	406.667	3.963	30	40	HHEB	
CCN(Cc1ccccc1)C(=O)CO/N=C/C(=O)Nc1cccc(C(F)(F)F)c1	3285243	OXSGYYLGJKYQFC-WYMPLXKRSA-N	407.392	3.695	30	40	HHEB	
O=C(C[n+]1ccc(C(=O)NCc2ccccc2)cc1)c1cccc(Br)c1	4673136	CDBICMZQBYZOFP-UHFFFAOYSA-O	410.291	3.550	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1	9245518	FKVDIUBKKDYXPW-KRWDZBQOSA-N	424.478	3.875	30	40	HHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@H](O)c3ccccc3)c(C)c12	9304381	REHAELGMWIKJKD-FQEVSTJZSA-N	421.493	3.757	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)nc2ccccc21	12116463	IHCXAZBYAHIMOR-UHFFFAOYSA-N	404.470	3.806	30	40	HHEB	
C[C@H](C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1)c1ncc(C(F)(F)F)cc1Cl	18068825	LZRQGRIYIJMGII-HOKURIJDSA-N	400.788	3.798	30	40	HHEB	
CCCN1C/C(=C/c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1	19502583	BDHNDBUMWWYHMO-NCEWWTOFSA-N	405.450	3.906	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C	21930407	BDRYMWLMOWNVQE-UHFFFAOYSA-N	423.464	3.969	30	40	HHEB	
CCOc1ccc(-n2c(=O)c3sccc3n(Cc3cccc(C#N)c3)c2=O)cc1	67260251	UUTVAPSPWIXWCO-UHFFFAOYSA-N	403.463	3.533	30	40	HHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(F)cc2)C(=O)C(=O)N1c1cc(C)on1	102803290	ULTNIFOBIKJRJD-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)s3)c2C#N)C1	4275193	SIORQXSMDBQMBL-UHFFFAOYSA-N	410.318	3.601	30	40	HHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	4957321	UXEFXOSZOLNZBV-OULXMMDFSA-N	409.511	3.826	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(Cl)s2)n(C[C@H]2CCCO2)c1C	8473591	HWYFXKVFYAAJBT-OAHLLOKOSA-N	420.966	3.941	30	40	HHEB	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1nccs1	13842034	VGICDMUVPFVCKO-UHFFFAOYSA-N	421.935	3.884	30	40	HHEB	
C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(NCc3ccccc3)ncnc21	69489120	BTXXXPQYPDUTRT-FQEVSTJZSA-N	415.497	3.607	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1	101315525	OGRLJLSYBVESHM-SIJSFFJVSA-N	408.454	3.632	30	40	HHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	299888536	NMRMMCZURGCYED-JZTHCNPZSA-N	403.519	3.727	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cccc(NC(C)=O)c1	408637366	JFXAZVYGXMGITH-UHFFFAOYSA-N	420.498	3.526	30	40	HHEB	
Clc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1Cl	408725534	LIEIZTIGMAKZTA-CIAFOILYSA-N	406.321	3.825	30	40	HHEB	
CCOc1ccc(N2C(=O)C[C@H](Sc3nc(C)c(CC)c(C)c3C#N)C2=O)cc1	100631690	BMOJAIUTMXLPGF-IBGZPJMESA-N	409.511	3.955	30	40	HHEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccn2)c2nc3ccccc3nc12	2253602	QKWVETZXEMGCHA-JFLMPSFJSA-N	415.501	3.754	30	40	HHEB	
CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccccc21	5113567	YJZPTYDLKSTHGJ-UHFFFAOYSA-N	408.483	3.640	30	40	HHEB	
COc1ccc(Cc2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1	5347703	GBMYVSKHMSYYIT-FQEVSTJZSA-N	416.437	3.704	30	40	HHEB	
C=CCn1c(SCCNS(=O)(=O)c2ccc(C)cc2)nnc1C1CCCCC1	6584238	QMILCMNAYOXDRL-UHFFFAOYSA-N	420.604	3.891	30	40	HHEB	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1	4955332	BVQNLWKTSKNIFK-NRFANRHFSA-N	409.482	3.791	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)c2ccccc2C1=O	7724653	DNOWBFJTSBIQIV-XDOYNYLZSA-N	413.886	3.508	30	40	HHEB	
CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCC#N)n32)CO1	9762256	RGJWPMZJPWSXCR-UHFFFAOYSA-N	423.523	3.562	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(C2CC2)n1-c1ccccc1	9512286	GBKXTLVHINBAKH-UHFFFAOYSA-N	420.454	3.655	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635339	XFHLFYSFOJOSLS-FXSDRVPOSA-N	421.371	3.641	30	40	HHEB	
CCOc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)cc1	408784957	DRIKYWUPJFLYPQ-ZVHZXABRSA-N	405.454	3.992	30	40	HHEB	
N#Cc1ccc(CSc2nnc(NC(=O)COc3cccc(C#N)c3)s2)cc1	44838066	GFSXLRSSNYWESQ-UHFFFAOYSA-N	407.480	3.591	30	40	HHEB	
Cc1ccc(-c2csc(NC(=O)Cc3c(C)nc4c(C#N)cnn4c3O)n2)c(C)c1	40114862	ZENBXUFJCXONAQ-UHFFFAOYSA-N	418.482	3.537	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C2CC2)CC1	257237539	HGZNTPGXAYRTSD-UHFFFAOYSA-N	403.526	3.612	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2cc(OC)c(OC)cc2Br)c1C#N	6177736	FCSXFEOILKPVJF-ZVBGSRNCSA-N	419.279	3.634	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9361418	ZKDXKHYBTWDZHO-LJQANCHMSA-N	419.393	3.983	30	40	HHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20233130	SMROCVRBNMPPGD-OAQYLSRUSA-N	408.498	3.615	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	626415	QXRVWQFDFHBSRE-GAJHUEQPSA-N	419.477	3.935	30	40	HHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c1	3413602	PJQMBWLYISLZJD-UHFFFAOYSA-N	406.463	3.695	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccccc2F)n1C	3430333	ZBIHPSLVILNDLU-UHFFFAOYSA-N	417.491	3.606	30	40	HHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc(OC)c1OC	4987432	DEAUDTCDHQTNCH-NVXWUHKLSA-N	407.466	3.717	30	40	HHEB	
COc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3C)S2)cc1	5530789	VUJBXUPTGLYKKX-XSFVSMFZSA-N	409.511	3.732	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1	8378451	VSQDGYRVCLMUFB-OAQYLSRUSA-N	405.450	3.940	30	40	HHEB	
Cc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1C	13661150	TXLADILENRKEAD-JHGXHUTESA-N	411.483	3.592	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)cc1	22399267	OKSVJHBYLKWJLZ-UHFFFAOYSA-N	402.516	3.780	30	40	HHEB	
N#Cc1cccc(NC(=O)CN2CCC[C@@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1	26456452	KHTLQMGAKOLIGS-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
O=c1[nH]c2ccccc2nc1N/N=C1/CCCC[C@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	29763737	NJLQHHZVXQSJTR-XEUWRUEYSA-N	422.401	3.865	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3ccccc3)s2)CC1	32829725	RDHSJIQLFFHXGD-UHFFFAOYSA-N	405.483	3.912	30	40	HHEB	
COc1ccc(CN2C(=O)[C@H](C)S/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1	51366802	RCTODFURDRUVLG-GTFBMLEYSA-N	413.499	3.566	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CN[C@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1	96012774	HRIFSRQVBUIOMG-IFMALSPDSA-N	406.521	3.524	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1	102800007	XGNYVPGNTCTVRF-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1	102926684	WOZLCPMURISAQK-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@@H]1c1ccccc1	170233612	FYXXPAFNUNIXJZ-FQEVSTJZSA-N	424.453	3.988	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	226694174	AWLIAFIBRXBARA-SVPMTZDESA-N	418.449	3.654	30	40	HHEB	
CC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408719254	KJGDYSPZWRHRJL-ZOVQAKDCSA-N	421.452	3.639	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c1O[C@H](C)C(=O)O	409221079	KPJHFRXGZGQMBJ-GPLLRDDGSA-N	412.467	3.747	30	40	HHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccn1-c1ccc(Br)cc1	409360495	QLPGFWGROPBFES-UHFFFAOYSA-N	409.243	3.538	30	40	HHEB	
COc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)cc3)cc2C#N)cc1	1404359	SVLNDUCDIUXWFJ-UHFFFAOYSA-N	410.426	3.791	30	40	HHEB	
O=C1/C(=N\Nc2ccc(F)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	4499243	KMGIMTIFKQRPHD-GFMRDNFCSA-N	403.373	3.953	30	40	HHEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCOC)cc1	6381236	QTPNFUYRMCEHSD-NYHFZMIOSA-N	421.493	3.797	30	40	HHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc(OC)c1OC	6820452	DZLZNRHWMOXNJE-UONOGXRCSA-N	413.495	3.778	30	40	HHEB	
N#Cc1cccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	6888853	YCJPARBQGCJUEP-JLHYYAGUSA-N	409.511	3.775	30	40	HHEB	
C=C(C)CN(CC)C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2OC)cc1	12747472	VKZBXNJGUQYGTN-UHFFFAOYSA-N	402.516	3.559	30	40	HHEB	
C[C@@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O	12879327	ZPLFTSHDSUOVSG-PXNCGERRSA-N	419.433	3.841	30	40	HHEB	biogenic
CCN(Cc1ccc(Br)s1)C(=O)COc1ccc(C#N)cc1OC	12885417	YNPCTUGLHFEPOC-UHFFFAOYSA-N	409.305	3.818	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3sc(C)c(C)c3C#N)C2)s1	12899787	LJWADYNKRAVXFE-AWEZNQCLSA-N	423.585	3.646	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1	20132281	ODVFBCXKYHKPMZ-OAQYLSRUSA-N	420.465	3.581	30	40	HHEB	
CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1	35315985	HFDARGMYMHTWOJ-UHFFFAOYSA-N	407.451	3.965	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC	59135294	STQDOFBVTDSCSO-SFQUDFHCSA-N	408.385	3.743	30	40	HHEB	
N#Cc1cccc(NC(=O)N2CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)c1	95999053	YGSJHVVZWBKTMW-QGZVFWFLSA-N	406.490	3.822	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1	102705350	UECHIQOSCJGEKX-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1	102737361	ICSLDXPQNHRTEK-LFVOPCPISA-N	424.840	3.959	30	40	HHEB	
C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/NC(N)=S	408976723	SOIXGXJOMYYRDW-JLXMYUAZSA-N	418.567	3.520	30	40	HHEB	
COCc1cc(C)n(CC(=O)Nc2cc(Cl)c(Cl)cc2Cl)c(=O)c1C#N	409412409	WEQJOWVIPRULEW-UHFFFAOYSA-N	414.676	3.774	30	40	HHEB	
N#Cc1ccc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)cc1Cl	3359425	UHRVQGNQXFVZBQ-UHFFFAOYSA-N	406.755	3.523	30	40	HHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1	4700871	MOBNREDNNBKCCB-WXVFVKJXSA-N	401.463	3.815	30	40	HHEB	
C[C@@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1C#N)OCCCO3	5450741	WXQLORWPBXGBAE-CQSZACIVSA-N	411.889	3.931	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O	15905827	WOJPMEDNVCPNMW-MRXNPFEDSA-N	422.938	3.975	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(F)cc(F)c2)cc1	18222425	DIDFJVQPFNEISS-ZSEKCTLFSA-N	408.408	3.981	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	20083174	PNDHZODUOGZYKK-QGZVFWFLSA-N	403.793	3.532	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1	22608271	JRZWPWPLQNOHCU-ABKXIKBNSA-N	408.380	3.582	30	40	HHEB	
CCCCCCCNC(=S)NC(=O)c1ccccc1I	97940377	AXGCPDLXWSQCFB-UHFFFAOYSA-N	404.317	3.866	30	40	HHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccccc1[N+](=O)[O-]	100512577	YLJYJZHXPZLJRX-OQKWZONESA-N	406.427	3.909	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305669	RXRMASMNFAQLSS-CQOSDQHZSA-N	406.573	3.567	30	40	HHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101309365	AUADAQVWAYKGHA-QZDOXPCSSA-N	420.600	3.875	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	102799645	CFILMRWPJPIRED-LFVOPCPISA-N	410.426	3.825	30	40	HHEB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO	253500106	WKAQQKOGFMXBAK-HPKCBJKVSA-N	406.588	3.544	30	40	HHEB	biogenic
C=CCOc1ccc(C(=O)N(C)Cc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1	408713946	DKWHIIFJVQGAOZ-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCC(C)C	409129847	KYGYRFKRYPRWFZ-IBGZPJMESA-N	415.486	3.584	30	40	HHEB	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC[C@@H](Oc2cccc(F)c2)C1	612154915	LJALVXLSDUPXHT-MRXNPFEDSA-N	414.380	3.558	30	40	HHEB	
C[C@@H](Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O	1531385701	XYABZDJANIJKLF-FYHAJLKWSA-N	413.433	3.798	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(Cl)cc3)cc2)C(=O)NC1=S	683804	ZJUXWPOZZYUDAG-LDADJPATSA-N	412.898	3.732	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1	3485272	MJPCGHPMZQXRLJ-AWEZNQCLSA-N	408.483	3.979	30	40	HHEB	
O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1OS(=O)(=O)c1ccccc1	5683546	QBKWBSRVFDRWJU-CYVLTUHYSA-N	405.431	3.799	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)NCc1ccc(C)cc1	9542084	VPAXJQPZKMQNEH-UHFFFAOYSA-N	408.527	3.760	30	40	HHEB	
Cn1c(SCC(=O)NCCC#N)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2	12761627	RCILGAPPTDFXIU-CQSZACIVSA-N	417.604	3.817	30	40	HHEB	
C=CCOc1c(Br)cc(/C=N\NC(=S)NCC)cc1Br	34851502	AHWUFSIDOJLFSE-IUXPMGMMSA-N	421.158	3.594	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1	102934629	RNGUDDNYBYBHKN-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccc(C)cc3)n2)c1	223687889	LBQXQUKWFJFSGI-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC	408571043	MZWDMJMVUPJSGY-FQEVSTJZSA-N	424.482	3.706	30	40	HHEB	
Cc1sc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)c(C#N)c1C	409405916	IUZWVFINMYIESY-CPLUKWAASA-N	418.522	3.785	30	40	HHEB	
COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccnc2)C3=O)cc1OC	5782746	XADHDBNGQYKPPW-FBHDLOMBSA-N	403.390	3.934	30	40	HHEB	biogenic
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccn2C)n(Cc2ccco2)c1C	7855658	NLGIIBKCRHPHTQ-OAQYLSRUSA-N	405.502	3.732	30	40	HHEB	
Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccc(C#N)cc2)c1C	7983565	DFGJUTSXBYTBEA-GNNUASRNSA-N	417.509	3.835	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1	8267495	YKJZCBIVAHBPDO-MRXNPFEDSA-N	421.526	3.686	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)o1	16676223	DSLONOBPASJHBV-PJVVRLBUSA-N	405.410	3.694	30	40	HHEB	
C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccccc2)c1=O	28538753	KPZXFJLLSUHFNP-UHFFFAOYSA-N	410.499	3.877	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C1=O	39556677	PLCOOSOYUJPAHD-XDHOZWIPSA-N	402.410	3.677	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccco1	102875274	XGKGCWHQLGFXJV-NHFXJNLRSA-N	408.454	3.789	30	40	HHEB	
N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccccc1Cl	225872132	NPZXTZYYUGWSPP-UHFFFAOYSA-N	405.933	3.966	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc2cnccc12	408742284	QNDQWOVCTPERQF-IMQYADFFSA-N	408.870	3.655	30	40	HHEB	
CCOc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	408940019	NKCVMDNKTDBKJF-VCHYOVAHSA-N	414.277	3.732	30	40	HHEB	
N#Cc1cccc(N2CCOC[C@]3(CCCN(C(=O)c4cccc(Cl)c4)C3)C2)c1	2055819271	FALJSZWQUKGIJK-HSZRJFAPSA-N	409.917	3.971	30	40	HHEB	
CCCCCCCCCn1c(CN2CCCC[C@@H]2C)nc2c1c(=O)n(C)c(=O)n2C	2716143	LPDGREILBAHSFW-SFHVURJKSA-N	417.598	3.559	30	40	HHEB	
N#CCCN(C(=O)COC(=O)COc1ccc(Cl)cc1Cl)c1ccccc1	3318157	KZHRQKCNHKCBFP-UHFFFAOYSA-N	407.253	3.862	30	40	HHEB	
COCc1cc(C)nc(SCC(=O)Nc2cccc(Br)c2)c1C#N	6043970	NPANBOJHCDJBLD-UHFFFAOYSA-N	406.305	3.901	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCSCc2ccccc2C)cc1)S(C)(=O)=O	6207896	JJZNBDMTKABQFR-UHFFFAOYSA-N	418.584	3.610	30	40	HHEB	
C/C(=N\c1ccc(C(C)C)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	6782231	WIOKZTPYGCYNRS-CJLVFECKSA-N	418.519	3.678	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC	6855389	KSSUKXWJTVEBHD-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(Cl)s2)n(C[C@@H]2CCCO2)c1C	8473587	HWYFXKVFYAAJBT-HNNXBMFYSA-N	420.966	3.941	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9329220	UBAYKTVBYHISDG-IBGZPJMESA-N	424.409	3.685	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccc(Br)o1)c1ccc(F)cc1	9982683	DKWXJBIAAFMSQS-VQHVLOKHSA-N	421.222	3.684	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O	33679051	AMZXCBWZQRVKJI-LJQANCHMSA-N	415.405	3.620	30	40	HHEB	
Cc1cccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292180	ZVWZRQKDFWBOBV-UHFFFAOYSA-N	405.483	3.542	30	40	HHEB	
N#CCSc1ccccc1C(=O)NC[C@@H](c1ccccc1Cl)N1CCOCC1	40080629	RROQQXLZEVBSOV-IBGZPJMESA-N	415.946	3.759	30	40	HHEB	
Cc1ccc(C)n1-c1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1	408740257	JQCUOSNERXHZRG-LSCMLXDISA-N	416.506	3.861	30	40	HHEB	
CC(C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]2[C@@H](CCCN2C2CC2)C1	619848025	SWLJEMQBLMNGHS-UNMCSNQZSA-N	404.562	3.926	30	40	HHEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2cccc(Cl)c2)/C1=C(\O)c1ccc(F)cc1	102707432	MOEPEFOXWFKUFT-GROYHEBESA-N	409.804	3.895	30	40	HHEB	
C=CCn1c(-c2sc(NC(=O)CCc3c(C)noc3C)nc2C)n[nH]c1=S	12731040	IQCPTZCWASQGKN-UHFFFAOYSA-N	404.521	3.735	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(-c3ccccc3Br)o2)C(=O)O1	28605445	LNMWFKZZXLFXQY-JHTBKMLMSA-N	401.212	3.937	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cccs1	12970155	KWUMUDRMQXETBO-GOSISDBHSA-N	401.484	3.680	30	40	HHEB	
O=c1[nH]c2cc3c(cc2cc1/C=N/Nc1ncnc2sc4c(c12)CCCC4)OCO3	16995393	XDVOKNSMGUBUNT-KTZMUZOWSA-N	419.466	3.586	30	40	HHEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1	8426375	NMINESFVVLRGFR-UHFFFAOYSA-N	400.548	3.843	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1cccc(F)c1	409147525	MLGGRDVQKZLPES-HXUWFJFHSA-N	423.440	3.869	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635345	SYZHOQUHSWIHRH-DBOZTHHTSA-N	421.371	3.785	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32506835	JEFQMZIPFGKPEU-ZEYQEJGOSA-N	406.573	3.567	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c([N+](=O)[O-])cc1OC	975914	BIJWPOXZYGNWGO-PXNMLYILSA-N	403.391	3.643	30	40	HHEB	
C(=N/c1ccc(C2=NCCN2)cc1)\c1ccc(/C=N/c2ccc(C3=NCCN3)cc2)cc1	1691354	GCVHCUVOGBWZNW-LTTYKRRRSA-N	420.520	3.887	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C(N)=S)[C@H]2c1ccc(Br)cc1	2259033	HSNSPYAXXXDITF-ZDUSSCGKSA-N	407.333	3.663	30	40	HHEB	
CC(=O)c1ccc(OCC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)cc1	3449483	FGCABAFQPIQSNM-UHFFFAOYSA-N	424.507	3.922	30	40	HHEB	
Clc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c(Cl)c1	4974102	MMYJODYTHDNXIB-CIAFOILYSA-N	406.321	3.825	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)[C@H]2c2ccccc2)cc1	9015481	IIARNICRJAWENJ-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
N#Cc1ccccc1OCC(=O)OCC(=O)Nc1ccc(Cl)cc1C(F)(F)F	9665101	IIVXHIJUORMVRF-UHFFFAOYSA-N	412.751	3.791	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc3C2)c1C#N	10711552	MXPJKYHPSMDJTQ-AWEZNQCLSA-N	421.522	3.683	30	40	HHEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)c1	12418470	QHTKWQKBALLZBY-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
CN(Cc1ccccc1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1	12601855	KFWUMUIZJNXREJ-WPFOTENUSA-N	417.557	3.522	30	40	HHEB	biogenic,in-vitro
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N1CCN(c3nnc(C(F)(F)F)s3)CC1)C2	19460749	LTSVAMRKSHMWCL-SJKOYZFVSA-N	400.470	3.588	30	40	HHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1O	100215629	XKYBEHUDGSDSNA-AGYYIJPOSA-N	418.858	3.986	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)no1	102691058	YECBFMGCQLHWBJ-SELCWUDQSA-N	410.813	3.968	30	40	HHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	102873607	KNPPKYBYMYYRGQ-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2)cc1	102931028	DGJMVBWHZMPZCS-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1	408620058	MROCDTZWNBLWBA-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(OCC)c3)C2=O)ccc1OC	408743070	ULPYRJRWVHKZKJ-CPNJWEJPSA-N	422.506	3.654	30	40	HHEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)c3ccccc3)C2=O)ccc1OCC#N	409218867	LQGPEBLWOYWBLE-MOSHPQCFSA-N	422.462	3.907	30	40	HHEB	
CCOC(=O)c1c(C)oc2c1/C(=C\NCCCn1ccnc1)C(=O)c1ccccc1-2	103639050	CKTYYOUZIAVFOS-QGOAFFKASA-N	405.454	3.845	30	40	HHEB	
N#Cc1c(NC(=O)CSc2n[nH]c(N)n2)oc(-c2ccccc2)c1-c1ccccc1	12488034	WLSZRFHCKKDHKX-UHFFFAOYSA-N	416.466	3.916	30	40	HHEB	
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NC1CCCCC1	28215634	XZDSYNJDJPWXRK-HZHRSRAPSA-N	410.543	3.835	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1	100237223	PMMUZWPMXGIBDA-XKYUFEJVSA-N	423.472	3.524	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2ccccc2Cl)c1	13095684	MEXIJVNQXWTEOA-UHFFFAOYSA-N	412.921	3.774	30	40	HHEB	
COc1ccc2[nH]cc(CCNC3=C(C(C)=O)Cc4cc(OC)c(OC)cc43)c2c1	20161573	LHPZTBIOKARHTI-UHFFFAOYSA-N	406.482	3.882	30	40	HHEB	
Cc1nc(-c2ccccc2)cc(=O)n1CC(=O)Nc1sc2c(c1C#N)CCCC2	5608805	ITKFXTHCFDBKOC-UHFFFAOYSA-N	404.495	3.669	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O	4943159	LUBHWVWMVXKBKG-IBGZPJMESA-N	416.525	3.980	30	40	HHEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1ccccc1F	409070546	CBPRAZBSPXCJEK-UHFFFAOYSA-N	414.429	3.871	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1ncc(C(=O)Nc3ccccc3)c1N2	44859095	FRFDYNTWMSPDSN-NRFANRHFSA-N	400.438	3.863	30	40	HHEB	
Cc1cccc(C)c1-n1c(C)cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c1C	15018627	SVWAFXFRSUYNGT-ZMFRSBBQSA-N	422.508	3.923	30	40	HHEB	
C=CCn1cc(C#N)c(=O)c2cc(F)c(N3CCN(Cc4ccccc4)CC3)cc21	1775966810	BBMMEGFJGLVYCP-UHFFFAOYSA-N	402.473	3.520	30	40	HHEB	
CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2cc(Br)ccc21	4724190	RQOKZHWFFVMODG-MFUYTVRRSA-N	400.272	3.676	30	40	HHEB	
CC1=C(C(=O)Nc2ccccn2)[C@H](c2cnc3ccccc3n2)C2=C(CCCC2=O)N1	5095345	QIBBVLWWZQFVFP-QHCPKHFHSA-N	411.465	3.631	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccco1	8022685	KXLAVNCRXISKHI-GOSISDBHSA-N	414.414	3.581	30	40	HHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccccn3)c2ncn1-c1ccccc1	9158231	MYLQBFMIKHPBDJ-MZJWZYIUSA-N	417.432	3.561	30	40	HHEB	
O=C(/C=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	9539505	OETYWIZDFRCAJH-ONNFQVAWSA-N	420.874	3.929	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccccc3)nc(-c3ccco3)c2CO1	12324447	DBCNMHYQTNZGSF-UHFFFAOYSA-N	417.465	3.760	30	40	HHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cn1nc(C)c([N+](=O)[O-])c1C	12468410	HVWRKUUPGVPZGK-SRZZPIQSSA-N	424.417	3.819	30	40	HHEB	
C[C@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@H]1C	12529469	MWWAEOHWDCNAKS-HDICACEKSA-N	412.493	3.756	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	12632022	CIINWOTUKGZUTK-LTRAUPRXSA-N	415.446	3.504	30	40	HHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C[C@@H]2CCCO2)CC1	23805945	XCFUXXUDPLOMQV-IBGZPJMESA-N	407.539	3.646	30	40	HHEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2cccc3c2CCCC3)ccc1Cl	24865383	WPMBNUVOIOSDNF-UHFFFAOYSA-N	404.919	3.935	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCc2ccccc2)c(OC)c1	28290263	ACUPXOLAVISWCU-NRFANRHFSA-N	424.522	3.796	30	40	HHEB	
CC(C)c1ccc(-n2cnnc2SCC(=O)N[C@H](C#N)Cc2ccccc2)cc1	58162973	KSFZBZSBJABFPX-IBGZPJMESA-N	405.527	3.734	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)NC(=O)/C=C/c2ccc(Cl)cc2)cc1C(F)(F)F	59250712	WHXHDUQJZOGXFU-FPYGCLRLSA-N	414.792	3.749	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@@H](C)CC#N)c([N+](=O)[O-])c1	72307688	BNPZUZNSFQNVQY-HNNXBMFYSA-N	402.476	3.548	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1	102731430	LRBZJLPVEJTTPP-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1	102880808	YYVWKSYCSVYHTE-YDJIHCHBSA-N	408.429	3.555	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	104081717	JAGWWPNQILGWSB-NHFXJNLRSA-N	416.389	3.927	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccco2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	108521006	UCTSFUMCGKDVKP-NMOFPLQQSA-N	409.445	3.526	30	40	HHEB	
COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)c1	408749608	IAGZCCNSPBCRMT-KSEXSDGBSA-N	407.430	3.938	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)ccc3C)C2=O)cc(OC)c1O	409242753	YEKNTSKMSGVIEL-GZTJUZNOSA-N	422.506	3.577	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(C)cc2C)cc1	1004133	QDXSWZNJRMDGRW-UHFFFAOYSA-N	414.527	3.684	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2	4085120	QKDHNIHOHJXFFG-JGEAXALOSA-N	408.542	3.827	30	40	HHEB	biogenic
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC#N)c(Cl)c1	19898368	RSXCRWLTEHTSBP-IBGZPJMESA-N	420.852	3.984	30	40	HHEB	
O=S(=O)(/N=C(\O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Cl)cc1F	64696156	AQCXPCNYDGJTGD-UHFFFAOYSA-N	406.218	3.597	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1Cl	408818527	YIEUEWYXGFLKOL-LFIBNONCSA-N	408.841	3.635	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N/c1ccc(OC)cc1	409246579	IYCITPGPDUEPCO-TZIVZOBOSA-N	422.510	3.510	30	40	HHEB	
NC(=O)C(=NOC(=O)c1ccccc1F)c1nc(-c2ccc(Cl)cc2)cs1	584905964	JTXNYRFNYHQTNQ-UHFFFAOYSA-N	403.822	3.649	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(F)cc1	1432346	ZDXCZXCZJTWWRN-SIFCLUCFSA-N	413.470	3.681	30	40	HHEB	
CCOc1cc2c(cc1/C=C1/SC(=O)N(Cc3ccccc3C#N)C1=O)OCO2	4690110	DWMQNZDDOFHGQS-UFWORHAWSA-N	408.435	3.922	30	40	HHEB	
N#CCCN(CCN(CCC#N)C(=O)NC1CCCCC1)C(=O)NC1CCCCC1	4863644	SZRARLXMHCEYDQ-UHFFFAOYSA-N	416.570	3.502	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1	9615239	DYTCQFVFNSYPMY-AWEZNQCLSA-N	408.907	3.698	30	40	HHEB	
N#CCSc1ccccc1NC(=O)CNc1cccc(C(=O)NCC(F)(F)F)c1	11048245	JSTHATWMYADJFQ-UHFFFAOYSA-N	422.432	3.645	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1C	17044931	MYGHLRSDUVSONM-OAQYLSRUSA-N	424.497	3.794	30	40	HHEB	
COc1ccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)cc1OC	18222899	CFVALQMSYCKGOO-UHFFFAOYSA-N	400.482	3.778	30	40	HHEB	
COc1cc(OC)cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c1	20718734	DUYVEAFNEIDVAS-NSPYISDASA-N	408.414	3.659	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@@H](C)C(=O)N1CCCc2ccccc21	22613060	JXIWMYGUWVHQOA-INIZCTEOSA-N	403.438	3.775	30	40	HHEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)/C=C/c1ccc(SC(F)(F)F)cc1	95348782	HZURRCUOKVEIHC-RMKNXTFCSA-N	409.437	3.580	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1F	102748421	VXNSWCWFFOLFOT-WOOAAIBNSA-N	424.453	3.913	30	40	HHEB	
CCn1ncc(/C=N/Nc2nc(-c3cccc(OC)c3)cc(C(F)(F)F)n2)c1F	225390871	YOSQGMMRROJONW-NUGSKGIGSA-N	408.359	3.973	30	40	HHEB	
C/N=C1/S/C(=C\c2cc(Br)c(OC)c(Br)c2)C(=O)N1C	408857654	VOTONJBYKQTWDV-NZSUIAPYSA-N	420.126	3.752	30	40	HHEB	
C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCC4	2282245	CEEHUVYMLSIWIZ-UHFFFAOYSA-N	410.524	3.870	30	40	HHEB	
C=CCNC(=O)/C(=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)NC(=O)c1ccccc1	3066812	OYXLQDPXSMJUMQ-HKWRFOASSA-N	417.421	3.928	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1	8190399	MEHHECFRYVHDLF-UHFFFAOYSA-N	412.492	3.786	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(O)cc3)c(=O)oc2c1	12894981	FWFZLVKTTCKYQG-UHFFFAOYSA-N	407.466	3.663	30	40	HHEB	biogenic
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccs2)c1	16749890	RHBOKUUSUNKTFL-SFHVURJKSA-N	401.484	3.762	30	40	HHEB	
COc1cc2c(cc1OC)[C@H](c1cc(OC)c(O)c(OC)c1)C1=C(CCCC1=O)N2	18197201	UQUFGPAMDVYNNW-NRFANRHFSA-N	411.454	3.991	30	40	HHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20231529	CAUQLUYLEBAJCA-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
CCOc1c(Br)cc(Cl)cc1NCC(=O)NC1(C#N)CCCC1	40039049	SRVAANARKSIGNK-UHFFFAOYSA-N	400.704	3.866	30	40	HHEB	
N#Cc1ccc(CSCC(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	48332357	GNDNTNIDFHFPIZ-UHFFFAOYSA-N	420.460	3.554	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(F)cc1	104185682	TVVGXGACCBNJOX-NHFXJNLRSA-N	405.429	3.534	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OCC)cc1	224606655	OCYOOVXHILKSJM-UHFFFAOYSA-N	403.500	3.952	30	40	HHEB	
Clc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccccc2Cl)c1	408735004	IWOUXNJIFRXHNO-AWQFTUOYSA-N	400.229	4.509	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OCC	409214856	ZKJLTVOSRVHMMI-WOJGMQOQSA-N	419.499	3.886	30	40	HHEB	
N#Cc1cc(C(F)(F)F)ccc1S(=O)(=O)N1CC[C@H](Oc2cccc(F)c2)C1	612154914	LJALVXLSDUPXHT-INIZCTEOSA-N	414.380	3.558	30	40	HHEB	
COc1ccc(OC)c([C@]2(O)CS/C(=N/c3cccnc3)N2Cc2ccco2)c1	102588307	HVCZYYJRZFUQRZ-DVSFFSCISA-N	411.483	3.774	30	40	HHEB	
Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@H]2c1ccc(F)cc1	10339113	ACYMLAJZAINPJT-KBXCAEBGSA-N	401.445	3.738	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	103370637	OPLFDEIJNKNHRL-XGIGFIBQSA-N	410.455	3.741	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4C)CC3)o2)cc1	12418403	NFQCIYKFKBCTCT-UHFFFAOYSA-N	416.481	3.883	30	40	HHEB	
O=C1C[C@@H](SC(=NCCCO)Nc2ccccc2)C(=O)N1c1cccc(Cl)c1	2095370	QEWPCIQPGOZBED-QGZVFWFLSA-N	417.918	3.556	30	40	HHEB	
COc1ccc2cc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)c(C)nc2c1	12787468	GKPJYISEIYFPTF-QHCPKHFHSA-N	418.472	3.714	30	40	HHEB	
N#Cc1cc(C(=O)c2ccccc2O)cn2c(=O)c3c4c(sc3nc12)CCCC4	7714853	NDYOMUYEJSNQOW-UHFFFAOYSA-N	401.447	3.596	30	40	HHEB	
COCc1cc(C)nc(N/N=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)c1C#N	409211293	IOBWBGJASLWGKY-MYKKPKGFSA-N	418.413	3.950	30	40	HHEB	
CN(C)/C=C1/S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N(c2ccccc2)C1=O	31912886	KQXRVIKXRZGNMD-UIJPVKIYSA-N	421.931	3.568	30	40	HHEB	
Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	4496203	YQJKBWQUCHFIMA-CQSZACIVSA-N	402.541	3.856	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C)s2)nnc1-c1cc2ccccc2o1	4519841	VKCGLONEKBBUNS-UHFFFAOYSA-N	412.500	3.768	30	40	HHEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	6878882	QHZGPPZEALXLJT-POJNRUHKSA-N	422.462	3.639	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccc(COc4ccccc4)o3)CC2)cc1	17843152	ZXXCTCKKYXTILV-UHFFFAOYSA-N	401.466	3.688	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	19348009	CHFXGVQIMBWUMV-QGZVFWFLSA-N	403.793	3.532	30	40	HHEB	
O=C(O)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	19904642	LMAPSXZOBXTULV-KRWDZBQOSA-N	403.793	3.532	30	40	HHEB	
COCCn1c(SCC(=O)N(CCC#N)c2ccccc2)nnc1-c1ccccc1	24169103	RCROTOAIYIUJQC-UHFFFAOYSA-N	421.526	3.630	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1C(=O)OC	32789493	RARWIKORICIAJG-UHFFFAOYSA-N	422.510	3.572	30	40	HHEB	
CCNC(=O)c1ccc(NC(=O)Nc2ccc(NC(=O)OCC)c(C#N)c2)c(C)c1	89977504	JMSQTMOQWJCWHV-UHFFFAOYSA-N	409.446	3.829	30	40	HHEB	
Cc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	220359934	RGYJUEMOURDJAL-AWEZNQCLSA-N	405.907	3.508	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1354988	DTCJQQCHNVLMIQ-UHFFFAOYSA-N	407.451	3.617	30	40	HHEB	
COc1cccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)c1	4518351	QMHIFQYUJQGGTI-UHFFFAOYSA-N	406.467	3.502	30	40	HHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1	102733922	RWSWXLUYOUEPKZ-WOOAAIBNSA-N	424.409	3.528	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1	105410572	GTEDFCAJNSRIDG-MUQHVJSCSA-N	418.449	3.654	30	40	HHEB	
C/C(=N/NC(N)=S)[C@@H](CN(C)C)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102948956	NDZYRJXOFCMJRG-NKCAYDTJSA-N	424.570	3.519	30	40	HHEB	
O=S(=O)(C/N=C(\NC(=S)Nc1ccccc1)c1ccccc1)c1ccccc1	6023519	AFJFQZDRBQNZGK-UHFFFAOYSA-N	409.536	3.851	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1O	14011186	BWDLYZYEMYDASH-UNOMPAQXSA-N	420.465	3.803	30	40	HHEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl	409068357	QZFCJTZRXOCYSU-UHFFFAOYSA-N	402.830	3.931	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)/C=C/c2ccc3c(c2)OCO3)C(C)(C)c2ccccc21	32896041	IISMJUKIPZWRAP-CPPYEVLVSA-N	405.450	3.852	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	33655178	AVIXOVHIYMFHQP-VPIDWNSDSA-N	417.527	3.703	30	40	HHEB	
COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1C	8369129	YDVRUQYXKMTXSK-UKWGHVSLSA-N	407.264	3.900	30	40	HHEB	
CC(C)Cc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CCCC2	20573495	CDSSYFXFQZZHEM-UHFFFAOYSA-N	402.542	3.993	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@H]1c1cccc(Br)c1	2463616	RQYHRXGJSUTFGM-NHYWBVRUSA-N	421.316	3.827	30	40	HHEB	
CSc1ccc(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)cc1	4945701	UXTDNGVQHWCJQQ-UHFFFAOYSA-N	403.510	3.620	30	40	HHEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc(F)cc1	4953161	WAHDVZAPRVNXQO-CDDKBXLESA-N	409.413	3.668	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2ccc(Br)cc2)cc1	5445545	MOKXSCQMTKQAEW-INIZCTEOSA-N	402.244	3.666	30	40	HHEB	
O=C(O)c1ccccc1C(=O)N1C(=O)/C(=N\c2ccccc2[N+](=O)[O-])c2ccccc21	8385859	MRLBVZKELJBQQG-NMWGTECJSA-N	415.361	3.601	30	40	HHEB	
CCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)O)cc1	9042045	BXZAAOBGHKFHNM-OAHLLOKOSA-N	415.405	3.507	30	40	HHEB	
O=C(Nc1ccccc1)/C(=N\Nc1ccc2c(c1)OCCO2)C(=O)c1ccccc1	12625288	QZJUULHPINVYJH-QLYXXIJNSA-N	401.422	3.747	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)[C@H]3Cc4ccccc4S3)n2)n[nH]c1=S	12789199	CZHYSSOECNMBEG-CQSZACIVSA-N	415.569	3.829	30	40	HHEB	
CC(C)N(C(=O)CSc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(C)C	12795302	QLSSGNKOFHGMKK-UHFFFAOYSA-N	411.531	3.525	30	40	HHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N(CC)CC)cc2)ccc1OC	14400526	GVEUQEPWPRQNJC-UHFFFAOYSA-N	402.516	3.707	30	40	HHEB	
C=CCCNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2	17124179	MPNIKMCJKZXRNX-UHFFFAOYSA-N	409.559	3.562	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12	32994470	IBCVVLREJSTTMP-MZBCUIFASA-N	409.964	3.665	30	40	HHEB	
COc1ccc(NC(=S)NCCNc2nc3cc(C)ccc3cc2C#N)c(OC)c1	35312181	IKVSQGUPUNJJTI-UHFFFAOYSA-N	421.526	3.831	30	40	HHEB	
CN(C(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1)c1ccc(C#N)cc1F	58341896	OPJMZRMWDMRECF-UHFFFAOYSA-N	423.469	3.799	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)c1	96101687	MDTGXLCIOSBXKS-NRFANRHFSA-N	417.465	3.560	30	40	HHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102714233	CQXITBHANCOKGD-SELCWUDQSA-N	424.409	3.528	30	40	HHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccco1	102737360	ICSLDXPQNHRTEK-WOOAAIBNSA-N	424.840	3.959	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	106361228	SMQKFABVURPXRP-KNZUWYGCSA-N	417.421	3.694	30	40	HHEB	
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1cccc(F)c1	409068856	JMTRSEDFULHCQR-UHFFFAOYSA-N	414.429	3.871	30	40	HHEB	
C=CCOc1c(Br)cc(/C=N\N2C(=O)CSC2=S)cc1OCC	409348937	TUYIDHRHJZRNQN-IUXPMGMMSA-N	415.334	3.607	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@H]2CCS(=O)(=O)C2)cc1	4183136	ZNJDEPHJAADZPC-SFHVURJKSA-N	419.930	3.734	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1ccccc1	5799396	KQTWEFSXRSGIPB-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(N4CCOCC4)cc3)S2)cc1	6517928	OCQCSZURDOHSOZ-HMMYKYKNSA-N	409.511	3.814	30	40	HHEB	
N#Cc1ccc(/C=C/C(=O)N2CCN(Cc3ccc(Br)s3)CC2)cc1	25685622	BDAJOTIWBABKRV-VMPITWQZSA-N	416.344	3.740	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)NCCc3ccccc3)nc2cc1OC	34791614	PUAUVNSJDCFQTJ-UHFFFAOYSA-N	407.495	3.575	30	40	HHEB	
N/C(=N\OC(=O)CCCc1nc(-c2ccc(F)cc2)no1)c1ccc(Cl)cc1	41156128	IGORWWJGLVICPG-UHFFFAOYSA-N	402.813	3.716	30	40	HHEB	
COCCOc1ccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)cc1	44027680	IDWHYBNKIIKPPL-DHZHZOJOSA-N	418.493	3.993	30	40	HHEB	
C=CCc1cc(CN2CCc3nc(-c4ccccn4)nc(O)c3C2)cc(OC)c1OC	72339909	VBOFMDFQRWSRBG-UHFFFAOYSA-N	418.497	3.548	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)[C@@H](C#N)c2nc3cc(F)ccc3s2)cc1	95951145	DZADGAWSBWVIAZ-OAHLLOKOSA-N	402.472	3.648	30	40	HHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102861303	VDYSLVIVRNCNHD-ISYIFQNYSA-N	413.857	3.646	30	40	HHEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)C(=O)N1C	408933308	ALVRVRZIKHACQD-ITWSTJDGSA-N	403.891	3.978	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OCC	409208042	ALIGMJGLXFHJHU-AQTBWJFISA-N	418.515	3.555	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(F)cc2)c2ccccc21	1889273	ZBYBZEPETVKYFE-HNENSFHCSA-N	408.429	3.658	30	40	HHEB	
C=CCNC(=S)N/N=C/C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2)CC1	3268229	OXQKSQPWJCZCCG-RWOQWNJLSA-N	416.978	3.739	30	40	HHEB	
O=C1/C(=N\Nc2ccc(F)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	4578388	GQJRAMQPVUEHOM-GFMRDNFCSA-N	403.373	3.953	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)C34CC5CC(CC(C5)C3)C4)cc2C1=O	9702189	BSJKGUYQIYPRNB-JZBBYPHDSA-N	421.493	3.799	30	40	HHEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CCc3cccc(C)n3)CCCCC2)cn1	12144131	RSBAZVIYKULNRK-UHFFFAOYSA-N	404.514	3.547	30	40	HHEB	
CCc1cccc(CC)c1/N=C1\NC(=O)[C@@H](CC(=O)NCCc2ccccc2)S1	12995506	WROODXGDKZQJQR-LJQANCHMSA-N	409.555	3.780	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	13003383	KQGBGRFPCDMIPA-KRWDZBQOSA-N	409.354	3.576	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1	18204411	XXEWWRWOYLZLNV-LJQANCHMSA-N	401.422	3.658	30	40	HHEB	
CN(CCOc1ccc(Br)cc1)C(=O)COc1ccc(C#N)cc1Cl	28141806	XWBVKPNTTRUMKH-UHFFFAOYSA-N	423.694	3.890	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(F)ccc21	32089075	BHMLRMGPURTDKI-HSZRJFAPSA-N	400.413	3.577	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	34853445	CNGYIJUOEZJSSY-HEFCMCLBSA-N	411.498	3.561	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	96300441	OOACPXDVCXQTAT-NRFANRHFSA-N	401.466	3.860	30	40	HHEB	
CCOc1ccc(N2C(=O)C[C@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1	100587645	NKNHTJQLDSYCIU-IBGZPJMESA-N	409.511	3.975	30	40	HHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	101313593	XTWNEOPZBPARAA-JBCNATCCSA-N	424.497	3.526	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1	102703012	ZKBHCRVRBNQCTJ-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2sc(C)c(C)c2c1=O	784824	HPBCMMSRUZWWNG-UHFFFAOYSA-N	411.552	3.942	30	40	HHEB	
N#Cc1ccccc1NC(=O)CSc1nc(-c2ccc(Br)cc2)n[nH]1	3336318	TYHBXXQOETVQBZ-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
Cc1cc(Cl)ccc1OCc1n[nH]c(SCC(=O)Nc2cccc(C#N)c2)n1	6590725	YFAQOMUHSVBGQL-UHFFFAOYSA-N	413.890	3.948	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccccn1	102545119	VQIMFLVNXSCVNF-JBCNATCCSA-N	407.514	3.544	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2)s1	102622567	MVILPWUMHAMGDR-REQDGWNSSA-N	415.521	3.948	30	40	HHEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(N2CCOCC2)c(F)c1	409124747	CJYHPROFRMDLEE-PDGQHHTCSA-N	401.438	3.693	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3C[C@@H]3OC=CC(=O)[C@@]32O)C1	585162565	GGMQMMWXKLUQEJ-RUMJIURBSA-N	400.515	3.704	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccc(C)cc1	938162	QBDQPBDVETYSJB-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cnccn1	2389669	NLKQRIRRDJDJIY-UHFFFAOYSA-N	400.895	3.614	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	5347505	LWMMFMTUCHCDBF-LJQANCHMSA-N	413.437	3.582	30	40	HHEB	
Cc1ccc(-c2nnn(CCC(=O)Nc3sc4c(c3C#N)CCCCC4)n2)cc1	7061086	SQSUQXXITGHVSG-UHFFFAOYSA-N	406.515	3.879	30	40	HHEB	
CC(=O)C1=C2Nc3ccccc3N2C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H]1c1ccccc1	9644737	FBDGJYLEOZOVLA-PKTZIBPZSA-N	423.472	3.842	30	40	HHEB	
Cc1ccc2c(c1)C(=O)CC1(CCN(C/C(O)=N/c3nnc(C4CC4)s3)CC1)O2	19218325	HWTVIDHRLZJYIR-UHFFFAOYSA-N	412.515	3.812	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	20150049	JRSIDAZEBIBBIG-NRFANRHFSA-N	419.481	3.748	30	40	HHEB	
COC(=O)C(C(=O)CSc1nc(C)c(C)n1CC(C)C)=C1Nc2ccccc2N1	26051347	UUWFPQOABQLWCP-UHFFFAOYSA-N	414.531	3.739	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccc(OC)c(OC)c3)N(C)C)o2)cc1	27991333	YUYJQRBVQVZKGX-IBGZPJMESA-N	422.485	3.954	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@H](C)c1nc2ccccc2s1	32342877	CCHNIXVYUZKAAC-OAHLLOKOSA-N	418.526	3.980	30	40	HHEB	
C[C@@H]1Sc2ccc(C(=O)Nc3cc(C#N)cc([N+](=O)[O-])c3Cl)cc2NC1=O	89919862	YVJKBFNLMRFSOB-QMMMGPOBSA-N	402.819	3.805	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1ccc(N(C)[C@H](C)CC#N)c([N+](=O)[O-])c1	106921831	BNPZUZNSFQNVQY-OAHLLOKOSA-N	402.476	3.548	30	40	HHEB	
CC(C)COc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408600102	UNDMRKKFLMZQTM-HZHRSRAPSA-N	409.538	3.553	30	40	HHEB	
C#CCOc1c(/C=C2/SC(=O)N(CCC)C2=O)cc(Br)cc1OC	409361459	RYWUMHZDFVXOBF-NTEUORMPSA-N	410.289	3.916	30	40	HHEB	
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccccc3)cc2)n1	6085450	HJWPUFMBOFCVGD-UHFFFAOYSA-N	402.454	3.593	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2CCOC)c1C	8232167	MYHWMXUQQFEXGK-UHFFFAOYSA-N	411.531	3.566	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1	11914615	NOYPCNFGUBFIQV-OAQYLSRUSA-N	409.482	3.600	30	40	HHEB	
O=C1N/C(=N/N=C/c2ccccc2O)S[C@@H]1Cc1ccc(SC(F)F)cc1	18209110	HCTFNLOJTXUFKE-SBUZPKSBSA-N	407.467	3.871	30	40	HHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1	18265184	DWTMLYTXNCKLHD-IUXPMGMMSA-N	413.411	3.614	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	20131198	JABKYZXXEULFGV-GOSISDBHSA-N	402.853	3.619	30	40	HHEB	
CCOC(=O)COc1ccc2ccccc2c1/C=N/NCc1ccc(OC)c(OC)c1	20196746	SVUZZWPDAJFIFV-CVKSISIWSA-N	422.481	3.923	30	40	HHEB	
N#Cc1c(-c2ccc([N+](=O)[O-])cc2)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3	101370136	HAEGVRJAFIKKKH-UHFFFAOYSA-N	414.421	3.799	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102897323	XZUHRGZNFRLHHY-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	218118044	XXBYXBGOILPLRX-SLFFLAALSA-N	405.903	3.835	30	40	HHEB	
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(Cl)c2Cl)s1	223233634	WPHKNLBSUXGADM-UHFFFAOYSA-N	412.345	3.932	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccccc1Br	408536954	UDNWDYCYBQPMOY-GFCCVEGCSA-N	420.650	3.704	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(N(C)C)cc2)C1=O	409053079	KDCQIVYKKKZJJN-JXAWBTAJSA-N	422.506	3.614	30	40	HHEB	
CCOC(=O)[C@](NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050134	VRZOKRZWVVZDNI-KRWDZBQOSA-N	419.469	3.887	30	40	HHEB	
C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(OCC)cc1	2419006	CMJLPGVWUWZTOD-VULFUBBASA-N	424.464	3.761	30	40	HHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/[C@@H]1C(=O)N(c2ccc(C)cc2)N=C1C	6783550	WVKIJQUSAUBAIC-OEBVFIGYSA-N	401.470	3.530	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cc(-c3cccs3)nc3ccccc23)n[nH]c1N	8709893	IZJJFJSYLHYYKZ-UHFFFAOYSA-N	402.483	3.503	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Cl)c(Cl)c1	8743639	DSVMPONWIRSDCW-GHNGSUTGSA-N	419.308	3.977	30	40	HHEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccs3)CC2)cc1	12143975	RCIHZRLNRIJHQO-HSZRJFAPSA-N	419.550	3.559	30	40	HHEB	
CO[C@@H]1CCC[C@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)C1	12222499	VULOITMWUDCTRP-LEWJYISDSA-N	423.557	3.806	30	40	HHEB	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C	12659176	UGMWRFLQZPETPD-LAKBRAPYSA-N	404.547	3.554	30	40	HHEB	biogenic
N#Cc1ccc(N2CCC(C(=O)Nc3ncc(Cc4ccccc4)s3)CC2)nc1	12763254	YPOWZRAQDDGFHT-UHFFFAOYSA-N	403.511	3.856	30	40	HHEB	
C=CCOc1ccc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@H]2c2ccco2)cc1	40066934	HTIANTBNSDSUEJ-IBGZPJMESA-N	420.421	3.972	30	40	HHEB	
COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218225244	AKNYKZKIJMYCMC-CEXWTWQISA-N	420.328	3.854	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218358600	CAECGPPQYXRPLD-WSTZPKSXSA-N	403.887	3.661	30	40	HHEB	
C=CCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OCC	408935469	HGCOCKYQLWVFSR-KPKJPENVSA-N	413.211	3.571	30	40	HHEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2c1CCC2	1514814	KXTLVTOMFUAXAN-UHFFFAOYSA-N	415.540	3.535	30	40	HHEB	
C=CCOC(=O)COc1ccc2c(-c3cc4ccccc4oc3=O)cc(=O)oc2c1C	2125945	CKLAWPVPSUTUOT-UHFFFAOYSA-N	418.401	3.983	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	5446269	VJUQQUCZZOGVMU-HOGKFDNTSA-N	422.525	3.685	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1	8996757	QBWWNTOQWHFIPV-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
CO[C@@H]1CCC[C@@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)C1	12222497	VULOITMWUDCTRP-NHCUHLMSSA-N	423.557	3.806	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2C)c1	12819627	FEAWOSHFXZBVCY-UHFFFAOYSA-N	420.542	3.935	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1cccs1	19973943	FMAGAGXPUZYWHI-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1[C@H](C)NC(=O)c1ccccc1	32579353	CYTHPZYBDWHVSX-HNNXBMFYSA-N	419.510	3.636	30	40	HHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1	222995343	OARBAYLUKUQGAR-MRXNPFEDSA-N	400.906	3.611	30	40	HHEB	
N#Cc1cccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)c1	225848124	GKQMFGWHUUTTTP-UHFFFAOYSA-N	403.463	3.562	30	40	HHEB	
COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)ccc1O	408731181	YGQMAKZQDLQWNK-BUVRLJJBSA-N	422.506	3.898	30	40	HHEB	
CCOc1cc(Br)c([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	6387728	CJRZRPXTEHKCPX-INIZCTEOSA-N	413.337	3.628	30	40	HHEB	
COc1cc(/C=N/c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC(C)=O	1092362	HPXTWMJBLNECGS-PXLXIMEGSA-N	416.499	3.546	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3Cl)CC2)sc2c1CCCC2	35535131	AJYOFQCOOHXYPX-UHFFFAOYSA-N	414.962	3.913	30	40	HHEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Cl)cc(Cl)c3)C2=O)c1	408535956	PGIRDINNVMQFBD-OAHLLOKOSA-N	406.225	3.604	30	40	HHEB	
COc1ccc2cc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)c(C)nc2c1	12787473	GKPJYISEIYFPTF-HSZRJFAPSA-N	418.472	3.714	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	5799426	XODWHYOQZUOGTH-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(nc(N3CCCCC3)[nH]c1=O)N2	20673932	JNNSVXRJQZBJCM-QGZVFWFLSA-N	410.905	3.978	30	40	HHEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C)c1	409407046	SGPTYDVOVOVYKA-YHDSQAASSA-N	416.477	3.724	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC#N	409290906	NWKKSFJDXMEMHA-UHFFFAOYSA-N	411.259	3.506	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1)S(=O)(=O)c1ccccc1	224470808	XLHHCWIMKVANHY-KJXAQDMKSA-N	424.566	3.982	30	40	HHEB	
C=CCN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(Br)cc1	224728011	MXQDOOWREGXBPU-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NC3CCCCC3)o2)cc1S(=O)(=O)N1CCCC1	40267115	VKCIELAMBCTTMU-UHFFFAOYSA-N	404.492	3.644	30	40	HHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccnc1	2369395	RPNCZAKXCBMTSW-VULFUBBASA-N	413.485	3.506	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H](CO)c3ccccc3)c(=O)oc2c1	8764365	FVMVFHUFCOAVNS-JOCHJYFZSA-N	421.493	3.839	30	40	HHEB	biogenic
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(C)c(C)c1	32776976	LPCUUYSSRJPRRW-UHFFFAOYSA-N	413.591	3.840	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)c1	102876797	RPEHRUTYYYCGQE-NHFXJNLRSA-N	404.422	3.614	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1C	108971584	JEIWOKMPJDDDJB-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)cc1	408629824	IOKAZGDOPJKTIE-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)cc1[N+](=O)[O-]	408722900	HPFJANYLYIACCC-PBAMADHZSA-N	417.421	3.694	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(Cl)c2)o1	702756	PATGTGZENOSISQ-CRAIPNDOSA-N	401.846	3.999	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	2388906	JTTQKGCWAIMGOU-XIXVAHAYSA-N	404.449	3.716	30	40	HHEB	
COCCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1	4444647	BHQQVFLDROFRHD-MRXNPFEDSA-N	421.526	3.891	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	5576764	PKFFKWUVHJRHLQ-LFVOPCPISA-N	416.880	3.853	30	40	HHEB	
O=C1CCCC(=O)C1=NNc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12	6530239	ZHURGEQKYKKJND-UHFFFAOYSA-N	410.437	3.777	30	40	HHEB	
C[C@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NC1CCCCC1	12794988	MPIMEUJHTLRWBB-AWEZNQCLSA-N	423.542	3.717	30	40	HHEB	
N#Cc1ccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	100006179	YLUCYUXGDUKTCU-NJNXFGOHSA-N	410.393	3.685	30	40	HHEB	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21	102666037	WHNVCGGPGNULAM-BHIFYINESA-N	410.433	3.975	30	40	HHEB	
N#Cc1nc(COc2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	138146000	TYNMMMVEMZIZTK-LSDHHAIUSA-N	422.872	3.564	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccccc1	224470242	HUDBYVUAWPSYJU-UHFFFAOYSA-N	412.555	3.936	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242463647	DGHZLDFYBBEGLN-IPMKNSEASA-N	420.328	3.935	30	40	HHEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1)c1ccccc1O	408724729	AFMDPGTWMUFHSF-JVWAILMASA-N	403.490	3.569	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCC#N	408981917	DRIVVAMZYDZNSI-HKWRFOASSA-N	415.449	3.546	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2sc(C)c(C)c2c1=O	2622909	YJWLBEDUTYCDJD-UHFFFAOYSA-N	424.551	3.869	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1	7715583	QBVJQLAVNXVVIY-ZDUSSCGKSA-N	407.451	3.859	30	40	HHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(Cc2cccnc2)CO1	20648851	TVUILFZCHNDEHZ-AFPJDJCSSA-N	414.417	3.779	30	40	HHEB	
N#Cc1c(NC(=O)COc2ccc(I)cc2)sc2c1CCC2	1444046	ZWRPBADILJGPIL-UHFFFAOYSA-N	424.263	3.731	30	40	HHEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCCC4)CC2)cc1	34864623	JVPFFVWAZSQDRD-UHFFFAOYSA-N	424.570	3.658	30	40	HHEB	
Brc1ccc(/C=N/c2nc3ccccc3n2CCN2CCOCC2)cc1	5286560	COUYIZUHPKEISL-PXLXIMEGSA-N	413.319	3.882	30	40	HHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C)cc1	4699895	KCKCEZBMTNMGFX-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(OC)c(Cl)c1	224953535	AEPKRIBTRHCUMJ-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
C#CCOc1c(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cccc1OC	96193426	VFWCUZXSQAFNSC-WJDWOHSUSA-N	424.840	3.865	30	40	HHEB	
C=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015295	MZVHLWAXRDSOEV-VWLOTQADSA-N	412.537	3.833	30	40	HHEB	
C/C(=N/N=C1/NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(F)cc1	8445762	FQQQFTXLJFHBOH-PDHRUYIUSA-N	418.881	3.820	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c1	20150012	XXBZKGLGKONJFY-NRFANRHFSA-N	408.498	3.534	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccncc1	6785268	NGVZFDUTFPMPSA-MRJHHRETSA-N	419.481	3.591	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1N1CCCCCC1	12421096	UXDHYQLOZZCMGU-UHFFFAOYSA-N	414.531	3.768	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C/C(=O)c2ccc(OCC(=O)O)cc2)cc1OC	13357444	VIOOYBLEYKIBLT-RUDMXATFSA-N	400.814	3.720	30	40	HHEB	
Cc1cc(-c2cnc(N3CCCC3)nc2C2CCN(c3ncccc3C#N)CC2)on1	13566972	KHPFUPXLWHUESY-UHFFFAOYSA-N	415.501	3.691	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)ccc1OCc1ccccc1	100175873	SMXYZILQXMJANA-CDULMJALSA-N	416.477	3.805	30	40	HHEB	
CC(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302143	JXYWDEBLIFHMJP-QZDOXPCSSA-N	414.552	3.725	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1	101390059	DGORHNKKUOXTDZ-CFCDZYJOSA-N	400.475	3.963	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)c1	218509321	MCPXPNJRHQXRAI-UHFFFAOYSA-N	400.500	3.597	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1	219999761	JKMSJCWPCNUBFV-UHFFFAOYSA-N	414.527	3.924	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC(C)(C)C)cc1)S(=O)(=O)c1ccc(OC)cc1	224483214	KQSBULTXPILSRC-UHFFFAOYSA-N	416.543	3.600	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCC[C@@H]3C)c3ccccc23)C1=O	409146501	UKWRHPOADJKOSO-SMEDBKPVSA-N	421.522	3.712	30	40	HHEB	
CC1=C(C(=O)N2CCCCC2)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	4687727	DLKBLTSGAPGIEO-OAQYLSRUSA-N	409.486	3.884	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1	4943718	FYMOQAGUBRMXRM-UHFFFAOYSA-N	423.469	3.899	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccccc1OC	4945546	BTQGZYYESFCLJN-UHFFFAOYSA-N	405.483	3.669	30	40	HHEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccc(C#N)c4)c(=O)n2C3)cc1	5437531	XFUSRFXWPWRMGR-SIKLNZKXSA-N	420.472	3.518	30	40	HHEB	biogenic,in-vitro
COCCC[C@@]12C=C(OC)C(=O)C=C1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	5664164	MGRROSGQJHVTOU-RUGFAHKUSA-N	418.486	3.830	30	40	HHEB	
COc1ccc(OC)c([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c1	7717944	UKWZMXFXOAMVDP-GOSISDBHSA-N	411.527	3.901	30	40	HHEB	
C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	10807489	TUOBAPZUUKUGFO-GFCCVEGCSA-N	422.422	3.774	30	40	HHEB	
O=C(O)CCc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccs3)c2)cc1	22756404	CCSGQRCHKFGAOQ-UHFFFAOYSA-N	411.504	3.966	30	40	HHEB	
N/C(=N\OCC(=O)NCc1cccc(Cl)c1)c1ccccc1OCc1ccccc1	58198354	LSIJZNZZDPGNDJ-UHFFFAOYSA-N	423.900	3.872	30	40	HHEB	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1	59523099	ORYWAHGTJZDRPW-GJYIUCAPSA-N	406.464	3.585	30	40	HHEB	
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C	100198442	GPUKJBWKCSSIMY-CNAJZPKWSA-N	415.472	3.882	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	100895787	HDJWKCSBYINSBM-CAUPHXMNSA-N	402.497	3.689	30	40	HHEB	
COC(=O)c1ccc(Cl)c(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)o2)c1	409404901	FHNGIOGISOYCIA-OGCKGYDTSA-N	424.840	3.528	30	40	HHEB	
CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1	1531134685	YILWVBFAXSCNGQ-NHDPSOOVSA-N	417.307	3.998	30	40	HHEB	
C=CCOc1ccc(-c2nc3s/c(=C\C=C\c4ccccc4OC)c(=O)n3n2)cc1	2703785	MJKQBUACGSMJHJ-RQIKSRJSSA-N	417.490	3.604	30	40	HHEB	
Oc1ccc(O)c(/C=N\Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c1	4733413	HJFOWHYWAWTHFF-CFRMEGHHSA-N	410.437	3.885	30	40	HHEB	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1	5478080	ZFOQTPPUNPWYRD-ZLNRFVROSA-N	409.445	3.605	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1cccc(F)c1	8132265	ANNQXTZVMZBJFK-INIZCTEOSA-N	415.490	3.972	30	40	HHEB	
C=CCc1c(OCC(=O)NC2CC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8792540	BAVIFLQGTGNVOP-UHFFFAOYSA-N	423.472	3.978	30	40	HHEB	biogenic
COc1cc2c(cc1OC)CN(C(=O)CO/N=C(\C)c1cc3ccccc3o1)CC2	14318567	MUQSKWZBXHOCBH-BUVRLJJBSA-N	408.454	3.776	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccccc2SC)sc2cc(S(C)(=O)=O)ccc21	101041371	KLLSSOCCHPKMBG-VXPUYCOJSA-N	418.565	3.755	30	40	HHEB	
COC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(C)c([N+](=O)[O-])c3)C(=O)N2C)cc1	101510857	VAIFFDRJRVGNKV-OUYOUGTCSA-N	411.439	3.924	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1	102576879	CQLOXAKHFMNZFR-FTFAEBDGSA-N	412.964	3.522	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1cccc(Br)c1	408532616	INHOKKWLXCLXBU-AWEZNQCLSA-N	420.650	3.704	30	40	HHEB	
C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1I	408909722	IHCNFVIGUJDDSH-UHFFFAOYSA-N	414.198	3.766	30	40	HHEB	
CC[C@@H](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-]	409405141	GOGGIKANGVEFAN-ZMPPFODHSA-N	417.849	3.567	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2F)cc1	2485868	FSFKUUPFEXRRNL-HXUWFJFHSA-N	423.440	3.869	30	40	HHEB	
C[C@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C#N	10728253	BMRPZMFOLUDPRR-HNNXBMFYSA-N	422.441	3.641	30	40	HHEB	
N#CCSc1ccccc1NC(=O)CN1CCN(C/C=C/c2ccccc2)CC1	22790047	VLHTTZKPZWIANV-RMKNXTFCSA-N	406.555	3.572	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1	801614	YDUIFTUMKNYGDZ-MRXNPFEDSA-N	411.439	3.621	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1	100237216	PMMUZWPMXGIBDA-KKDKHGNQSA-N	423.472	3.524	30	40	HHEB	
O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1	13496570	YQGHHWGICCEGMZ-HKWRFOASSA-N	405.431	3.799	30	40	HHEB	
COc1ccc(C2=NN(C(=O)CNc3cccc(C#N)c3)[C@@H](c3ccco3)C2)cc1	6250064	XIQDKIYKRMAVET-OAQYLSRUSA-N	400.438	3.950	30	40	HHEB	
COc1cc(/C=N/OCC(=O)NCc2ccccc2)ccc1OCc1ccccc1	21037484	WWDYKCVYPYFUAL-WGOQTCKBSA-N	404.466	3.941	30	40	HHEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(Cc2ccc3c(c2)OCO3)CO1	8993352	XGYQSMFZMULYMP-UYOCIXKTSA-N	414.417	3.779	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1Cl	409212011	POMGZYPEVIRBBX-WJDWOHSUSA-N	408.907	3.857	30	40	HHEB	
O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccc2c(c1[N+](=O)[O-])OCO2	408822077	DXHCQJURIZOLPS-NTUHNPAUSA-N	403.803	3.869	30	40	HHEB	
CC(=O)N(C)c1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	31903733	ZCTFXTJDMPPQEG-LJQANCHMSA-N	416.477	3.859	30	40	HHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)cc3)c(=O)c2C#N)cc1	409197769	ONTSSPSJAAEXHN-JYRVWZFOSA-N	401.422	3.680	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	14095418	KRZRAFNJQBCHOD-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)c1	6160818	BLWZVQBAXDSFQA-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
COc1c2c(cc3c1[C@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2	20112787	NXCVLNOBTPIZBZ-KRWDZBQOSA-N	413.857	3.501	30	40	HHEB	biogenic
COc1cc(/C=N/c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)ccc1O	675439	DXRMIQZENUYWHY-HZHRSRAPSA-N	410.495	3.972	30	40	HHEB	
C=CCSc1nnc2c(n1)O[C@@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2	2113692	VMUOVXRTOXQVKF-FQEVSTJZSA-N	405.483	3.964	30	40	HHEB	
COCCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(OC)c2)C2=C1CCCC2=O	408900584	YYCFDSAJFWTVCV-UHFFFAOYSA-N	411.498	3.851	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)C(F)(F)c1ccccc1	40140481	SEIWVWAWEMSJMO-UHFFFAOYSA-N	421.469	3.668	30	40	HHEB	
N#Cc1cnc(Nc2cccc([C@@H]3CCCN3Cc3ccc(C(=O)O)cc3)n2)s1	585294336	PWVSOYJNHZSCSL-SFHVURJKSA-N	405.483	4.189	30	40	HHEB	
CN(C)/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	5256994	SQOZRLUOAOQUAY-OBGWFSINSA-N	401.713	3.800	30	40	HHEB	
C/C(=N/NC(N)=S)[C@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	5824143	KKRQNXAZTCJKAZ-ZVSYKFGMSA-N	419.639	3.681	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1C	5991830	CCMYPXYQUAJIHK-UHFFFAOYSA-N	409.438	3.511	30	40	HHEB	
CNC(=S)N/N=C/c1cccc(OC)c1OCCCOc1ccc(C)c(C)c1	4589671	SVAMPLGYAFEQKX-OEAKJJBVSA-N	401.532	3.588	30	40	HHEB	
COc1ccc(CN/N=C/c2cc(Br)c(OC)c(OC)c2)cc1OC	20195766	KQINNCWQZKBTDE-SRZZPIQSSA-N	409.280	3.607	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1	102697958	OZBZYUSXKYSCHK-WOOAAIBNSA-N	419.412	3.641	30	40	HHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1	102805545	BAZKEVHFXZMCLD-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1	105508844	XMBHGPXPQREXCC-VDWFFLBBSA-N	411.255	3.850	30	40	HHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)o1	138148985	PBLJDLOQTYXYQO-JBMMNVDBSA-N	414.465	3.511	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	214665433	MUWGPBZHYUJOTQ-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
C#CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC	408589259	DLOISFIAQGORQQ-RGVLZGJSSA-N	419.231	3.929	30	40	HHEB	
CCCOc1ccc2ccccc2c1/C=N/Nc1ncc(F)c(N2CCOCC2)n1	409005491	DTEDORRFAIPSFV-AFUMVMLFSA-N	409.465	3.840	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)N(C)C1=S	409040198	SNMNPEKPESGEET-WQRHYEAKSA-N	407.495	3.566	30	40	HHEB	
Cc1ccc(NC(=O)COc2ccccc2/C=N/Nc2ncccc2[N+](=O)[O-])cc1	409099768	LLTFXXQIZLOZQC-YDZHTSKRSA-N	405.414	3.762	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(C)cc3)o2)c(OC)c1	1168038	PCTJYMXRQAFCQO-LPYMAVHISA-N	414.483	3.834	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)cc1	2172165	DIPYKYCJHOHRCQ-SJLPKXTDSA-N	400.500	3.853	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCCC)cc1	2484768	DHKCZAPRZCAGJD-LJQANCHMSA-N	400.500	3.855	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c(C#N)c1C	2739854	AEZFJKGSKYXXRX-UHFFFAOYSA-N	400.460	3.879	30	40	HHEB	
O=[N+]([O-])c1ccc(OCc2ccc(/C=N/n3c(S)nnc3C(F)(F)F)o2)cc1	2791603	YTDACGOKEYPHFM-FBCYGCLPSA-N	413.337	3.548	30	40	HHEB	
N#CC1(C#N)[C@@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	4359291	DGDZSTIJJLMSAF-VJBWXMMDSA-N	403.445	3.761	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	5564207	IWAMSGLPRFDPIA-YDJIHCHBSA-N	414.452	3.728	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccncc1	9426928	DZIHQRRIIBMAKH-UHFFFAOYSA-N	408.512	3.867	30	40	HHEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@H](C)C3	10865380	MFMYBLSKAZGPER-ZDUSSCGKSA-N	415.584	3.539	30	40	HHEB	
C=CCOC(=O)c1sc(NC(=O)C2=C(c3ccccc3)SCCO2)nc1C	12391162	QUBOYCSICLWFOZ-UHFFFAOYSA-N	402.497	3.865	30	40	HHEB	
N#Cc1ccccc1NC(=O)c1cccn(Cc2ccc(Br)cc2)c1=O	15882889	MEEATCYKNNQJPJ-UHFFFAOYSA-N	408.255	3.783	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccccc1	20149675	IFWKUKCMWMXCTI-SFHVURJKSA-N	413.543	3.680	30	40	HHEB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\O)[C@@H]1CCCN1C1CCOCC1	95455055	HODQNDRFEFDZNR-SFHVURJKSA-N	408.564	3.581	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102859988	JCAVWZDUIZNPEG-RXTQHAMCSA-N	421.493	3.858	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCN(c3ccc(Cl)cc3)S2(=O)=O)cc1	225946443	YPGMFMOQDPVDFW-HXUWFJFHSA-N	420.918	3.842	30	40	HHEB	
C=CCN1CCN(Cc2cccc(C)n2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257290091	QBNSWWGBYRFIPN-VWLOTQADSA-N	412.537	3.894	30	40	HHEB	
CCc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408535377	NVSLHEZKLACIJQ-OAHLLOKOSA-N	414.259	3.613	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1F	409407643	VBNBOBBCKWPWGV-WWLNLUSPSA-N	420.440	3.554	30	40	HHEB	
N#Cc1ccc(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)cc1Cl	3421862	FFWFDEXMBNPFKD-UHFFFAOYSA-N	408.845	3.785	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nc2sc(C)cc2c1=O	4934786	ZOBHZEMOVOVUAZ-UHFFFAOYSA-N	414.556	3.749	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccs1	5576774	NEHGCBBCMAIWGZ-GROYHEBESA-N	404.919	3.775	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2nn(CCCC)c(=O)c3ccccc23)s1	6839401	GKCBBGDELJNHPD-UHFFFAOYSA-N	401.517	3.579	30	40	HHEB	
COc1ccc(-c2n[nH]cc2/C=C2\S/C(=N/c3ccc4c(c3)OCO4)NC2=O)cc1	9970989	CXGUYKMUWREIGL-LSCVHKIXSA-N	420.450	3.706	30	40	HHEB	
C=CCc1c(C)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O	13611859	YVRZQNJYFSORLM-UHFFFAOYSA-N	400.526	3.718	30	40	HHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)O[C@H](C)C(C)=O)c1	22143861	SYXRCCZUSLCWMF-OAHLLOKOSA-N	421.902	3.856	30	40	HHEB	
C=CCN(C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2	22579684	HAEGSCOLAZQUQF-CQSZACIVSA-N	409.511	3.534	30	40	HHEB	
CCOc1nc(N)c2c(N)nc(N3CCCCC3)c(C#N)c2c1Cc1ccc(C)cc1	25777657	XFDVHYJHXGBQEF-UHFFFAOYSA-N	416.529	3.954	30	40	HHEB	
Cc1cc(N2C[C@H](C(=O)Nc3sccc3C#N)CC2=O)ccc1Br	32796456	WJFJLXRIXZESII-GFCCVEGCSA-N	404.289	3.682	30	40	HHEB	
Cc1cc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(F)cc3)nc2cc1C	35315812	UQJALIKDHNBFJG-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
CNc1oc(-c2cc(S(=O)(=O)N(Cc3ccccc3)C(C)C)c(C)o2)nc1C#N	40267612	GMHISXRMPKPICF-UHFFFAOYSA-N	414.487	3.756	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311934	FAKYUZCNAHAFCN-YMGJWICHSA-N	421.371	3.641	30	40	HHEB	
CC(=O)N1/C(=C\c2cc3cc(C)ccc3nc2N2CCOCC2)C(=O)c2ccccc21	101459402	CCNHOJLSOUUXMI-HAHDFKILSA-N	413.477	3.970	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccccc2F)s1	102435361	AMFZJCHVEXGWJT-IBOXJLQUSA-N	413.405	3.751	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nnc1-c1ccccc1OC	2625555	HNEIHNMCUZCULT-UHFFFAOYSA-N	415.906	3.919	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O	33320894	GYQDGLPUFPGBLF-PMACEKPBSA-N	419.525	3.595	30	40	HHEB	
CCOc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccccc1F	409328302	RRAGCCCEXZFNOQ-FBHDLOMBSA-N	404.488	3.998	30	40	HHEB	
CCOc1ccc(NC2=NC3(CCN(Cc4ccccc4)CC3)[C@@H](C#N)C(O)=N2)cc1	49769478	QGGJSLVVDOFUTN-NRFANRHFSA-N	417.513	3.998	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(COc4ccccc4)nc13)O2	5350573	SHIFFFGYYYJSMN-HXUWFJFHSA-N	414.421	3.828	30	40	HHEB	
CC(=O)Oc1cc(/C=C2\Oc3ccc4c(C)cc(=O)oc4c3C2=O)ccc1[N+](=O)[O-]	4546862	XOJHAFHFNKOXOT-MFOYZWKCSA-N	407.334	3.551	30	40	HHEB	
CN(C(=O)CSc1nnc(C2CC2)n1Cc1ccccc1)C1(C#N)CCCCC1	6532167	JQLGRQRZCLTGTR-UHFFFAOYSA-N	409.559	3.981	30	40	HHEB	
N#CCOc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)O)c3)NC2=O)cc1	408993690	XCRDFZFJNUDDQS-SXGWCWSVSA-N	413.842	3.832	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	32503521	BMERECOTHAXLAN-JDGZLABWSA-N	408.589	3.848	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1	40134693	HQKXFJNFULYEER-FLFQWRMESA-N	407.495	3.905	30	40	HHEB	
CCOc1cccc2c1OCC(/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1F)=C2	58404654	KSBAODWVZFVTGN-UHFFFAOYSA-N	411.838	3.999	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1	20230069	DBQKQSBQUQQWDT-NRFANRHFSA-N	424.497	3.683	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C#N)c2nc3ccccc3s2)cc1	4194555	MWWASLCCLSQGBV-HAVVHWLPSA-N	413.528	3.667	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1cccc(F)c1	6154272	VETKZBAODZVLLV-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O	6622884	DQNSBSUTLRYRJN-HNNXBMFYSA-N	408.527	3.768	30	40	HHEB	
COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)o2)C3=O)cc1	9477150	PCDPCYHAQBTTHK-JAIQZWGSSA-N	412.419	3.981	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1	12416233	KHMOANOOPDOELL-SOLBZPMBSA-N	408.502	3.726	30	40	HHEB	
CCOC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)NC(=S)N1	12788620	CZNFXTUNFWXKQA-MRXNPFEDSA-N	400.887	3.559	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccs2)cc1	16735124	SZJXRMJFVPQGFR-IBGZPJMESA-N	413.495	3.928	30	40	HHEB	
C=CCN1C(=O)[C@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	20064204	UTOIYTHEOIPMKD-NRFANRHFSA-N	408.299	3.852	30	40	HHEB	biogenic
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1cccc(Cl)c1)C2=O	20503736	OJQFQDANJCRQAJ-MOSHPQCFSA-N	417.889	3.757	30	40	HHEB	
O=C(O)CNc1cc([S@](=O)C(F)(F)C(F)(F)C(F)(F)F)ccc1Cl	28628050	CHTMULZUSJNDHG-XMMPIXPASA-N	401.687	3.735	30	40	HHEB	
COc1ccc(C)cc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3	35288935	VLWXXCCCGQRGTE-UHFFFAOYSA-N	407.451	3.883	30	40	HHEB	
Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)c1	59459427	POXJMFMAINEIBP-CHHVJCJISA-N	414.399	3.717	30	40	HHEB	
Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1	101238466	JIYBIUMRFZYGLJ-VABKMULXSA-N	409.445	3.918	30	40	HHEB	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@@H]1CCC[C@@]1(O)C#Cc1ccccc1	226811163	NMDQCJKWNROMNM-PPJWLVRDSA-N	405.538	3.864	30	40	HHEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=S)N(c4ccccc4F)C3=O)o2)cc1	409015485	NIHZFMRYQKQWIQ-LFIBNONCSA-N	417.421	3.789	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5817921	URDNHOLFMKVITJ-UYAOXDASSA-N	411.429	3.592	30	40	HHEB	
Cc1c(/C=N/c2ccc(N3CCOCC3)cc2)c(O)n2c(nc3ccccc32)c1C#N	6382047	QFQSDAQTHUMGBZ-CVKSISIWSA-N	411.465	3.960	30	40	HHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)c1	6785161	KCBUENGQQRYKRM-JBCNATCCSA-N	424.497	3.608	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)cc1	20230071	DBQKQSBQUQQWDT-OAQYLSRUSA-N	424.497	3.683	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)C(=O)O1	22344478	JBGJDJZKSQNMJN-YQNAPEKISA-N	422.277	3.787	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	32506837	JEFQMZIPFGKPEU-MYLWSRITSA-N	406.573	3.567	30	40	HHEB	
Cc1ccc2nc(NCCNS(=O)(=O)c3cccc4ccccc34)c(C#N)cc2c1	35313092	OELQOTBOVIKHLP-UHFFFAOYSA-N	416.506	3.959	30	40	HHEB	
O=C(/C=C/c1ccc(OCCN2CCOCC2)c(Cl)c1)c1ccc([N+](=O)[O-])cc1	79105042	CBNOLHMDJOEDAU-LREOWRDNSA-N	416.861	3.855	30	40	HHEB	
COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)CC(=O)c1ccccc1	100117174	CGSHOFXUQKVINW-UHFFFAOYSA-N	406.225	3.543	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	102803394	PGIMXPUWHIRQMM-IBOXJLQUSA-N	411.395	3.579	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	102895849	AISCKTBULANKAU-MRJHHRETSA-N	424.497	3.719	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC(C)(C)CC)cc1)S(=O)(=O)c1ccccc1	224474539	WJQHMVVROUFXEN-UHFFFAOYSA-N	400.544	3.982	30	40	HHEB	
COc1ccc(/C=N/n2c(S)nnc2-c2cnn(-c3ccccc3)c2C)cc1OC	2049251942	ULKNXJFSTNCBTL-WSDLNYQXSA-N	420.498	3.627	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)c1ccccc1	6283821	SAGFMWWKQCMUBI-UHFFFAOYSA-N	406.511	3.678	30	40	HHEB	
O=C(Cc1ccccc1)ON[C@@H](Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	25691841	QUTZATUZCJRTDI-OAHLLOKOSA-N	418.664	3.994	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)CCc2cc(OC)c(OC)c(OC)c2)c1C	3283119	YRLVSFJHIYFGRW-UHFFFAOYSA-N	415.486	3.675	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1	2403732	UKJRMADIIIWRNS-SFQUDFHCSA-N	412.492	3.503	30	40	HHEB	
N#Cc1ccc(OCCOC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1	11458668	QAZZISYKOYTUED-GOSISDBHSA-N	412.873	3.686	30	40	HHEB	
CCCCN1C(=O)C[C@@H](C(=O)OCc2ccc(C#N)cc2)[C@H]1c1ccc(OC)cc1	6082924	SCGQUQFRKGJBAK-FYYLOGMGSA-N	406.482	4.000	30	40	HHEB	
Brc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccco2)c1	4869671	FMALHTROFLWZKM-CAOOACKPSA-N	400.196	3.558	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)CCCC(=O)OCCCc1ccccc1	8554491	XXQSEMNCIMDZJL-UHFFFAOYSA-N	408.498	3.887	30	40	HHEB	
CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)c1	408719251	KJGDYSPZWRHRJL-ZCOIRKDISA-N	421.452	3.639	30	40	HHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OC)c(Cl)c2)S1	409090186	MCHNUYMIAVHBCG-UVTDQMKNSA-N	409.891	3.696	30	40	HHEB	
COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1[N+](=O)[O-]	409057537	HDUCTLYQGPZXJN-JLWPNQNFSA-N	413.411	3.535	30	40	HHEB	
CSc1ncc(CN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1	585295368	WVADKFBFFAGGRO-LJQANCHMSA-N	403.515	3.941	30	40	HHEB	
COc1cc(C(=O)/C=C/c2ccc(Br)cc2F)ccc1OCC(=O)O	13350793	XKUZERLPNIWXDN-ZZXKWVIFSA-N	409.207	3.956	30	40	HHEB	
Cc1cccc(C)c1NC(=O)/C(=N/NC(N)=S)[C@H](C)C(=O)c1ccc(Cl)cc1	17191854	IYDVSJHFCIYTOY-GEWUGYKTSA-N	416.934	3.604	30	40	HHEB	
C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	4538073	AJSZJENLQMFHPP-MKSIGINJSA-N	400.525	3.796	30	40	HHEB	
COc1ccccc1NC(=O)/C(=C\n1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(C)=O	5498682	NOZWRXBLLOEPEH-RAXLEYEMSA-N	412.427	3.684	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s1	6649241	KPRYIDFXVMZZFW-UHFFFAOYSA-N	405.505	3.967	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(F)cc(F)c2)cc1	18222424	DIDFJVQPFNEISS-LRTDBIEQSA-N	408.408	3.981	30	40	HHEB	
C=CCOc1ccc(C(=O)NC[C@@H](c2ccc(Cl)cc2)N2CCOCC2)cc1	19902201	AKHGTMQIJLSPCH-NRFANRHFSA-N	400.906	3.708	30	40	HHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)cc1	24672213	AOXUZUCUUZBYGU-OAQYLSRUSA-N	402.535	3.969	30	40	HHEB	
C=CCn1c(-c2occc2C)nn(CN2Cc3ccccc3C[C@@H]2C(=O)OC)c1=S	35515144	HEXRYGUCKFYCJX-GOSISDBHSA-N	424.526	3.726	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)cc1	222679989	KRJVVEVJFGZIOE-UHFFFAOYSA-N	424.469	3.715	30	40	HHEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2ccc(Cl)cc2c1=O	3369870	WUWFPTBGJDWSIG-UHFFFAOYSA-N	411.870	3.582	30	40	HHEB	
O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(OCC(=O)N2CCOCC2)cc1	7700872	NPJBTOKOTQTNNA-XCVCLJGOSA-N	419.399	3.839	30	40	HHEB	
CCCCS(=O)(=O)c1nnc(/N=C(\O)c2ccccc2Br)s1	27664687	JIJLBLQHZWOVJI-UHFFFAOYSA-N	404.311	3.511	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	33936385	UJNPDSQLJPFCOY-ONUMYQOESA-N	417.889	3.516	30	40	HHEB	
Cc1nc(NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)sc1-c1ccccc1	40133476	RBVZQXBQQXGDGK-UHFFFAOYSA-N	411.508	3.544	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1	101294474	WRPFQGSOTPIECU-WOOAAIBNSA-N	406.394	3.767	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccco1	102875272	XGKGCWHQLGFXJV-YDJIHCHBSA-N	408.454	3.789	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C2/[C@@H]3[C@@H](CC2(C)C)[C@]2(C)CCC[C@]3(C)[C@@H]2O)cc1	102939451	NMSDNZCGHSBWGX-AUEKMVOXSA-N	404.576	3.863	30	40	HHEB	
C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccc(C(F)(F)F)cc3)CC2)cs1	225469986	XCYYYLUYRHXEGO-UHFFFAOYSA-N	423.504	3.711	30	40	HHEB	biogenic,in-vitro
N#Cc1c(NC(=O)[C@@H]2CCC(=O)N2C(=O)OCc2ccccc2)sc2c1CCCC2	408738413	SEMLNBKMSPCALZ-KRWDZBQOSA-N	423.494	3.765	30	40	HHEB	
CCN(CC)c1ccc(/N=C\[C@@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408759040	WVPKJKGPDVHWEC-JVMBGAFUSA-N	408.527	3.608	30	40	HHEB	
CCN1C(=O)[C@@H](Cc2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(OC)cc1	409145577	OPCPIEOTCVSENM-XKXPVHLMSA-N	414.483	3.627	30	40	HHEB	
Cc1nc(C)c(-c2ccc(=O)n(CC3CCN(Cc4ccc(C#N)cc4)CC3)n2)s1	1888910725	YQASFJMZFIGGNP-UHFFFAOYSA-N	419.554	3.768	30	40	HHEB	
Cc1ccc(-n2c(SCC(=O)N(C)CCC#N)nnc2-c2ccccc2F)cc1	2618980	BNNMWFDBTGWZQM-UHFFFAOYSA-N	409.490	3.846	30	40	HHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(OC)cc3)N2C1=S	2097599	UDVMTDCIAPQHNE-PZJWPPBQSA-N	403.507	3.806	30	40	HHEB	biogenic
C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC[C@H](C(C)(C)C)C3	2275051	QKJTXMHRFVCUGM-LBPRGKRZSA-N	405.589	3.763	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Oc3nc(Cl)ncc3F)cc2)cc1	2312123	UQCNZQFTNGZZLE-LSHDLFTRSA-N	420.853	3.682	30	40	HHEB	
C=CCOc1c(Br)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	4047968	AMZMRGWZNPQGJU-DJKKODMXSA-N	407.224	3.772	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)c1	22399337	NSBPJVLTHJTETO-UHFFFAOYSA-N	402.516	3.581	30	40	HHEB	
N#Cc1c(N)sc2c1CCN(C(=O)/C=C/c1ccc(OCc3cccnc3)cc1)C2	89794038	NAYKHNLLLCASGK-VMPITWQZSA-N	416.506	3.774	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C	32507983	IVNZMIGTSDNTOQ-XJUSPUEMSA-N	408.589	3.848	30	40	HHEB	
CC(C)C/N=C1\NC(=O)[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1	5861224	LIAFHKMNQAJMFP-LBPRGKRZSA-N	407.845	3.931	30	40	HHEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2	5860965	YLCPHAINVIVQAW-KRWDZBQOSA-N	410.543	3.901	30	40	HHEB	
Cc1cc2nc(C)c(CCC(=O)NCC#Cc3cccc(C(F)(F)F)c3)c(C)n2n1	24507312	VZULBTYEAYOXRL-UHFFFAOYSA-N	414.431	3.774	30	40	HHEB	
CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2)C(C)=O	3188020	HEKCPEAYUSNVIJ-DEDYPNTBSA-N	418.449	3.846	30	40	HHEB	
C=CCN(Cc1nc(-c2ccccc2)no1)S(=O)(=O)c1cc(Cl)ccc1OC	22256494	ARDKAXFLWSEBBV-UHFFFAOYSA-N	419.890	3.776	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccccc1OC	6076700	UKIKIYWGXXOYNT-UHFFFAOYSA-N	419.510	3.748	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1ccc(F)cc1	6096899	FUPADYJROSJXJB-XOBRGWDASA-N	401.511	3.805	30	40	HHEB	
CC(C)[C@H](NCC(=O)Nc1sc2c(c1C#N)CCC2)c1ccc2c(c1)OCCO2	14124382	XNVIGPDLVRMEDP-NRFANRHFSA-N	411.527	3.805	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1	6743267	DABGCUASXPNJJT-HSZRJFAPSA-N	419.481	3.501	30	40	HHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@@H](C)CC	409405147	MRHVSXUEJIIUHF-SIPRGPJJSA-N	408.498	3.742	30	40	HHEB	
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc2c(c1)OCO2	408754992	XQQRKNJOSXCWSI-GIDUJCDVSA-N	403.803	3.869	30	40	HHEB	
O=S(=O)(/N=C(\O)Nc1cccc2ncccc12)c1ccc(OC(F)(F)F)cc1	33428888	OUUNXLGDTCKEKZ-UHFFFAOYSA-N	411.361	3.848	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)cc1	220511773	AYVUUKFMMRBDLQ-FQEVSTJZSA-N	402.516	3.743	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OC(C)=O	1531382565	KSJSFZSNHRRQTN-MFKUBSTISA-N	413.433	3.880	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1ccc(F)cc1	19805309	BFBWGEYRAUDVHD-UHFFFAOYSA-N	417.469	3.622	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Br)ccc1F	664325	WYLCJVYWSKVIOI-CQSZACIVSA-N	424.266	3.689	30	40	HHEB	
COc1cccc(OCC(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)c1	3186125	CIUJVHVBJLIHRI-YYDJUVGSSA-N	407.857	3.912	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)CNc1ccccc1C(=O)NCc1ccco1	7976079	CQOIMTDAOHSDPZ-UHFFFAOYSA-N	408.845	3.785	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cc4ccccc4oc3=O)ccc21	8958763	JUFASNQOKKNMAE-UHFFFAOYSA-N	418.449	3.983	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1	11990727	BMGPUVPHABQBAF-IJCFDHGGSA-N	409.467	3.531	30	40	HHEB	
C=CCn1cc(CN2CCC(c3cc(N)n4nc(C(C)(C)C)cc4n3)CC2)c(C)n1	12120861	UDUAWVSJPRFHGE-UHFFFAOYSA-N	407.566	3.680	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	32503527	BMERECOTHAXLAN-ZYGCFWSJSA-N	408.589	3.848	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639263	FGSGOUMYOLILJP-DBOZTHHTSA-N	421.371	3.641	30	40	HHEB	
Cc1cc(=O)n2nc(N(Cc3ccc(C#N)cc3)Cc3cccc(F)c3)sc2n1	58129443	FDQRXXNHQBMTSX-UHFFFAOYSA-N	405.458	3.677	30	40	HHEB	
C#CCOc1cccc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)c1	72392804	BLVRKFMONARPST-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2OC)C1=O	409051510	AREKEPKDIAATIW-AQTBWJFISA-N	423.490	3.865	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1	409135816	REIPTEUHXZAABG-FQEVSTJZSA-N	405.450	3.730	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc(OC)c1OC	409212940	SKRGYLKRHUNWMW-YVLHZVERSA-N	419.499	3.668	30	40	HHEB	
COc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	3320815	YXSVOHMMYLZVTG-UHFFFAOYSA-N	414.483	3.701	30	40	HHEB	
Cc1cc(C)n(-c2ccc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)cc2)n1	2664644	BXVTWNVYXDGPPO-UHFFFAOYSA-N	420.444	3.732	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(O)cc1	102880106	ZPOQONFBLSKBRG-GHNGSUTGSA-N	401.846	3.504	30	40	HHEB	
C=C(C)Cn1c(=O)n([C@H]2CCOC(C)(C)C2)c(=O)c2c3c(sc21)COC(C)(C)C3	12389674	CECXQOFLZFAMQW-AWEZNQCLSA-N	418.559	3.782	30	40	HHEB	
C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100973274	QHSYCHDBBPDENP-DCOQFNDQSA-N	412.945	3.949	30	40	HHEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1	3299600	OCDXLPSBQBYVNH-UHFFFAOYSA-N	415.496	3.761	30	40	HHEB	
N#Cc1ccc(CSc2nnc(NC(=O)c3ccc4c(c3)OCCO4)s2)cc1	3398577	JQVYCPVFLDRAHP-UHFFFAOYSA-N	410.480	3.726	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@@H]3c3ccc(OCC)cc3)cc2C1=O	12980929	SIYMXQQKWOWCJY-OAQYLSRUSA-N	404.466	3.845	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1	8327208	AGHCDIYOVINBHM-UHFFFAOYSA-N	415.496	3.834	30	40	HHEB	
CC(=O)N(C1=C(N(C)C)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1	4826399	SZAQLKWSUNCNCV-UHFFFAOYSA-N	413.271	3.654	30	40	HHEB	
N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1	5888243	BWGUFCWRHYIXPU-UHFFFAOYSA-N	412.478	3.932	30	40	HHEB	
C=CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	409072962	FNYGGRVIXVCCDJ-XMHGGMMESA-N	418.449	3.655	30	40	HHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1	19999654	XREPAUXCJSHLPN-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
Cc1nn(CC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)c(C)c1[N+](=O)[O-]	32315758	VLGJTPVGAGJBNP-UHFFFAOYSA-N	418.457	3.588	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC	32508039	BSFLQTRVYQUBHR-XTPAXOCXSA-N	408.589	3.603	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2ccccc2Cl)cc1	40134759	NQRLOIZLVALEDN-NMWGTECJSA-N	419.934	3.724	30	40	HHEB	
COc1ccc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)cc1O	254429298	DXRVXXXAVJLRRZ-KBTQTJJQSA-N	404.503	3.681	30	40	HHEB	
CCOC(=O)N(C)CCc1cc2c(c(OC)c1/C=C/C(=O)c1ccccc1)OCO2	4082555	UEEDMXXKVSXILL-ZHACJKMWSA-N	411.454	3.951	30	40	HHEB	biogenic
C=CCN(Cc1ccccc1)C(=O)c1nn(C)c2c1Cc1cc(OC)c(OC)cc1-2	32091518	LZBVPUPGHQIYQN-UHFFFAOYSA-N	403.482	3.837	30	40	HHEB	
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F	11990347	RIFOBUBOCYBURY-OAQYLSRUSA-N	408.433	3.883	30	40	HHEB	
CCOc1ccc(Nc2oc(-c3ccc(S(=O)(=O)N(C)C)cc3)nc2C#N)cc1	12421023	HBJVPVJPNYQSGE-UHFFFAOYSA-N	412.471	3.606	30	40	HHEB	
CCOCCC/N=C(\S)N1CCCN(c2nc3cc(C)ccc3cc2C#N)CC1	13556079	BIZUVHBZYIMYBX-UHFFFAOYSA-N	411.575	3.639	30	40	HHEB	
COc1cc(/C=C2/C(=N)N3C(c4ccccc4)=CSC3=NC2=O)ccc1OCC#N	15944870	MSCZYFGSRQIPTM-RSRMSENYSA-N	416.462	3.902	30	40	HHEB	
Cc1ccc(NC(=S)[C@@H](C#N)c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)cc1	15979953	IZCWMYDWUOLLFD-SFHVURJKSA-N	415.526	3.753	30	40	HHEB	
CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1	18195718	XHMOFGOOEDQYRQ-HXUWFJFHSA-N	400.482	3.796	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1	20103385	GGBTYDZGMGSMEC-FQEVSTJZSA-N	423.469	3.515	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCc3ccc(Cl)cc3)nc(N3CCOCC3)c2CO1	71283449	CHHNFFGBIIZYDA-UHFFFAOYSA-N	413.905	3.874	30	40	HHEB	
COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccccc3Cl)c(C#N)c2=O)cc1	409206159	VSWHAVWIUINUCK-WDZFZDKYSA-N	407.813	3.635	30	40	HHEB	
N#Cc1cc(Cl)cc(Br)c1N1CCC(C(=O)NCC(F)(F)F)CC1	557520061	YKNOQLNJFIJIDQ-UHFFFAOYSA-N	424.648	3.869	30	40	HHEB	
Cc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1	3252335	SQHIFUQDGWGWJY-UHFFFAOYSA-N	409.239	3.717	30	40	HHEB	
COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1	4936433	OXHQWKDAUFNWNW-KCYYQMQCSA-N	401.463	3.697	30	40	HHEB	
C=CCNc1nc(-c2ccccc2)c([C@]2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)s1	6293472	XXQLZYKPZZDHMQ-FQEVSTJZSA-N	408.439	3.504	30	40	HHEB	
N#CCCN(C(=O)Cn1cc(C(F)(F)F)cc(Cl)c1=O)c1ccccc1F	6589964	HXCNAKRLKGJPSM-UHFFFAOYSA-N	401.747	3.606	30	40	HHEB	
C[C@H]1CN(CC(=O)[C@@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1	12856216	HTNQLVXWLUWOLH-HWRGGTTFSA-N	413.587	3.896	30	40	HHEB	
CS/C(=N\NC(=S)Nc1ccc(C(C)C)cc1)NS(=O)(=O)c1ccccc1	18062610	DSKWDSMKAAHKLP-UHFFFAOYSA-N	422.601	3.709	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1	72333062	CFKHAGWKARTTQM-OYHNWAKOSA-N	402.454	3.711	30	40	HHEB	
Cc1cc(C#N)c(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)nc1C	215748579	AIAPINAIPGBNFP-UHFFFAOYSA-N	424.526	3.902	30	40	HHEB	
O=c1cccc2n1C[C@@H]1C[C@@H]2CN(CC#CCC2(O)c3ccccc3-c3ccccc32)C1	2107355	BCVJJUMCRYRDLD-NHCUHLMSSA-N	422.528	3.577	30	40	HHEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5446191	ZKZDQCTXWOHQBQ-PZJWPPBQSA-N	407.466	3.761	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@@H]2c1cccnc1	9433828	RXCTVESGNAMEGE-GOSISDBHSA-N	424.464	3.749	30	40	HHEB	
CO[C@H]1CCC[C@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)C1	12222500	VULOITMWUDCTRP-SFTDATJTSA-N	423.557	3.806	30	40	HHEB	
Cc1nn(C/C(N)=N/OC(=O)CC23CC4CC(CC(C4)C2)C3)c(C)c1Br	17093492	HBFLQBDPYWUJLE-UHFFFAOYSA-N	423.355	3.684	30	40	HHEB	
COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3ccccc3C#N)o2)c(OC)c1	21571969	UPOOJJPMFAFSOZ-LBPRGKRZSA-N	410.455	3.745	30	40	HHEB	
C=CCc1ccc(OCC(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1	36394313	UXHYNBBHVHHDAI-UHFFFAOYSA-N	418.534	3.660	30	40	HHEB	
CN(C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	59426244	ZCZIQFFZSCVUKG-RQZCQDPDSA-N	408.212	3.778	30	40	HHEB	
N#C[C@@H](OC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)C1CC1	72310810	AANJRHJHZNPNJV-OAHLLOKOSA-N	403.232	3.682	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	101318152	ZYWDSBPQRVKZPQ-QSDHIIRHSA-N	420.600	3.875	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccccc3)n2)c1	223681843	OSDRZKUFZDJXMN-UHFFFAOYSA-N	406.467	3.588	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	1091386	ISEXWGDFCNCGGU-ZCOIRKDISA-N	418.452	3.698	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(Cc3ccccc3)C2=O)cc1OC	2145923	SBEGZSPMKXBICS-BOPFTXTBSA-N	412.898	3.618	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2C)cc1	5941944	KOFQPUJKEMFPIC-UHFFFAOYSA-N	421.478	3.928	30	40	HHEB	
COc1cccc(/C=C2/Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC	11866337	KDYCINZJPNFGIP-FYJGNVAPSA-N	423.465	3.711	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc(Cl)ccc1Cl	12906256	PMMALAFDUNYCMD-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(F)c1	14944707	KKUUBILUKHOVEW-SVMVAKDDSA-N	407.441	3.619	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015403	YJWSUICXUBCRLW-BJKOFHAPSA-N	418.537	3.548	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1cccc(Cl)c1	20502041	QHDRAWZWCDRELL-IBGZPJMESA-N	413.905	3.655	30	40	HHEB	
CN(C)c1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1	21658747	YSGRXRDNTJNRFW-UHFFFAOYSA-N	405.483	3.518	30	40	HHEB	
Cc1cc(N(CCC#N)C(=O)Cn2cnc3sc(C)c(C)c3c2=O)ccc1Cl	32788758	XMJAGVBIUYTOJS-UHFFFAOYSA-N	414.918	3.984	30	40	HHEB	
C[C@@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1	65562807	OHAVJSSKKNCFTQ-CXAGYDPISA-N	411.552	3.898	30	40	HHEB	
C[C@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)C(=O)O	409400695	ANSFLUXZKTYNIS-INIZCTEOSA-N	413.433	3.798	30	40	HHEB	
N#Cc1ccc(OCc2nnc(SCC(=O)Nc3cccc(Cl)c3)o2)cc1	852475	HEUBFMQIKUYPEU-UHFFFAOYSA-N	400.847	3.904	30	40	HHEB	
C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1	1074420	ZDLFYYFNVPLEMQ-FQEVSTJZSA-N	416.403	3.955	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1	4041689	KGSRYONJPVVFMH-NRFANRHFSA-N	416.433	3.882	30	40	HHEB	
Cc1ccccc1NC(=S)N/N=C1\C(=O)N(CN2CCCC[C@H]2C)c2ccccc21	4404078	WORKZFNDGSGHDP-PVCXERSVSA-N	421.570	3.864	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1	6681014	ZBDBRHDKPONZBZ-UHFFFAOYSA-N	411.508	3.693	30	40	HHEB	
COCCCN1COc2ccc3c(c2C1)O/C(=C\c1cccc(OC)c1OC)C3=O	12442618	VCCGJFXXRBGWAE-NDENLUEZSA-N	411.454	3.508	30	40	HHEB	biogenic
COc1cc(OC)cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1	20718726	DUYVEAFNEIDVAS-JEOXALJRSA-N	408.414	3.659	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(OC)c1	21595939	SXCSXUDLZISRJB-NSHDSACASA-N	415.540	3.889	30	40	HHEB	
COCc1cc(C)nc(N/N=C\c2cc(Br)c(OC)cc2OC)c1C#N	32116950	LHCWFSSNFOQCPD-NKVSQWTQSA-N	419.279	3.634	30	40	HHEB	
N[C@@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O	68591417	BXKFUPMZIZHAAD-REOHCLBHSA-N	423.581	3.797	30	40	HHEB	biogenic
C[C@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2	69416953	CVDRGRQHAGHKLF-WMLDXEAASA-N	422.554	3.695	30	40	HHEB	
O=c1c(/C=N/Cc2cccnc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1	100405506	ALMNXFVOOZCMLA-AUEPDCJTSA-N	403.389	3.808	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	102874010	YBJHWQSHNYAAFC-YDJIHCHBSA-N	423.419	3.673	30	40	HHEB	
N#Cc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1	222553118	OCNSUKCYGZRNCR-FQEVSTJZSA-N	419.506	3.751	30	40	HHEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1	408898118	KQUQERPYQSGIJF-CIAFOILYSA-N	412.427	3.512	30	40	HHEB	
CCOC(=O)c1ccc(N(CCC[C@H]2CO2)S(=O)(=O)c2ccc(C)cc2)cc1	1627171	HJADHTACGCOQFN-IBGZPJMESA-N	403.500	3.546	30	40	HHEB	
COCc1cc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)ccc1OC	2307109	QTKHAXNMDJLHSU-AWQFTUOYSA-N	417.314	3.769	30	40	HHEB	
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/Nc2ccc(C(=O)O)cc2)cc1	5215442	IMDANQJDJUWQBK-HYARGMPZSA-N	410.451	3.907	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	5275386	PVWMMVOTZCKSID-WTIAFYNJSA-O	409.550	3.908	30	40	HHEB	
COc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1	9042108	SYKHCFXRZWACQP-CQSZACIVSA-N	420.494	3.745	30	40	HHEB	
C=CCc1cc(C(=O)N2CCC(c3noc(-c4cnc(C)cn4)n3)CC2)ccc1OC	12187539	QDQPJTPSMAFFKF-UHFFFAOYSA-N	419.485	3.592	30	40	HHEB	
N#Cc1ccc(OC[C@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1	12922431	QUWRXMKAFUXDNU-QGZVFWFLSA-N	421.453	3.576	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20233288	PKSNSGMOUKYCHQ-NRFANRHFSA-N	424.472	3.530	30	40	HHEB	
COc1cccc(C(=O)NCC(=O)OCc2ccc(-c3ccccc3C#N)cc2)c1	23451536	SCEJASAVNNLBCJ-UHFFFAOYSA-N	400.434	3.707	30	40	HHEB	
COc1cc([C@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1O	28294979	IOAXHEVEELYLON-AWEZNQCLSA-N	423.471	3.722	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC[C@H]2c2ccncc2)CC1	28941177	RYHADXUNLMOETE-IBGZPJMESA-N	417.469	3.781	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310507	JFQBOLCVHLXWAA-LNPAZXIISA-N	424.588	3.513	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)c1	102713375	BQBRFBGLMNDBIX-YDJIHCHBSA-N	404.397	3.856	30	40	HHEB	
C[C@H]1C[C@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1	215682025	XOJQKZPVXGCGQL-GJZGRUSLSA-N	405.527	3.671	30	40	HHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)cc1)S(C)(=O)=O	223924541	DJCVLVGQGHJJND-UHFFFAOYSA-N	421.522	3.877	30	40	HHEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(=O)O	409088246	KOCYJUMUBMHONT-ODCIPOBUSA-N	413.308	3.532	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1	409356765	HLEAKWSFKTYFRU-UHFFFAOYSA-N	401.422	3.572	30	40	HHEB	
CSc1nnc(C(F)F)n1/N=C/c1ccc(COc2ccccc2[N+](=O)[O-])o1	2791160	OCSDVABKGMDGRX-UFWORHAWSA-N	409.374	3.900	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1S[C@@H](C)C(=O)Nc1nccs1	4814623	BLFMOAQAVLLGGI-ZDUSSCGKSA-N	401.517	3.619	30	40	HHEB	
Cc1ccc(-n2c(C)cc(/C=N/NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2C)cc1	4866961	XRCWLYFDMOTDQX-FYJGNVAPSA-N	412.471	3.623	30	40	HHEB	
CC1(C)[C@H]2CC[C@]1(CSCCO)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	5500138	SENYNMYVSHHACW-AKIZTBADSA-N	408.480	3.823	30	40	HHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)c1	12409125	IVVCTVIXEQIJBU-NSPYISDASA-N	408.414	3.659	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccccc1F	13567169	DGPUEGJLYVQDNW-UHFFFAOYSA-N	408.502	3.947	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	32506065	HRPZLYZGHCQYJS-DBWZVEGISA-N	420.600	3.875	30	40	HHEB	
CN(C[C@@H](c1cccs1)N1CCOCC1)c1ccc(C#N)cc1Br	95976207	MIOAFMFQDQXMQX-KRWDZBQOSA-N	406.349	3.892	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1	104181134	WUVSCAHVDFRUSF-HVESIFNPSA-N	410.426	3.917	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213769	DGHZLDFYBBEGLN-CEXWTWQISA-N	420.328	3.935	30	40	HHEB	
C/N=C1/S/C(=C\c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C(=O)N1C	408844655	DWWKTTMYBJWHRF-ZBSOPDNXSA-N	400.460	3.543	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1ccc([N+](=O)[O-])cc1	409119213	SBQYUUYIOJEQJV-WSDLNYQXSA-N	423.385	3.932	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)C1	4325668	WWWHUAIJESDEEB-OXJNMPFZSA-N	406.511	3.905	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(NN=C2C3CC4CC(C3)CC2C4)c([N+](=O)[O-])c1	5163366	ORTSVGCEYJOGAL-UHFFFAOYSA-N	420.535	3.849	30	40	HHEB	
CCc1ccc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c(-n2cnnc2)c1	32646874	QEBBYTHQEUUPON-UHFFFAOYSA-N	407.499	3.659	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@@H]2c1c(Cl)cccc1Cl	40283158	VPIGSYLSEJFLLY-MRXNPFEDSA-N	405.285	3.947	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3cccc(C)c3)n2)cc1	223685792	DFPIBAGTHKFCIW-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC(CC)CC)cc1)S(=O)(=O)c1ccccc1	224474887	LAAAZDRYGLQNPO-UHFFFAOYSA-N	400.544	3.982	30	40	HHEB	
CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O	4934431	PSZLSWIRGPJCIQ-DTRPWHDBSA-N	400.435	3.978	30	40	HHEB	
C#CCOc1ccc(C[C@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1Cl	6295414	KCUKARRWXJLIHV-QGZVFWFLSA-N	402.928	3.719	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(F)cc2)s1	102609715	NYTVSTYPDKNKNT-MNWMYKRDSA-N	417.443	3.618	30	40	HHEB	
COc1ccc(/C=N\Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1	33153032	UNBYFEHHBDAWJE-JMIUGGIZSA-N	411.263	3.734	30	40	HHEB	
N#Cc1ccc(F)c(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c1	22849700	OYCIKNWKZOZYBI-UHFFFAOYSA-N	411.868	3.719	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@H]2C)c1C#N	36390027	MLDPTQXFSUXVHH-PBFPGSCMSA-N	401.532	3.793	30	40	HHEB	
O=C1N/C(=N\N=C\c2ccc(O)cc2O)S[C@H]1Cc1ccc(SC(F)F)cc1	9090249	LOZYWJAVMAIMHU-PZEXIZOFSA-N	423.466	3.577	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1ccc(C)c(NC(=O)c2ccc(C#N)cc2)c1	9662438	CTAZOOWXVCKQDA-UHFFFAOYSA-N	421.478	3.928	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408749479	HHGMZMINMWTZJI-UWVJOHFNSA-N	409.627	3.864	30	40	HHEB	
C=CCc1cc(CN2[C@H]3CC[C@H]2c2cnc(N4CCCC4)nc2C3)cc(OC)c1O	247870505	DEDDHPQHZUKXLZ-RXVVDRJESA-N	406.530	3.781	30	40	HHEB	
C#CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21	682044	ANOYUESZGUPKKZ-VBKFSLOCSA-N	419.893	3.759	30	40	HHEB	
Cc1cc(O)nc(NC=Nc2ccc(OC(=O)c3ccc(Br)o3)cc2)n1	1087634	LIOAOGXEXJASFR-UHFFFAOYSA-N	417.219	3.837	30	40	HHEB	
O=C(CCc1nc(-c2ccsc2)no1)NCC#Cc1cccc(C(F)(F)F)c1	22476685	VRRHJGGOAWOMQX-UHFFFAOYSA-N	405.401	3.917	30	40	HHEB	
Cc1cccc(C(=O)N[C@@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1	13069325	WZPBEBSMGAVEQG-NIZGNDASSA-N	420.509	3.537	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1	408742239	VNNIMWQOGAVJDA-HYARGMPZSA-N	423.428	3.804	30	40	HHEB	
C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1nccs1	4735903	RRGVNMACBPRFTD-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(OC)cc2)C1=O	408526438	BJHDKCGVQNCKJE-UYRXBGFRSA-N	424.478	3.935	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccccc1C	33540321	HNSKDWGDPUAHFF-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
CC(C)c1ccc(/C=N/N2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1	4046780	AENGDPCNDUVLQC-JRCVBZDQSA-N	414.509	3.768	30	40	HHEB	biogenic
N#Cc1cc2c(nc1N1CCC[C@H](COc3ncccc3C(F)(F)F)C1)CCOC2	1776000965	RMMMGVAKMVOIQX-AWEZNQCLSA-N	418.419	3.735	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1	9312555	XHJAATCWQOMMKD-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
COCc1cc(C)nc(N/N=C\c2ccc(N(C)C)c(Br)c2)c1C#N	32138845	CDPSDYVBEGPWRF-FBHDLOMBSA-N	402.296	3.683	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1	4718090	RMXZRUKMPOTRDY-BXTJHSDWSA-N	413.857	3.727	30	40	HHEB	
CCOc1cc(/C=N/Nc2ncc(Cl)cc2Cl)ccc1OCC(=O)N(C)C	6892362	VXWVKRLVRLCLFM-LSFURLLWSA-N	411.289	3.700	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(F)cc2)cc1OC	8970161	HDWHUKHLXXLNLN-NYHFZMIOSA-N	420.444	3.850	30	40	HHEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc(Cl)c1Cl	34059803	IVCOGJGSSDCCEZ-INIZCTEOSA-N	409.269	3.858	30	40	HHEB	in-vitro
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(F)c2)c1	102929131	KSTKHVXDRDOYOJ-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
Cc1cc(C)cc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCN(C)C)c1	108050859	YQTXPZPEMVHEBS-XMVGPFMNSA-N	424.570	3.825	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C1=O	409376375	XRDMFBKLCBBVMP-MOSHPQCFSA-N	420.490	3.990	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc(CC)cc2c1=O	5017273	BZYOGFQSNLQGCK-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	5491171	UMMMGUOOPQRKTC-MJGOQNOKSA-N	413.857	3.803	30	40	HHEB	
C=CCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1	5505083	TZMWUVQFBFMWSN-FQEVSTJZSA-N	420.538	3.823	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1	6785156	ODVADJQHWVWWRA-JBCNATCCSA-N	424.497	3.608	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)cc1	15223940	AWLIAFIBRXBARA-IZKNWDKVSA-N	418.449	3.654	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@H](C)c1ccccc1Cl	15584659	GVFUYENEILVXIL-CMJOXMDJSA-N	423.900	3.682	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccco1	20134238	SXGRIDCWMODLTD-HXUWFJFHSA-N	412.486	3.598	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCCc3cccc(F)c32)n(C[C@@H]2CCCO2)c1C	22846864	QNXNHYISJNSVDX-SFHVURJKSA-N	410.493	3.686	30	40	HHEB	
COc1ccc(/C(C)=N/Nc2nnc(C)c(N/N=C(\C)c3ccc(OC)cc3)n2)cc1	27579506	HUCDJKVARNPVSH-KOJZRSEWSA-N	419.489	3.869	30	40	HHEB	
C=CCN1c2ccc(C(=O)NCc3ccccc3)cc2-c2ccccc2S1(=O)=O	33271876	NUVYURVPYXQBGD-UHFFFAOYSA-N	404.491	3.978	30	40	HHEB	
CN/C(=N\c1cccc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	100075772	IZAZLLHGHRHGQL-MRXNPFEDSA-N	403.891	3.621	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2OC)c1	102805684	MLDCGRVCFPROTA-JBCNATCCSA-N	416.433	3.725	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(F)cc2)s1	102882929	MFHKEVKFOKYECP-SXWSKBOKSA-N	401.444	3.673	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccccc1	224368658	XIXHLKPKDXKHPE-UHFFFAOYSA-N	406.507	3.998	30	40	HHEB	
COCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)SC1=Nc1ccccc1	409387794	QQRTUUUAEKUOJF-OIBHPTRJSA-N	423.494	3.848	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1	4458585	HGTSHSMNNIXMTE-NJDIQBRYSA-N	422.481	3.935	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102512260	RYNIEGDRLIFUCP-WOOAAIBNSA-N	404.378	3.810	30	40	HHEB	
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc(Cl)cc1	8479687	SRMOCLWFDAUYLX-UHFFFAOYSA-N	405.907	3.591	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=c2\sc3nc4ccccc4n3c2=O)cc1	27533505	NFJVSEWJSNCPCB-XKZIYDEJSA-N	409.470	3.908	30	40	HHEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	4192956	BIMUHXBKVWHZMO-VLSPTERQSA-N	421.500	3.979	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCC(C)C)c(OC)c1	6308028	VZHVQDKVVYQYGA-LJQANCHMSA-N	404.532	3.642	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408812854	PSCWCEHFSRVLGU-SDNWHVSQSA-N	415.232	3.672	30	40	HHEB	
N#Cc1ccccc1Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21	409360417	PSGRCEONLWIOAX-UHFFFAOYSA-N	419.444	3.859	30	40	HHEB	
CCCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1	408961489	CMOQCNKMZGGIAM-NSMWAFFQSA-N	409.511	3.955	30	40	HHEB	
Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C(C)C)cc1	408915887	RLLPBVJVEMHNNG-RVFNTIOESA-N	409.511	3.872	30	40	HHEB	
C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)\c1c[nH]c2ccccc12	4199554	HIHIGEUVECSANJ-LFVJCYFKSA-N	404.522	3.780	30	40	HHEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	6313488	IRKGWAVUSDJMPB-AWNIVKPZSA-N	413.539	3.901	30	40	HHEB	
O=C1C[C@@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C\c2ccco2)=N1	13140511	WZYNWVLMUUPGDS-YPPWBJDHSA-N	411.270	3.537	30	40	HHEB	
N#Cc1ccc(CN2CCC([C@@H]3CCCCCN3C(=O)C3CCOCC3)CC2)cc1	69778026	NSJBDNCLNJTWMY-DEOSSOPVSA-N	409.574	3.968	30	40	HHEB	
CN(C)C(=O)N1CCC(C(=O)OCC#Cc2ccc(Oc3ccccc3)cc2)CC1	95979714	LHUOHUYJWKSZQA-UHFFFAOYSA-N	406.482	3.767	30	40	HHEB	
CC[C@H](C)n1cnc(S(=O)(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)c1	97164889	JCKCOBVSBBOQQE-ZDUSSCGKSA-N	400.426	3.982	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(O)c([N+](=O)[O-])c1	100455309	RMCRFERVZNJESC-NGYBGAFCSA-N	415.240	3.582	30	40	HHEB	
CC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C/c1cc(OC)ccc1O	103458272	VYXRZHXTPHWVNS-UXGIFMBZSA-N	413.499	3.751	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242437455	CAECGPPQYXRPLD-QWFCFKBJSA-N	403.887	3.661	30	40	HHEB	
N#Cc1c(NC(=O)CCCN2C(=O)c3ccccc3C2=O)sc2c1CCCCC2	2208775	VOZLXRLVSNFPCI-UHFFFAOYSA-N	407.495	3.904	30	40	HHEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(OC)c(OC)c1	8407971	WGKXUUKCYFJCAS-IBGZPJMESA-N	420.506	3.854	30	40	HHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)cc1	13570463	REMXYNOYOBWVDD-KRWDZBQOSA-N	424.434	3.614	30	40	HHEB	
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1	5959252	PCYIRRRCNIRAIA-INIZCTEOSA-N	411.508	3.571	30	40	HHEB	
CCOC(=O)c1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc([N+](=O)[O-])c1	24506484	KVALYKNCSOJRGY-UHFFFAOYSA-N	420.343	3.572	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(C)c1	7990944	HLRUMFYHLHJUPN-KRWDZBQOSA-N	409.511	3.917	30	40	HHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc([N+](=O)[O-])cc(OC)c3O)S2)cc1	408950436	DZVBMQDVMPOGRY-CXUHLZMHSA-N	415.427	3.599	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccco1)c1ccc([N+](=O)[O-])cc1	408988806	RQOHXKKGMZFWQD-PXJFTPKESA-N	404.426	3.955	30	40	HHEB	
COc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)ccc1OCc1ccc(Cl)cc1	97940161	WMHZXFKNRTUPPS-VZUCSPMQSA-N	415.829	3.548	30	40	HHEB	
O=C(O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2	665741	MQAWLZFMPZFIFU-UHFFFAOYSA-N	402.830	3.931	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)cc1OC	950974	AWHDIXOKUPRQAS-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102522026	DAUHGSJLVROKBF-LFVOPCPISA-N	419.368	3.755	30	40	HHEB	
COC(=O)C1=C(/C=C\C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1Cl	104234110	RHMYPSDWHYSHHB-GDWUOILNSA-N	417.889	3.825	30	40	HHEB	
N#Cc1ccc([C@@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1	26438698	KYKDXRKQZPUBKK-VWLOTQADSA-N	420.520	3.935	30	40	HHEB	
CC1(C)CC(=O)C(=CNc2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)C(=O)C1	6600632	VKQYQDJZHUZJBA-UHFFFAOYSA-N	424.950	3.769	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1	6786102	YLUVTZVPVNETEG-NRFANRHFSA-N	407.466	3.866	30	40	HHEB	
CC1=NOC(=O)/C1=C\c1ccc(OS(=O)(=O)c2ccccc2)c(Br)c1	409093402	ZRBZIZWLLJFTKS-ZROIWOOFSA-N	422.256	3.533	30	40	HHEB	
O=C(O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409278262	CHNDOPOZHMFEAR-UHFFFAOYSA-N	405.454	3.790	30	40	HHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(C)cc1	224684593	SDABGGRXIQZNJO-UHFFFAOYSA-N	413.280	3.981	30	40	HHEB	
COC(=O)c1c(NC(=O)CSc2nc(C)cc(C)c2C#N)sc2c1CCC2	12604026	BWCGAHKZMLQPRQ-UHFFFAOYSA-N	401.513	3.638	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	15028989	TWYBTTIHIBDNQF-UHFFFAOYSA-N	405.479	3.830	30	40	HHEB	
C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	13311424	KKEKLEUWEJUCRA-LHSJRXKWSA-N	418.486	3.959	30	40	HHEB	endogenous,in-man
N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccccc2Cl)CC1	12418329	QRCAIKUSXZGCFI-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
CC/N=c1/scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1	102626866	TWZWSYQVQPXASP-PALPPIBESA-N	419.142	3.891	30	40	HHEB	
Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O	643777	OSEAPMFILKGYRR-UHFFFAOYSA-N	422.366	3.736	30	40	HHEB	
COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCCCC4)C2=O)cc1	1009845	UVEYFZJKXHNFNP-LJQANCHMSA-N	407.495	3.655	30	40	HHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C	8078882	BVRZHWVIQKBBJU-BQYQJAHWSA-N	402.403	3.630	30	40	HHEB	
C[C@@H](Oc1ccccc1)/C(O)=N/c1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2	2420279	XSRJOWHRMQXDBM-WBMJQRKESA-N	411.849	3.919	30	40	HHEB	
C=C(C)c1cccc(C(C)(C)NC(=O)Nc2oc(C)c(C(=O)OCC)c2C(N)=O)c1	8395154	SDMMIXURSRKFMT-UHFFFAOYSA-N	413.474	3.954	30	40	HHEB	
COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	409045689	HDAJPUNCVUAUQM-OFVUKNBWSA-N	408.457	3.921	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3cccc(Br)c3)c2C)C1=O	4688485	VIQUBFBQGFHYBN-LICLKQGHSA-N	400.276	3.935	30	40	HHEB	
CCCC/N=C1\S/C(=C\C(=O)Nc2ccc(C(=O)OC)cc2)C(=O)N1CCCC	4704097	IZGSYAAMIWGUBX-QSXLHURESA-N	417.531	3.827	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccco1	5799446	DODMOQIXSKEUEV-SELCWUDQSA-N	402.878	3.697	30	40	HHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12	4995328	VMGMIMLKSDJKIL-YDZHTSKRSA-N	402.410	3.998	30	40	HHEB	
Cc1nc(N/C(N)=N/C(=O)c2ccccc2NC(=O)c2ccccc2)nc2ccccc12	8752794	LVERFRRECKWLIW-UHFFFAOYSA-N	424.464	3.758	30	40	HHEB	
Cn1c([C@H](C#N)c2cnn(-c3ccccc3)c(=O)c2Br)nc2ccccc21	9137906	SYALKOBYIRQAKT-CQSZACIVSA-N	420.270	3.537	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	19999601	YBNUCSISLMRXEE-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(F)c(F)c1	32776995	RAVFFDVUTZDSKZ-UHFFFAOYSA-N	421.517	3.502	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC	32508037	BSFLQTRVYQUBHR-PAMSCFNVSA-N	408.589	3.603	30	40	HHEB	
CCc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	8182959	JJAIAKNXGZMXCX-RGVLZGJSSA-N	413.459	3.881	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1	104183690	KECMGTXPUAPFFM-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3c[nH]c4ccccc34)nnc12	3251664	WTLMYIXSOTVWGL-UHFFFAOYSA-N	415.478	3.687	30	40	HHEB	
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@@H](c1cnc2ccccc2n1)[N+](=O)[O-]	6491227	UQSVDDAHQADYIA-LJQANCHMSA-N	406.442	3.761	30	40	HHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)S2)cc1	107760793	FFIURXJPLKHXFD-UYRXBGFRSA-N	409.467	3.888	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1	102889969	REROTBFMDJDDJW-JBCNATCCSA-N	424.497	3.575	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccco2)cc1	18066561	BHNURPDMYGDKNO-HXUWFJFHSA-N	412.486	3.598	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	626419	QXRVWQFDFHBSRE-SBUREZEXSA-N	419.477	3.935	30	40	HHEB	
CN1C(=O)/C(=C/c2ccc(C#N)cc2)S/C1=N\c1ccc(N2CCOCC2)cc1	1413694	MKMVVYYHNFVQRU-NJMAKWBESA-N	404.495	3.629	30	40	HHEB	
Cc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2N2CCCC2)cc1	12533103	LNCHBKUIFPKOQF-UHFFFAOYSA-N	424.555	3.840	30	40	HHEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1	409198147	YEUWVISWNXNSRM-WCIBSUBMSA-N	407.813	3.635	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)nc2ccccc21	4485674	RDASYQHQLAFJBK-UHFFFAOYSA-N	422.554	3.672	30	40	HHEB	
Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)S2)cc1	408962029	FSFSEPYDSCHRFX-CPNJWEJPSA-N	424.482	3.631	30	40	HHEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1	9058999	PDSBAMZVDLWTDZ-RHNCAKJLSA-N	417.874	3.628	30	40	HHEB	
O=C(N1CCN(Cc2ccccc2)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	97944595	DANXRKXPVSMATL-UHFFFAOYSA-N	422.291	3.799	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cccnc2)ccc1O	19137970	ZNIPVWPGFPDHOK-OAQYLSRUSA-N	416.433	3.887	30	40	HHEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](/C=N/c3ccc(Cl)cc3Cl)C2=O)cc1	4738589	SHQVXRALCRDRFH-FCQRQVBFSA-N	406.225	3.604	30	40	HHEB	
C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	13311420	KKEKLEUWEJUCRA-QKKBWIMNSA-N	418.486	3.959	30	40	HHEB	endogenous,in-man
COc1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1	4944106	MGAVEFBWTRLDRK-PEBXRYMYSA-N	403.482	3.943	30	40	HHEB	
CCOc1ccccc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	8654662	RXCDPCNEXSCJHL-CQSZACIVSA-N	420.494	3.827	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCc3cccc(OC)c3)CC2)nc2ccccc21	12116480	LBLQWWGSCIJDOL-UHFFFAOYSA-N	404.514	3.764	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1cccc(F)c1	14944703	KKUUBILUKHOVEW-HMFYCAOWSA-N	407.441	3.619	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2)NC1=O)c1ccc(Br)cc1	16805937	HIPMJQREDWBCSU-YODDIOPGSA-N	416.300	3.644	30	40	HHEB	
Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc3[nH]c(=O)[nH]c3c2)c2ccc(F)cc2)cc1	18054137	ZOHPCPMEHXPMMH-UHFFFAOYSA-N	424.457	3.551	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCCN(c3nc4cc(C)ccc4cc3C#N)CC2)cc1	20151350	ADZSGAYQELWUNZ-UHFFFAOYSA-N	420.538	3.624	30	40	HHEB	aggregator
C/C(=N\OCC(=O)NCCOc1cccc(C)c1)c1nc2ccccc2n1C(F)F	22322446	FORCBGMMDRCAJF-CVKSISIWSA-N	416.428	3.676	30	40	HHEB	
CCOC(=O)[C@@H]1CCCN(C/C(O)=N/c2nc(-c3cc(F)ccc3F)cs2)C1	24951919	QBGSUPBDQHBWFK-GFCCVEGCSA-N	409.458	3.951	30	40	HHEB	
C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c2ccccc21	39556235	YQHFLSVOVMVKAC-DEDYPNTBSA-N	414.465	3.667	30	40	HHEB	
CCOc1ccc(C(=O)/C=C/Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1	51318826	RAOOOAJIFNBQJP-FOCLMDBBSA-N	409.530	3.965	30	40	HHEB	
Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1ccc(C(N)=O)cc1	408930720	BCFUPPJNBQQBQB-WGOQTCKBSA-N	402.498	3.780	30	40	HHEB	
N#Cc1cc2ccccc2nc1SCC(=O)Nc1ccccc1N1CCOCC1	1331038	MNZAQCDWFYHSAJ-UHFFFAOYSA-N	404.495	3.674	30	40	HHEB	
Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc2c1	4849015	AYVUCICOVHKEHO-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1F	26459001	YPEIXUCWELMPGI-HXUWFJFHSA-N	423.396	3.911	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC(F)F)cc2)nnc1-c1cccnc1	3343049	ROVWGUWLCSOKIU-UHFFFAOYSA-N	417.441	3.858	30	40	HHEB	
COc1ccc(CN/N=C/c2ccc(COc3ccccc3[N+](=O)[O-])o2)cc1OC	20196257	WIYBKDOHBBCXLM-YDZHTSKRSA-N	411.414	3.908	30	40	HHEB	
CCCCOc1cccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)c1	70462134	KCWNYDRGJSXJLV-UHFFFAOYSA-N	408.458	3.608	30	40	HHEB	
COc1ccc([C@H](C#N)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1	49590126	KWCHQNACRSOMTL-QHCPKHFHSA-N	400.482	3.575	30	40	HHEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1	72268208	TUEIOLHUQXQLOF-AVRDEDQJSA-N	405.498	3.824	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1	17730668	TWTNZTYPKGZFGS-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
COC1=C(N[C@@H](C)c2ccccc2)C(=O)C(OC)=C(N[C@@H](C)c2ccccc2)C1=O	1680324	FVUHYBRYOANHAG-HOTGVXAUSA-N	406.482	3.556	30	40	HHEB	
N#Cc1ccc(CC(=O)N2CCC3(CC[C@H]3NC(=O)CCc3ccccc3)CC2)cc1	1614937321	NBSISZTVNJUFAJ-HSZRJFAPSA-N	415.537	3.621	30	40	HHEB	
Cc1c(/N=C/c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C	100845266	BOFVSAQBGFAFKF-UDWIEESQSA-N	417.250	3.840	30	40	HHEB	
N#CC1(C#N)[C@@H](c2ccnnc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	4359293	DGDZSTIJJLMSAF-XPWALMASSA-N	403.445	3.761	30	40	HHEB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCC2	8168523	ABSNIBLKBRLOGF-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1	10253090	COPGQDZLQSJINW-CYBMUJFWSA-N	402.541	3.719	30	40	HHEB	
COc1cc2c(C#N)c(N(C)C(c3ccccc3)c3ccccc3)nc(N)c2c(N)n1	25425929	VEFIOXOEEQXCQH-UHFFFAOYSA-N	410.481	3.900	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635321	JKXMCXTUKVBKKL-OZBMMWBBSA-N	418.943	3.517	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)[C@H]2CC(=O)Nc3cc(F)ccc32)C(C)(C)c2ccccc21	48287240	FXJLSPXDAHFENT-QREGZJMFSA-N	422.456	3.675	30	40	HHEB	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](NC(=O)OCc3ccccc3)CC2)cc1	100127882	CMYNAYOIFBSOQQ-KDURUIRLSA-N	403.500	3.938	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2cccc(OC)c21	100910445	MVXQHLZHYNLJJX-ZZEZOPTASA-N	401.831	3.647	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1)S(C)(=O)=O	218390907	KMZGUEIRQMVDLA-IBGZPJMESA-N	414.527	3.671	30	40	HHEB	
COC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242390322	AKNYKZKIJMYCMC-IPMKNSEASA-N	420.328	3.854	30	40	HHEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S1	408885173	XMZMOTZHGYUPSY-SXGWCWSVSA-N	415.427	3.518	30	40	HHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1	102877963	FNWHTGOMFKCFPI-JBCNATCCSA-N	400.434	3.712	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)COc3ccc(Cl)cc3)n2)n[nH]c1=S	24745431	OQVIOFSOGVJEEL-UHFFFAOYSA-N	421.935	3.845	30	40	HHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H](F)[C@]21OCO[C@]12COCO2	118936663	DUZDHQGHFJXJSZ-QONUYQIRSA-N	406.494	3.910	30	40	HHEB	
Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301806	XTQLHTOZELFIFF-QSDHIIRHSA-N	420.600	3.562	30	40	HHEB	
C=CCNc1nnc(SCC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)O)s1	12778923	HMZUNNUUMQDWDM-UHFFFAOYSA-N	419.315	3.872	30	40	HHEB	
O=C1/C(=C\c2ccncc2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21	13690934	MKHWXEWXVFFVKM-HEHNFIMWSA-N	404.491	3.943	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1ccc2c(c1)OCCO2)c1ccccc1Br	84507252	NEQYPQKVQBDGBK-SOFGYWHQSA-N	424.272	3.579	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccncc3)c(=O)oc2c1	79188630	CEACIMKRXSMJBA-UHFFFAOYSA-N	406.482	3.743	30	40	HHEB	biogenic
COC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1	409298739	OCHQRIDEOVJREW-UHFFFAOYSA-N	419.481	3.878	30	40	HHEB	
Cc1ccc(N/N=C(\C(=O)OC(C)(C)C)S(=O)(=O)c2cccnc2Cl)cc1	96511622	OEUGJUGSINHZHL-CJLVFECKSA-N	409.895	3.584	30	40	HHEB	
COC(=O)c1cc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1N1CCOCC1	95471420	DCNNZBKUIPDPCF-CIAFOILYSA-N	403.822	3.622	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@@H]3OC=CC(=O)[C@@]32O)C1	585162563	GGMQMMWXKLUQEJ-AWHJZXIJSA-N	400.515	3.704	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	101287335	FEQQIALMRFICIT-HOGKFDNTSA-N	420.509	3.543	30	40	HHEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12	2245944	XSWHMKQSMLIDCS-CVKSISIWSA-N	400.486	3.969	30	40	HHEB	
CCCCCCNC(=O)c1c(N)n(/N=C/c2ccco2)c2nc3ccccc3nc12	2247145	CKVNQYMVLRRYTD-AFUMVMLFSA-N	404.474	3.952	30	40	HHEB	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)C1	4860515	CBALFVVIWBBBOK-UYAOXDASSA-N	413.525	3.832	30	40	HHEB	
COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccnc1)C2=O	5796315	FYFIAKKNWGXOGG-JAIQZWGSSA-N	403.390	3.934	30	40	HHEB	biogenic
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1	13715828	GBWWZSJHNSYHQY-IBGZPJMESA-N	406.479	3.574	30	40	HHEB	
Cc1ccc(S(N)(=O)=O)cc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1	23456505	VNXLNNCABGGWEN-UHFFFAOYSA-N	406.463	3.538	30	40	HHEB	
O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccccc1[N+](=O)[O-]	4082098	QPOPEBINNNAKIW-SRZZPIQSSA-N	407.342	3.563	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1	4458588	HGTSHSMNNIXMTE-VYALMSHHSA-N	422.481	3.935	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)NC)cc2)nnc1C1CCCCC1	7734386	LSNDFDCIBWDHPD-UHFFFAOYSA-N	413.547	3.602	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@@H]1c1ccc(Cl)cc1	19882163	NYEFYIIQNYNEMR-IBGZPJMESA-N	413.905	3.655	30	40	HHEB	
COc1ccc(/C=c2/sc3c(C#N)cc(C(=O)c4ccc(Cl)cc4)n3c2=O)cc1	35685015	CKXDRIYIXJULSE-VXLYETTFSA-N	420.877	3.673	30	40	HHEB	
C[C@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1	48253432	YEKCXWYZXFFVNO-KSSFIOAISA-N	415.415	3.803	30	40	HHEB	
CSc1c(C#N)c(N)nc2c(/N=N/c3ccc(Br)cc3)c(N)nn12	104824291	ZZECBWFDLDJKKZ-QZQOTICOSA-N	403.269	3.665	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(C)c1	224656062	BXYCKCLGECWIDL-UHFFFAOYSA-N	409.891	3.825	30	40	HHEB	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CO)O1	4082655	DQXQPCJFQLIAJD-WKDBRJKQSA-N	420.521	3.528	30	40	HHEB	biogenic
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1ccc(OCC)cc1	4738781	BGAGXQLEGBKWLX-HXUWFJFHSA-N	407.470	3.746	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1cccc([N+](=O)[O-])c1	959778	AYTRSIFUONTLBN-AWEZNQCLSA-N	412.471	3.601	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(OS(=O)(=O)c2ccccc2)c2ccccc2)cc1	3014210	UXFLGBMJMMINDT-UHFFFAOYSA-N	403.481	3.511	30	40	HHEB	
O=C1C(Cl)=C(N2CCC(C(=O)N3CCc4ccccc43)CC2)C(=O)c2ccccc21	1390287	RSONCEGUBVVOHZ-UHFFFAOYSA-N	420.896	3.817	30	40	HHEB	
C[C@@H](Oc1ccccc1)/C(O)=N/c1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(=O)N2	2420277	XSRJOWHRMQXDBM-MLGOLLRUSA-N	411.849	3.919	30	40	HHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/NCc2ccccc2OC)cc1OCC	20763312	ATDXASCZFQUGKY-FSJBWODESA-N	420.893	3.813	30	40	HHEB	
C=CCOC(=O)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1c(C)c(C)sc12	5695799	NGLJVFLUKHUSAW-UHFFFAOYSA-N	404.451	3.898	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C2=C(CCCC2=O)N3)cc1	6732476	IKCCWUMRHOEZQI-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(C)cc(C)c2)c1	7718472	JSYSIHPCWGPBTD-ZPTLURPKSA-N	414.552	3.527	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1	408802120	DGEMLPBLGYMDNA-XNTDXEJSSA-N	415.232	3.672	30	40	HHEB	
CC[C@H](C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409356022	FBPNWEWYMPKEHR-LBPRGKRZSA-N	416.275	3.924	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCN(c3c(C)cccc3C)S2(=O)=O)cc1	225947089	DJNKPGHEYLOEDE-QFIPXVFZSA-N	414.527	3.806	30	40	HHEB	
N#Cc1cccc(CN2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c1F	95454782	HJEXMOLOVNGSSC-HNNXBMFYSA-N	417.282	3.706	30	40	HHEB	
Cc1ccccc1OCCOc1ccc(Br)cc1/C=N/n1cnnc1	6789817	XEHPIDKKMCUTBK-SSDVNMTOSA-N	401.264	3.689	30	40	HHEB	
CCCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C#N)nc21	707457	AVNNJTISUFOQHI-UHFFFAOYSA-N	402.483	3.992	30	40	HHEB	
O=c1c2ccc(/C(O)=N/C3CCCCCC3)cc2nc(S)n1C[C@@H]1CCCO1	2970847	SWEHSZRYUCCSCR-INIZCTEOSA-N	401.532	3.892	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N3)cc1	6732471	NUVOEUGVDKDVGL-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cn(CC#N)c4ccccc34)C2=O)cc1Cl	9265017	ZSQYNKMPHUUVPL-YVLHZVERSA-N	418.840	3.793	30	40	HHEB	
C=CCN(CC=C)C(=O)C1CCN(Cc2cc(Br)c(O)c(OC)c2)CC1	819285	CRJHCDNZWUUGPY-UHFFFAOYSA-N	423.351	3.576	30	40	HHEB	
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCOc1ccc(C)c(C)c1	4207692	NFPYUSUKPZTBOY-SSDVNMTOSA-N	407.923	3.590	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1C	6665136	ZRDWZUUYEYUXJC-UHFFFAOYSA-N	417.465	3.844	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@@H]1N(O)C(=O)NC1CCCCC1	4795021	XPNSTXAUTOYQKA-DDLUMYACSA-N	422.576	3.898	30	40	HHEB	
COc1cc(/C=C/C(=O)N[C@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N	72303273	QEDYRJOUMJQHDM-UGAXZCSASA-N	402.454	3.674	30	40	HHEB	
CCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@H]1c1ccco1	84792450	YQBPUBXXJZVKLK-KRWDZBQOSA-N	417.874	3.768	30	40	HHEB	
CCOC(=O)CC(/N=N/c1ccccc1[N+](=O)[O-])=N\Nc1ccccc1[N+](=O)[O-]	16682259	NQWYSWLGFIQJIT-WMPBZCDFSA-N	400.351	3.966	30	40	HHEB	
COc1ccc(Cl)c2sc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@@H]4C3)nc12	2087059442	RBUFATJSIMZTSA-OKILXGFUSA-N	411.918	3.798	30	40	HHEB	
CC[C@@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1cc(C)on1	20506611	IJOPMKPDIQGURT-MRXNPFEDSA-N	418.482	3.880	30	40	HHEB	
COc1cc2c(cc1OC)-c1cc(-c3cccc([N+](=O)[O-])c3)c(C#N)c(=N)n1CC2	101350821	FRZXCAFWBCEVGI-UHFFFAOYSA-N	402.410	3.655	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)cc1OC	858534	NFJXJRUHLVFUQS-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
COc1cc2nc(NC(=O)CCc3c(C)nn(CCC#N)c3C)sc2cc1OC	12748764	LMQJHGLOGXLEBR-UHFFFAOYSA-N	413.503	3.612	30	40	HHEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CCCC3	3600257	XWIKQLRYNINSLP-UHFFFAOYSA-N	403.573	3.846	30	40	HHEB	
C=CCn1c(CCCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21	13030847	WNIGVBOWNMCRKN-UHFFFAOYSA-N	409.486	3.611	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccs2)cc1OC	18198419	DFDRJIAFNOZOGL-RNODOKPDSA-N	408.483	3.773	30	40	HHEB	
N#CCn1c(CSc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O	6326852	WJVQSDCTLIJZKY-UHFFFAOYSA-N	409.858	3.916	30	40	HHEB	
COCc1cc(C)nc(N/N=C\c2cc(Cl)c(O)c(Br)c2)c1C#N	96006213	WNFJKCMZKFJCDU-SCDVKCJHSA-N	409.671	3.976	30	40	HHEB	
C=CCOc1ccc(C(=O)NCc2nc(-c3cccc(Br)c3)no2)cc1	95471623	KNINXQYWTDKRRL-UHFFFAOYSA-N	414.259	3.994	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccc2)[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	72351706	SFRGRZWMAYESSF-DEOSSOPVSA-N	411.505	3.830	30	40	HHEB	
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1cc(Cl)ccc1Cl	226054948	CPIPTVSWJAOXSC-UHFFFAOYSA-N	412.298	3.514	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	226454153	JFQBOLCVHLXWAA-CJUSXDHGSA-N	424.588	3.513	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(OC)cc1	1058299	MZDWOYRSIQSEMV-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)OCC)nc2sc3c(c2c1=O)CC(C)(C)OC3	984864	BIWHWUDYGPAYCC-UHFFFAOYSA-N	408.545	3.541	30	40	HHEB	
CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1	2415328	JBYSBBJUTXQRLJ-GOSISDBHSA-N	409.534	3.502	30	40	HHEB	
Cc1cccc(/N=C2\S[C@H](C)CN2C(=O)c2cccc(CS(C)(=O)=O)c2)c1	7781505	SKAGANWJNFOKFW-MSVBSMQLSA-N	402.541	3.805	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2cc(Cl)ccc2c1=O	9085527	XXQLTLVCSAVPNV-UHFFFAOYSA-N	402.859	3.622	30	40	HHEB	
C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCc1ccc(F)cc1	9582335	QIXAZXWILXPPOP-UHFFFAOYSA-N	412.490	3.834	30	40	HHEB	
Cc1nc(C)n(C[C@@H](C)C(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1	19285912	NRAMHXHIEXOGTB-GOSISDBHSA-N	415.541	3.950	30	40	HHEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@H](C)C2	64307874	ZCZYXDDORYQYGS-DNGMOHDESA-N	401.484	3.676	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc([N+](=O)[O-])cc3Cl)o1)[C@H]1C=C[C@H]2C1	408728861	VROXTIYHLTWDDO-RBFUDEQKSA-N	411.801	3.649	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc3c(ccn3Cc3cccc(F)c3)c2)C(=O)NC1=S	409234949	BFQIXPBUVJNXRW-CPNJWEJPSA-N	419.481	3.641	30	40	HHEB	
C#CCOc1cccc(Cc2cnc(NC(=O)CSc3nc(C)cc(C)n3)s2)c1	1772768759	ISDMLEKZQIHDDE-UHFFFAOYSA-N	424.551	3.884	30	40	HHEB	
CN(/N=C/c1ccc(OCc2ccccc2)cc1)C1=NS(=O)(=O)c2ccccc21	1099754	QCEZZMLQOAUFLG-HZHRSRAPSA-N	405.479	3.680	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccnc3)c(OC)c2)SC1=S	3334408	LTPPKEIHGBUJSE-GZTJUZNOSA-N	412.492	3.697	30	40	HHEB	
N#Cc1ccccc1COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1	3523875	KTXBQJMWBCCKPE-UHFFFAOYSA-N	418.902	3.743	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc2c(c1)nc1n2CCCCC1	7942248	OYALLTXRVWOGNE-UHFFFAOYSA-N	403.486	3.511	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3F)c2c1	8023878	PXQFUYFJBIPRHW-NRFANRHFSA-N	408.429	3.843	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9358946	UBAYKTVBYHISDG-LJQANCHMSA-N	424.409	3.685	30	40	HHEB	
N#Cc1ccccc1S(=O)(=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1	10626246	PTNSXLYGUXAJCD-UHFFFAOYSA-N	414.874	3.615	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(O)cc2)cc1	12970072	PITXUKIYEGHTCE-FQEVSTJZSA-N	405.406	3.772	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC)cc1	13424102	BQQKMBDDNGHZPN-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccs1	14944718	QOWQRCIKNWOAEA-FMTVUPSXSA-N	401.509	3.603	30	40	HHEB	
C=CCSc1nnc(NC(=O)[C@H](C)Oc2ccc(Br)cc2)s1	16008122	YBAIKPHXXDDPFA-VIFPVBQESA-N	400.323	3.985	30	40	HHEB	
O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1)c1ccco1	16157890	ZXJKRLCZPLFLED-HZHRSRAPSA-N	420.446	3.964	30	40	HHEB	
CCn1c(N)c2c(=O)n(CC)c(-c3ccc(Cl)cc3Cl)cc2c(C#N)c1=O	68754869	OBORTNKQZAGCFB-UHFFFAOYSA-N	403.269	3.631	30	40	HHEB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1C	409365801	OWWPXSLKDPCJBV-UNOMPAQXSA-N	421.478	3.881	30	40	HHEB	
N#Cc1ccc(N2CCC[C@@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)cc1[N+](=O)[O-]	522045925	NJUPIKNCTCLLLV-MRXNPFEDSA-N	408.462	3.702	30	40	HHEB	
CCOc1cc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)ccc1O	6783972	YRTXNTABCWBEQH-BUVRLJJBSA-N	400.438	3.936	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)cc1	8558785	FVDYQKZICBEGAO-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1	11990726	BMGPUVPHABQBAF-BIBRTQAFSA-N	409.467	3.531	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)Nc1ccccc1	13137071	GCWVHZJBZDBROL-RVZJCZPVSA-N	401.517	3.777	30	40	HHEB	
COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2cccc(Cl)c2)CS3)cc1	13689062	APIJOAUFLQBPSA-UHFFFAOYSA-N	410.886	3.971	30	40	HHEB	
O=C1/C(=C/c2cccnc2)Oc2c1ccc1c2CN(c2ccc3c(c2)OCCO3)CO1	13732746	ONOXNTNFLRCCPV-YVNNLAQVSA-N	414.417	3.826	30	40	HHEB	
N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961527	KAAOMGARMCRBBW-RBUKOAKNSA-N	407.433	3.890	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2	22608707	CNRATYRQVGDMAX-YPMLDQLKSA-N	411.805	3.848	30	40	HHEB	
N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(F)cc3s2)cc1	22997696	LGXLGZKWSBDHCX-UHFFFAOYSA-N	424.501	3.676	30	40	HHEB	
CCOc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CC)CC3)C2=O)cc1	23078079	IMHWYNPSRPBFAH-JCMHNJIXSA-N	408.498	3.545	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2cccc(C)c21	32095307	PEFVMKNEXVJDPK-QHCPKHFHSA-N	400.413	3.577	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C#N)cnn32)cc1	40268722	VJWDUIPKPAMEEL-OAQYLSRUSA-N	415.453	3.700	30	40	HHEB	
Cc1cc(C)n(-c2ccc(/C(N)=N\O[C@@H](C)c3ncc(-c4ccccc4)o3)cn2)n1	78991573	OOVKTBBYRPHZQM-INIZCTEOSA-N	402.458	3.937	30	40	HHEB	
C[P@](=O)(O)C(NC(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F	100229497	VXHXVDQDPYQRHD-UHFFFAOYSA-N	423.090	3.565	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1	102858588	ZNJXTRFCMCOOPY-WOOAAIBNSA-N	406.463	3.774	30	40	HHEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1	103085737	RDTZZIVGKAXDMT-NMXNWIABSA-N	406.434	3.893	30	40	HHEB	
O=c1c(/C=N/Cc2ccc(F)cc2)c(C(F)(F)F)[nH]n1-c1ccc([N+](=O)[O-])cc1	2490598	QVKQJXASHZYPBE-AUEPDCJTSA-N	408.311	3.851	30	40	HHEB	
Cc1cccc(NC(=O)CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccc(C#N)cc2)c1C	7983567	DFGJUTSXBYTBEA-CHHLAKQQSA-N	417.509	3.835	30	40	HHEB	
COc1ccc(Br)cc1CN(C)CC(=O)Nc1oc(C)c(C)c1C#N	11758926	QQUPEOGOUHGXRP-UHFFFAOYSA-N	406.280	3.610	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)c(OC)c1	17043606	PTBOGLXAAOWGJC-NYHFZMIOSA-N	402.454	3.711	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@H]2c1cc(Br)ccc1O	18195613	ZXDJJUAPSYFYGE-ZDUSSCGKSA-N	404.264	3.784	30	40	HHEB	
Cn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1C(F)(F)F	32899616	VBJBUCGVTMCQPP-NSHDSACASA-N	423.445	3.926	30	40	HHEB	
C#CCCC1(CCNC(=O)[C@@H]2c3ccc(F)cc3CCN2C(=O)OC(C)(C)C)N=N1	1183352195	SMQABQIRZJSXSR-SFHVURJKSA-N	414.481	3.742	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1	5270208	YQFZAIUPLRFKOM-VXAPJYQHSA-N	412.964	3.522	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccccc1OC	5527597	MLYBCCATJNPMQZ-UHFFFAOYSA-N	410.499	3.783	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(OC)cc2)nnc1-c1ccc(C)cc1	9543446	YHVRDYNQUKMLML-UHFFFAOYSA-N	408.527	3.857	30	40	HHEB	
N#CCCn1cc(C(=O)COC(=O)c2cccnc2N2CCCC2)c2ccccc21	12542848	FURCNKNLWLLRQO-UHFFFAOYSA-N	402.454	3.590	30	40	HHEB	
COc1cc(Br)c(/C=C/C(=O)c2ccc3c(c2)NC(=O)CO3)cc1OC	13001055	OPCUGUBSPMPFMA-HWKANZROSA-N	418.243	3.693	30	40	HHEB	
C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1	13311422	KKEKLEUWEJUCRA-SZNDQCEHSA-N	418.486	3.959	30	40	HHEB	endogenous,in-man
CN1CCc2c(sc3ncn4nc(CO/N=C/c5ccc(Cl)cc5)nc4c23)C1	20548805	ZUPBYFOESFUYFR-GZIVZEMBSA-N	412.906	3.531	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)Cn1cc(S(=O)(=O)N(C)C)ccc1=S	25470526	YYBANKZOWBYKFW-UHFFFAOYSA-N	418.009	3.828	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2)cc1	27017726	DZNAZQYYBNOZDD-OAQYLSRUSA-N	400.434	3.869	30	40	HHEB	
COc1cccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c1	48289945	ASXIDVDERQOYDK-FCHUYYIVSA-N	419.506	3.905	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCOC)cc1	102506588	DNTGQYHQLDOBNF-MRJHHRETSA-N	407.466	3.710	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)cc1	220279027	NUAQJXQZMDFSRG-MRXNPFEDSA-N	402.516	3.607	30	40	HHEB	
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C[C@@H](C)O1	226362827	YIYXSRWSOOPDTH-HUUCEWRRSA-N	404.426	3.723	30	40	HHEB	
N#Cc1c(/C=C\c2cc([N+](=O)[O-])ccc2Cl)c(C(=O)O)nn(-c2ccccc2)c1=O	409201624	WWGBKYLLMFJVNF-VURMDHGXSA-N	422.784	3.534	30	40	HHEB	
CC[C@@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404442	LKZKRBRSMLYYRN-RUUSSUOPSA-N	402.878	3.667	30	40	HHEB	
CCc1ccc2c(COC(=O)C3CCN(c4ccc(C#N)cn4)CC3)cc(=O)oc2c1	32873877	KXUHUMGAJVJACJ-UHFFFAOYSA-N	417.465	3.582	30	40	HHEB	
N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)COc2ccccc2)CC1	21799834	FJQJFFCYPKMIJP-CMDGGOBGSA-N	420.494	3.506	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl	102650447	SFKMNTZSZDIURN-SELCWUDQSA-N	419.308	3.977	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)c1	13119688	UNOPOWALCNACJU-HXUWFJFHSA-N	404.422	3.852	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1	8869535	IIPGZYOGNCFCKF-NRFANRHFSA-N	405.450	3.858	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1Cl	408872066	JXQFLVYIEIXLJL-FSJBWODESA-N	411.845	3.947	30	40	HHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409307520	TXQUDSTXNFRKKR-UHFFFAOYSA-N	416.275	3.750	30	40	HHEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C	408527819	ACQXSJOGEVNCDN-INIZCTEOSA-N	414.259	3.667	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	36638632	JBLMBSLTDCBJNC-DOWBCWJZSA-N	421.371	3.641	30	40	HHEB	
COC(=O)c1c(-c2c(F)cccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F	3047640	MPOWIJBNOKYNGQ-FPLPWBNLSA-N	420.746	3.955	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cccs1	10303395	XLXLKQVFNFTLCO-UHFFFAOYSA-N	413.528	3.882	30	40	HHEB	
CCOC(=O)c1sc(NC=C2C(=O)CC(C)(C)CC2=O)c(C(=O)OCC)c1C	102915188	SYZBOWLDWPOUTG-UHFFFAOYSA-N	407.488	3.664	30	40	HHEB	
C=CCN(C(=O)c1ccc2c(c1)nc(C)c(=O)n2CC)c1nc2c(s1)CCCC2	25728399	NJKWLWDWVVYFFZ-UHFFFAOYSA-N	408.527	3.893	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	107876931	FGGLMAHLPJRVDT-KVWYNHDISA-N	411.461	3.668	30	40	HHEB	
C[C@@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1	12819906	VIAWBGSTPMYKED-MRXNPFEDSA-N	401.470	3.949	30	40	HHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1	4681998	CQYGOWHAFBHYPV-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
C=CCOC(=O)c1c(N)n(-c2ccc(OC)cc2OC)c2nc3ccccc3nc12	4995723	VYMZTPMZUKMPEY-UHFFFAOYSA-N	404.426	3.516	30	40	HHEB	
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(-n2cnnc2)c1	32646674	SEGVETONNXZUBG-CQSZACIVSA-N	407.499	3.651	30	40	HHEB	
C[C@H](O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1	18101580	DGUCWWLRYYQDKY-WMVYLYJVSA-N	417.918	3.681	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)c1c(nn(-c3ccccc3)c1O)N2	18195873	NYLOEDBKKRSNNV-SFHVURJKSA-N	418.409	3.756	30	40	HHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)c2ccccc21	101021487	GIYYCLPFHQQRRU-QXKYDMQRSA-N	420.472	3.702	30	40	HHEB	
COc1cc(Br)cc(/C=N/c2sc3c(c2C#N)CCN(C)C3)c1O	2296555	GBRCAFCITRQNPE-DNTJNYDQSA-N	406.305	3.835	30	40	HHEB	
COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1	2341110	OXHQWKDAUFNWNW-UHZGMDFESA-N	401.463	3.697	30	40	HHEB	
CC(=O)C1=C2Nc3ccccc3N2C(=O)[C@H](NC(=O)c2ccccc2)[C@H]1c1ccccc1	9644741	FBDGJYLEOZOVLA-XZOQPEGZSA-N	423.472	3.842	30	40	HHEB	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1	13569335	PJEBXRGVNXLMSX-LJQANCHMSA-N	420.446	3.963	30	40	HHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20233126	SMROCVRBNMPPGD-NRFANRHFSA-N	408.498	3.615	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1F	26459006	YPEIXUCWELMPGI-FQEVSTJZSA-N	423.396	3.911	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2ccccc2)C2CCCCC2)cc1	40134258	VSMUMVCXLOGCSX-HSZRJFAPSA-N	410.539	3.911	30	40	HHEB	
Cc1ccc2c(Nc3ccc(F)c(C#N)c3)c(C(=O)N3CCSCC3)cnc2n1	49004961	ZLHJUEFWHGYUGM-UHFFFAOYSA-N	407.474	3.882	30	40	HHEB	
C#CCOc1ccccc1CN(C)C(=O)N[C@@H]1CCCN(c2ccc(C#N)cc2F)C1	72274856	GZUOTJWQAQNYPV-HXUWFJFHSA-N	420.488	3.520	30	40	HHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)ccc1O	100260961	NODHQCUHUYYKLC-AYINJXBPSA-N	418.858	3.986	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)s1	102751721	LBISLHFKKGSOTB-GHNGSUTGSA-N	423.469	3.916	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1	409298241	YSWRPOSJDXROIV-UHFFFAOYSA-N	421.638	3.911	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1	626370	AVMOBTCBWULNOV-SFHVURJKSA-N	420.303	3.989	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1	1004077	FQYCYRPPFQOFGE-UHFFFAOYSA-N	420.918	3.720	30	40	HHEB	
C[N+](C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccc(Cl)cc1	1835223	HUTYCLGZRPRHFE-UHFFFAOYSA-O	410.719	3.978	30	40	HHEB	
O=c1c(/C=N/Cc2ccncc2)c(C(F)(F)F)[nH]n1-c1nc2ccccc2s1	2267150	YIZUAWCRVVLZCU-AUEPDCJTSA-N	403.389	3.808	30	40	HHEB	
C=CCn1cc(C(=O)c2cc(F)ccc2OCc2ccc(C#N)cc2)cc(C#N)c1=O	3324028	JEAZWYUKTZGLNJ-UHFFFAOYSA-N	413.408	3.727	30	40	HHEB	
CC1CCN(S(=O)(=O)c2ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)cc2)CC1	6052770	NPMWKSPVHSNERQ-KRXBUXKQSA-N	413.495	3.732	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1	6498959	RFTOSAVDHWFTGS-OAQYLSRUSA-N	424.497	3.731	30	40	HHEB	
N#CCn1c(CSc2nc(C3CC3)n(-c3ccccc3)n2)nc2ccccc2c1=O	6549740	LUILMIRAUOTXPI-UHFFFAOYSA-N	414.494	3.670	30	40	HHEB	
COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(C[C@H]3CCCO3)CO4)C2=O)c1	13692696	WBFOCUZOVGNHKK-FIJRTHIRSA-N	423.465	3.651	30	40	HHEB	
O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(OC(=O)N3CCOCC3)ccc21	13786430	JKQROVMNFWZLPG-WQRHYEAKSA-N	403.793	3.926	30	40	HHEB	
Cn1ncc(C#N)c1NC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	14202023	ABZRQFLLHXGQJG-FMIVXFBMSA-N	412.428	3.935	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cnccn1	16713313	DYEOASHESKOYKW-UHFFFAOYSA-N	420.420	3.671	30	40	HHEB	
COc1ccccc1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N	35288617	VGQQWYLDZXVPIN-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
COc1cc(C(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc(OC)c1OC	90610461	YCVSGNDLVMEESD-UHFFFAOYSA-N	423.387	3.543	30	40	HHEB	
N#C[C@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218235155	MRDFWYMRTIBDEI-IKGGRYGDSA-N	424.703	3.751	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242728122	YUCMAZXRPOYQLN-QKNQBKEWSA-N	417.914	3.915	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	408719398	MCBRIMBVNSFRMG-LEVVNKFLSA-N	411.801	3.649	30	40	HHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccnc3)C[C@H]1C)C2=O	524730393	HSZVEEZYISQJQE-FIKIJFGZSA-N	414.845	3.671	30	40	HHEB	biogenic
O=C1C(=CNc2ncc(Br)cc2Br)C(=O)c2ccccc21	643775	KXVZAWHWNXXJAY-UHFFFAOYSA-N	408.049	3.982	30	40	HHEB	
Cc1ccc(C(=O)OCC#CCSc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	1862997	BNMHSVHYMZPUNY-UHFFFAOYSA-N	409.423	3.906	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NCc1ccccc1	3402775	KSOSQAFSSHOQCR-UHFFFAOYSA-N	408.527	3.760	30	40	HHEB	
N#Cc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1	7684026	YKFZVRBYSCCHNU-UHFFFAOYSA-N	419.506	3.751	30	40	HHEB	
N/C(=N/c1ncc(C(=O)c2ccccc2O)cn1)Nc1cc(Cl)cc(Cl)c1	8515380	CMYJIPOKGKJKBH-UHFFFAOYSA-N	402.241	3.778	30	40	HHEB	
C=CCN(CC=C)C(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1C	10613988	YEFVVONPYSUFRS-UHFFFAOYSA-N	411.552	3.955	30	40	HHEB	
C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O	17127094	HRKIWEVPYGRBLN-MFKUBSTISA-N	415.453	3.597	30	40	HHEB	
CN1CCc2nc(SCC(=O)Nc3ccc(Cl)cc3Cl)c(C#N)cc2C1	19683176	QIJUEOULNHCJTO-UHFFFAOYSA-N	407.326	3.979	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1	20028960	UJNPDSQLJPFCOY-LSKLOWJMSA-N	417.889	3.516	30	40	HHEB	
N#Cc1cn(Cc2nc(-c3cc(Br)cs3)no2)c2ccccc2c1=O	58315250	WDZGCUCSAZMFPH-UHFFFAOYSA-N	413.256	3.795	30	40	HHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2ccc(OC)c(OCC)c2)C1=O	96919763	HCWWECDGPIDDOW-XMHGGMMESA-N	409.438	3.921	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(OC)c(NC(=O)c2ccc(Cl)cc2Cl)c1	408558628	SHWQLGMHAJCCLU-UHFFFAOYSA-N	415.298	3.719	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	408757555	ZWMKUVFQSLIGAV-OPLYSGQSSA-N	417.421	3.550	30	40	HHEB	
N#Cc1ccc(NC(=S)NC(=O)COc2ccc(Br)cc2Cl)cc1	676743	KLIGIEBFCMKDLU-UHFFFAOYSA-N	424.707	3.866	30	40	HHEB	
CCOC(=O)/C(=N/Nc1ccccc1Cl)Sc1nnnn1-c1ccc(C)cc1	1777813	GYWCVXGIRSIJFH-PGMHBOJBSA-N	416.894	3.705	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2cccc(C)c2)c2ccccc21	1889256	RKBHAHZBRBFLQM-VXPUYCOJSA-N	404.466	3.827	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@H](C)C(=O)O	5139734	RXCHOIAAGYZNDG-NCUBORBFSA-N	412.467	3.747	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	5900401	XISQYJDMJTUYTE-CIAFOILYSA-N	414.487	3.914	30	40	HHEB	
COc1ccc(NC(=S)NCCNc2nc3ccc(OC)cc3cc2C#N)cc1	35312349	MQNXCHPIUVXYFA-UHFFFAOYSA-N	407.499	3.522	30	40	HHEB	
O/C(CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1)=N\c1nncs1	36708940	VPXRREJNUMKADV-UHFFFAOYSA-N	424.452	3.907	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	96336106	REVHTHIWLKFFIH-CQSZACIVSA-N	413.436	3.896	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1	102434721	ZTOQDOAFDUSVLF-MRJHHRETSA-N	409.482	3.770	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)c1	220511873	VJRXBIJIQQIEJP-HXUWFJFHSA-N	402.516	3.743	30	40	HHEB	
Cc1noc(C)c1COc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1	3329264	QFAWJQQFPOMPTB-UHFFFAOYSA-N	405.410	3.538	30	40	HHEB	
N#CC1(C#N)[C@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	4359296	DGDZSTIJJLMSAF-ZLNRFVROSA-N	403.445	3.761	30	40	HHEB	
CCOC(=O)c1csc(N/N=C(/CC(=O)c2ccc(OC)cc2)C(F)(F)F)n1	4478103	UQAQNSXGMAWMRQ-HMAPJEAMSA-N	415.393	3.932	30	40	HHEB	
C(=N/Nc1nc2ccccc2[nH]1)\c1sc(N2CCOCC2)nc1-c1ccccc1	5070915	WGFJTAQDPKHVMY-HYARGMPZSA-N	404.499	3.969	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1[N+](=O)[O-]	5785754	AXPZSZNXWBXRKM-SLNYWTKHSA-N	410.455	3.741	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1	6787070	DASFBFOYIRVUEC-HOGKFDNTSA-N	420.509	3.625	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	9009074	MFDUVPCDTPNNLW-LJQANCHMSA-N	401.378	3.773	30	40	HHEB	
N#C[C@@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@H]1c1cccc(Br)c1	14163254	MLYLVYXHNZGNRZ-GJZGRUSLSA-N	409.243	3.564	30	40	HHEB	
C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccc(C(C)(C)C)cc2)on1	15673739	JEQDWYNDUXMVFU-PMACEKPBSA-N	407.558	3.889	30	40	HHEB	biogenic,in-vitro
N#CCCCN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21	17083373	FUVWNELDDHAMFX-FQEVSTJZSA-N	413.271	3.560	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)cc(C)c2)cc1	17091436	UJTBLCYPRGKOTB-PXNSSMCTSA-N	418.493	3.787	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149966	ZLIZLBWTHRPRSU-GOSISDBHSA-N	413.543	3.598	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F	24929712	WJQPUCSQXUFVQF-XIKOKIGWSA-N	407.344	3.944	30	40	HHEB	
O=C1/C(=C/c2c[nH]c3ccccc23)N(Cc2cccnc2)S(=O)(=O)c2ccccc21	32042428	UZUAXVAVPFEHRS-MTJSOVHGSA-N	415.474	3.991	30	40	HHEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)cc3OC)C(=O)N2C)cc1	100279473	JJXUYPQLTWJZBI-CXSMVCKMSA-N	412.467	3.724	30	40	HHEB	
COc1ccc(Cl)cc1-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	100302071	FCKNAXNOFQGRPP-DUFDVSHVSA-N	422.868	3.996	30	40	HHEB	
CCN(CC)c1ccc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc1[N+](=O)[O-]	100505116	XLXNKBFIUHLFPE-HZHRSRAPSA-N	407.474	3.989	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	170233610	LMQQTAXZCSJKAI-HXUWFJFHSA-N	424.453	3.988	30	40	HHEB	
COc1ccc(Cl)cc1-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	222352914	FCKNAXNOFQGRPP-FQDRWCMZSA-N	422.868	3.996	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC	702710	XNAYWQXMTJUYAE-HXUWFJFHSA-N	423.421	3.977	30	40	HHEB	
CC(C)OP(=O)(OC(C)C)/C(=N/OC(=O)Nc1ccc(Cl)cc1)C(N)=O	2267043	BKUGZTTXHVAMHL-XMHGGMMESA-N	405.775	3.730	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@H]2CCS(=O)(=O)C2)cc1	4183026	XCSZIXCHDGKEGT-IBGZPJMESA-N	419.930	3.734	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1	6728038	TUTDEIYPOUEQRY-NRFANRHFSA-N	400.434	3.869	30	40	HHEB	
O=C1CS/C(=N/c2ccn(C34CC5CC(CC(C5)C3)C4)n2)N1C[C@H]1CCCO1	8782651	LIDHBKYKWINGDR-BQGSAPDKSA-N	400.548	3.550	30	40	HHEB	
Cc1ccccc1/N=C1\NN=C(c2cc(C)n([C@H]3CCS(=O)(=O)C3)c2C)CS1	15403913	BGYWNYSTSIXVEI-INIZCTEOSA-N	416.572	3.501	30	40	HHEB	
Cn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)c[nH]c2c1=O	16840884	JPNXDAXVZITBPY-UHFFFAOYSA-N	415.478	3.531	30	40	HHEB	
C#CCOc1cccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c1	19014278	NUDRVPLAIQXMLV-UHFFFAOYSA-N	415.419	3.535	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H]1CCSc2ccc(F)cc21	24912980	UOXIABCEHXULFD-SFHVURJKSA-N	409.490	3.643	30	40	HHEB	
N#CC1(NC(=O)CN2CCCC[C@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1	29820540	IJMITHGJSSUPBA-KRWDZBQOSA-N	423.344	3.739	30	40	HHEB	
Cc1cc(CN2CCN(C(=O)Nc3cccc(C#Cc4cccs4)c3)CC2)on1	40104560	FQBIJFKVSOKZLJ-UHFFFAOYSA-N	406.511	3.794	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2N2CCSCC2)c1	71775306	WMUBMDAZZHIFGI-UHFFFAOYSA-N	413.499	3.632	30	40	HHEB	
C[C@@H]1CN(CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@H]1C	95460663	MNLFKEKYVCMUAQ-WOJBJXKFSA-N	405.542	3.692	30	40	HHEB	
COc1cc(/C=N\C2CCCCC2)cc(I)c1OCC(=O)O	408904191	GEQPZSFIUWGEOH-NVMNQCDNSA-N	417.243	3.515	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(C)n(C)c2C)C1=O	409052136	QNQXZQDFTNAHTD-PDGQHHTCSA-N	424.522	3.812	30	40	HHEB	
COc1cccc(-c2nc(C#N)c(NC[C@@H](c3ccc(OC)c(OC)c3)N(C)C)o2)c1	1076322498	FPOFULRYAMQOBO-IBGZPJMESA-N	422.485	3.954	30	40	HHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC	101618759	SGMSBLRHJVGASC-QECFJDBTSA-N	412.895	3.514	30	40	HHEB	
O=C(Nc1ccccc1C(=O)OC/C(=N\O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	102519907	JEWFHYKKZYTMPZ-HIXSDJFHSA-N	419.393	3.882	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C(C)C)cc1	102509979	LQDWTLQZIYSWME-JBCNATCCSA-N	409.482	3.887	30	40	HHEB	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1	59523096	ORYWAHGTJZDRPW-OMQQFEBBSA-N	406.464	3.585	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc(Br)c1	102925225	YKFWELSENZIPIG-IBOXJLQUSA-N	420.259	3.500	30	40	HHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101303217	QRNQEYNAWIKFTA-JROKQLJMSA-N	420.943	3.564	30	40	HHEB	
O=[N+]([O-])[C@H](/C=N/OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1	4090500	MHQIVYCLGBZKLL-UPAIAECRSA-N	403.243	3.573	30	40	HHEB	
Cc1ccc(S(=O)(=O)/N=C(\Nc2cccc(C)c2)Nc2nc(C)cc(C)n2)cc1	18143961	VQAQVHFDSXLMBZ-UHFFFAOYSA-N	409.515	3.979	30	40	HHEB	
Cc1ccc(/N=C(C(=N\c2ccc(C)cc2)/N2CCOCC2)\N2CCOCC2)cc1	4660246	IYGASNNFQCVNJB-MJPLYFDISA-N	406.530	3.728	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)NC1CCCCC1	4795059	SHYDPHWMDYNOHF-SLDJAQPHSA-N	407.565	3.587	30	40	HHEB	
N#Cc1c(NC(=O)CCN2CCN(c3ccccc3O)CC2)sc2c1CCCCC2	7433830	ZBZGJRTXNFPTHX-UHFFFAOYSA-N	424.570	3.745	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CSc2nnc([C@H]3COc4ccccc4O3)n2C)c1C	8861733	QHUOJZWFQMIESE-HXUWFJFHSA-N	424.526	3.907	30	40	HHEB	
Cc1cc(S(=O)(=O)Nc2cc(C#N)c(Br)cn2)c(Cl)cc1F	95466344	JLPCHGQQHPLMEO-UHFFFAOYSA-N	404.648	3.618	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1	33599352	HCCOFHUPUAGHPU-UHFFFAOYSA-N	423.498	3.903	30	40	HHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccccc2N2CCOCC2)c1	32115415	IDUSZDIUIXVBIL-YBFXNURJSA-N	406.236	3.650	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015302	JGYJAICSAIUILO-LEWJYISDSA-N	424.566	3.610	30	40	HHEB	
CN1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5Cl)nc4c23)C1	20566415	KSDJBXROFMJIRK-GZIVZEMBSA-N	412.906	3.531	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1cccc(OC)c1	4736506	MPFTYKAYPFLOFM-UHFFFAOYSA-N	405.483	3.669	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1	5488678	GHOSGSWDTQEIGL-MRJHHRETSA-N	410.489	3.898	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(F)cc3F)ccc21	9167019	UCRZXCWABNWNTK-UHFFFAOYSA-N	422.453	3.703	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F	9662512	DHDNNWFNPYQLAI-QFIPXVFZSA-N	424.501	3.671	30	40	HHEB	
CCCCc1ccc(CC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	12849713	KYFWYGITRYRQNY-UHFFFAOYSA-N	415.541	3.960	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl	26602369	UGKJVUGUDLMQRB-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O	51366866	WCGZWKXCFBSISZ-SPKHDRPZSA-N	412.471	3.848	30	40	HHEB	
CC(=O)N1CCc2cc(N/N=C3/C(=O)N(c4ccccc4)N=C3c3ccccc3)ccc21	101450512	VDXHDLPMTCUQEO-SOYKGTTHSA-N	423.476	3.815	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	102582417	YKKVDLBNEKUVOR-WOOAAIBNSA-N	410.426	3.825	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2)s1	102622563	MVILPWUMHAMGDR-MNWMYKRDSA-N	415.521	3.948	30	40	HHEB	
CC(C)N1CC=C2[C@H](C1)[C@H](c1ccc(C#N)cc1)C(Br)=C(N)C2(C#N)C#N	8768276	UUBHLAIHZMVPPW-WMZOPIPTSA-N	422.330	3.521	30	40	HHEB	
N#Cc1cccc(C(=O)Nc2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)c1	23271286	KLZIXQHITSHONT-INIZCTEOSA-N	409.511	3.660	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cc([N+](=O)[O-])ccc1Br	100149404	AMPVQSRQIMEIDP-CYVLTUHYSA-N	402.208	3.548	30	40	HHEB	
O=[N+]([O-])c1cc(S(=O)(=O)/N=C2/CCCCCN2)ccc1NCC1CCCCC1	4869263	XAMXWCZPTAQZEX-UHFFFAOYSA-N	408.524	3.838	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccccc3C)n2)c1	223683888	JWSQHDZQLSECNR-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
CN(C)/N=C(\S)Nc1ccc2nc(-c3ccccn3)c(-c3ccccn3)nc2c1	13468910	KTXLCHZJPPJTHK-UHFFFAOYSA-N	401.499	3.928	30	40	HHEB	
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)cc1	6386258	NBEAUJVYPDAWNJ-DJKKODMXSA-N	406.851	3.927	30	40	HHEB	
CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1	5182989	PTGHMRVQXHNRCL-UHFFFAOYSA-N	418.497	3.637	30	40	HHEB	
N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)c2nnc3n2CCCCC3)cc1	3282831	FWGDLEZYJLWNCI-UHFFFAOYSA-N	406.493	3.995	30	40	HHEB	
CSc1nsc(N/N=C/c2cccc(I)c2)c1C#N	4474866	LYIPZEWPAGGRDI-VIZOYTHASA-N	400.270	3.787	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)c(C#N)c1C	4570303	KPXWSAVBPAVHSY-UHFFFAOYSA-N	417.556	3.910	30	40	HHEB	
C#CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(Br)ccc21	100875293	FNMHWBXASXYJPV-VZCXRCSSSA-N	415.312	3.995	30	40	HHEB	
CCNc1ccc(Br)cc(C(=O)/C=C/c2ccc3c(c2)OCO3)c1=O	4667434	WQJHCJRBEYRRKP-XVNBXDOJSA-N	402.244	3.866	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc3c(c1)OCCO3)Nc1nonc1N2	12390505	JMJFPNHVPNITAX-HXPMCKFVSA-N	422.466	3.882	30	40	HHEB	
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)C[C@H](c2ccccc2)C1)[C@@H]3c1ccccc1	13576351	QYVJWBHZUYOTJE-XLIONFOSSA-N	423.476	3.684	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(F)cc(F)c2)cc1	18222422	DIDFJVQPFNEISS-YEJXKQKISA-N	408.408	3.981	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@H]1CS[C@]2(C)CCC(=O)N12	32994472	IBCVVLREJSTTMP-KOJDKOHJSA-N	409.964	3.665	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)c2ccccc21	107956046	QQBSNXPOFOZZLF-XSFVSMFZSA-N	413.502	3.668	30	40	HHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	224905259	QSGFSOSIDCIWMQ-UHFFFAOYSA-N	424.906	3.697	30	40	HHEB	
C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3	1355129	MSQWLAMIUWJTDL-ZDUSSCGKSA-N	403.463	3.905	30	40	HHEB	aggregator
C=CCn1c(SCC(=O)NCCc2ccccc2)nc2c([nH]c3ccccc32)c1=O	5106778	OZZKWZYILMCIAT-UHFFFAOYSA-N	418.522	3.515	30	40	HHEB	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1	6755411	NYOZYNSNMVWCCY-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
C[C@H](Oc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	11342919	FBQCPZZBHRVUQG-AWEZNQCLSA-N	419.403	3.820	30	40	HHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)c1	18159341	JIWGPJBRVVFNPO-NRFANRHFSA-N	408.498	3.615	30	40	HHEB	
N#Cc1ccc(CN2CCCN(Cc3ccc(C(=O)N4CCCC4)cc3)CC2)cc1	21406988	CSWQUGXMWCHVJC-UHFFFAOYSA-N	402.542	3.502	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639215	YUFPNOOTLZAJLM-IIZPDRCKSA-N	421.371	3.641	30	40	HHEB	
C#CCOc1ccc(CCNC(=O)c2cc(-c3ccco3)nc3onc(C)c23)cc1	58015747	PDQUTSFGFDUKMY-UHFFFAOYSA-N	401.422	3.776	30	40	HHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)ccc1OCc1ccccc1	104392084	OUJPOYIXANPVSU-CDULMJALSA-N	416.477	3.805	30	40	HHEB	
Cc1ccc(S(=O)(=O)Nc2ccccc2/C(=N/Nc2ccccc2)C(=O)O)cc1	223813596	CHQLZZIOBGXJFU-ATJXCDBQSA-N	409.467	3.697	30	40	HHEB	
C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccc(O)cc2)[nH]1	408976888	UQKCYFUWCGPJGJ-BGHCKBSUSA-N	421.480	3.707	30	40	HHEB	
CCc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1	4820319	SJFAPDXEQXPIPJ-IJCFDHGGSA-N	411.483	3.537	30	40	HHEB	
Cc1ccc(NC(=O)CO/N=C(\N)c2ccc(OCc3cccnc3)cc2)cc1Cl	58046667	IOKHOJUVSFXKPO-UHFFFAOYSA-N	424.888	3.898	30	40	HHEB	
Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccccc1C#N	3235645	XQUWRSJJNPYSJB-UHFFFAOYSA-N	419.300	3.903	30	40	HHEB	
C[C@]12CCC(=O)N1[C@@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2	12921087	BDTJSXBMMAKPPW-ICWJVTAKSA-N	409.964	3.747	30	40	HHEB	
C=CCOC(=O)c1nnc2c(-c3ccc(Br)cc3)c(CC)nn2c1C	20633790	YJMCJTNZNVCPML-UHFFFAOYSA-N	401.264	3.767	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC	13482328	IPBSQTWWNGINBA-YIILKADPSA-N	422.481	3.935	30	40	HHEB	
CCc1ccc(NC(=O)[C@@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	8844190	YTBCJBKZMQAGIF-CQSZACIVSA-N	404.495	3.990	30	40	HHEB	
C[C@@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1	7243771	DNAHWQMEJNDPBU-MRXNPFEDSA-N	400.486	3.982	30	40	HHEB	
CCOC(=O)c1sc(/N=C(\O)c2cn(CC)c3ccc(OC)cc3c2=O)nc1C	28580163	IHGFNBDFLLACCB-UHFFFAOYSA-N	415.471	3.608	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC)c3OC)S2)cc1[N+](=O)[O-]	408987560	FSLIWTMDRWPKCF-SXGWCWSVSA-N	415.427	3.512	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1Br	35074194	KEDVSHLCGLSDFB-SRZZPIQSSA-N	422.348	3.855	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	137582596	AVIXOVHIYMFHQP-YFZTVDGESA-N	417.527	3.703	30	40	HHEB	
COc1c(F)c(F)c(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)c(F)c1F	17091018	DUHZNPMSIUFMLN-UHFFFAOYSA-N	417.409	3.928	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C3CCCCC3)n2N)c1	6785528	BWFJSYJQHHQDRP-UHFFFAOYSA-N	412.563	3.695	30	40	HHEB	
CC(C)(C)c1cn2nc(N3CCCN(c4ncc(C#N)cc4Cl)CC3)ccc2n1	2087043980	XZROOXOUMDIDRH-UHFFFAOYSA-N	409.925	3.664	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)ccc2C)cc1	1004088	XMGNWHSLGPZNFK-UHFFFAOYSA-N	414.527	3.684	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1	4311297	OWDCYRWBYSFAGL-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
CCCCN1C(=O)C[C@H](C(=O)OCc2ccc(C#N)cc2)[C@@H]1c1ccc(OC)cc1	6082933	SCGQUQFRKGJBAK-GMAHTHKFSA-N	406.482	4.000	30	40	HHEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	6669358	CJGJXBHECTZXMJ-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)n1	8324358	YXJBFLWXPIRSTF-OAHLLOKOSA-N	412.540	3.786	30	40	HHEB	
CN1C(=O)[C@](O)(CC(=O)/C=C/C=C/c2ccccc2)c2cc(Br)ccc21	21343212	GVAIBZQFONLXRM-DVFCLZDLSA-N	412.283	3.842	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCc2nnnn2-c2ccc(Br)cc2)n1	27588823	LNFISQWMWTXVTJ-UHFFFAOYSA-N	401.293	3.601	30	40	HHEB	
CCOc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311887	BXOVTBVFPDKLRK-UHFFFAOYSA-N	407.451	3.965	30	40	HHEB	
Cc1cc(O)c(CN2CCCC[C@H]2C(=O)O)c2c1C(=O)/C(=C/c1ccc(F)cc1)O2	57312348	OHYZKXLFYNKJRD-BEWREHSGSA-N	411.429	3.895	30	40	HHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	102550557	FXWHBDDKBBMUHR-LFVOPCPISA-N	414.527	3.519	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102558552	RGYDFUIXAYPPLJ-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1ccc(F)cc1	408589794	MWEGQDCKFKBMTE-ZCMLJCOHSA-N	403.457	3.620	30	40	HHEB	
CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408600752	FWAKSXLYGCIJDQ-CSUZIONRSA-N	409.538	3.695	30	40	HHEB	
N#Cc1c[nH]c2c(F)c(F)c(F)cc2c1=NCc1nnc2ccc(C(F)(F)F)cn12	552903834	CZNWOZVCCRCUFY-UHFFFAOYSA-N	422.292	3.619	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102797311	QYPATNPUPIMNOH-IDTYTIONSA-N	413.480	3.543	30	40	HHEB	
C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)NCc2ccc(C)cc2)=N1	57401468	SAVGVMKVFIIRRS-UHFFFAOYSA-N	408.527	3.595	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3cccc(OC)c3)c(=O)oc2c1	6670058	CIQJUHUFHDZQFQ-UHFFFAOYSA-N	407.466	3.924	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)ccc2OC)c1	4987485	KFLKJPQLBMDJKL-DNVCBOLYSA-N	407.466	3.717	30	40	HHEB	
COc1ccc(Br)cc1/C=C1\Oc2cc(O[C@@H](C)C(=O)O)ccc2C1=O	9420294	BJKAVYPJGPMFSP-QBHXNYKNSA-N	419.227	3.926	30	40	HHEB	
COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccccc2C#N)cc1	8185156	DLCJYHUODUVRIV-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O	408814595	VUMYLGWNUNQVLJ-LICLKQGHSA-N	412.829	3.580	30	40	HHEB	
CCOC(=O)c1c(Nc2cccc(Cl)c2)oc(/C=N/NC(N)=S)c1Cl	408809759	HYCYYKXUWZVSGR-FBCYGCLPSA-N	401.275	3.674	30	40	HHEB	
COc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408865825	CDSJUASFSAFYRX-XWYWGPMTSA-N	423.468	3.619	30	40	HHEB	
CCn1cc(C(=O)N2CCN(C/C(O)=N/Cc3ccccc3)CC2)c2ccccc21	32904621	DSINAKYVGPBQIK-UHFFFAOYSA-N	404.514	3.576	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634708	MAIGONRQEWZJMC-VTNSMKTPSA-N	421.371	3.641	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)c1ccc2c(c1)OCCO2)OCO3	35311703	SIPUKAVFMUNRCV-UHFFFAOYSA-N	406.419	3.581	30	40	HHEB	
Cc1c(F)cc(C#N)cc1NC(=O)[C@H]1CC(=O)N(c2ccccc2Br)C1	40145548	JTPVMMICHWVKAK-ZDUSSCGKSA-N	416.250	3.760	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)Nc1nc(-c2ccccc2Cl)cs1	40114719	ORYCLAWVILEYIL-UHFFFAOYSA-N	424.873	3.573	30	40	HHEB	
COc1ccc(/C(N)=N/OC(=O)c2nc(-c3ccccc3)n3c2CCCCC3)cc1	98211045	VTSMTFFDULMNKP-UHFFFAOYSA-N	404.470	3.762	30	40	HHEB	
CSc1ncc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)cn1	585293729	LHVCXDCDMCTSSP-SFHVURJKSA-N	423.571	4.392	30	40	HHEB	
N#Cc1ccccc1CSCCNC(=O)NCc1ccc(CN2CCCC2)cc1	58200969	NVYIVIGADBBOFF-UHFFFAOYSA-N	408.571	3.887	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccs2)c(S(=O)(=O)N2CCCCCC2)c1	4184003	HVCPRQXKXYCTNM-QGOAFFKASA-N	408.505	3.667	30	40	HHEB	
CC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	5615729	JAFZMHPHVMQUTH-NNFYUIBOSA-N	403.526	3.717	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015266	CHYJTEJLGUCXPA-QHCPKHFHSA-N	403.526	3.564	30	40	HHEB	
C=CCn1ncc(CN2CCC3(CC2)Nc2cc(Cl)ccc2C2=NCCN23)c1C	12086120	ZLSIIEVGRCEQIW-UHFFFAOYSA-N	410.953	3.511	30	40	HHEB	
C[C@@H]1C[C@@H](C)CN(C(=O)CSc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)C1	215682078	XOJQKZPVXGCGQL-HUUCEWRRSA-N	405.527	3.671	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1	3485274	MJPCGHPMZQXRLJ-CQSZACIVSA-N	408.483	3.979	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(C)C)cc1	5864562	HEGOJILFEHWNDA-INIZCTEOSA-N	410.543	3.758	30	40	HHEB	
CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1	7883248	MENUNSIJJHJVQI-MRXNPFEDSA-N	403.891	3.987	30	40	HHEB	
COc1ccc([C@@H]2CCCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	9385545	ICIULHVHADUMLL-QFIPXVFZSA-N	407.514	3.949	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc(C(F)(F)F)c2)nc1	9642599	MJLUFCZNCXXCKD-YDZHTSKRSA-N	414.453	3.967	30	40	HHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1cccnc1	9969634	LUWTVYVEIWJWIL-JOCHJYFZSA-N	424.460	3.816	30	40	HHEB	
C=CCS(=O)(=O)N1CCC(c2cc3nc(C(C)C)cc(C(F)(F)F)n3n2)CC1	19452438	GSZWFNBCDHCJRB-UHFFFAOYSA-N	416.469	3.567	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C)o1	19938575	BXFFEJNHKXGAEO-LJQANCHMSA-N	400.450	3.647	30	40	HHEB	
Cc1nn(-c2ccccc2)c(CN2c3cccc4cccc(c34)S2(=O)=O)c1C#N	32745091	BGVIXTAQPAVXSI-UHFFFAOYSA-N	400.463	3.915	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H](C)CCC)cc1)S(=O)(=O)c1ccccc1	224472870	YCKQMZIZZBELBK-SFHVURJKSA-N	400.544	3.982	30	40	HHEB	
CCOc1cc(C#N)c(Br)cc1OCC(=O)Nc1ccccc1OC	696106	FAKMIDPWTUTUGA-UHFFFAOYSA-N	405.248	3.746	30	40	HHEB	
COC[C@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C	2352712	HNWBKGYQCXGSMV-ROUUACIJSA-N	412.534	3.933	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	11016329	HSHZLJFXBCQZAV-MWSVELABSA-N	420.893	3.501	30	40	HHEB	
C=CCNC(=S)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1	13756168	BKCWRCDJLYXJSS-UHFFFAOYSA-N	417.582	3.682	30	40	HHEB	
CC1=C(C(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1	5694524	CRAPIWMDTZWTGC-HXUWFJFHSA-N	411.889	3.687	30	40	HHEB	
O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NC[C@@H]1CCCO1	408811947	OTWFAKRUGGNAJQ-ZIHVZMLCSA-N	417.303	3.874	30	40	HHEB	
C#CCOc1cc(Br)c(/C=C2/SC(=O)N(CC)C2=O)cc1OCC	409108991	ZHWYBCDHOCODNS-OQLLNIDSSA-N	410.289	3.916	30	40	HHEB	
COc1ccc(-c2nnc(CSc3nncn3/N=C/c3ccccc3)o2)cc1OC	12371379	ZAEHKLVGSFIVJU-SSDVNMTOSA-N	422.470	3.520	30	40	HHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(Cl)cc2)cc1OC	902918	PASGWSWZMOVNEW-HXUWFJFHSA-N	415.873	3.884	30	40	HHEB	
CC(=O)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1	1275158	QZGIGUHQMPGTNJ-UHFFFAOYSA-N	408.417	3.994	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccc(N(C)C)cc2)sc2cc(C(=O)OCC)ccc21	100874161	BPHUOIRWMUDMMG-FCQUAONHSA-N	409.511	3.873	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)c1nc(-c2ccccc2)cs1	101099518	GHHPNYASHLZWBJ-HDICACEKSA-N	423.538	3.894	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1F	14944749	VQLUNLWKGFGGOT-JZKQVHKSSA-N	413.470	3.681	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)o1	20171867	IDJWEEFWWOUYPY-IBGZPJMESA-N	400.475	3.800	30	40	HHEB	
COc1cccc(-c2noc3nc(C4CC4)cc(C(=O)Nc4c(C#N)cnn4C)c23)c1	36619463	UQJRFLKVMRZHRF-UHFFFAOYSA-N	414.425	3.633	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102859983	JCAVWZDUIZNPEG-XZIUATRESA-N	421.493	3.858	30	40	HHEB	
CCOC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)NC(=S)N1	102930665	CZNFXTUNFWXKQA-INIZCTEOSA-N	400.887	3.559	30	40	HHEB	
CCc1sc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc1C	104308426	PXXVDJFTYSOFNN-UZYVYHOESA-N	405.545	3.684	30	40	HHEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1	408905550	ZDZJHQSTTSHUFS-ZSOIEALJSA-N	422.293	3.749	30	40	HHEB	
CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1ccncc1	408928139	ZXDGEPYFRRPRSW-CYBMUJFWSA-N	415.309	3.851	30	40	HHEB	
CCCCn1cc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1	585293418	HDZMUERVHXXMFX-JOCHJYFZSA-N	416.533	4.129	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCC3	5017259	LONAPACPQCIMMS-UHFFFAOYSA-N	403.573	3.674	30	40	HHEB	
O=C(C[C@@H](c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccn1	5604322	IPTCFOUGLSEZCK-SFHVURJKSA-N	400.390	3.533	30	40	HHEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2cccnc2)c1	5689416	YMVOEVHCJCHLCZ-UHFFFAOYSA-N	402.479	3.614	30	40	HHEB	
CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1	18195719	XHMOFGOOEDQYRQ-FQEVSTJZSA-N	400.482	3.796	30	40	HHEB	
S/C(=N\CCN1CCN2Cc3[nH]c4ccccc4c3C[C@@H]2C1)Nc1ccccc1	22876889	WWISTOOGKVSQGU-GOSISDBHSA-N	405.571	3.608	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)cc1F	26459224	BEMUAAGURMCABU-IBGZPJMESA-N	408.385	3.601	30	40	HHEB	
COc1ccccc1Oc1ccc(NC(=O)N(CCC#N)CCN2CCOCC2)cc1	72309825	VVIJTTVFVAKFMZ-UHFFFAOYSA-N	424.501	3.567	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N/c1ccccc1	103370642	OPLFDEIJNKNHRL-MBOBHEEDSA-N	410.455	3.741	30	40	HHEB	
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)c1cc(C3CC3)on1)CC2	585113181	BPWQCZIPROAWTE-LJQANCHMSA-N	405.498	3.729	30	40	HHEB	
Cc1ccc(S(=O)(=O)/C=C(/I)C(=O)c2ccccc2)cc1	1725582	QAHUTRXHKXGEQI-RVDMUPIBSA-N	412.248	3.928	30	40	HHEB	
O=C(O)CCC(=O)Nc1ccc(/N=C/c2ccc(I)cc2)cc1	2697460	BASGYNMPWJATTK-YBFXNURJSA-N	422.222	3.845	30	40	HHEB	
CC1(C)[C@@H]2CC[C@@]1(CSCCO)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	5500113	SENYNMYVSHHACW-BPQWYDQNSA-N	408.480	3.823	30	40	HHEB	
O=c1c2ccccc2nc2c3ccccc3c(N/N=C/c3ccc([N+](=O)[O-])cc3)nn12	6995511	GWXKMDZRAOXGCH-YDZHTSKRSA-N	410.393	3.750	30	40	HHEB	
Cc1c(C)n(Cc2ccccn2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9419459	SMSOQRJYNGBYLS-RPPGKUMJSA-N	411.469	3.690	30	40	HHEB	
C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	9725913	UNSZQCMBKAMFGK-CYBMUJFWSA-N	424.555	3.984	30	40	HHEB	
COc1ccc(C)cc1/N=C1\SCCCN1C(=O)c1nn(C)c(=O)c2ccccc12	9951927	CSVFOPWZEYJLTA-FCQUAONHSA-N	422.510	3.517	30	40	HHEB	
Cc1cccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1	13569333	PJEBXRGVNXLMSX-IBGZPJMESA-N	420.446	3.963	30	40	HHEB	
Cc1noc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)c1C	18285718	KGILOXAYGSLBRK-MDZDMXLPSA-N	403.485	3.962	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)c(C)n1C1CC1	33045797	ZHNHYZOTBVIRPR-RTMRUCDXSA-N	416.428	3.842	30	40	HHEB	
C=CCOc1c(Br)cc(C(=S)N2CCOCC2)cc1Br	59515285	ZJYPSZGZTYMYAY-UHFFFAOYSA-N	421.154	3.784	30	40	HHEB	
CC[C@@H](C)NC(=O)[C@@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	106171013	HNDPMLFETDRIHF-QWFCFKBJSA-N	410.562	3.626	30	40	HHEB	
COC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1	218225330	AKNYKZKIJMYCMC-FHWLQOOXSA-N	420.328	3.854	30	40	HHEB	
CCc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1	4848963	RBQQELVDZIRFGC-UHFFFAOYSA-N	402.479	3.746	30	40	HHEB	
N#C[C@@H](C(=O)Nc1cccc(-c2nnnn2C2CC2)c1)c1nc2ccccc2s1	69814597	JMZGLZDTOFPSLS-HNNXBMFYSA-N	401.455	3.531	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1OC	102864466	PYMCAVNGTJBYPH-SELCWUDQSA-N	422.462	3.787	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c1	102888466	NSEATBPMBORHPD-NHFXJNLRSA-N	404.397	3.856	30	40	HHEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc(C)c(OC)c2)nc1C	24969971	FVAZEWKTNIPXBX-UHFFFAOYSA-N	401.517	3.754	30	40	HHEB	
CCCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	38141545	HQTLCVCYBDIKNX-IBGZPJMESA-N	423.561	3.892	30	40	HHEB	
CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2cccc(C)c2)c(OC)c1	4207683	SHKMJHXOPSAAOT-WSDLNYQXSA-N	407.923	3.543	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@H]1c1ccco1	5347499	OOQAIIKLGGKQJE-IBGZPJMESA-N	402.410	3.684	30	40	HHEB	
Cc1ccc(Nc2ccc(S(=O)(=O)/N=C3/CCCCCN3)cc2[N+](=O)[O-])cc1	4871508	JJLGSITWILKCDD-UHFFFAOYSA-N	402.476	3.898	30	40	HHEB	
Cc1ccc(-c2csc3ncn(/N=C/c4ccc(OCC(=O)O)cc4)c(=O)c23)cc1	9144682	IMWPHKALSSYIKN-YSURURNPSA-N	419.462	3.779	30	40	HHEB	
N#Cc1ccccc1CSCCNC(=O)[C@@H]1CCCN(C(=O)Nc2ccccc2)C1	7239862	WUDGJATXXHQVEJ-LJQANCHMSA-N	422.554	3.852	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1C	9491572	XGOUXKWXSUQETI-UHFFFAOYSA-N	421.478	3.928	30	40	HHEB	
COc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3c(C)nn(C)c3F)n2)cc1	252500279	SQWXVOSQOCZZIB-NUGSKGIGSA-N	408.359	3.798	30	40	HHEB	
CCCCCCCc1ccc(C(=O)N[C@H](C(=O)NCC(=O)OCC)C(C)C)cc1	1505840594	DUCODQZEURDGRP-NRFANRHFSA-N	404.551	3.633	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)c1	5408618	BCOGJKIJSSZROU-OAQYLSRUSA-N	415.449	3.654	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C(=O)NC1=S	17093364	PDMDDYALFKXIAW-ZMTLZGASSA-N	422.934	3.729	30	40	HHEB	
COc1cc(C(=O)/C=C/c2ccc(OC)c(OC(F)F)c2)ccc1OCC(=O)O	8322871	IUGKFQBBDSWOMG-ZZXKWVIFSA-N	408.353	3.665	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccs2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	100532113	BXJMQFKWNMDIEH-HVESIFNPSA-N	410.407	3.871	30	40	HHEB	
N/C(CC(=O)Nc1ccccc1)=N\OC(=O)c1cccc(OCc2ccccc2)c1	40157184	QNRKAZOSIWOKOZ-UHFFFAOYSA-N	403.438	3.723	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	101037926	ATZDCMHHZHHVHZ-IVMMDQJWSA-N	412.298	3.829	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc(C(C)C)cc2)N2NN=NC2=N1	1417463	UTLJWBCQCOOPFM-LJQANCHMSA-N	403.442	3.718	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	100201626	JKQPECWDYAOZKA-FXKJVEMGSA-N	417.421	3.550	30	40	HHEB	
COc1ccc(N/C(S)=N\c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	8687934	KORBBBCIBHEEED-UHFFFAOYSA-N	405.545	3.899	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c([nH]n(-c3ccccc3)c1=O)N2	18195860	ZQBCYWPEUZOWSD-GOSISDBHSA-N	402.410	3.638	30	40	HHEB	
O=C1/C(=N/Nc2ccc(O)cc2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	18105415	IZOMUFOHTMFGDL-BSYVCWPDSA-N	401.382	3.519	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(N(C)C)cc1	6732457	RLYVWNOPEPJNQX-OAQYLSRUSA-N	420.465	3.724	30	40	HHEB	
CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1OCC	409064103	GEUXDCXNSZGXTP-VXLYETTFSA-N	409.240	3.996	30	40	HHEB	
C=CCOC1CCN(C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1	95452704	SQVGWHXRDIJRAB-QHCPKHFHSA-N	414.571	3.682	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC	409209778	HZAUXDLWLPRDIM-HNEYUBDGSA-N	405.472	3.638	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccccc2)o1	14152629	DPJHDULUPJCIPI-UHFFFAOYSA-N	400.847	3.904	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)cc(C)c2)cc1	17091439	UJTBLCYPRGKOTB-YLJYHZDGSA-N	418.493	3.787	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1C(=O)O)c1c(O)n[nH]c1N2	102048140	OPNUWWFFIQLRIV-QFYYESIMSA-N	407.451	3.833	30	40	HHEB	
CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100973267	BTLZWDGKCFZHTG-SXXBIRCQSA-N	400.934	3.783	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(F)c21	100877814	WCJYNJDHYDABDK-XDOYNYLZSA-N	402.447	3.795	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C(F)(F)F)n3C)c2C#N)C1	3393051	VKTJUOSESSTLNM-QMMMGPOBSA-N	415.466	3.623	30	40	HHEB	
C=CCn1c(SC[C@H](O)CN(CC)CC)nc2sc3c(c2c1=O)CCCCC3	11021355	JDOQAWFAVYDIML-OAHLLOKOSA-N	421.632	3.708	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(OC)cc4)cs3)cc2C1=O	12805931	IQKOTABKSQDODT-UHFFFAOYSA-N	419.462	3.853	30	40	HHEB	
CN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1	408929446	JPJCJFLDTDDZOP-RDHMHZQQSA-N	422.554	3.823	30	40	HHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccccn3)c(C)c2cc1Cl	6719189	VBXQJJCLWXCTEF-UHFFFAOYSA-N	412.873	3.964	30	40	HHEB	
N#Cc1ccccc1OCC(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2	7758187	MTXDBMRHOGHSRS-UHFFFAOYSA-N	415.405	3.557	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1cccc(F)c1	409147524	MLGGRDVQKZLPES-FQEVSTJZSA-N	423.440	3.869	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(N(C)C)cc3)C2)[C@H]1c1ccco1	20375132	LETWJWVCPVBTPB-HJPURHCSSA-N	406.482	3.880	30	40	HHEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)CCC(C)(C)O2	223662297	VGBFCRGABXKJLA-UHFFFAOYSA-N	400.500	3.507	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	257216872	CWLKIBWUJHGMOD-WMZHIEFXSA-N	417.553	3.858	30	40	HHEB	
CCOC(=O)c1cc(C#N)c(SCC(=O)c2ccc(Cl)cc2Cl)[nH]c1=O	16687745	YZYAWVUVLXKAHZ-UHFFFAOYSA-N	411.266	3.705	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	19938706	ZZOZIGKXAXUKRB-JOCHJYFZSA-N	421.541	3.673	30	40	HHEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)ccc2c1=O	2652471	ZHNGJKXJSBMEAE-UHFFFAOYSA-N	411.870	3.582	30	40	HHEB	
CCO/C(O)=N/c1nnc(SCC(=O)Nc2cccc(Br)c2)s1	32891699	QZQLAZAARJTTLL-UHFFFAOYSA-N	417.310	3.613	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccccc2F)s1	102585824	XZDGKOBCFBYTTI-REQDGWNSSA-N	417.443	3.618	30	40	HHEB	
Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3cccs3)cc2)c1C	100608120	KGILOXAYGSLBRK-KTKRTIGZSA-N	403.485	3.962	30	40	HHEB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N1CCN(c3nnc(C(F)(F)F)s3)CC1)C2	100773360	LTSVAMRKSHMWCL-PXAZEXFGSA-N	400.470	3.588	30	40	HHEB	
CCOc1ccc(S(=O)(=O)N(C)c2ccc(Oc3ccc(C#N)cn3)cc2)cc1	12753880	UUAFPUQKCJYIMB-UHFFFAOYSA-N	409.467	3.969	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	4312176	NEEBPSMKJOHBIB-IEBWSBKVSA-N	413.857	3.803	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)SC1=S	16158154	NDXTXBPTMUUNEI-LGMDPLHJSA-N	417.533	3.842	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409248926	LVLPTFVOXPWVRN-FOWTUZBSSA-N	409.891	3.824	30	40	HHEB	
Cc1ccccc1N(CC(=O)Nc1sc2c(c1C#N)CCCCC2)S(C)(=O)=O	32674706	JPZDKMBEFAOJRC-UHFFFAOYSA-N	417.556	3.602	30	40	HHEB	
Cc1ccc(-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	169331221	OQQJZGLUIDSANQ-RAFODSGGSA-N	405.410	3.694	30	40	HHEB	
C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2c(ccc(O)c2CN2CCOCC2)C1=O	20612297	HCSDQQCLUORIMG-VUZLNAKASA-N	405.450	3.548	30	40	HHEB	biogenic
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2)cc1	9319822	HQDIJHVTILIPTN-ZHRRBRCNSA-N	402.454	3.711	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccc(C(=O)O)cc2)n2ncc(C#N)c2N1	9531076	ZGRBWAQSBPJPML-HXUWFJFHSA-N	413.437	3.689	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc(Cl)c2)o1	702758	PATGTGZENOSISQ-MAUKXSAKSA-N	401.846	3.999	30	40	HHEB	
CCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	1108113	HFSOIBRZUCDSQW-PGAZUGQPSA-N	423.468	3.835	30	40	HHEB	biogenic
COc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(C)c2C)c(OC)c1	4181940	QYBRJTSISQCIES-SSDVNMTOSA-N	419.445	3.836	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1	6624097	SJTYESJQWOBIDO-UHFFFAOYSA-N	420.465	3.727	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)Nc2cc(NC(C)=O)ccc2OC)nc2ccccc21	7098378	VHLLJPIBHFHJPH-UHFFFAOYSA-N	410.499	3.920	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC(C(=O)Nc2ccccc2)CC1	10446308	QVYDTGWFWZBGQF-UHFFFAOYSA-N	402.454	3.741	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1)c1cc(Cl)cc(Cl)c1	12819199	APNWEPBPNFQBGX-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1	19138652	JODKTIAQQPYTOH-LAUBAEHRSA-N	407.466	3.761	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCCC)c(OCC)c1	28290314	KYMPJNQDEQJVBM-LJQANCHMSA-N	404.532	3.786	30	40	HHEB	
C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc3c(c2)OCO3)c1=O	28536880	CLFYNWMVYLNIPT-UHFFFAOYSA-N	412.446	3.728	30	40	HHEB	
N#Cc1ccc(C(=O)N2CCN(c3c(F)c(F)c(Cl)c(F)c3F)CC2)c(F)c1	57317315	XILDQASRDGINRL-UHFFFAOYSA-N	415.749	3.870	30	40	HHEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	96203291	MWYPHMPIOXTFQF-GHOSXJJBSA-N	409.467	3.606	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC(C)C)cc2)cc1	102374138	SDRHMAAPPPWJSP-MOBKVPTQSA-N	422.525	3.766	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1cccnc1	102889967	REROTBFMDJDDJW-MRJHHRETSA-N	424.497	3.575	30	40	HHEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1cccc(C(=O)O)c1	3220533	OMIMCTKBQJVVDO-UHFFFAOYSA-N	411.870	3.878	30	40	HHEB	
COc1ccccc1-c1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@@H]3c1ccco1	5345528	XYUNLULFIQFGRF-SFHVURJKSA-N	402.410	3.780	30	40	HHEB	
CCc1noc(CC)c1C/C(O)=N/S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1	79072778	IZBQCUZNYHHLFO-UHFFFAOYSA-N	415.393	3.578	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@@H](OCc2ccccc2)C1(C)C	95467946	DNSODRVMZGBCIF-RTWAWAEBSA-N	408.498	3.723	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Cl)c1O	408909346	GNAGQNWGHZDIKQ-ZWSORDCHSA-N	401.604	3.566	30	40	HHEB	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1	70462177	SHMMRLMOGCBRPQ-CYBMUJFWSA-N	419.312	3.563	30	40	HHEB	
CSc1nc(N2CCN(Cc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95476406	UREJRLHDDFCMCN-UHFFFAOYSA-N	408.571	3.849	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(CC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242728123	YUCMAZXRPOYQLN-SFHLNBCPSA-N	417.914	3.915	30	40	HHEB	
CC(C)(C)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCCC(=O)O)cc2)cc1	13362059	ONRHIVYMAVKXBZ-AWNIVKPZSA-N	415.511	3.633	30	40	HHEB	
Cc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3[N+](=O)[O-])C(=O)N2C)cc1C	8306696	FZMOWDOSEHIZKU-UAFUQJIBSA-N	412.471	3.802	30	40	HHEB	
C=CCc1cccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)c1O	19016138	SFPHRWCFGCUWQB-UHFFFAOYSA-N	417.435	3.957	30	40	HHEB	
CC(=O)NC(=O)c1cc2cc(Br)ccc2o/c1=N\c1ccc(C#N)cc1	16890401	ZHMWJYRKBKJKHY-NMWGTECJSA-N	410.227	3.576	30	40	HHEB	
CCOc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	57999379	NOBKCJMWWDRNIK-OLRQPGBRSA-N	401.463	3.815	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cccc([N+](=O)[O-])c3C)nnc12	40122841	QJRGRTOUHGZOAW-UHFFFAOYSA-N	407.455	3.739	30	40	HHEB	
CO/N=C(/CS(=O)(=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	1382735	HJDOQQSRHOKFTE-HKWRFOASSA-N	416.282	3.604	30	40	HHEB	
COc1cc(/C=N\n2c(S)nnc2-c2ccccc2)cc(Br)c1O	1473749	OQIQXIQSCZVSOJ-NVMNQCDNSA-N	405.277	3.593	30	40	HHEB	
N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)cc1	3243039	QOKUUGWHPPXVAM-UHFFFAOYSA-N	412.474	3.988	30	40	HHEB	
C[C@@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	5033578	CEMQKUYQMCDIMJ-GFCCVEGCSA-N	410.528	3.594	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1	10253060	IWUNBFPCLOCOTN-UHFFFAOYSA-N	411.508	3.657	30	40	HHEB	
O=C1/C(=C\c2cccnc2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21	13731360	PCAUHLINFHTSSH-LTGZKZEYSA-N	404.491	3.943	30	40	HHEB	
CCC1=Nc2ccccc2N/C(=N\C(=O)CN2CCN(C)CC2)[C@@H]1c1ccccc1	20018800	RRPDXQKKCRKRJE-HSZRJFAPSA-N	403.530	3.551	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O	20482748	XSYBSWMXJXFUSN-INIZCTEOSA-N	402.516	3.528	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\C=C\c2ccccc2OC)C3=O)CC1	22930716	ALUXUFNOYQUZDH-JMESJSMXSA-N	420.509	3.711	30	40	HHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(Br)s1	24050199	ZMJMNTKOIFUTSD-UHFFFAOYSA-N	409.353	3.829	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)s1	33673847	RPSITZNPYDKXTA-DQNAHFDYSA-N	417.527	3.623	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H](CC(=O)O)S/C2=N\N=C\c2ccc(Cl)cc2)cc1	59475391	SONYPELTJOWKRK-ZLTHYCCCSA-N	401.875	3.962	30	40	HHEB	
CC(C)CN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N/c1ccccc1	100298464	FKBARAGHBWGPGL-DBPHPPTCSA-N	409.511	3.811	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(Cl)cc2)s1	102805296	WUVGHHPGLUVUII-MRPLLJTBSA-N	401.831	3.719	30	40	HHEB	
C=CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	224882909	KSTNYEAZGUFPCO-UHFFFAOYSA-N	421.316	3.905	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1	408617150	HXUKGAJXOOITQR-AWEZNQCLSA-N	408.907	3.698	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1	408630174	OSLZCHJBHWDCRL-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	408981381	BAQWYFYSUXTASB-VAHWYXDJSA-N	415.453	3.757	30	40	HHEB	
COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)c1O	1790147	WZLBWJXCFPASDJ-CNHKJKLMSA-N	415.258	3.936	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@H]1c1ccc(OCC)cc1	2172161	DIPYKYCJHOHRCQ-AEFFLSMTSA-N	400.500	3.853	30	40	HHEB	
C=CCOC(=O)c1c(N)n(-c2ccc(C(=O)OCC)cc2)c2nc3ccccc3nc12	2318193	MSNBHNYRBXMADR-UHFFFAOYSA-N	416.437	3.675	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(Br)c1	3630905	TWMAGIJXGXMLPB-CYBMUJFWSA-N	418.316	3.819	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nccs1	6478998	BMWCMYNHYQLFNR-UHFFFAOYSA-N	401.517	3.539	30	40	HHEB	
COCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C1\CCc2ccccc21	6490499	GCZATHNGQQVNMZ-QLYMHZLUSA-N	423.538	3.980	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)o1	6813307	NPKRVQQDCBBTMC-NHFXJNLRSA-N	408.454	3.708	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccc4c(c3)OC3(CCCC3)O4)cc2C1=O	11917708	LNZQNGFPNMSRHB-UHFFFAOYSA-N	404.422	3.762	30	40	HHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1	16734735	YTMUEDRHVNYOJV-YIFZBPKDSA-N	419.477	3.767	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC	20195843	VQRKUDAAPYXVNB-ZVHZXABRSA-N	402.878	3.892	30	40	HHEB	
Cc1ccc(C)c(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292183	VKCZAACMEGGQLK-UHFFFAOYSA-N	419.510	3.851	30	40	HHEB	
O=S(=O)(/N=C(\O)[C@@H]1CCCC[C@H]1C(F)(F)F)c1ccc2c(c1)OCCCO2	48536336	XQNYJPFOBKZIFG-CHWSQXEVSA-N	407.410	3.862	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	102723795	KJXVAKWHONWXQG-IBOXJLQUSA-N	411.395	3.579	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1	102934633	RNGUDDNYBYBHKN-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OCC)c1OCC	104052698	UCHJDUMRUYSJDM-ZHZULCJRSA-N	406.507	3.983	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(OC)c(F)c1	225115174	SZOUCOLTQFBPLY-UHFFFAOYSA-N	413.854	3.656	30	40	HHEB	
N#Cc1c(/C=C\c2ccc(Br)cc2)c(C(=O)O)nn(-c2ccccc2)c1=O	409207167	PYNQMLMURQCHHM-FLIBITNWSA-N	422.238	3.735	30	40	HHEB	
CC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C	409385934	OQUBFEULMJYJBS-UHFFFAOYSA-N	412.496	3.835	30	40	HHEB	
Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1ccc(F)cc1	2623935	SYRPUZUNKZJBAB-UHFFFAOYSA-N	413.453	3.799	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4OC)nn32)cc1	4279846	MEIMNEAZCCWJKA-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2ncnc3ccccc23)n(C[C@@H]2CCCO2)c1C	8324527	DCODQJJVXTYMOR-INIZCTEOSA-N	421.526	3.830	30	40	HHEB	
Cn1cccc1/C=C1\C(=O)c2ccccc2S(=O)(=O)N1CCCc1ccccc1	9486189	AFWKPHSMTPVAKI-HEHNFIMWSA-N	406.507	3.886	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@H]21	13510144	WHNVCGGPGNULAM-BDTNDASRSA-N	410.433	3.975	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1	20059030	XATFPUGWZQIHDC-XMHCIUCPSA-N	403.482	3.948	30	40	HHEB	
COc1ccc(C(=O)/C=C/c2cn(CN3CCOCC3)c3ccccc23)cc1OC	20517498	RVOCPZKJAPKNGE-VQHVLOKHSA-N	406.482	3.844	30	40	HHEB	
COc1ccc(C(=O)NCCCNc2nc3cc(C)ccc3cc2C#N)cc1OC	35312821	RQMWRCKJPGNGAK-UHFFFAOYSA-N	404.470	3.664	30	40	HHEB	
CC(=O)c1ccc(NC(=O)CN2CCC(COCc3ccc(C#N)cc3)CC2)cc1	77191664	NBXPIJZDCNQCGN-UHFFFAOYSA-N	405.498	3.628	30	40	HHEB	
N#Cc1c(NC(=O)Cn2ccnc2[C@@H](O)c2ccccc2)sc2c1CCCCC2	95941609	RKSNLVRPDSWHBK-FQEVSTJZSA-N	406.511	3.806	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1	102930497	ZOHCMDDPDWAAIO-MRJHHRETSA-N	419.456	3.843	30	40	HHEB	
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(Cc2ccc(C#N)cc2F)CC1	1889038443	ZLSJGYDLVFVTRN-UHFFFAOYSA-N	408.452	3.767	30	40	HHEB	
COc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCCO4)c(C#N)cc2c1	1354596	OFHMQPUFRYVLJP-UHFFFAOYSA-N	407.451	3.617	30	40	HHEB	
C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nnc1-c1cccc(C)c1	3381569	WSZHBGGJILTLOD-UHFFFAOYSA-N	404.495	3.828	30	40	HHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1	102705320	DGWFPNGYWHSETL-HOGKFDNTSA-N	422.525	3.847	30	40	HHEB	
Cc1cc(=O)oc2cc(OCC(=O)N(CCC#N)Cc3ccco3)c(Cl)cc12	23104777	HOAPBJROCGDZNR-UHFFFAOYSA-N	400.818	3.669	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(O)c3)C(=O)N2C)cc1	1012402	YBUIEBHPTQXKDB-NOQVSKCTSA-N	412.467	3.811	30	40	HHEB	
CCN(CC)C(=O)[C@@H]1CCCN(CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)C1	100187291	CKDQWADAOFNASG-YXKKDJNZSA-N	418.541	3.692	30	40	HHEB	
Cc1nnc(Sc2nnc([C@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(C#N)c1C	12540291	YQEBHIJKZZBCJR-ZDUSSCGKSA-N	413.938	3.973	30	40	HHEB	
CCOc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(Br)cc1	1789202	GGPGIAUVGFYYRW-LSHDLFTRSA-N	401.264	3.901	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1C#N	10711634	DHLBIMXIHLKXHT-CYBMUJFWSA-N	407.495	3.687	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1	8779548	GITCNCIEHAUMFG-LJQANCHMSA-N	419.412	3.797	30	40	HHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc4c(c3)OCO4)N2C1=S	4023321	OKLQMOXZQSSISL-LAUBAEHRSA-N	417.490	3.526	30	40	HHEB	biogenic
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1	9175220	CPFJZCSMPZALDP-NRFANRHFSA-N	409.482	3.927	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c3c(cccc13)CC2	14703016	NHZXEIFTZYLNHU-UHFFFAOYSA-N	406.463	3.987	30	40	HHEB	
C[C@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccc(Br)cc1	7268011	VBHGUAXJUZALBU-CQSZACIVSA-N	402.292	3.659	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1	7790230	TWXBZHQARRKBBI-OAQYLSRUSA-N	408.531	3.908	30	40	HHEB	
N#CC1(NC(=O)COC(=O)c2cn(Cc3ccccc3)c3ccccc23)CCCC1	16403123	MKLKJGLANPKHSE-UHFFFAOYSA-N	401.466	3.799	30	40	HHEB	
CCOc1cc([C@@H]2NC(=NC#N)NC(C)=C2C(C)=O)ccc1OCc1ccccc1	408730504	GYUDVGMZBXCWGB-QFIPXVFZSA-N	404.470	3.598	30	40	HHEB	
C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O	408962677	JDVPTNADRHHYBX-HLPMDPMVSA-N	401.225	3.608	30	40	HHEB	
C#CCOc1cccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c1	409276630	ULLMFBVYUQVLOV-UHFFFAOYSA-N	410.271	3.616	30	40	HHEB	
C#CCN(Cc1ccco1)C(=O)NCC1(c2cc(Cl)ccc2OC)CCOCC1	63403769	LXWIAGLWOINCHE-UHFFFAOYSA-N	416.905	3.835	30	40	HHEB	
CC(C)[C@@H](NC(=O)c1ccccc1F)C(=O)NCCSCc1ccccc1C#N	13002803	SXVCCZLTLPDTQS-HXUWFJFHSA-N	413.518	3.501	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3sc(C)c(C)c3C#N)CC2)cc1	7599962	NODWHTDXRYDYFF-UHFFFAOYSA-N	417.556	3.584	30	40	HHEB	
COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccccc23)CC1	38654314	OXPNDLMYFADNLF-UHFFFAOYSA-N	400.482	3.648	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	5976470	BVOOUEWQWSAGKB-FIXDAVPBSA-N	404.466	3.946	30	40	HHEB	
C=CCc1ccc(OCC(=O)N[C@@H](CC(=O)O)c2ccc(Cl)cc2)c(OC)c1	3407967	BMGAVDIACUBBIR-KRWDZBQOSA-N	403.862	3.788	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)C(C)C	4865414	BPAFEOSBNSKIJY-CPNJWEJPSA-N	406.464	3.848	30	40	HHEB	
C=CCSc1nnc(NC(=O)CSc2nc3cc(OCC)ccc3[nH]2)s1	4912723	COGAHEKITLYKIY-UHFFFAOYSA-N	407.546	3.822	30	40	HHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6781939	UKPBGRTUXLCSSS-LFVOPCPISA-N	414.527	3.519	30	40	HHEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCn3cccc3[C@H]2C)cc1	12642492	XJMQCPDWRNADPE-GOSISDBHSA-N	417.513	3.791	30	40	HHEB	
COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	18324105	VRJWATSYIFCBDG-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)cc1	20149965	ZLIZLBWTHRPRSU-SFHVURJKSA-N	413.543	3.598	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)[C@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	100129448	AHYNYFLNIHYHCC-HOCLYGCPSA-N	424.884	3.824	30	40	HHEB	
COc1ccc(Cl)cc1-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	100302062	FCKNAXNOFQGRPP-KRBPQOQKSA-N	422.868	3.996	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cc([N+](=O)[O-])ccc21	100875438	LSLJMJHWVLUNOT-ICFOKQHNSA-N	422.285	3.809	30	40	HHEB	
Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301810	XTQLHTOZELFIFF-QZDOXPCSSA-N	420.600	3.562	30	40	HHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@H]2C1=O	253529938	YJULUHDKCLEFCY-LDVJMBRRSA-N	412.489	3.639	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	408819899	YYBKPUMYYUJXLN-RCCKNPSSSA-N	410.429	3.827	30	40	HHEB	
COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OC	409149154	YEWLVQDPMAZLNY-YBEGLDIGSA-N	402.859	3.758	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1	409285032	WEYZQZBNMKYMDT-UHFFFAOYSA-N	415.291	3.797	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2)cc1	9319825	HQDIJHVTILIPTN-KSFYIVLOSA-N	402.454	3.711	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	2069368	OLIIHJLDOYCMTD-OAQYLSRUSA-N	409.482	3.945	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc2c(c1)OCO2	8882738	QGAMAORZKPYZKI-UHFFFAOYSA-N	404.451	3.706	30	40	HHEB	
COc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)cc(OC)cc2OC)c1	6007336	PKSUSHSHPNQKQF-RGVLZGJSSA-N	400.460	3.524	30	40	HHEB	
CCOC(=O)[C@@H]1CCCN(C/C(O)=N/c2nc(-c3ccc(F)c(F)c3)cs2)C1	19357071	SYCIRNVYSFEJRL-CYBMUJFWSA-N	409.458	3.951	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)c1	408677031	AALPCGYXWLKXLU-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409315029	MFUFGJRYTZHEMK-UHFFFAOYSA-N	416.275	3.795	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1Cl	20028905	PYVYLBXBQYPKKM-LIXBPZJASA-N	417.889	3.516	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102929764	OUTJLZZGODSGGG-UYTDBDHRSA-N	407.407	3.678	30	40	HHEB	
N#Cc1ccnc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3CC4)CC2)c1	12748608	CVCZXQVSZURJDF-UHFFFAOYSA-N	400.507	3.743	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)NCc3ccccc3)c2)SC1=S	408574963	NGKQQDAIFACDJE-UYRXBGFRSA-N	424.547	3.769	30	40	HHEB	
Cc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1C	5209446	ZUVOIKHHNQGGKO-UHFFFAOYSA-N	409.490	3.969	30	40	HHEB	
COc1cc(/C=N\N2CCN(Cc3ccccc3Cl)CC2)cc(OC)c1OC	30708125	BMRQWPOSVXJERL-UCQKPKSFSA-N	403.910	3.518	30	40	HHEB	
O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc2c(c1)OCO2	408752917	LXCXWJOSYPJHHQ-GIDUJCDVSA-N	403.803	3.869	30	40	HHEB	
N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1	225872153	QELHRFFVOURYHG-UHFFFAOYSA-N	405.933	3.966	30	40	HHEB	
N#CCCCN1C(=O)[C@@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	17083374	NUZIGTCVQUNHKE-HXUWFJFHSA-N	413.271	3.560	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015324	PVHPDDSNGKAVDL-QHCPKHFHSA-N	403.526	3.564	30	40	HHEB	
CSc1nc2n(n1)[C@H](c1ccc(O)cc1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2	9449667	ZKCQLHKENOVCJO-ZUOKHONESA-N	420.494	3.827	30	40	HHEB	
COc1ccc2c(C)cc(N/N=C(/C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1	5392949	OGXUDJYVYJGVJK-XYGWBWBKSA-N	401.470	3.877	30	40	HHEB	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC#Cc3ccccc3)cc2)cc1C	12584203	GZAGOQNLKONPGV-UHFFFAOYSA-N	418.518	3.886	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C1=O	17090216	SELYMCAUSVIPHV-SDOIARLZSA-N	415.287	3.545	30	40	HHEB	
C=CCn1ncc(CN2CCC([C@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C	19554433	QZDVQMLDADNLNK-QHCPKHFHSA-N	407.562	3.642	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(N3CCCN(S(=O)(=O)c4ccccc4)CC3)nc2c1	20151349	LYMBOQGRWMFXOV-UHFFFAOYSA-N	420.538	3.624	30	40	HHEB	
CCc1nnc(/N=C(\O)c2sc3nc4c(cc3c2N)CN(C(C)C)CC4)s1	51145001	DGPLVCAJQBRFHQ-UHFFFAOYSA-N	402.549	3.695	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccs2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	100532118	BXJMQFKWNMDIEH-GROYHEBESA-N	410.407	3.871	30	40	HHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)c1	103834780	WQOPMWUNGVDICX-NKWDDMGQSA-N	413.499	3.602	30	40	HHEB	
CN1CC[C@H]2[C@@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	107528310	MMUNRRABQWCFRQ-LPHOPBHVSA-N	400.592	3.633	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c1O[C@@H](C)C(=O)O	409252347	XIOKOOHQBXIPQY-OKHBPPCESA-N	416.430	3.578	30	40	HHEB	
N#Cc1ccc(Nc2nccc([C@@H]3CCCN3CCOCc3ccccc3)n2)cn1	585294690	UBELLCIALNDDQS-QFIPXVFZSA-N	400.486	3.841	30	40	HHEB	
Cc1ccc(C(=O)N2C[C@@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1	101703362	HJQTXUBTDCYCDX-MSVBSMQLSA-N	417.556	3.511	30	40	HHEB	
C[C@H]1CCC[C@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1	59523042	CVWJTCCOLJXJHS-KDZUGXMRSA-N	416.503	3.992	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102800999	LXBVDRLZGSCKHK-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1OC	102856673	XAKAMHOAGDAIMZ-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)C(=O)O1	22344486	JBGJDJZKSQNMJN-ODINRWKCSA-N	422.277	3.787	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC	981203	DPQLIJBLLLEKMZ-MFVBVHDHSA-N	419.499	3.810	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)O)cc2)cc1	59165341	GUOWIHPCMNIYLZ-OEAKJJBVSA-N	424.478	3.585	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccc(OC)c(OC)c3)N(C)C)o2)cc1	27991327	YUYJQRBVQVZKGX-LJQANCHMSA-N	422.485	3.954	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	2255365	YIIFAOPKIOZGQS-VULFUBBASA-N	416.485	3.587	30	40	HHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3cccnc3)c2ncn1-c1ccccc1	2426252	BRGDBVKVBLHFIH-MZJWZYIUSA-N	417.432	3.561	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1	2507065	JEPWUTQDTSMBLU-NSHDSACASA-N	411.512	3.920	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	5051325	BWDSEVSMJZAYED-QGZVFWFLSA-N	409.354	3.576	30	40	HHEB	
Cc1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(CC#N)cc1	20063084	RZRZXIIRVSNFRS-UHFFFAOYSA-N	417.490	3.876	30	40	HHEB	
CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1	409131412	VRRXKWFAJGIATJ-UHFFFAOYSA-N	417.421	3.798	30	40	HHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1	16734738	YTMUEDRHVNYOJV-VQPPSCEASA-N	419.477	3.767	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1	8743707	KXOZAMDAQLQRIB-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
COc1ccccc1NC(=O)c1cn(CCC#N)nc1-c1ccc(OC)c(OC)c1	4516888	XLIHOZPTLSOPNE-UHFFFAOYSA-N	406.442	3.742	30	40	HHEB	
C=CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21	4937647	QRAGOTBWJRVYFO-OAQYLSRUSA-N	417.469	3.779	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(-c2cn3ccsc3n2)cc1	8278091	QPJRMOWDRSVUAS-UHFFFAOYSA-N	417.494	3.811	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccs2)n(C[C@H]2CCCO2)c1C	12693197	KVXPNVMTKBSVNW-IEBWSBKVSA-N	412.559	3.993	30	40	HHEB	
CCc1nnc(S)n1/N=C/c1ccc(COc2ccc(Br)cc2)o1	36611445	KMZIUQVEMBDCMH-GIJQJNRQSA-N	407.293	3.946	30	40	HHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)Cn3ccc4cc(OC)ccc43)n2)cc1	95477778	WKSLAJLTCGCWHP-UHFFFAOYSA-N	405.458	3.850	30	40	HHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@@H](C#N)[C@H](c2ccc(Cl)cc2)N3)cc1	102330958	FSKXIBGIJJMARP-RDJZCZTQSA-N	421.844	3.665	30	40	HHEB	
O=C(O)c1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)cc1	223743867	QWKHFPRFUXAJSH-JLPGSUDCSA-N	421.400	3.682	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OCC)cc1	224606303	OSSXDEWJWSFUAV-UHFFFAOYSA-N	403.500	3.952	30	40	HHEB	
CC1(C(=O)NCc2ccn3ccnc3c2)CCN(c2ccc(Cl)cc2C#N)CC1	574346385	JENIPDMDROLANO-UHFFFAOYSA-N	407.905	3.782	30	40	HHEB	
COc1ccc(C2=NO[C@H](CNC3CCN(c4ccc(C#N)cc4)CC3)C2)cc1C	1660622116	JEFMHYFIITYSHW-QFIPXVFZSA-N	404.514	3.627	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc(C)cc2c1=O	784837	BZALODDCNMCOPM-UHFFFAOYSA-N	401.513	3.692	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3	5212690	QLMVIXYJKXVWKH-GFCCVEGCSA-N	415.540	3.523	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccccc3s2)c1	9282874	FOYOMUULQVVCMK-CYBMUJFWSA-N	419.915	3.690	30	40	HHEB	
CCOc1ccc2nc(/N=C(N)/N=C(\S)Nc3cccc(OC)c3)nc(C)c2c1	17194874	ZVQFHESFSLLHPK-UHFFFAOYSA-N	410.503	3.690	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(F)c2)cc1OC	18200868	NAIACXBLRNPUQF-QRQCRPRQSA-N	420.444	3.850	30	40	HHEB	
N#Cc1ccc(CN2CCN(c3nc(-c4cccnc4)nc4ccccc34)CC2)cc1	24014025	XTEWXWRHERBWTQ-UHFFFAOYSA-N	406.493	3.886	30	40	HHEB	
COc1ccc2cc(CNC(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)ccc2c1	25065804	WFAWLMUYUQNBSH-UHFFFAOYSA-N	414.509	3.747	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccn1	102545127	VQIMFLVNXSCVNF-MRJHHRETSA-N	407.514	3.544	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1	102859374	WZHIJKGQYGXRHB-YDJIHCHBSA-N	405.429	3.534	30	40	HHEB	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(CC#CCC2(O)c3ccccc3-c3ccccc32)C1	217454698	BCVJJUMCRYRDLD-LEWJYISDSA-N	422.528	3.577	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	219752283	SGXDWYAQUTTYHH-LJQANCHMSA-N	420.918	3.697	30	40	HHEB	
COc1ccc(COc2nn(Cc3ccc(Br)cc3)c(N)c2C#N)cc1	225843856	VKWOUZMQBWYAPN-UHFFFAOYSA-N	413.275	3.735	30	40	HHEB	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCCC1	408575589	NCTWOSANHBPZMY-UHFFFAOYSA-N	405.450	3.549	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o1)[C@H]1C=C[C@H]2C1	408725344	OBFMCPUTWAYGKX-RBFUDEQKSA-N	411.801	3.649	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCC#N	408776845	ZWUIUCLLEIWSQG-QGOAFFKASA-N	421.840	3.637	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl	408800051	JSNSARYJQMQPRA-LFIBNONCSA-N	412.829	3.580	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC	408809572	OIFSIFNWGBKVPH-QGOAFFKASA-N	420.465	3.933	30	40	HHEB	
COC(=O)c1ccc(Cl)c(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)c1	409356847	HOTBINIJBRQCPV-UHFFFAOYSA-N	423.812	3.684	30	40	HHEB	
C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@H]1CC(=O)Nc1ccc(CC)cc1	1443602	AEEMUTLMLDTZHG-LJQANCHMSA-N	411.502	3.905	30	40	HHEB	
CCCCN1C(=O)C[C@H](C(=O)NCC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4615588	ZXPIANRZVMWLMH-PWNVGIJBSA-N	418.346	3.957	30	40	HHEB	
COc1ccc(Nc2nc(N/N=C/c3ccc(N(C)C)cc3)nc(C)c2[N+](=O)[O-])cc1	5005986	MQAYHVCYUJWVEG-LPYMAVHISA-N	421.461	3.957	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccccc1	6785251	JOEBFWONYZPGJQ-GHNGSUTGSA-N	413.543	3.523	30	40	HHEB	
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)c21	12185322	KBRAFKGKOLVTDY-UHFFFAOYSA-N	420.513	3.524	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(OC)c(OC)cc21	101035644	LUOKGPCDADYAPM-XDOYNYLZSA-N	409.492	3.704	30	40	HHEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1c(Cl)cccc1Cl	7267851	WSHVYFWWFVFVCQ-LBPRGKRZSA-N	405.285	3.763	30	40	HHEB	
C=CCn1nnnc1NCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1	7602037	QFYYFLCYBIPGJZ-UHFFFAOYSA-N	403.845	3.851	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1cccs1	8834154	PXSZCKYXUVHZQN-PYJMFKHCSA-N	420.537	3.604	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@H]2c2ccco2)cc1	17146027	WRJWROULIIGDTG-FQEVSTJZSA-N	412.486	3.598	30	40	HHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1	20264520	DWWNAJLHAKLMEY-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
N#Cc1c(SCC(=O)NCc2ccco2)nc(N2CCCCC2)c2c1CCCC2	20573203	VJMPZMASHZPVLG-UHFFFAOYSA-N	410.543	3.824	30	40	HHEB	
CCCCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O	70687468	IRDOANXRVJCKEE-FYSMJZIKSA-N	424.545	3.679	30	40	HHEB	biogenic
C[C@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1cc(Cl)sc1Cl	97990910	NPGIIQHMVIVKRI-DTWKUNHWSA-N	402.321	3.674	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1	4728098	QOWQRCIKNWOAEA-PZROIBLQSA-N	401.509	3.603	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	6303966	CMUSYCTYSDAKJN-UHFFFAOYSA-N	409.471	3.694	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2ccc(C)c(NC(=O)c3ccc(C#N)cc3)c2)cc1	9612815	VEWZTELKAFFGSL-UHFFFAOYSA-N	421.478	3.928	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)c2cc(=O)c3ccccc3o2)C(C)(C)c2ccccc21	18066152	OGYWSLZATIOSBA-UUYOSTAYSA-N	403.434	3.830	30	40	HHEB	
CN(C/C(O)=N/c1nc2ccc(F)cc2s1)Cc1ccccc1N1CCOCC1	19715494	ZJJXNOJIIOBOFR-UHFFFAOYSA-N	414.506	3.992	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635034	GPTJYVQKZFZVGR-YEHARPAWSA-N	421.371	3.641	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C	32776986	UTJWKCHBXGJZBG-UHFFFAOYSA-N	413.591	3.840	30	40	HHEB	
C#Cc1cccc(N(Cc2ccccc2)S(=O)(=O)c2cccc(C(=O)OC)c2)c1	72271988	MXXCJDTYBLEYLZ-UHFFFAOYSA-N	405.475	3.850	30	40	HHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)NCCc1ccccc1	100749651	JITNPGWQMHXNBN-UHFFFAOYSA-N	417.575	3.554	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973551	ICLGWIDZFHTGLT-HATACVMWSA-N	404.488	3.815	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	408728859	VROXTIYHLTWDDO-LEVVNKFLSA-N	411.801	3.649	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314652	JILXOJIDTLVANI-QNWGQDPCSA-N	424.563	3.706	30	40	HHEB	
COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@H]3c1ccco1	5345468	OLTGGRJYRFHJBQ-LJQANCHMSA-N	414.421	3.924	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12	409295039	CVPGEJJZOFJFJM-UHFFFAOYSA-N	420.270	3.828	30	40	HHEB	
Cc1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408728115	HVXOQEKFEBBYER-XWYWGPMTSA-N	407.469	3.919	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccccc1C#N	408741868	OEHUKQOGPXTVGM-WYMPLXKRSA-N	403.398	3.895	30	40	HHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1	408867420	KACDCPNUFDKONW-PDGQHHTCSA-N	410.426	3.513	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(Br)cc1	224733794	UURYBALSEWPETO-UHFFFAOYSA-N	424.316	3.925	30	40	HHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222503979	BQTIZUVTCNDZNZ-GOSISDBHSA-N	423.897	3.728	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NCCCCn3ccnc3)c2)c1	604084202	DROSVQLDPSZPQV-UHFFFAOYSA-N	416.481	3.671	30	40	HHEB	
CCCCn1cc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)c(C)n1	585293421	HDZMUERVHXXMFX-QFIPXVFZSA-N	416.533	4.129	30	40	HHEB	
N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)NCc1ccccc1	968854	QHQACWJKXDATRO-UHFFFAOYSA-N	403.463	3.757	30	40	HHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)cc2)n(C)c1=O	3015824	PPSGTGXNCUMGGB-UHFFFAOYSA-N	409.534	3.717	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nc2sc(CC)cc2c1=O	4643697	DJTHGOPKOXMKAJ-UHFFFAOYSA-N	410.524	3.735	30	40	HHEB	
C#CCNC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCC1)CC[C@@H](C)C3	10865375	MFMYBLSKAZGPER-CYBMUJFWSA-N	415.584	3.539	30	40	HHEB	
COc1ccc(O[C@@H](C)c2nnc(SCC(=O)Nc3ccccc3C#N)n2C)cc1	20098229	ATEJNPRGPKBMAN-AWEZNQCLSA-N	423.498	3.566	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1	20171950	DBVCPCBMVMVJRA-QFIPXVFZSA-N	420.509	3.700	30	40	HHEB	
CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc2c(c1)OCO2	32655363	ZSAGRQPRPBPIMC-OAHLLOKOSA-N	410.499	3.710	30	40	HHEB	
COc1cc2ccccc2cc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36384380	UPAMCQKZEVWNJH-UHFFFAOYSA-N	423.494	3.571	30	40	HHEB	
N#C[C@@H](c1ccccc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1	95455186	SITQHQNPYLRNDX-IBGZPJMESA-N	408.303	3.779	30	40	HHEB	
CCOc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408536483	ROYMAJXIVVQWRS-MRXNPFEDSA-N	419.359	3.706	30	40	HHEB	
CCOc1cc(/C=N/n2c(S)nnc2CC)ccc1OCc1ccccc1C#N	408847438	MQYIFLJKOHPSES-YDZHTSKRSA-N	407.499	3.861	30	40	HHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC(=O)c1ccc(C)cc1	408886362	KHDKZLNHRIUKOO-FSJBWODESA-N	406.398	3.972	30	40	HHEB	
CCOC(=O)C/C(C)=N/Nc1nc(C)cc(Sc2nnc(SCC)s2)n1	524732692	JPADHFZLRBGNJK-VCHYOVAHSA-N	412.566	3.641	30	40	HHEB	
N#Cc1cccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c1	3322368	GKQVMEPXVNHWHA-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12	2382183	YXHDUADXYPPTTD-SQAVSUBZSA-N	400.486	3.886	30	40	HHEB	
C=CCn1c(SCc2cccc(C(=O)O)c2)nnc1[C@@H]1COc2ccccc2O1	13061944	ILAYLQBLHPOPCM-SFHVURJKSA-N	409.467	3.967	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc(C)c(C)c2c1=O	5017268	FBEIBUPCTMKRRU-UHFFFAOYSA-N	401.513	3.697	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	409149810	RKXNKQUAUUDUGV-WBIPWDCSSA-N	423.428	3.821	30	40	HHEB	
N#Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(I)cc1	612735283	KAPKKCPMJARPRO-UHFFFAOYSA-N	418.643	3.617	30	40	HHEB	
COCc1ccc(CN2CCC(c3cc(Nc4ccc(C#N)nc4)nc(C)n3)CC2)o1	585294424	FCEINUGKPOGSCR-UHFFFAOYSA-N	418.501	3.914	30	40	HHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O	20738725	DEBBXMOXKCVJNZ-BBATYDOGSA-N	410.455	3.825	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	100439907	ZEPIQZLDQFUKQB-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CCO)C1=O	4957306	KOIUOEYTTXBQTC-SLNYWTKHSA-N	417.918	3.601	30	40	HHEB	
C#CCOc1ccc(C[C@@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC	8112836	UVGJMOXNDMAHDD-FQEVSTJZSA-N	411.548	3.721	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccs1	102736624	VWEIUDKNJJKQAZ-WOOAAIBNSA-N	410.495	3.868	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1OC	102856672	XAKAMHOAGDAIMZ-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
Cc1ccc(Cn2c(N)c(-c3nc4ccccc4n3C)c3nc(C#N)c(C#N)nc32)cc1	937429	MQETWQMKPPNSQJ-UHFFFAOYSA-N	418.464	3.667	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310503	RURSJFPPBULSRU-XJUSPUEMSA-N	424.588	3.513	30	40	HHEB	
COc1cc(CN(C2CC2)S(=O)(=O)c2ccccc2C#N)ccc1OC(F)F	12917112	PJJNRWOVRIMKRL-UHFFFAOYSA-N	408.426	3.522	30	40	HHEB	
CCOc1cc(/C=C/C(=O)c2ccc(OCC(=O)O)c(OC)c2)cc(Cl)c1O	12974272	DXKGMKXACANCHW-GQCTYLIASA-N	406.818	3.812	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]nc(O)c1[C@@H]2c1cc(Br)ccc1O	18195611	ZXDJJUAPSYFYGE-CYBMUJFWSA-N	404.264	3.784	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)c1C	8555535	JSCZNMIOJPZCRR-UHFFFAOYSA-N	419.510	3.688	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)cc1	8869533	IIPGZYOGNCFCKF-OAQYLSRUSA-N	405.450	3.858	30	40	HHEB	
C=CCN(CC(=O)NCCc1ccc(OC)cc1)Cc1ccc(Br)s1	14251879	BTLDYOXWZOHPBO-UHFFFAOYSA-N	423.376	3.866	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccc(OC)c(OC)c1	4735933	HDRWDWUWMNTQAU-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
COc1cc(C(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)ccc1OCC(=O)O	8322870	KKUITPYLJMDQLT-GQCTYLIASA-N	406.818	3.725	30	40	HHEB	
Cc1cc(CN2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)ccn1	306133595	MQJSOKQOFPQTHW-QFIPXVFZSA-N	410.468	3.916	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635340	XFHLFYSFOJOSLS-UURQHJBYSA-N	421.371	3.641	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c(C)c1	17044823	SUUNMDYJHXWDEJ-OAQYLSRUSA-N	424.497	3.794	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cc(C)cc(C)c2)cc1	17091438	UJTBLCYPRGKOTB-FXAWDEMLSA-N	418.493	3.787	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1	17720786	PITXUKIYEGHTCE-HXUWFJFHSA-N	405.406	3.772	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3ncsc3c2)cc1	10217254	IWKQJCZEXQJVBO-UHFFFAOYSA-N	413.524	3.911	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1	5270204	YQFZAIUPLRFKOM-HYLQGWQCSA-N	412.964	3.522	30	40	HHEB	
CC1=CC(C)(C)N2C(=O)[C@](c3[nH]c(=S)[nH]c3O)(C(C#N)C#N)c3cc(C)cc1c32	100127777	GDKSXXISQABJBG-OAQYLSRUSA-N	405.483	3.578	30	40	HHEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc(C)c(C)c2c1=O	2635870	XYRCQVMSFFCGOV-UHFFFAOYSA-N	413.568	3.712	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1	2646353	GKHQLHWCYOGLLZ-MRXNPFEDSA-N	421.881	3.604	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc3c(c2)OCO3)nnc1C1CCCCC1	2661108	SJEJOAWTVBWDSL-UHFFFAOYSA-N	414.531	3.649	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Cl)cc1	6265886	NWNMRJCMYNFAPI-SFHVURJKSA-N	401.846	3.573	30	40	HHEB	
N=C(NO[C@]1(c2ccccc2)OC(=O)C(O)=C1C(=O)c1ccccc1)c1ccccc1	8652823	AUBLNSUKFIHIEG-DEOSSOPVSA-N	414.417	3.638	30	40	HHEB	
C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(Cc2csc3ccccc23)CC1	24746826	GRHQBAUQPATZOU-KRWDZBQOSA-N	404.539	3.918	30	40	HHEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(F)cc3)c(C#N)c2=O)cc1	409195336	OQXVFQVEWXOYHD-XGICHPGQSA-N	405.385	3.511	30	40	HHEB	
C=CCc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(OCC)c1O	1094686	OADLYFXPPYJRIY-HZHRSRAPSA-N	410.495	3.985	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nc(-c3ccccc3O)n[nH]2)sc2c1CCCC2	4129553	IQKHXKPTKGAGPD-UHFFFAOYSA-N	411.512	3.720	30	40	HHEB	
COC(=O)/C=C1/S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O	4699813	XAFGVYACSTZPFE-HBAVDNSESA-N	402.422	3.653	30	40	HHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	6621795	MWLJJEHEEZUOFG-MOBKVPTQSA-N	420.509	3.625	30	40	HHEB	
N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)NCc2ccccn2)c1	6923212	WWBSMYJGHIZYJH-UHFFFAOYSA-N	402.479	3.614	30	40	HHEB	
CCOc1cc(C#N)cc(Cl)c1OCC(=O)Nc1ccc2c(c1)OCCCO2	7778418	XBIQUXZYQBEZNN-UHFFFAOYSA-N	402.834	3.789	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3ccccc3c2O)nc1	8128631	AKQUFOSARIIAHC-HZHRSRAPSA-N	412.515	3.807	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2oc3ccccc3c2COc2ccccc2)n[nH]c1N	8231996	IYARHBVUIOULGL-UHFFFAOYSA-N	415.453	3.551	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(CCCc4ccccc4)CC3=O)n2)cc1	8991323	IQCPNVAAYMTKST-UHFFFAOYSA-N	405.523	3.964	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(OC)cc1	9236649	GEJZMVDCZYTKIJ-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1C	12416981	QEUOFRDIZLNYAM-UFIXSJTLSA-N	403.891	3.939	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O	14011115	CVUNVIUZUNNCIG-UNOMPAQXSA-N	420.465	3.803	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N\C)N(C)C2=O)c(Br)c(Cl)c1O	15013524	PSBPYLQLAIDDEM-SBHASDIQSA-N	405.701	3.739	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc(OC)cc2)cc1)S(C)(=O)=O	44900824	WQBBRJAUUGEWOM-HXUWFJFHSA-N	402.516	3.528	30	40	HHEB	
CCCCCCCn1c(=O)[nH]c(O)c([C@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O	70707641	LKDINEARPUGDJG-NRFANRHFSA-N	424.545	3.661	30	40	HHEB	biogenic
COC(=O)c1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1	101346304	PGLICNVVJATWIT-UHFFFAOYSA-N	415.449	3.533	30	40	HHEB	biogenic
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102801835	SUNRXROFJJEGCB-NHFXJNLRSA-N	415.405	3.925	30	40	HHEB	
COc1cc2c3c(c1)/C(=N/c1ccccc1)C(=O)N3C(C)(C)C=C2CN1CCOCC1	618256358	IAILXFNDYRAIBH-ROMGYVFFSA-N	417.509	3.670	30	40	HHEB	
COc1ccc(/C=N/n2c(C)nc3c([nH]c4ccc(Br)cc43)c2=O)cc1	2220667	DMNYIJAUHNEORK-UFFVCSGVSA-N	411.259	3.840	30	40	HHEB	
COc1ccc(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)cc1OC	3235222	MNVOXFRMIBYKKS-UHFFFAOYSA-N	411.458	3.683	30	40	HHEB	
COc1ccc(/C=N/Nc2ccc3nnc(-c4ccc(Cl)cc4)n3n2)c(OC)c1	4698061	DPAYWKXFCNJTDG-WSDLNYQXSA-N	408.849	3.908	30	40	HHEB	
O[C@]1(C#Cc2ccccc2)c2ccccc2[C@@](O)(C#Cc2ccccc2)c2cnccc21	13207853	CFCGMAASYOBEGI-WDYNHAJCSA-N	413.476	3.970	30	40	HHEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	13574698	QBGHJDWMYRZFHL-INIZCTEOSA-N	409.858	3.526	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1	27018304	MWPYZHFDZQZFCW-XDHOZWIPSA-N	404.517	3.880	30	40	HHEB	
C/C=C/c1cc(C(=O)O[C@@H](C)C(=O)Nc2sccc2C#N)cc(OC)c1OC	32842847	HWGNLRKMBOKJDJ-FYJFLYSWSA-N	400.456	3.854	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Cl	33936334	PYVYLBXBQYPKKM-XNAIMREJSA-N	417.889	3.516	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)NCc2cccc(NC(=O)C3CC3)c2)cc1OC	40023342	AZWWDFRXNNOTCS-XYOKQWHBSA-N	406.482	3.938	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC(C)C)c1	100302051	OUVHIBISADZTJG-PHJUAJKNSA-N	408.498	3.648	30	40	HHEB	
C[C@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	102787762	ZKQUCUHJKIFARU-BIDVBJRCSA-N	417.556	3.619	30	40	HHEB	
CCOC(=O)Nc1cc(NC/C(=N/O)c2ccc3ccccc3c2)c([N+](=O)[O-])c(N)n1	104236135	JZAWZILKGUBVDZ-XYGWBWBKSA-N	424.417	3.584	30	40	HHEB	
COc1cc(C(=S)N2CCOCC2)cc(Cl)c1OCc1ccccc1C#N	107559776	YQJWFOUPGDGPCU-UHFFFAOYSA-N	402.903	3.807	30	40	HHEB	
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc(O)c1	408754031	SOXQXGHXLPKHAI-VGOFMYFVSA-N	420.244	3.955	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(O)cc1	8023460	NWICGEQPGUPQIE-GOSISDBHSA-N	401.484	3.847	30	40	HHEB	
COc1ccc(-n2nnnc2SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)cc1	3221682	DMADXLHOGIYITE-DEDYPNTBSA-N	421.526	3.644	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCCc1nc2ccccc2s1	12619009	PWBWZRRSWGASBC-UHFFFAOYSA-N	424.438	3.581	30	40	HHEB	
COc1ccc(/C(C)=N/OCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1OC	13618685	ZRHOHVWIGHIAKJ-ZMOGYAJESA-N	413.499	3.895	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(F)cc2)c([N+](=O)[O-])c1	5163368	IYBTYJUPNANIMB-DEDYPNTBSA-N	408.455	3.601	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)Cn1cnc2c(Cl)cc(Cl)cc2c1=O	14242777	IKULBPVSOKXVBZ-UHFFFAOYSA-N	408.310	3.980	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	5998312	SFZKIXPPGWOVPF-AWEZNQCLSA-N	412.437	3.942	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3Cl)=C(O)C(=O)N2CCO)cc1	96336441	WHMIHRWTERNGQS-KRWDZBQOSA-N	422.264	3.573	30	40	HHEB	
COC(=O)c1sc(NC(=O)c2c(F)c(F)c(OC)c(F)c2F)c(C#N)c1C	408629195	PDMNBCJTLFBYIB-UHFFFAOYSA-N	402.325	3.532	30	40	HHEB	
CCOc1ccc(Br)cc1S(=O)(=O)/N=C(\O)c1ccc(C)s1	46928357	QYWJQLFCPVHPAT-UHFFFAOYSA-N	404.307	3.911	30	40	HHEB	
Cc1nnc(S)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	45926795	NISINXIFYBGJIP-FRKPEAEDSA-N	408.237	3.688	30	40	HHEB	
C#CCCC1(CCNC(=O)[C@H]2c3ccc(F)cc3CCN2C(=O)OC(C)(C)C)N=N1	1183352194	SMQABQIRZJSXSR-GOSISDBHSA-N	414.481	3.742	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@@H]2c1ccc2c(c1)OCO2	5270043	QJTHQCNFGIALFI-OAHLLOKOSA-N	406.364	3.684	30	40	HHEB	
COC(=O)Cn1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21	13402808	OEZXCAXLRIDXOV-ODLFYWEKSA-N	421.478	3.715	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2ccc(F)cc21	32095157	WSSMYQLIGRNQRW-QHCPKHFHSA-N	400.413	3.577	30	40	HHEB	
N#Cc1ccccc1OCc1ccc(C(=O)Nc2cccc(N3CCOC3=O)c2)o1	52567192	TXBXEWAMEJLPEW-UHFFFAOYSA-N	403.394	3.939	30	40	HHEB	
C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1	12590141	UPLNHOMNSORBLA-UHFFFAOYSA-N	410.478	3.613	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(C)cc3)nc12	12552293	OOWYROKDIPYEHR-UHFFFAOYSA-N	405.527	3.764	30	40	HHEB	
N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1	4699198	GVQJJIGRGYAJBU-UHFFFAOYSA-N	415.449	3.731	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1CC=C	408785111	YKJSIEGVWFEJEO-RCCKNPSSSA-N	414.461	3.710	30	40	HHEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCN1C(=O)c2ccccc2C1=O	7688890	CPLUDGFUWIPARY-GYHWCHFESA-N	421.522	3.583	30	40	HHEB	
C[C@@H](NC(=O)[C@H]1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1)c1ccc(C#N)cc1	48253433	YEKCXWYZXFFVNO-KDOFPFPSSA-N	415.415	3.803	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1cn(-c3ccccc3)nc1-c1cccnc1)n1ncnc1N2	5306457	TWYCRJVDKNLPDK-QFIPXVFZSA-N	409.453	3.548	30	40	HHEB	
CCCCCCOc1ccc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	5603518	BBJJPXRXYZXVGQ-KGENOOAVSA-N	420.491	3.647	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1	12421055	OXPSOPXPPRIXGF-UHFFFAOYSA-N	402.520	3.624	30	40	HHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCn1nnc2ccccc2c1=O	3261332	SRHRSRWQIYSLNJ-UHFFFAOYSA-N	414.446	3.629	30	40	HHEB	
CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1	4019576	QTPNFUYRMCEHSD-QRQCRPRQSA-N	421.493	3.797	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21	4733209	KJMPHWXVLNAGOD-ZLNRFVROSA-N	403.445	3.761	30	40	HHEB	
Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(F)cc1	6913959	PPXWAKFKSOQONJ-UHFFFAOYSA-N	401.854	3.877	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1c(F)c(F)c(F)c(F)c1F	9724144	IBCIPHOSUQKYNT-QMMMGPOBSA-N	415.343	3.630	30	40	HHEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)Nc2ccc(SC(F)F)cc2)cc1	13096483	TWKMFLSHPXZIFZ-UHFFFAOYSA-N	419.409	3.649	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	19212815	BMPDOKYXDDQFIX-QHCPKHFHSA-N	420.553	3.714	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccs1	19938571	XZVCALFZVALXDS-GOSISDBHSA-N	402.491	3.807	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2O)C1=O	409006774	LLBFIPKOXXZRHQ-ATVHPVEESA-N	409.463	3.562	30	40	HHEB	
CC[C@H](C)Oc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404444	LKZKRBRSMLYYRN-TUEPYVCHSA-N	402.878	3.667	30	40	HHEB	
CC1(C)Cc2c(sc3nc(SC[C@H]4CO4)n(-c4ccccc4)c(=O)c23)CO1	2372350	YUJLXWLGBDLWDU-CYBMUJFWSA-N	400.525	3.789	30	40	HHEB	
COc1ccc(C(=O)O/N=C2\CCc3c(Br)ccc(OC)c32)cc1OC	10039244	FTDIEZSXHASNOL-KGENOOAVSA-N	420.259	3.982	30	40	HHEB	
CCOc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)cc1	15831959	BJSSYGSNYJDREC-UHFFFAOYSA-N	406.467	3.850	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(nc(N3CCCCC3)[nH]c1=O)N2	20673913	OMLPGDSJELUHCU-QGZVFWFLSA-N	410.905	3.978	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639221	KYTIBENJGPIFIK-QTTXMIHLSA-N	421.371	3.785	30	40	HHEB	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C	100198439	GPUKJBWKCSSIMY-VTPJWHAVSA-N	415.472	3.882	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC	102713508	MIQXQNVUURNMIP-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
C/N=C1/S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1C	2304770	WNZNMKGQSBGLSV-POJNRUHKSA-N	404.495	3.812	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC	4189493	IPBSQTWWNGINBA-DRWCTHJISA-N	422.481	3.935	30	40	HHEB	
CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(F)cc2)NC1=O	4660143	PDXQLZUYDARIDG-BOPFTXTBSA-N	400.431	3.659	30	40	HHEB	
Cc1ccc(NC(=O)c2nc[nH]c2/N=C2\SC[C@](C)(O)N2c2ccccc2)cc1	5800767	BVHRUJINJGFAJZ-QFBZFQIZSA-N	407.499	3.920	30	40	HHEB	
CCN(CC(=O)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1C#N	6246315	PLSGIJOBXDFNQQ-UHFFFAOYSA-N	403.236	3.694	30	40	HHEB	
CCCc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	13656290	SIWMZFWGHGFVRA-UHFFFAOYSA-N	424.589	3.986	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccs1	17045948	WYXQFKYNBUVMLY-SFHVURJKSA-N	401.484	3.680	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccco2)cc1OC	18200507	GKDMJZBIXNZDMX-CWTRNNRKSA-N	407.426	3.684	30	40	HHEB	
Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1[C@@H]1CCS(=O)(=O)C1	22416971	OWALOKNWQPWHHX-GOSISDBHSA-N	424.551	3.548	30	40	HHEB	
Cc1ccc(NC(=O)CS[C@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3n2C)cc1	40089608	YAFSKZJCZOFORJ-NVXWUHKLSA-N	406.511	3.818	30	40	HHEB	
CCCCCCCCCCCC(=O)O[C@@H](CN1CCOCC1)CN1CCCC1=O	100672924	LZAQLGJRTUKQOQ-NRFANRHFSA-N	410.599	3.774	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1	104227511	OTOCLBHSHOJRLH-UYTDBDHRSA-N	409.269	3.570	30	40	HHEB	
Cc1cccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1	2367931	RRRHLRCGXKZNJE-FQEVSTJZSA-N	406.511	3.967	30	40	HHEB	
CSc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	2635119	XXSQBAUIMZTANN-LLVKDONJSA-N	401.513	3.657	30	40	HHEB	
COCCN1COc2ccc3c(c2C1)O/C(=C\c1ccccc1OC(F)F)C3=O	12442527	ZXBIMEBVHUITJY-ZDLGFXPLSA-N	403.381	3.703	30	40	HHEB	
COc1ccc(C(NC(=O)COc2ccc(C#N)cc2)c2ccc(OC)cc2)cc1	12938876	VKVOCJLXAIWETH-UHFFFAOYSA-N	402.450	3.860	30	40	HHEB	
Cc1nn(-c2ccccc2)c2c1C[C@](C#N)(c1nc(O)c3ccccc3n1)[C@@H]1CCCN21	13015613	LXPQBBJQZGVRJT-SQJMNOBHSA-N	422.492	3.816	30	40	HHEB	
O=C1/C(=C/c2ccncc2)Oc2c1ccc1c2CN(c2ccc3c(c2)OCCO3)CO1	13720979	VPJIIPLWMGLYCA-JJFYIABZSA-N	414.417	3.826	30	40	HHEB	
COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(O)c(OC)c1)C1=C(CCCC1=O)N2	18197203	UQUFGPAMDVYNNW-OAQYLSRUSA-N	411.454	3.991	30	40	HHEB	
N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3c(F)cccc3s2)cc1	22997446	FPFHXXKZLCLVTI-UHFFFAOYSA-N	424.501	3.676	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1	48324799	JAGVSPIPDKYNJE-KGVIQGDOSA-N	401.526	3.823	30	40	HHEB	
CN1[C@H]2CC[C@@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2	85367474	QPEIKJIDTSNFJH-NDXUQJOASA-N	403.434	3.657	30	40	HHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Cl	409092416	XVKKQRWXKCVZOU-DNTJNYDQSA-N	413.217	3.685	30	40	HHEB	
COc1ccc(OC)c(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2ccccc2)c1	2269652	CLTYQFQWDZNVII-UHFFFAOYSA-N	405.458	3.640	30	40	HHEB	
C=C(C)Cn1c(SCC(N)=O)nc2sc3c(c2c1=O)CC[C@@H](C(C)(C)C)C3	2275052	QKJTXMHRFVCUGM-GFCCVEGCSA-N	405.589	3.763	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(OC)c4)nn32)cc1	4279841	DPSJDTWNSQPOMK-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	5923871	UCQWIIVDJGKVFV-INIZCTEOSA-N	413.499	3.551	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCc3cc(C(C)=O)ccc3OC)nnc12	9127726	WMRGFVWIWLOYKT-UHFFFAOYSA-N	420.494	3.734	30	40	HHEB	
C#CCOc1ccc(CN2[C@H]3CC[C@@H]2CC(O)(c2ccc(OC)cc2)C3)cc1OC	12345238	SSORAFCGEFCJDX-KEVCNVLYSA-N	407.510	3.730	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(Br)cc1	13574737	SDLWPGDPNBMNPM-XDJHFCHBSA-N	402.208	3.548	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1O	18196482	KBFCVXPXVGPGAP-GTNSWQLSSA-N	409.467	3.849	30	40	HHEB	
C=CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)Cc1ccc(Cl)s1	22358315	VAOXJIHSHBDFRE-UHFFFAOYSA-N	405.907	3.843	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cccc(I)c2)c([N+](=O)[O-])c1	59503488	VUQZNDMOMSPOES-OVCLIPMQSA-N	412.143	3.554	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318154	ZYWDSBPQRVKZPQ-QZDOXPCSSA-N	420.600	3.875	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc2ccccc12	102881138	YJPNRICLJFVOAX-HOGKFDNTSA-N	417.461	3.917	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3ccc(F)cc3)n2)c1	223679873	INMCKKTXLXXYGO-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2cccc(Cl)c2)[C@H]1S(=O)(=O)c1ccc(C)cc1	252515239	HZCSLSGKYHOHNB-QWFCFKBJSA-N	403.887	3.661	30	40	HHEB	
COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)O	409056151	KXIPUIVUIZYNBL-QGMBQPNBSA-N	409.192	3.580	30	40	HHEB	
COc1ccc(N/N=C(/Sc2nnc(-c3ccc(OC)cc3)n2C)C(C)=O)cc1	4855204	GUQVMWHKJQODBL-FCDQGJHFSA-N	411.487	3.606	30	40	HHEB	
Cc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1	4953141	FQTPXKDKHLMHCB-UDWIEESQSA-N	400.529	3.815	30	40	HHEB	
N#CC1(C#N)[C@@H](c2cccc(Br)c2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3	5053844	UTCCPUHVEAZDKI-OSGQAZFXSA-N	411.259	3.958	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C)n2C2CC2)n(Cc2ccccc2)c1C	9948831	IZMYGQDELVCORK-UHFFFAOYSA-N	420.542	3.991	30	40	HHEB	
CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC1(C#N)CCCC1	12906441	RGOCBYFEQSZJRF-UHFFFAOYSA-N	402.516	3.503	30	40	HHEB	
COc1ccc(Br)cc1/C=N/N=C1\SCC(=O)N1Cc1ccccc1	13595832	UMNGBPYKOZDJPV-MQIUFUGCSA-N	418.316	3.923	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20438758	LIUGBRWBMQAABB-JOCHJYFZSA-N	422.525	3.922	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1	22257298	WNOBQHQAGSSGRG-UHFFFAOYSA-N	422.441	3.855	30	40	HHEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3ccccc3Cc3ccccc3)CC2)cc1	22781876	APYIQCAUPTXVEY-UHFFFAOYSA-N	424.548	3.905	30	40	HHEB	
Cc1ccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccccc3F)nc2c1C	35311745	QOHBMSKYSBUKQX-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314649	JILXOJIDTLVANI-SCQYRGFBSA-N	424.563	3.706	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1	102754494	AKJHXDCXZHCUFZ-WOOAAIBNSA-N	409.511	3.603	30	40	HHEB	
O=S(=O)(OCC(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103624206	ATMKLIOVAVUSDM-UHFFFAOYSA-N	414.139	3.659	30	40	HHEB	
C[C@H]1Cc2cc(C(=O)Nc3cccc(C#N)c3)ccc2N1S(=O)(=O)c1ccccc1	225849859	ILVZRYNGLRNSDM-INIZCTEOSA-N	417.490	3.950	30	40	HHEB	
C/C(=N\Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1)c1ccccc1O	408728235	XQBXSUKEOJHTHG-MUFRIFMGSA-N	411.469	3.744	30	40	HHEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2c(F)cccc2Cl)c(C)c1[N+](=O)[O-]	2733113	VGVJSMRPHZDNIO-FBCYGCLPSA-N	423.861	3.733	30	40	HHEB	
Cc1cccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3)S2)c1	3237909	INNHQERXZBQDAL-XYHOIZSOSA-N	400.891	3.599	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@H]34)CC2)c1	4000279	JMGOFRBCTALPQQ-RXUMLTCKSA-N	424.585	3.642	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1	4803673	UEXIRPCNFGZJCN-FMIVXFBMSA-N	400.427	3.888	30	40	HHEB	
CC(=O)Nc1ccc(N/C(=N/C(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1	4817294	KIADBDOFGHSBDX-UHFFFAOYSA-N	402.458	3.772	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2)C2=C(CCCC2=O)N3)cc1	6732474	BJICXESUKLSZRE-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
C=CCN1CCN(Cc2cccnc2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015289	GEWGNJBRJWQQOE-RUZDIDTESA-N	412.537	3.833	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015397	YJWSUICXUBCRLW-DNQXCXABSA-N	418.537	3.548	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	20029049	JCPUYIVWTASPNE-ADLFWFRXSA-N	411.498	3.561	30	40	HHEB	
N#Cc1ccccc1-c1ccc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	23622900	CDOYICNYVDGOPZ-UHFFFAOYSA-N	417.534	3.732	30	40	HHEB	
CCOc1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)cc1	34106349	ARHRMFQHOJMKKN-SFQUDFHCSA-N	421.409	3.503	30	40	HHEB	
N#C[C@@H](C1CCCCC1)N1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1	40155318	IWUJFRBOAVQZEP-NRFANRHFSA-N	420.513	3.762	30	40	HHEB	
COC(=O)c1ccc(/N=C2/S/C(=C/c3cccc(OC)c3OC)C(=O)N2C)cc1	100299823	DHNRIZATWQTCPH-DHLXVRQESA-N	412.467	3.724	30	40	HHEB	
CC(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302139	JXYWDEBLIFHMJP-YTCPRFGJSA-N	414.552	3.725	30	40	HHEB	
COc1ccc(CNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1	1355234	DAITWLSZQCBITH-UHFFFAOYSA-N	423.494	3.541	30	40	HHEB	
CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1	4348915	ZWHSUVILNPYCFJ-HAVVHWLPSA-N	409.538	3.697	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccccc1	13843674	VVAFHFALZUQBCW-PTPABZONSA-N	414.508	3.542	30	40	HHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C	20135541	YIYGLQRRSNSQOO-OAQYLSRUSA-N	420.465	3.581	30	40	HHEB	
CC(=O)N[C@H](CC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C)c1ccccc1	32910701	AYCICYKFNVNTBT-VLDJDNEVSA-N	420.509	3.678	30	40	HHEB	
N#Cc1cccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)c1	67245527	CPHMTYFDDVDDSQ-UHFFFAOYSA-N	413.886	3.601	30	40	HHEB	
COc1cc(/C=C2\CCc3cc(OC(C)(C)C(=O)O)ccc3C2=O)cc2c1OCCO2	98055722	JHCNKJWDLWKOEI-MHWRWJLKSA-N	424.449	3.921	30	40	HHEB	
N#Cc1cccc(NC(=O)CNc2ccc(NC(=O)C3CC3)cc2C(F)(F)F)c1	12522541	YYBANHZXHGLRKQ-UHFFFAOYSA-N	402.376	3.976	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	101178869	FGUGHJWIDXEWAP-VJBWXMMDSA-N	409.445	3.918	30	40	HHEB	
N#CCCN1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(F)cc4)o3)S2)CC1	26770352	SYBKSMSMQLCVAZ-RGEXLXHISA-N	410.474	3.587	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2ccc3c(c2)OCO3)c1C	3420898	JUHFQQFBGDVPLX-UHFFFAOYSA-N	410.499	3.884	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2cccc(Cl)c2Cl)c2ccccc21	18201214	VDBJXHSLPXISEK-LBPRGKRZSA-N	412.232	3.535	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)o2)cc1OC	18200517	OFMPRNLPVAPUSU-XCLFUZPHSA-N	421.453	3.992	30	40	HHEB	
C=CCNC(=O)c1c(NC(=O)COc2ccc(OC)cc2)sc2c1CCCC2	5027478	QVAVNFHNIYKDBJ-UHFFFAOYSA-N	400.500	3.569	30	40	HHEB	
COc1ccc(C(=O)C2CCN([C@@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1	14327908	YFTWVJOYKFVYIL-IBGZPJMESA-N	419.525	3.925	30	40	HHEB	
CCOC(=O)COc1ccc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC	408979616	NIWYKUMVHMYQSA-UHFFFAOYSA-N	417.465	4.128	30	40	HHEB	
C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1OCC	409019619	JZVFBXJTTAORNY-HMMYKYKNSA-N	402.450	3.923	30	40	HHEB	
CC(=O)N(C)c1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	31903734	ZCTFXTJDMPPQEG-IBGZPJMESA-N	416.477	3.859	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1	225522755	FRSMLNWMRCGCEM-SFHVURJKSA-N	414.527	3.599	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	257250678	JNNFSBLHPMZEMT-QHCPKHFHSA-N	403.526	3.707	30	40	HHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NCc3ccccc3OC(F)F)ccc2c1=O	12826327	KOXDCVBNWMRJHJ-UHFFFAOYSA-N	417.437	3.776	30	40	HHEB	
CC(=O)N[C@@H](CC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C)c1ccccc1	8231833	AYCICYKFNVNTBT-KUOTXRDYSA-N	420.509	3.678	30	40	HHEB	
Cc1c(Cl)c([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CCCC2	2460234	PIKUEDFYSZJZFV-UHFFFAOYSA-N	407.883	3.984	30	40	HHEB	
Cc1c(/N=C/c2ccc(OCC3=CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C	4729285	YAZICHLAZYARNB-PCLIKHOPSA-N	403.482	3.961	30	40	HHEB	
C=CCN1C(=S)N(c2ccccc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1	5296692	ZGBKICGHFQEECG-HXUWFJFHSA-N	423.538	3.992	30	40	HHEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(OCC(=O)N(C)C)cc1)O[C@H](C)C2	7712989	LWJVBTAUKRGTNX-YCABEKBOSA-N	409.482	3.772	30	40	HHEB	
C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)c1ccc(OC)c([N+](=O)[O-])c1	7759323	HFSFOTAMNPDAER-UHFFFAOYSA-N	408.414	3.790	30	40	HHEB	
N#Cc1ccsc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	21822135	LRVBLSIRKIKYOQ-UHFFFAOYSA-N	416.550	3.965	30	40	HHEB	
C#CCNC(=O)c1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)ccc1Cl	22762455	PKHNHJWHJBNBFP-UHFFFAOYSA-N	416.808	3.523	30	40	HHEB	
C=CCc1cccc(CN2CCC[C@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1O	72393022	ZEGVUOBYRWUEPV-IBGZPJMESA-N	402.498	3.646	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(Cl)c21	100909967	LTCVYEAVDWAAFS-XDOYNYLZSA-N	416.886	3.756	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(F)cc2)NC1=O	409246059	DHUUYURKPGZKRA-UNOMPAQXSA-N	413.474	3.563	30	40	HHEB	
Cc1cccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)c1	409375975	ROVMPWMVJGSZBL-XKZIYDEJSA-N	417.303	3.746	30	40	HHEB	
Cc1sc(NC(=O)CSc2nnc(COc3ccccc3)n2C)c(C#N)c1C	933566	AFFUAIKUDDBWGR-UHFFFAOYSA-N	413.528	3.675	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(C(=O)OC)cc3)C(=O)N2C)cc1	2236268	QYMKIYTWRIZUMC-DMYTXEOQSA-N	424.478	3.884	30	40	HHEB	
CN(C)c1cc(N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)nc(N(C)C)n1	4656098	CVDBZILFKLWZBF-ZVHZXABRSA-N	408.481	3.773	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1	5800101	KEJWGXSDJXLWTE-NRFANRHFSA-N	416.433	3.882	30	40	HHEB	
Cc1ccc(-n2nnnc2SCC(=O)N(CCC#N)c2ccc(C)c(C)c2)c(C)c1	24765116	IXQWHLJRJASONH-UHFFFAOYSA-N	420.542	3.935	30	40	HHEB	
C[C@H](c1nc2ccccc2s1)N1CCN(CCC(=O)Nc2cccc(C#N)c2)CC1	26262999	VDAHAIOAZVGAEM-QGZVFWFLSA-N	419.554	3.875	30	40	HHEB	
C[C@@H](/C(O)=N/c1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCCCC1	82102120	QHCDWAORAVVYMJ-INIZCTEOSA-N	407.518	3.955	30	40	HHEB	
Cc1ccc(S(=O)(=O)O[C@H]2CC[C@H](NC(=O)OCc3ccccc3)CC2)cc1	263589054	CMYNAYOIFBSOQQ-WGSAOQKQSA-N	403.500	3.938	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	864425	UOLIKBJHMRSSJQ-QUCCMNQESA-N	422.437	3.661	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1	102499404	XCAGSIYBIPABFK-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccnc2)c1	12549612	VMWBAQUDVOLQJG-UHFFFAOYSA-N	408.479	3.820	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@@H]2C)n(-c2ccc(F)cc2)c1C	12642677	BTJJHSQWDMJCNV-KRWDZBQOSA-N	405.477	3.922	30	40	HHEB	
CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1	12986783	PXMBESLHOBYWSD-MRXNPFEDSA-N	410.436	3.820	30	40	HHEB	
CCCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccco2)c2cc(Br)ccc21	4553740	QBHOKPFLDQAPCE-OVKVCFKUSA-N	404.260	3.659	30	40	HHEB	
CC(C)c1ccc(-c2cc3c4nn(Cc5cccc(C#N)c5)c(=O)n4ccn3n2)cc1	67260572	YSXAAAZFFPRBAY-UHFFFAOYSA-N	408.465	3.854	30	40	HHEB	
COc1ccc(C(=O)Oc2ccccc2C=Nn2c(C)nc3ccccc3c2=O)cc1	409129376	GLFZGDOFWORAHG-UHFFFAOYSA-N	413.433	3.815	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634339	QMVQRKDJSCCYMC-IEFMBFDVSA-N	421.371	3.641	30	40	HHEB	
N#CC1(c2ccccc2)CCN(C(=O)[C@H]2CCCN2c2nc3ccccc3o2)CC1	96122612	AVYOJVCRMMCNIP-HXUWFJFHSA-N	400.482	3.881	30	40	HHEB	
CCOc1ccc2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc2c1	1354887	CZSUGGCHXWQIBW-UHFFFAOYSA-N	418.478	3.583	30	40	HHEB	
CO/N=C(/C[S@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	1382732	XLCWMLSXXLHIGI-AUCVXZHOSA-N	400.283	3.938	30	40	HHEB	
CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)cc3)n2N)cc1	3257919	FEKSFKMNZGOIQJ-UHFFFAOYSA-N	406.515	3.559	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1	6477225	WGWQSKXDJTVFJY-UHFFFAOYSA-N	400.548	3.893	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1	6907606	VXTYRHXGABWQSS-HNNXBMFYSA-N	407.499	3.848	30	40	HHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1=O	9296732	WSGRRQLKEMWKRS-UNOMPAQXSA-N	419.868	3.991	30	40	HHEB	biogenic
C[C@H](O)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1	13750047	DGUCWWLRYYQDKY-YYSWSUMISA-N	417.918	3.681	30	40	HHEB	
O=C1Nc2ccccc2/C1=N/N=C/c1cc(Br)c(O)c(Br)c1	16524104	WPUZOTSRLANZQW-CNHKJKLMSA-N	423.064	3.693	30	40	HHEB	
C=CCN1CCN(C(=O)CC)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	19498904	DJLMXLGHBXCRNN-JOCHJYFZSA-N	406.526	3.788	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@H]2c1ccc(O)cc1	20635512	IVJCRAKBLOZTMT-SFHVURJKSA-N	419.529	3.955	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	59415293	WXTWEPYEQCZEHU-MOHLLJBMSA-N	424.585	3.644	30	40	HHEB	biogenic
COC(=O)C[C@H](c1ccc(C#N)cc1)c1c(O)n[nH]c1Cc1cc(F)c(F)cc1F	96223620	BXDLMIATEQKHCK-CQSZACIVSA-N	415.371	3.690	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(C)cc2)n(C)c1=O	97954235	IRPDYEVQQWUKNS-GOSISDBHSA-N	423.561	3.963	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1	102858543	OJMGOLHPPPOZAZ-YDJIHCHBSA-N	415.405	3.925	30	40	HHEB	
C=CCOC(=O)[C@H]1[C@H]2NC(=S)N(c3ccccc3)[C@@]1(C)Oc1ccc(OC)cc12	106549919	OODAULFPIFHSNS-DXIQSLLYSA-N	410.495	3.585	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C(C)C)CC1	257245772	IQZMXADUKZJNKF-UHFFFAOYSA-N	405.542	3.858	30	40	HHEB	
Cc1nnc(S)n1/N=C/c1c(C)n(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	408858781	PMPVXEISLSNPEE-SRZZPIQSSA-N	406.471	3.977	30	40	HHEB	
N=C(N/N=C/c1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12)N[N+](=O)[O-]	408973898	CGHLTGKVHUXWGY-ODCIPOBUSA-N	405.245	3.636	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1	409342900	HAXIRCGAVGKYOE-QGOAFFKASA-N	400.500	3.546	30	40	HHEB	
COc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(C#N)cc4)nnc23)cc1	6781234	FLXMNIYKCGSCRJ-UHFFFAOYSA-N	407.433	3.640	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19446439	MJQLFJHFDSGXGB-HSZRJFAPSA-N	405.542	3.810	30	40	HHEB	
N#Cc1ccc(NC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1	28989279	DUWDBSTTZWAMFA-UHFFFAOYSA-N	404.392	3.807	30	40	HHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccccc2C#N)c(Br)c1	33659994	HNSUJOJAHSWUQW-SSDVNMTOSA-N	417.332	3.718	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	37106672	MAZBKMILEUITCK-ATZDWAIDSA-N	400.475	3.700	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1	58823322	LIZBVSPWFHYBER-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
O=C1/C(=C\c2ccc(N3CCOCC3)cc2)COc2ccc(Br)cc21	96973227	DWWIOBHJDAZOJO-PTNGSMBKSA-N	400.272	3.944	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973555	RIMRPQJDUWTNAC-RORWIDQYSA-N	416.524	3.685	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1	253591527	ODGDPKSKPLDIHZ-YQOVMPOYSA-N	424.566	3.513	30	40	HHEB	
CCOc1cc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)ccc1OC	408727085	YGCSJZYMARRORZ-DHRITJCHSA-N	400.434	3.976	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409065305	HMKISJINIFEWJT-LICLKQGHSA-N	414.820	3.593	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OC)c1O	409128353	FEFDHNBTYXBDDF-GZTJUZNOSA-N	422.506	3.577	30	40	HHEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1CN1CCCC1	2262829	ITRRXRUPEHMBOX-LGJNPRDNSA-N	415.497	3.673	30	40	HHEB	
CN1C(=O)/C(=C/c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)SC1=S	2413039	FQJJPFGDAFCWCP-ATVHPVEESA-N	424.551	3.836	30	40	HHEB	
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)NCC#Cc2cccc(C(F)(F)F)c2)C1	12986784	PXMBESLHOBYWSD-INIZCTEOSA-N	410.436	3.820	30	40	HHEB	
COc1cccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC	18197649	RCLXBMLTNAGKJS-BUXKBTBVSA-N	408.483	3.773	30	40	HHEB	
C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	21192248	RESNZHPUOZTIAD-UHAXAAPQSA-N	402.560	3.544	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213862	DGHZLDFYBBEGLN-FHWLQOOXSA-N	420.328	3.935	30	40	HHEB	
C=CCN(c1cccc(OC)c1)S(=O)(=O)c1ccc(OC)c(Br)c1	224877209	UEVMYAVNIMNXSO-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
CC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)c(C#N)c1	225771206	FFEDHDHMQSSDFF-UHFFFAOYSA-N	409.442	3.941	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	253579639	ZWMKUVFQSLIGAV-RHNNDTHLSA-N	417.421	3.550	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1	2660781	IFOGKTNXVCLEEZ-JOCHJYFZSA-N	420.542	3.535	30	40	HHEB	
N#Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2Br)n[nH]1	3380986	FANLQYWWBXGNJO-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1	9271011	STYBEVPPYICBFS-JBCNATCCSA-N	422.456	3.945	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)cc2Cl)c2ccccc21	18201139	ZPZNUNFFIQLICK-CYBMUJFWSA-N	412.232	3.535	30	40	HHEB	
CCOC(=O)[C@]1(CCC#N)CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	18210967	NCODQPOCODSRBN-SAGAUJLNSA-N	403.395	3.698	30	40	HHEB	
N#Cc1ccc(NCCNC(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)nc1	24931183	XTFATTZFUAJXEE-UHFFFAOYSA-N	422.492	3.707	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@@H]6[C@H]34)CC2)c1	100773159	JMGOFRBCTALPQQ-XUNBJKGLSA-N	424.585	3.642	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	169690719	GTEDFCAJNSRIDG-RXZVOPBTSA-N	418.449	3.654	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1cc(C)ccc1C	408910819	LMAAFWHLPFRKPP-RVFNTIOESA-N	409.511	3.791	30	40	HHEB	
COc1cc(/C=N/O)cc(Br)c1OS(=O)(=O)c1ccc(Cl)cc1	409066192	KJAAWGIBDFHUIE-CAOOACKPSA-N	420.668	3.687	30	40	HHEB	
Cc1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccnc1	3293532	GPOOWTJDCJBNOC-JOCHJYFZSA-N	420.542	3.784	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccccc2)ccc1O	4541150	CXIAWRYTBKDZQJ-HXUWFJFHSA-N	405.406	3.772	30	40	HHEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	5326749	PJTGKILARJACHO-UHFFFAOYSA-N	405.863	3.644	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1	7171915	YDKCNOBTAVCXIX-LBPRGKRZSA-N	401.442	3.924	30	40	HHEB	
COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1	8023661	RBMHFILJQLTJPZ-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CC=C(c3ccccc3)CC2)n(C[C@@H]2CCCO2)c1C	8377435	GLGOLSSAKSJCLI-QFIPXVFZSA-N	418.541	3.883	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1	18198607	NEDMBSLMSXXVJF-FQEVSTJZSA-N	419.510	3.996	30	40	HHEB	
COc1cccc(-c2c(C#N)c(N)nc3c2CN(Cc2ccccc2)CC3)c1OC	19014892	JWFLFCCMWBIVBY-UHFFFAOYSA-N	400.482	3.778	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=N/NCc1ccc(OC)c(OC)c1	20195692	FRFZSGKJLPXTDH-LPYMAVHISA-N	403.276	3.602	30	40	HHEB	
COc1cc(/C=N\N2CCN(c3ccccn3)CC2)ccc1OCc1ccccc1	31841312	XILOWLXOFRBKKY-ITYLOYPMSA-N	402.498	3.825	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(Cl)cc2)cc1	102798650	HDONFKKYDJGPIR-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
O=C(C1=C(C(F)(F)F)NC(=S)N[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	102904760	BBSXZQIECKYMRH-CQSZACIVSA-N	407.373	3.813	30	40	HHEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)cc(Br)c1O	409101638	PZSLWYODIMKBQD-OMCISZLKSA-N	416.029	3.666	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	409338312	HQQZOKNPSDGYCG-AEFFLSMTSA-N	400.548	3.830	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1	102873895	QPWSWOKURGEOSP-JBCNATCCSA-N	409.482	3.634	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C1=O	981420	UKHYJIUHMIRKHJ-XDHOZWIPSA-N	408.479	3.859	30	40	HHEB	
CCCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CC(C)(C)OC3)CC1	13511760	ZSIPCRLUXDSPFR-UHFFFAOYSA-N	412.578	3.842	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc(OC)cc1	4816084	MUPYDVUEANJCPJ-UHFFFAOYSA-N	406.511	3.821	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O	16903077	NVWOUTJNJBQBIU-PMACEKPBSA-N	419.525	3.595	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C	17138717	LSTMSMOZSLBELZ-NRFANRHFSA-N	408.498	3.534	30	40	HHEB	
C=C(Cl)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccccc1	9549478	KTJLJSAMVCPRBW-UHFFFAOYSA-N	408.907	3.664	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1	5323274	WKTFTNJUFSZQPZ-OYHNWAKOSA-N	402.454	3.711	30	40	HHEB	
C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)N4CCCC4)cc3)c(=O)c2c1	20731576	ROWCRGREWKKRDK-UHFFFAOYSA-N	403.482	3.885	30	40	HHEB	
O=C(C[n+]1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(OC(F)F)cc1	3301978	ZVWWDGNOMFMFIV-UHFFFAOYSA-O	414.388	3.713	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(C#N)cc2)c1	6376201	CYWACGWMSMRJBK-UHFFFAOYSA-N	415.515	3.628	30	40	HHEB	
C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1	13845665	LDFOFGHSVWJREO-UHFFFAOYSA-N	416.547	3.593	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1C	24081142	PPLUILXNHILXPD-JOCHJYFZSA-N	422.525	3.842	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4F)CC3)c2C#N)C1	35500479	WTFLBXIHCXYIDB-OAHLLOKOSA-N	412.534	3.644	30	40	HHEB	
COc1cc(C)ccc1OC/C(O)=N/S(=O)(=O)c1ccc(Br)s1	95352914	NKSOHNHUTUMMEV-UHFFFAOYSA-N	420.306	3.552	30	40	HHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(F)cc2)n(C)c1=O	96019485	VWFQJTXHMCVHLK-UHFFFAOYSA-N	413.497	3.548	30	40	HHEB	
CCOc1cc(/C=N/n2c(C)nnc2S)ccc1OCc1ccc([N+](=O)[O-])cc1	408877095	SRASVNFNFJRYPD-RGVLZGJSSA-N	413.459	3.643	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1cccc(F)c1	408892718	CAEYLSXYRFBJQN-FOKLQQMPSA-N	410.361	3.803	30	40	HHEB	
C(#CCN1CC[C@@H](n2ncc3ccccc32)C1)CN1CC[C@H](n2ncc3ccccc32)C1	556500593	JYMKHHIVWDNGLZ-PSWAGMNNSA-N	424.552	3.583	30	40	HHEB	
COc1c(CN2CCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C	585295265	SEUUTSXEUMNKJN-KRWDZBQOSA-N	409.519	3.541	30	40	HHEB	
CCOc1ccccc1Nc1nnc(SCC(=O)NC2(C#N)CCCC2)s1	4843444	YTIIMTFGOWTSJP-UHFFFAOYSA-N	403.533	3.725	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3sc(C)c(C)c3C#N)C2)s1	12899781	LJWADYNKRAVXFE-CQSZACIVSA-N	423.585	3.646	30	40	HHEB	
O=C1/C(=C/NCc2cccs2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21	20575644	UPFAPNANEXCGAC-ATVHPVEESA-N	416.549	3.974	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102523346	JPXBJDFNPMAQJM-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1	102701941	YQFZAIUPLRFKOM-XSAFGROZSA-N	412.964	3.522	30	40	HHEB	
COc1ccc(C(=O)/C=C/c2cc(I)c(O)c(OC)c2)cc1	408673837	XTWVEGNBRXLCFR-FPYGCLRLSA-N	410.207	3.910	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2)C1=O	408804827	BPUVHZHUHHTEPS-RCCKNPSSSA-N	410.429	3.827	30	40	HHEB	
C=CCOc1c(CC=C)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OCC	409350899	UVVLMOQRKVGBAT-UHFFFAOYSA-N	405.454	3.676	30	40	HHEB	
CCN1C(=O)/C(=C/c2cn(CC(N)=O)c3ccccc23)SC1=Nc1ccccc1	409387033	YWZZQADLJOWOLK-PNVGRYOSSA-N	404.495	3.751	30	40	HHEB	
COc1ccc(C(=O)Nc2sc(C(=O)N3CCCCC3)c(C)c2C#N)cc1OC	872057	KGKSJNYCRODDBS-UHFFFAOYSA-N	413.499	3.824	30	40	HHEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1	6878316	OJBAJIAFQZUPON-UHFFFAOYSA-N	424.555	3.903	30	40	HHEB	
CCOc1ccc(OC/C(O)=N/c2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1	22297032	PTSPLJVLWHQAIP-HUUCEWRRSA-N	405.520	3.818	30	40	HHEB	
O=S1OC[C@@H]2[C@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100066749	RDYMFSUJUZBWLH-BRZMKDEISA-N	406.929	3.690	30	40	HHEB	in-vitro
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)S(=O)(=O)c1ccc(Cl)cc1	10537087	VHWSNVFPOPVKFE-UHFFFAOYSA-N	419.890	3.776	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@@H](C)C(=O)N2CCc3ccccc32)c1C#N	10711633	DHLBIMXIHLKXHT-ZDUSSCGKSA-N	407.495	3.687	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1	2503513	GYZJYMVWCPRJLU-IBGZPJMESA-N	400.500	3.853	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1	13722934	GTBNPFYKLZGQDX-NRFANRHFSA-N	403.482	3.698	30	40	HHEB	
CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	4795145	QVAVBSCRVUQKMI-SLDJAQPHSA-N	410.565	3.668	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccc(C)cc1	4814805	FYOYMOVCCWYQIO-UHFFFAOYSA-N	412.544	3.899	30	40	HHEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(C(=O)c3cccs3)CC2)c2ccccc21	7899879	LTDVLGWVXHIFLZ-CMDGGOBGSA-N	418.522	3.614	30	40	HHEB	
COC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218225167	AKNYKZKIJMYCMC-QYZOEREBSA-N	420.328	3.854	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	222246803	JKQPECWDYAOZKA-PCEPVIETSA-N	417.421	3.550	30	40	HHEB	
Cc1noc(C)c1C(=O)N1CCC[C@@]2(CCCN2Cc2ccc(F)cc2C#N)CC1	585100102	FTNNJMNHRIPLOD-HSZRJFAPSA-N	410.493	3.963	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2C#N)c(OC)c1	6205740	GFVAQOCKFSXGDP-FOKLQQMPSA-N	402.907	3.617	30	40	HHEB	
O=c1[nH]c2ccc(/N=C/c3cc(Br)cc(Br)c3O)cc2[nH]1	1445301	YMLXBLPLTAZQBK-UBKPWBPPSA-N	411.053	3.837	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1	20394360	GVGUKNIQMIQROF-QFIPXVFZSA-N	422.525	3.959	30	40	HHEB	
C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21	2478965	NLBFBPZKAHSAIZ-HXUWFJFHSA-N	400.272	3.751	30	40	HHEB	
CC(C)(C)c1cc[n+](CC(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1	3371142	YRZTUMSBPQNKLX-UHFFFAOYSA-O	422.471	3.766	30	40	HHEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2Br)cc1)S(C)(=O)=O	6175043	KGGJDYMYUAJGFV-UHFFFAOYSA-N	409.305	3.653	30	40	HHEB	
Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1	9256799	ACLBEDYEOLQRBV-KRWDZBQOSA-N	400.548	3.596	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N\S(=O)(=O)c1ccccc1	12438235	RSFBCEDIGLWNTP-IVTNFPRSSA-N	423.519	3.916	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1	17138614	HNUCEVOYYOJETJ-QUCCMNQESA-N	411.429	3.592	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CN2CCN(Cc3ccc(Cl)cc3)CC2)cc1	25407901	LRVBLVSNZRFNPG-UHFFFAOYSA-N	410.949	3.713	30	40	HHEB	
COc1ccccc1N1CCN(c2oc(COc3ccccc3C)nc2C#N)CC1	27664631	PMKUIGGUCYPIDF-UHFFFAOYSA-N	404.470	3.769	30	40	HHEB	
CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O	33929028	PSZLSWIRGPJCIQ-MDYBQJBMSA-N	400.435	3.978	30	40	HHEB	
N#Cc1cccc(NC(=O)N2CCC[C@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)c1	95999052	YGSJHVVZWBKTMW-KRWDZBQOSA-N	406.490	3.822	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Br)cc3)o1)[C@H]1C=C[C@H]2C1	105508846	XMBHGPXPQREXCC-BBMQJAGTSA-N	411.255	3.850	30	40	HHEB	
C=CCNC(=O)CSc1nnc(CSc2nc3ccccc3s2)n1CC	3295600	DNZSFLIOANYYMF-UHFFFAOYSA-N	405.574	3.594	30	40	HHEB	
CCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1OC	3406584	QGWPXEYOOUXPQK-CQSZACIVSA-N	407.499	3.965	30	40	HHEB	
C=CCNC(=O)[C@@H](C)Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1	7207339	GEDVXMDWMDNWJL-JKSUJKDBSA-N	417.554	3.736	30	40	HHEB	
COc1ccc(OC)c(N/C(=N/C(=O)c2ccc(F)cc2)Nc2nc(C)cc(C)n2)c1	9383222	YWQHQQGJNLOXNQ-UHFFFAOYSA-N	423.448	3.970	30	40	HHEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1	12416235	HJECZIZLOJKVJV-LMMKCTJWSA-N	416.481	3.594	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2ccc(F)cc2)n(C[C@@H]2CCCO2)c1C	14236244	BUJQFBGKUBHXHP-PXNSSMCTSA-N	412.509	3.926	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1	20171502	LQTGBYRXOJHDFC-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32506834	JEFQMZIPFGKPEU-HTSCIXTASA-N	406.573	3.567	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635370	JISGCGHHNWWYQG-VTNSMKTPSA-N	421.371	3.641	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@@H](C)c1nc(-c2ccc(F)cc2)no1	58172410	GKTPMEDAFVLJRU-LBPRGKRZSA-N	405.389	3.931	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC)c(I)c2)C1=O	409065775	NDEDAPACBQUGEV-UKTHLTGXSA-N	415.252	3.912	30	40	HHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)S2)cc1	4544510	DWTMLYTXNCKLHD-CAOOACKPSA-N	413.411	3.614	30	40	HHEB	
Cc1cccc(NC(=O)CNC(=O)COc2ccc(-c3ccc(C#N)cc3)cc2)c1C	6409285	MUIGNCQPGCGGGH-UHFFFAOYSA-N	413.477	3.976	30	40	HHEB	aggregator
Cc1csc([C@H](C#N)C(=O)COC(=O)CSc2nc3ccccc3s2)n1	6606125	LGBCFZJFLQTTGB-LLVKDONJSA-N	403.510	3.573	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(N(C)C)cc2)nc2ccccc2c1=O	6623117	DQNSBSUTLRYRJN-OAHLLOKOSA-N	408.527	3.768	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)s1	8904745	UPDYHGSEBMZBBY-SFHVURJKSA-N	422.510	3.625	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccccc3Cl)c(C)cc2=O)s1	9313787	BSXSXTYLDSABCO-UHFFFAOYSA-N	419.919	3.576	30	40	HHEB	
Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@H](c3ccco3)CC1=O)N2	18200649	RCSAHTKOJACGDR-GTNSWQLSSA-N	415.375	3.888	30	40	HHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)cc1	20264517	DWWNAJLHAKLMEY-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
CNc1nnc(SCC(=O)Nc2c(C#N)c3c(n2-c2ccccc2)CCCC3)s1	24570163	IIENZZGFOUPOLI-UHFFFAOYSA-N	424.555	3.852	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(C(N)=O)cc3)c(=O)oc2c1	32101524	KRFURJNDLZCTMH-UHFFFAOYSA-N	420.465	3.727	30	40	HHEB	
N#Cc1c(-c2ccc3c(c2)OCO3)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3	101386879	KPFMQUKQOIJYKE-UHFFFAOYSA-N	413.433	3.619	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	101651803	ZAKYRWDOURFLLD-QLYXXIJNSA-N	408.417	3.653	30	40	HHEB	
CCCNS(=O)(=O)c1ccc(CCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	222872791	XSUPAUOYWIGOAK-UHFFFAOYSA-N	411.527	3.501	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225089766	DFMCLELPBMMDMC-UHFFFAOYSA-N	424.862	3.725	30	40	HHEB	
COC[C@]1(C#N)[C@@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242581650	OAHMHSUIDGBJIW-RCCFBDPRSA-N	406.301	3.545	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC	409068843	JFWLLLDSTJPPJB-XMHGGMMESA-N	420.465	3.879	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1Cl	409216787	OLYBLDZCNXIQJK-WJDWOHSUSA-N	408.907	3.810	30	40	HHEB	
N#Cc1cccc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c1	2656469	IEDZQLXKZAZCMD-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
CCOC(=O)C1=CNc2ccccc2N/C1=N\C(=O)c1ccc(Br)o1	4079725	VYEJJIRQXQEBHA-UHFFFAOYSA-N	404.220	3.565	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)c(C)c1	5027668	MPQWHZFRWIOHKY-NRFANRHFSA-N	424.497	3.794	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1	5448642	IXAAYIFEIVNVJS-OAQYLSRUSA-N	414.417	3.589	30	40	HHEB	
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(N(C)C)cc1	5931590	URGGXVJUZUCVMH-KRWDZBQOSA-N	408.527	3.679	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccco1	12421090	QQBISMRLEZFYRD-UHFFFAOYSA-N	412.471	3.593	30	40	HHEB	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)c1	15674144	LJZZSIJCFKQNHB-MSOLQXFVSA-N	414.387	3.935	30	40	HHEB	biogenic,in-vitro
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(F)c1	20150212	OPPSDIZZIJYYMK-HXUWFJFHSA-N	408.429	3.712	30	40	HHEB	
N#CC1(NC(=O)Cc2cc3c(cc2Br)OCCO3)CCCCCCC1	79071748	OMQWUCKHEKXPRC-UHFFFAOYSA-N	407.308	3.886	30	40	HHEB	
COC(=O)c1ccc(/N=C2/S/C(=C/c3cc(OC)ccc3OC)C(=O)N2C)cc1	100299897	WLOJUUNKVLEREQ-QLHXNQQISA-N	412.467	3.724	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2cccc3ccccc23)S(C)(=O)=O)c1	408607524	MSQQGGOYEJFGFM-UHFFFAOYSA-N	410.495	3.809	30	40	HHEB	
CCN1C(=O)[C@H](Cc2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(OC)cc1	409145574	OPCPIEOTCVSENM-XJUMHSELSA-N	414.483	3.627	30	40	HHEB	
COC(=O)COc1c(Cl)cc(/C=N/Nc2nc3ccccc3s2)cc1OC	6441191	QPCLAYSFZDCZOU-AWQFTUOYSA-N	405.863	3.956	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)c1	8844463	AGMNQDSKNVVXDN-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)ccc2n1-c1ccccc1	10992659	UJGVLNJZGOLJAG-FYSMJZIKSA-N	418.497	3.934	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(F)cc3)n2)cc1	223689807	WPYDBDLLHNWRBQ-UHFFFAOYSA-N	424.457	3.727	30	40	HHEB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409100392	VPKREGNDEGYECT-YFEUJDIGSA-N	409.467	3.564	30	40	HHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2	409279908	IZQUELNYXNFEJK-UHFFFAOYSA-N	414.259	3.893	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(C)cc1	409361844	RMSNAODHJWKWJB-UHFFFAOYSA-N	415.449	3.880	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccnc2)c(OC)c1	5445647	RRRNQZZIVPWYJI-NRFANRHFSA-N	416.433	3.882	30	40	HHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(F)cc2)=C(O)C(=O)N1c1cc(C)on1	5800523	HZVSSRCYFQNUHP-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1	6732479	VXHMGRCGAGFCMZ-NRFANRHFSA-N	416.437	3.704	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c1	18197651	GTXVLWKXBVIJPX-ODXCJYRJSA-N	408.483	3.773	30	40	HHEB	
COc1ccc(OC)c(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1	35288627	UTILZYHIPSEJAT-UHFFFAOYSA-N	423.450	3.583	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccc(C)cc2)S(C)(=O)=O)cc1	408679114	IKMYNXITSZDOPX-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2cccc(O)c2)[nH]1	408975213	JGOHCMNUZLDYFK-BGHCKBSUSA-N	421.480	3.707	30	40	HHEB	
FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(I)o1	409038238	OWKAEWKWTKVYOU-YPEHOIGNSA-N	404.023	3.598	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(OC)cc1	409236799	HFQZTJAGNSDBSZ-QLHXNQQISA-N	412.467	3.783	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=S)N(CC=C)C2=O)cc1OC	409338124	DMCGHZRZJLQEKM-GXDHUFHOSA-N	424.341	3.857	30	40	HHEB	
CCN(CC)[C@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1	29787634	XGENHCVRUQHNSG-RBNVVWFDSA-N	407.514	3.810	30	40	HHEB	
CCOc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccccc3)[C@]2(O)c2ccccc2)cc1	102519429	JTECMHGRDGPSFT-NKLSIUMESA-N	415.445	3.816	30	40	HHEB	
C=CCn1nnnc1NCc1ccc(OCc2c(F)cccc2Cl)c(OC)c1	7602039	HIRCPDRENUAKHO-UHFFFAOYSA-N	403.845	3.851	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	2899416	PLZDZTUIRQTJFI-QGOAFFKASA-N	406.438	3.625	30	40	HHEB	
Cc1ccc(/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1I	705152	GCQUCPXHPCZVOZ-REZTVBANSA-N	410.167	3.987	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)n1	9591082	CUTCJUSZYHJMLC-HNNXBMFYSA-N	423.450	3.639	30	40	HHEB	
N#CCn1cc(/C=C2\C(=O)N=C(O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	8739282	CSLGZRJQAJFRNX-GZTJUZNOSA-N	404.813	3.689	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1)c1cc2ccccc2o1	13041799	CCERUIOKKNULAJ-UHFFFAOYSA-N	411.483	3.936	30	40	HHEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H](c1ccccc1)N1CCCC1	13022522	WJLGAZPTRLUQMF-WIYYLYMNSA-N	415.497	3.659	30	40	HHEB	
COc1ccc2ccccc2c1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4714578	GFZHNOUHVDIKAT-LFVJCYFKSA-N	417.517	3.680	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(-c4c(C)cc(C)cc4O)n[nH]c3C(=O)N2CCO)cc1	6743269	DABGCUASXPNJJT-QHCPKHFHSA-N	419.481	3.501	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	245229046	LUCZYDVMLBBAGU-LCHWMHPFSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1	12418391	MRFJEMBZVOEEKE-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
N#C/N=C(\Nc1ccccc1Cl)S[C@@H]1CC(=O)N(c2ccc(C#N)cc2)C1=O	113563833	QBGHJDWMYRZFHL-MRXNPFEDSA-N	409.858	3.526	30	40	HHEB	
COc1cc(/C=C/C(=O)OCC(=O)c2ccc(OC(F)F)cc2)ccc1OCC#N	3375225	JFCXSRZXYVXOQG-YCRREMRBSA-N	417.364	3.638	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC	5875813	DPQLIJBLLLEKMZ-HNEYUBDGSA-N	419.499	3.810	30	40	HHEB	
N#CCCN(C(=O)CSc1nnnn1C1CCCCC1)c1cccc(Cl)c1	13019950	SMKFUHNFFVSXRP-UHFFFAOYSA-N	404.927	3.871	30	40	HHEB	
C=C(C)C/N=C(\S)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	13597943	HYZQZAZXEYBCKW-UHFFFAOYSA-N	413.528	3.704	30	40	HHEB	
N#Cc1c(-c2ccco2)nc2n(c1=O)CN(c1ccc(Br)cc1)CS2	13692254	BCNJMSOYPQZXRW-UHFFFAOYSA-N	415.272	3.665	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C)o1	19973956	TXYAINIHTLZWTG-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
Cc1ccc2nc([C@H]3CCCN(C(=O)CCc4c(C)nn(CCC#N)c4C)C3)[nH]c2c1	58198352	UILZJHWLNSUQCH-IBGZPJMESA-N	418.545	3.937	30	40	HHEB	
COCCCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1	100375156	WCFBJPSLLFMDOX-COPMAWBXSA-N	411.527	3.992	30	40	HHEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1	408567621	HAHVJMVEXYSVPJ-FQEVSTJZSA-N	424.482	3.706	30	40	HHEB	
COc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCc1ccccc1C#N	408742925	UEDACHWRFYHNHJ-VULFUBBASA-N	411.417	3.776	30	40	HHEB	
C#CCOc1c(Br)cc(-c2c(C#N)c(N)nc3c2CCCC3)cc1OC	408813393	PLFYVNGVYCAQKV-UHFFFAOYSA-N	412.287	3.864	30	40	HHEB	
N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccccc3F)C2=O)cc1	102764311	YJUDYOPKUHFMAL-FDFHNCONSA-N	413.408	3.748	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCCc3cccc(F)c32)n(C[C@H]2CCCO2)c1C	22846869	QNXNHYISJNSVDX-GOSISDBHSA-N	410.493	3.686	30	40	HHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@H](C)C(=O)O)cc3)S2)cc1	12411696	SCRGUMVRAYZVFB-FDIDITGRSA-N	412.467	3.829	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)c1	108866777	UPQSWPZXFOYVNI-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1	3216681	WIGZPKQDGMTVNO-GOSISDBHSA-N	422.510	3.618	30	40	HHEB	
C=CCc1cc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc(OC)c1O	100755996	DEDDHPQHZUKXLZ-WIYYLYMNSA-N	406.530	3.781	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	6149715	CTFOSDYBIGIEHS-LJQANCHMSA-N	410.426	3.982	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	6238864	DNBIRDLPWFBAIM-IBGZPJMESA-N	415.873	3.963	30	40	HHEB	
CCOC(=O)COc1cc(/C=C2/SC(=Nc3ccccc3)NC2=O)ccc1OC	409216956	QASVOUHNPMCNHT-LDADJPATSA-N	412.467	3.529	30	40	HHEB	
C=C(C)COc1cccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3OC)no2)c1	219794308	LQICFLKHIUBDKB-UHFFFAOYSA-N	423.469	3.981	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c(C#N)c1C	14595992	RYUQUFPRJGLUCU-UHFFFAOYSA-N	423.947	3.927	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3C)cc21	9171343	HNGIWKMTYNRTIK-UHFFFAOYSA-N	418.490	3.873	30	40	HHEB	
CCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccc(Cl)cc1	40114138	PDPYFCTXSDNUMA-UHFFFAOYSA-N	411.878	3.531	30	40	HHEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN(C)C)cc1	20228064	ZPZGPMGYFYOFNL-OAQYLSRUSA-N	408.498	3.614	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1	50590691	JATXSCKWVHMQJM-UHFFFAOYSA-N	408.483	3.633	30	40	HHEB	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OC	3585729	YTVOQXOJTKBBEY-AWEZNQCLSA-N	413.543	3.832	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1F	4736451	HVVPOSKTDAYXPO-JTQLQIEISA-N	404.496	3.549	30	40	HHEB	
COc1ccc([C@@H](/N=C/N(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC	12413886	GUAYTNUHICKPRM-FDCKDHBTSA-N	409.486	3.949	30	40	HHEB	
C[C@@]12CCC(=O)N1[C@@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2	12921084	BDTJSXBMMAKPPW-KOJDKOHJSA-N	409.964	3.747	30	40	HHEB	
N#Cc1ccsc1NC(=O)CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1	14237532	ZXKQIXODBXHALX-UHFFFAOYSA-N	417.556	3.756	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1	40080526	XPONAVMTKOMNAN-UHFFFAOYSA-N	421.844	3.903	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	100237148	SELYMCAUSVIPHV-MVTDEIHGSA-N	415.287	3.545	30	40	HHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3[C@H]3O[C@@]132	100774626	COACIYPSALVTGG-QRVDSWHNSA-N	408.542	3.825	30	40	HHEB	biogenic
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3cccs3)C(=O)N2CC)cc1	100974306	RAELYXDSJSUXQF-MPOVVXLQSA-N	406.554	3.992	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)cc1	408625455	VFUXYIXAGCRMET-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccccc2)C1=O	409066819	OBTZRALJPWOBLF-QGOAFFKASA-N	424.478	3.935	30	40	HHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1OC	3206291	WCRXHTVYBYBHAZ-IBGZPJMESA-N	400.500	3.723	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(F)c1	12632019	CIINWOTUKGZUTK-YZNZPZSRSA-N	415.446	3.504	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccccc3C(N)=O)c(=O)oc2c1C	12893115	MWTHYYFMKGXPMO-UHFFFAOYSA-N	420.465	3.645	30	40	HHEB	biogenic
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@@H]2c1ccc(-c2ccccc2)cc1	18200421	RXZQCXSQLCTWGA-LJQANCHMSA-N	413.477	3.931	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635341	XFHLFYSFOJOSLS-IIZPDRCKSA-N	421.371	3.641	30	40	HHEB	
CCNC(=O)[C@@H](C)Sc1nc(C)c(C(=O)N(CC)CC)c(-c2ccco2)c1C#N	32741885	XYRITAPRMLLNRG-CQSZACIVSA-N	414.531	3.620	30	40	HHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)ccc1OCC(=O)O	38361146	DYTCZQAFCXBDFJ-ZIKOHYJISA-N	412.467	3.701	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1C	102806325	FXJKDLDXOVGMBW-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531385105	SUQWCLUIZZWAJH-OEAKJJBVSA-N	400.394	3.863	30	40	HHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1	102745771	XSJOBAUKOUNIAK-WOOAAIBNSA-N	422.872	3.697	30	40	HHEB	
CCOC(=O)/C(=N\Nc1cccc(Cl)c1)Sc1nnnn1-c1ccc(C)cc1	33345262	VEOOCUQEWHQPGM-LTGZKZEYSA-N	416.894	3.705	30	40	HHEB	
Cc1ccccc1OCc1nc(C#N)c(NC[C@H](c2ccccc2)N2CCOCC2)o1	27794474	LASIQHPRZOWHSS-OAQYLSRUSA-N	418.497	3.919	30	40	HHEB	
C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccccc1O)c1ccccc1	13550973	IBNYNKGIOIQPPU-UQDLVMFPSA-N	412.449	3.925	30	40	HHEB	
COc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c(OC)c1	13770945	FOLPDQNELGRRJC-UHFFFAOYSA-O	412.897	3.698	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(O)cc2)C1=O	409053859	RCMPTYBEBCOXOH-ATVHPVEESA-N	409.463	3.562	30	40	HHEB	
Cc1ccc(NC(=O)c2nc[nH]c2/N=C2\SC[C@@](C)(O)N2c2ccccc2)cc1	5800768	BVHRUJINJGFAJZ-VUSVCRIZSA-N	407.499	3.920	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C1=O	409138613	FLGFVXAHDQAVIF-ZECSTPGPSA-N	409.280	3.714	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccccc3C)c3ccccc32)CC1	16682758	HWFPIQJYKRRXHM-LVWGJNHUSA-N	405.498	3.695	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)oc1N1CCCCC1	12421192	IECMDYGGITWHDX-UHFFFAOYSA-N	414.531	3.768	30	40	HHEB	
CCOc1ccc(/C=N\Nc2cnn(Cc3ccccc3)c(=O)c2Cl)cc1OC	31854527	UQKDGYYPOLILRR-FMCGGJTJSA-N	412.877	3.798	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(C)cc1	102434711	ZTOQDOAFDUSVLF-JBCNATCCSA-N	409.482	3.770	30	40	HHEB	
COc1ccc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc1	4733855	UNBYFEHHBDAWJE-KEBDBYFISA-N	411.263	3.734	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)c(C)c2)CC1=O	33320901	XRYJUVBFGFECFD-WOJBJXKFSA-N	419.525	3.595	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)N(CCC(=O)O)C2=O)cc1	409104069	ILHGUGMMMDEOIM-WOJGMQOQSA-N	424.503	3.813	30	40	HHEB	
Cc1cc(C)n(-c2nc(N/N=C/c3ccccn3)nc(Nc3ccc(Cl)cc3)n2)n1	17092019	GUZROCZGARJCQG-FSJBWODESA-N	419.880	3.912	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)cc1I	225016310	NGJWRKCJCJOCEG-UHFFFAOYSA-N	420.250	3.768	30	40	HHEB	
O=C(/C=C/c1ccccc1F)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	13059533	CSKBBKLWTCRRAV-OUKQBFOZSA-N	415.490	3.728	30	40	HHEB	
Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1C	20394464	NTGRRDGHAHXCOW-JEBJBBSMSA-N	411.483	3.592	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1nccs1	100849179	BHENOCSFEXRMKP-NGFMMCKOSA-N	406.920	3.943	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2ccccc2O)[C@H]1N(O)C(=O)NC1CCCCC1	4795018	XPNSTXAUTOYQKA-DORSJAEJSA-N	422.576	3.898	30	40	HHEB	
C=CCN1C(=S)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1	5296696	ZGBKICGHFQEECG-FQEVSTJZSA-N	423.538	3.992	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1	6187955	ZVENKOMLDUDXOH-MRJHHRETSA-N	424.497	3.526	30	40	HHEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(C)cc2)=C(C(C)=O)S3)cc1	9737578	FUGPMPBFWWSFQE-UHFFFAOYSA-N	420.494	3.810	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3)o2)cc1	12421038	XOJGVFDEGHSOGU-UHFFFAOYSA-N	410.499	3.856	30	40	HHEB	
CCOc1ccc(C(=O)CCC(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	12901035	BMHVWQPPPHCIMJ-UHFFFAOYSA-N	419.525	3.654	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1	13713804	SVRRKGZBUYITPD-FQEVSTJZSA-N	402.516	3.743	30	40	HHEB	
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3ccccc3)C(=O)N2CC)cc1	13843761	NUAJRMVVYWKFFU-PTPABZONSA-N	400.525	3.930	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(O)c2)cc1	27988029	GHVVGAMKYQDZSM-FQEVSTJZSA-N	420.421	3.870	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(CC)cccc1CC	32508038	BSFLQTRVYQUBHR-VCASGEJDSA-N	408.589	3.603	30	40	HHEB	
N#Cc1ccccc1N1CCCN(C(=O)c2cc(Cl)c3c(c2)OCCCO3)CC1	46850470	YHMXOJWPNAZBKQ-UHFFFAOYSA-N	411.889	3.725	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@@H](C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1	100975272	IRFVOVXYICBEAQ-ATQAJOFPSA-N	404.513	3.607	30	40	HHEB	
CC1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)CC1	102683497	ATUZTACFWZXBQY-NMWGTECJSA-N	410.495	3.671	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)o1	102894994	XCLKRSUZPGJWCL-NHFXJNLRSA-N	421.405	3.574	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccccc1	260561354	CBFVUGVYILKEKJ-IBGZPJMESA-N	412.555	3.936	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC#N	1531382553	CZLFJAZJEYMNNC-WGOQTCKBSA-N	410.433	3.857	30	40	HHEB	
COc1cc(/N=C/c2cc([N+](=O)[O-])cc(OC)c2O)ccc1NC(=O)c1ccco1	102417376	NQMCHVKQVWAKBV-SRZZPIQSSA-N	411.370	3.914	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1	102731434	LRBZJLPVEJTTPP-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1	8389793	VBYXKEFACJKZFA-UHFFFAOYSA-N	412.559	3.847	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@H]2C)n(-c2ccc(F)cc2)c1C	12642682	BTJJHSQWDMJCNV-QGZVFWFLSA-N	405.477	3.922	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)cc1OC	17029284	KNVRRPMBPGDYSC-KSFYIVLOSA-N	402.454	3.711	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)c1	408614334	BAXMVCDMJBAQNX-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Br)o1	3412503	ZONTWBQIVNBHJI-MRXNPFEDSA-N	409.309	3.646	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccs1	5576812	NEHGCBBCMAIWGZ-HVESIFNPSA-N	404.919	3.775	30	40	HHEB	
O=C(C[C@H](c1ccccc1)C1([N+](=O)[O-])C(=O)c2ccccc2C1=O)c1ccccn1	5604203	IPTCFOUGLSEZCK-GOSISDBHSA-N	400.390	3.533	30	40	HHEB	
COc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(Cl)cc2)c(C#N)c1=O	409198629	IVIPQEPOLMLTAM-FLIBITNWSA-N	407.813	3.635	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2cc(C)ccc21	32090852	AAZDLVVGCMOFFO-QHCPKHFHSA-N	400.413	3.577	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	82051440	WXTWEPYEQCZEHU-WCQONYCWSA-N	424.585	3.644	30	40	HHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	220714180	RCZIXCOJIUODOH-SFHVURJKSA-N	419.934	3.898	30	40	HHEB	
CN1CCN(c2ccc(NC(=O)CC3=C(c4ccc(F)cc4)CCC3=O)cc2)CC1	2037850082	RDLVBQANJKMRIA-UHFFFAOYSA-N	407.489	3.723	30	40	HHEB	
CC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O	4900465	WCGZWKXCFBSISZ-OTRXNDEBSA-N	412.471	3.848	30	40	HHEB	
Cc1cc(C(=O)N2CCN([C@H](C#N)c3ccc(F)cc3)CC2)c2ccc(F)cc2n1	32277523	AFYZKLUAERUYOB-JOCHJYFZSA-N	406.436	3.844	30	40	HHEB	
C=CCN1N=C(SCC(=O)NCc2ccc(C)cc2)N=C(Oc2ccccc2)[C@@H]1C	57401901	KQLIEOYGQVLXKJ-SFHVURJKSA-N	422.554	3.983	30	40	HHEB	
N#Cc1cccc(C(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1	25261181	HMMLYLKWYJUGCG-UHFFFAOYSA-N	413.405	3.890	30	40	HHEB	
N#Cc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	3221706	FPWXQZKENGPEIJ-UHFFFAOYSA-N	403.891	3.639	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Br)cc3)C(=O)NC2=S)cc1	408753904	KYZAYXKFEAZTEO-ANQVYJHKSA-N	416.300	3.524	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	409140140	DXRWLCATDPKFOP-WBIPWDCSSA-N	423.428	3.821	30	40	HHEB	
CSc1cccc(/N=C(\O)COc2coc(CN3CCSCC3)cc2=O)c1	44921734	IYCOPFMOGIUEOC-UHFFFAOYSA-N	406.529	3.578	30	40	HHEB	
CSc1nc(N2CCN(CCc3ccccc3)CC2)c2c(c1C#N)CC(C)(C)OC2	95477498	JLHQZYRSEZULJD-UHFFFAOYSA-N	422.598	3.891	30	40	HHEB	
CCOC(=O)Cn1/c(=N\N=C(/C)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)ccc21	16941666	ULRZNFFEHNKEAX-HPCQOMFASA-N	422.850	3.745	30	40	HHEB	
C=CCc1cc(CN2CCC[C@H](c3cc(N)n4nc(C)cc4n3)C2)cc(OCC)c1O	19531820	YFYBSIJREZMZLH-IBGZPJMESA-N	421.545	3.832	30	40	HHEB	
CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	6812726	HYCSXHSMNDFCNL-LPHOPBHVSA-N	412.511	3.571	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OC)c3)C(=O)N2C)cc1	1012390	BALKQDJKCNJPQX-NOQVSKCTSA-N	412.467	3.811	30	40	HHEB	
NC(=O)c1c(/N=C/C=N/c2sc3c(c2C(N)=O)CCCC3)sc2c1CCCC2	1885196	GTIQJNDKEZRELD-WDBPGAOMSA-N	414.556	3.870	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccnn2C2CCCC2)nnc1-c1ccncc1	6907587	MKRCJILDSYANRB-UHFFFAOYSA-N	409.519	3.569	30	40	HHEB	
COc1cc(/C=N/Nc2ncnc3sc(C)c(C)c23)cc(OC)c1OC(C)=O	8284669	PGHDGRLYBQSJGX-GZIVZEMBSA-N	400.460	3.697	30	40	HHEB	
COc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	10218689	BLIVWMCQVAWEBB-UHFFFAOYSA-N	418.540	3.700	30	40	HHEB	
COc1ccccc1/N=C1\S[C@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C	12631434	YCCALGFHIHTVLB-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
COc1c(Br)ccc2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	13407487	DRTHKKSTKINRQL-LDADJPATSA-N	407.180	3.646	30	40	HHEB	
COc1cccc(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)c1OC	13693436	RUZVDSROWRBMLM-SJJOQSKNSA-N	423.465	3.651	30	40	HHEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3cc4c(cc32)OCO4)cc([N+](=O)[O-])c1O	18196863	KFMJGHJYGBIGOI-LJQANCHMSA-N	410.382	3.602	30	40	HHEB	
C[C@@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C#N)cc1	32910447	BRTDDDYTJMRHIB-CYBMUJFWSA-N	416.466	3.512	30	40	HHEB	
CCOc1ccc(C#N)cc1NC(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C	48354933	FSSQJLJPOKNJSK-UHFFFAOYSA-N	415.515	3.548	30	40	HHEB	
CC[C@@H](C)NC(=O)[C@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	58263810	HNDPMLFETDRIHF-HBFSDRIKSA-N	410.562	3.626	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2csc(-c3cccc(Br)c3)n2)C(=O)O1	102500576	CEFQDRBCOCHGJL-JFDDCEBESA-N	418.268	3.801	30	40	HHEB	
CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	118931952	JCHBNZUDKVSKDV-CKCRBEDZSA-N	402.531	3.626	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1	408530435	FJPKELGKUHJKAS-AWEZNQCLSA-N	420.650	3.704	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)c1	408624130	FNRDAWOIQKWHDL-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc2ncccc2c1	408740774	IAIXTVWTRMWDTJ-BRUSPLQXSA-N	408.870	3.655	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1c(C)cccc1C	408909456	HNHJSEGKZMXSHG-PUCVJYRNSA-N	409.511	3.791	30	40	HHEB	
Cc1sc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)c(C#N)c1C	409346883	MWCOMYXJXIYFHS-UHFFFAOYSA-N	417.494	3.942	30	40	HHEB	
N#Cc1ccc(Oc2ccc(C(=O)N3CCN[C@H](c4cccc(F)c4)C3)cc2)nc1	505453325	LFEKDEXBDSJVMT-NRFANRHFSA-N	402.429	3.671	30	40	HHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102495643	PHIQDIDSQGGZKD-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1	102889955	SOOHJTKFMIJYDL-LFVOPCPISA-N	415.511	3.994	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)c(C)c2)CC1=O	33320898	XRYJUVBFGFECFD-PMACEKPBSA-N	419.525	3.595	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1OCC	8722211	NEJSVABTNOULJX-RVDMUPIBSA-N	420.284	3.529	30	40	HHEB	
N#Cc1c(CN2C[C@H](C(=O)N3CCCCC3)Oc3ccccc32)cn2ccccc12	22318078	RMJCZUDWSWQWMP-HSZRJFAPSA-N	400.482	3.591	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCC[C@H]2C(=O)OCC)nnc1C1CCCCC1	12985567	AETLIHIFINJBDV-KRWDZBQOSA-N	420.579	3.548	30	40	HHEB	
Fc1nc(F)c(F)c(NNC(=S)Nc2ccc(OC(F)(F)F)cc2)c1F	3771017	OIBKXSOBFMCUAG-UHFFFAOYSA-N	400.279	3.850	30	40	HHEB	
Cc1ccc(NC(=O)CC#N)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1	4865409	NUGBMTOCZNUJOZ-UHFFFAOYSA-N	411.455	3.963	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1	19852259	FDCLOPPYDZMJQB-UHFFFAOYSA-N	421.507	3.875	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC	408944799	VHKPHHAGVPKFTE-GZTJUZNOSA-N	408.841	3.803	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(OC)c(Cl)c1	224964089	HURLZWOLYUAXGE-UHFFFAOYSA-N	412.851	3.647	30	40	HHEB	
C[C@@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)C(=O)O	1531383089	ANSFLUXZKTYNIS-FYHAJLKWSA-N	413.433	3.798	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(OC)cc1	13346493	BXIJLKGZOSRYPG-UHFFFAOYSA-N	424.482	3.569	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(F)cc3)cc21	9171578	WPTXWNMYUMCFGF-UHFFFAOYSA-N	418.490	3.705	30	40	HHEB	
COc1ccc(OCc2nc(C#N)c(NCCc3ccc(OC)c(OC)c3)o2)cc1	934587	HOSMFHYJRWHAKI-UHFFFAOYSA-N	409.442	3.806	30	40	HHEB	
CCC1(COC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)COC1	4785963	OQIYJMKNKIVKDQ-UHFFFAOYSA-N	403.294	3.820	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1	4987397	IIWNREVGGZKXFU-CRAIPNDOSA-N	407.466	3.717	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Oc1ccc(C(=O)c2ccc(F)cc2)cc1	5165142	GEXPWZGDZJPMPP-UHFFFAOYSA-N	418.424	3.772	30	40	HHEB	
N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c(O)cc(=O)[nH]c12	12360450	UZHXBLBWHKAGOE-UHFFFAOYSA-N	414.493	3.507	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCc1ccccc1	12421153	HCHCRGHEEGBSEH-UHFFFAOYSA-N	408.483	3.610	30	40	HHEB	
C=CCSc1nc2cc(-c3ccccc3)sc2c(=O)n1CCN1CCOCC1	22524923	BWKXGRAZAPMRNM-UHFFFAOYSA-N	413.568	3.735	30	40	HHEB	
COc1ccc(Cl)cc1/N=C(\O)CN(C)CC(=O)N1CC(O)=Nc2ccccc21	82055834	NJUVCLDVICXSKE-UHFFFAOYSA-N	416.865	3.503	30	40	HHEB	
COC(=O)c1ccc(COc2ccc(/C=C3/CCc4[nH]c(=O)ccc4C3=O)cc2)cc1	95971193	XYJPAYZXLDNCNG-RGEXLXHISA-N	415.445	3.953	30	40	HHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1ccc(F)cc1	100749645	GOBLGEUIRRRFOH-UHFFFAOYSA-N	407.511	3.973	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	224482112	LTLSICXUSZNCQV-UHFFFAOYSA-N	404.919	3.609	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(O)c1	102799807	MQKKGLYFMKSFFY-GHNGSUTGSA-N	401.846	3.504	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccco2)s1	102738952	YDYPONREOIFQBR-REQDGWNSSA-N	401.469	3.942	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccccc1Cl	3172474	JSSPUGZCOLXVNR-UHFFFAOYSA-N	405.907	3.843	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1cccc(Br)c1	2463620	RQYHRXGJSUTFGM-IAQYHMDHSA-N	421.316	3.827	30	40	HHEB	
N#Cc1cccnc1N1CCN(C(=O)c2cc3ccccc3n2Cc2ccccc2)CC1	59275064	JJRJSKZMOBPRHG-UHFFFAOYSA-N	421.504	3.919	30	40	HHEB	
C=CCN(Cc1nc(-c2cccc(C)c2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1	22257238	RTCPXQLUGXZBKM-UHFFFAOYSA-N	422.441	3.855	30	40	HHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)o1	408590898	RHXWUZQQCCLNRV-AJPRLUCXSA-N	412.449	3.582	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C)c1	409359142	WDZNTMYHHWBNLW-UHFFFAOYSA-N	415.449	3.880	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2c(Cl)cccc2Cl)c2ccccc21	18201134	GIFYMSSQVNGXEC-ZDUSSCGKSA-N	412.232	3.535	30	40	HHEB	
COc1ccccc1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O	409048564	SALZTDNQSDVMKS-OFVUKNBWSA-N	408.457	3.921	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(-c3ccccc3)nc1-c1cccs1)[C@H]1C=C[C@H]2C1	112254438	CONWVLMCAYFGIR-FBTQOBRQSA-N	414.490	3.742	30	40	HHEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(F)cc1	409405170	MURSXDZTMHLNEQ-SNHGZMDHSA-N	420.440	3.554	30	40	HHEB	
CCCCCCn1c(N/N=C(C)\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	48523167	XPZPDHLHBFYHIM-IFYOAUBMSA-N	408.506	3.505	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	226694164	AWLIAFIBRXBARA-TXGCTYNVSA-N	418.449	3.654	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccccc1	18120624	BZGVEQBFFIMWEE-IBGZPJMESA-N	404.378	3.966	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1	40129457	CVSQODKTKNZMPA-UHFFFAOYSA-N	402.475	3.683	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	12080426	SCCVBVDBZZPXOQ-NMQZXRHPSA-N	420.943	3.564	30	40	HHEB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	2626073	XTZLCPCDVYQGKR-CYBMUJFWSA-N	424.555	3.760	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3Cl)C2=O)c2ccccc21	682043	ANOYUESZGUPKKZ-FOWTUZBSSA-N	419.893	3.759	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1	59959575	FREMRZOXODUASZ-VAHWYXDJSA-N	415.453	3.757	30	40	HHEB	
Cc1cccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)c1	2246093	CFTTVXRZERVWAR-LGJNPRDNSA-N	400.486	3.743	30	40	HHEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1	18249869	LBARNWZTRUEFDE-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
COc1ccc2cc(/C=N/Nc3ncnc4sc5c(c34)CCCC5)c(=O)[nH]c2c1	13807469	OZNJIPJMLXSNAU-YSURURNPSA-N	405.483	3.866	30	40	HHEB	
C=CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N(C)C)cc1	5931592	URGGXVJUZUCVMH-QGZVFWFLSA-N	408.527	3.679	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1	16726179	KHKKAATVLHZXTA-GFCCVEGCSA-N	401.442	3.924	30	40	HHEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(Cl)cc2Cl)C1=O	408536549	RXMHRMGLGJSQSV-NSHDSACASA-N	406.225	3.604	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@H]5C[C@H](C4)Cn4c5cccc4=O)[C@H]3C[C@@H]12	12878052	DEJVPOYJWFGKEG-OTWBUGHOSA-N	422.569	3.582	30	40	HHEB	biogenic
CN(c1ccc(F)cc1)S(=O)(=O)c1csc(C(=O)Nc2ccc(C#N)cc2)c1	13996818	GMXZPTVVZWPLRO-UHFFFAOYSA-N	415.471	3.836	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(OC)cc1	14091834	BQSMAKGQJVKBOX-UHFFFAOYSA-N	424.526	3.803	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3	3319867	ZOTPDWJDJLDRFF-UKRRQHHQSA-N	417.600	3.920	30	40	HHEB	
CCCC(=O)C1=C(c2cccc([N+](=O)[O-])c2)N(C(=O)CCC)n2c(C)nnc2S1	5223765	YPJUDRXINIJJBB-UHFFFAOYSA-N	415.475	3.603	30	40	HHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	5489471	IXUZDTCYILGMBX-VULFUBBASA-N	413.485	3.506	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1N/C(S)=N\C12CC3CC(CC(C3)C1)C2	8687409	NARXMZSEOSFNQH-UHFFFAOYSA-N	407.605	3.912	30	40	HHEB	
N#CCCN(C(=O)CSc1nncn1CCc1cccs1)c1ccc(F)cc1	12950805	LISRYCSFAQFDMR-UHFFFAOYSA-N	415.519	3.760	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c1	72333064	CFKHAGWKARTTQM-IVZQSRNASA-N	402.454	3.711	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)COC(=O)c1ccc([N+](=O)[O-])c(C)c1	7128276	HKUWMUXDEAINQY-UHFFFAOYSA-N	408.863	3.990	30	40	HHEB	
COc1cccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)c1	9737606	WYWJXPYYEKCAGZ-UHFFFAOYSA-N	420.494	3.810	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	18038091	BGECWHKRFHPFDL-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	9072303	WMJUYQCSTNRIHQ-SELCWUDQSA-N	417.820	3.766	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)o1	6813301	NPKRVQQDCBBTMC-YDJIHCHBSA-N	408.454	3.708	30	40	HHEB	
N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccccc1	7295154	HCECXMLLRPARIP-UHFFFAOYSA-N	404.466	3.628	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	7718478	VICCVQAWWAWAEG-DQBSXFRDSA-N	414.552	3.527	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@@H]1CCc2ccccc21	95356880	RFVDGZRYAXAGKH-HXUWFJFHSA-N	420.513	3.730	30	40	HHEB	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@@H]1Cc1cccc(F)c1	557802801	FQIILTODZVFQQV-OAHLLOKOSA-N	423.307	3.856	30	40	HHEB	
CC1=CC(=O)C(C(C)C)=C/C1=N/OC(=O)c1ccccc1I	33304509	YOADCNZTOMUABQ-CYVLTUHYSA-N	409.223	3.915	30	40	HHEB	
COC(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(Br)cc2)cc1	40129681	GZJDJJGJLRJYNS-NYYWCZLTSA-N	424.272	3.594	30	40	HHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(Cl)c1)S(C)(=O)=O	13712268	BYMKZFWULQIJHB-SFHVURJKSA-N	405.907	3.589	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1	4189039	TVSVFLFXWQDJOI-ZFGLAFRWSA-N	405.498	3.984	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccn1	20192308	CNDGLWWHXAYKHO-NRFANRHFSA-N	407.514	3.700	30	40	HHEB	
Cn1nc(C(F)(F)F)c(C(=O)O/N=C(\N)c2ccc(C(F)(F)F)cc2)c1Cl	4285071	JBPZTNGNBOXGPA-UHFFFAOYSA-N	414.693	3.588	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	21930364	FCEOZWLOZXCSME-MRXNPFEDSA-N	422.547	3.503	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)o2)cc1	25392469	YASAWEUDFOXQAP-UHFFFAOYSA-N	422.466	3.813	30	40	HHEB	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	26479030	PVWMMVOTZCKSID-PMOQBDJRSA-O	409.550	3.908	30	40	HHEB	
N#Cc1cc2c(nc1SCC(=O)Nc1nccs1)CCN(Cc1ccccc1)C2	33317833	CSJQFKBHFHXPGW-UHFFFAOYSA-N	421.551	3.699	30	40	HHEB	
CCOc1cc([C@H]2NC(=N)NC(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	408729507	BVBBIJFUZGFZRL-OAQYLSRUSA-N	424.457	3.604	30	40	HHEB	
N#Cc1c(N2C(=O)C[C@@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2	1793020	IQZYBWBKTMTKHW-MRXNPFEDSA-N	412.492	3.621	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	4427162	UPZTZUNOZLARFB-QFIPXVFZSA-N	420.509	3.700	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9419989	HWRLUAOOVCCYMP-NMQZXRHPSA-N	424.588	3.513	30	40	HHEB	
CCCCS(=O)(=O)c1nnc(/N=C(\O)c2ccc(Br)cc2)s1	27748984	FUSSUUFKKWNIGD-UHFFFAOYSA-N	404.311	3.511	30	40	HHEB	
N#CCCN(CC1CC1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1	78748110	IDVHGMOLWWMMGI-UHFFFAOYSA-N	417.918	3.907	30	40	HHEB	
Cc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1	102787772	BWOWAFLORCCDCZ-ZBJSNUHESA-N	417.556	3.539	30	40	HHEB	
C/C(=N/N(C)C)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104296308	UCGJQBNQOAVGBX-JJZOMIIFSA-N	407.514	3.746	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)C2(C#N)C#N)cc1	218223405	WUCZMSOSZNYGBQ-DLBZAZTESA-N	401.285	3.731	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	408757554	ZWMKUVFQSLIGAV-NQDKFLQJSA-N	417.421	3.550	30	40	HHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2ccc(C(F)(F)F)cn2)c1	409068347	SFVIPMADZBDQCD-PTXOJBNSSA-N	405.130	3.923	30	40	HHEB	
CCN(CC)c1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)o1	409297384	KZVXDFMREQJFRC-UHFFFAOYSA-N	403.280	3.789	30	40	HHEB	
CSCC[C@H](N/C=C1/C(=O)Oc2ccccc2C1=O)c1nc2ccccc2n1C	1547201033	QVGHLRJSJAWROK-VOGRQWBCSA-N	407.495	3.643	30	40	HHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)on1	2627440	RLHJZIJSECGCEB-UHFFFAOYSA-N	413.503	3.633	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)OCC)cc1OC	58004924	ASYSJDSZRLARJE-CMQXMCPJSA-N	409.482	3.564	30	40	HHEB	
C=CCn1c(SCCCc2nc(-c3cccnc3)no2)nc2ccccc2c1=O	11004184	YLJMOWGQFZKDDM-UHFFFAOYSA-N	405.483	3.752	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC	5017842	SRJISTVTQYIXCE-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
CCc1nnc2c(S(=O)(=O)N(Cc3cccc(C#N)c3)c3ccccc3)cccn12	67350153	WMGVZOXSBFRNSU-UHFFFAOYSA-N	417.494	3.559	30	40	HHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(Sc2nc3ccccc3[nH]2)o1	409349316	PSZLPMUUKAMJAL-UHFFFAOYSA-N	403.423	3.605	30	40	HHEB	
CCOC(=O)c1ccc(N/N=C/c2c(C)c(C#N)c3[nH]c4ccccc4n3c2=O)cc1	1505840622	ZSZCFDGUOGRXRT-DHRITJCHSA-N	413.437	3.584	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Sc1ccc(OC)c(OC)c1	30860374	QUECWBGTIFFGIR-AWEZNQCLSA-N	400.500	3.739	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OC)c(OC)c1	224815588	ICKUMJXDKARFAQ-UHFFFAOYSA-N	419.499	3.570	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	5800552	HSABCBDHBDNSFW-SFHVURJKSA-N	405.366	3.674	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@@H](C(=O)Nc2ccccc2)C1	12971612	AWYAIEDEOJCLLU-QGZVFWFLSA-N	402.454	3.741	30	40	HHEB	
CCN1C(=O)/C(=C\Nc2ccccc2)S/C1=N/Nc1nc(C)c(C(C)=O)s1	17222758	HAGYLYAKAZORDG-HTPWQMBFSA-N	401.517	3.886	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015300	JGYJAICSAIUILO-SFTDATJTSA-N	424.566	3.610	30	40	HHEB	
N#C[C@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@@H]1c1cccc2ccccc12	19961535	KAAOMGARMCRBBW-RTBURBONSA-N	407.433	3.890	30	40	HHEB	
C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F	2728695	HILYNHQSLYEBBE-YQMDHOPXSA-N	413.474	3.981	30	40	HHEB	
Cc1cc(O)c(CN2CCN(C)CC2)c2c1C(=O)/C(=C/c1cc3ccccc3o1)O2	20663668	UOBAQOXVGSMTCB-BKUYFWCQSA-N	404.466	3.810	30	40	HHEB	
CCCCCCCCCCCC(=O)O[C@H](CN1CCOCC1)CN1CCCC1=O	100672926	LZAQLGJRTUKQOQ-OAQYLSRUSA-N	410.599	3.774	30	40	HHEB	
C=CCN1C(=O)c2oc3ccc(C)cc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	12111607	KYKXUPGNGRQCBI-FQEVSTJZSA-N	421.449	3.858	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C	996093	ZTGRSYLTGPGJAR-UHFFFAOYSA-N	400.460	3.879	30	40	HHEB	aggregator
COc1ccc(-c2csc(C3=C(N)N(CCc4ccccc4)CC3=O)n2)cc1OC	3295313	UCEPRGMOJZOMBB-UHFFFAOYSA-N	421.522	3.582	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)C(C)(C)c2ccccc21	48287238	FXJLSPXDAHFENT-BYINCCNUSA-N	422.456	3.675	30	40	HHEB	
COc1ccc(OC)c(/C=C2\Oc3c(ccc4c3CN(C[C@@H]3CCCO3)CO4)C2=O)c1	13692695	WBFOCUZOVGNHKK-SXOHWRJOSA-N	423.465	3.651	30	40	HHEB	
Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)S1	408737264	BEOXFSIAEBDCCP-WJDWOHSUSA-N	403.891	3.970	30	40	HHEB	
O=C(Cc1ccccc1)ON[C@H](Nc1ccccc1[N+](=O)[O-])C(Cl)(Cl)Cl	25691845	QUTZATUZCJRTDI-HNNXBMFYSA-N	418.664	3.994	30	40	HHEB	
CN(C)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311853	RZYQWDUETHJRPC-UHFFFAOYSA-N	406.467	3.632	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32506833	JEFQMZIPFGKPEU-HFJCDAHVSA-N	406.573	3.567	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40287104	BSOUMMWELXSKKT-UHFFFAOYSA-N	414.487	3.756	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242688544	VSDZXQBEYDMYRZ-QWFCFKBJSA-N	403.887	3.661	30	40	HHEB	
O=S1OC[C@H]2[C@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	169350859	RDYMFSUJUZBWLH-QFPIVEJNSA-N	406.929	3.690	30	40	HHEB	in-vitro
CC(=O)O/N=C1/C[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O	26892944	PCPXMMWZHPQPQW-ILXOMYELSA-N	401.503	3.979	30	40	HHEB	
C=CCN1C(=S)N[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2cc(C)on2)=C1C	10354459	KUKFAPFKCDGBAA-QGZVFWFLSA-N	402.907	3.966	30	40	HHEB	
N#CCn1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)c2ccccc21	59136281	HQPHHLVNTXECOO-RVDMUPIBSA-N	404.426	3.976	30	40	HHEB	
CC(=O)O/N=C1\C(=O)N(Cc2ccc(Cl)cc2Cl)c2ccc([N+](=O)[O-])cc21	4051710	FNGSPYRVOWOQBT-SILNSSARSA-N	408.197	3.716	30	40	HHEB	
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc([N+](=O)[O-])c3O)cc2)CC1	4120583	NVSBZYINVZPAOU-LPYMAVHISA-N	416.865	3.763	30	40	HHEB	
COCc1c(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)sc2cccc(F)c12	9244942	KCLBWUFZFDHMMM-NSHDSACASA-N	418.471	3.985	30	40	HHEB	
O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccccc1O	408749792	UJISWUFLVIQCRM-RIYZIHGNSA-N	422.247	3.888	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1	218472501	UREYYARWXYYXRT-CQSZACIVSA-N	408.907	3.698	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCc3nc4ccccc4[nH]3)CC2)nc2ccccc21	72389601	GSENLTIROSXMLD-UHFFFAOYSA-N	414.513	3.631	30	40	HHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21	5159627	AZPAAXYULBUSAM-UJXFUWLCSA-N	406.221	3.534	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c(C)c1	18021688	ZBJSQJLPVRVRNE-NRFANRHFSA-N	415.449	3.572	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015201	ZJCPYNBAWYEERP-DNQXCXABSA-N	418.537	3.548	30	40	HHEB	
N#CC1(C(=O)N2CC[C@@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)CCCC1	1565554002	IRQHMQHMSMLGAV-XMMPIXPASA-N	416.525	3.549	30	40	HHEB	
C=CCN(Cc1ccccc1)Cc1nc2cc(S(N)(=O)=O)ccc2n1CCCC	23148312	POVHXWYLBZTZRE-UHFFFAOYSA-N	412.559	3.672	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc3ccccc3oc2=O)sc2cccc(OCC)c21	100910194	ISFPDOQRJJMATD-FCQUAONHSA-N	404.447	3.582	30	40	HHEB	
N#Cc1cccc(NC(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Br)(C4)C2)C3)c1	102162090	MJYSRDMTLJTIOE-SNEKZUEESA-N	417.303	3.774	30	40	HHEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1cc(C)ccc1[N+](=O)[O-]	2792730	GJJUCLMZGLXCBO-KEBDBYFISA-N	413.459	3.936	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	8770924	VGAMCHNVYWYRIP-KRWDZBQOSA-N	412.423	3.542	30	40	HHEB	
C#CCNC(=O)CSc1ncnc2cc(-c3ccc(Br)cc3)sc12	12999806	QUMHUOFTSCLNJQ-UHFFFAOYSA-N	418.341	3.962	30	40	HHEB	
N#Cc1ccsc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	26602991	OWURTXMACKYUCK-HNNXBMFYSA-N	423.325	3.968	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	32505954	PTZSDQMDYFNUGA-ZYGCFWSJSA-N	424.588	3.657	30	40	HHEB	
CCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2	100420608	PKUUGTMLQZXZSX-FQEVSTJZSA-N	402.535	3.651	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102927457	MAKUNYQOVPTZNL-CGZQDKKZSA-N	413.495	3.748	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1C	102929469	QVXVGKTVMOSVBP-JBCNATCCSA-N	424.497	3.637	30	40	HHEB	
Cc1cc(C)cc(N2C(=O)/C(=C/Nc3sc(C)c(C)c3C#N)C(=O)NC2=S)c1	103682497	ZMPKNTQOLMGRMS-CXUHLZMHSA-N	410.524	3.597	30	40	HHEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	1531384653	JSQNJKNNBIHTSO-PCLIKHOPSA-N	424.416	3.866	30	40	HHEB	
C#CCOc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC	4503806	ZBIUKJFJBWRJRD-JOCHJYFZSA-N	419.481	3.672	30	40	HHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1	5751725	MWYDPVZCGSWVFH-CPNJWEJPSA-N	406.463	3.682	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(NC)c([N+](=O)[O-])c2)cc1	7141218	UOQCXJQRBPPHGT-NTUHNPAUSA-N	417.487	3.563	30	40	HHEB	
N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCCN1CCOCC1	20442864	VNFUBVNOOAIKTF-UHFFFAOYSA-N	418.497	3.926	30	40	HHEB	
CN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)CC1	22859930	HYNMBITUTABAHU-ODLFYWEKSA-N	402.853	3.548	30	40	HHEB	
CCc1sc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)cc1C	32914496	SPRYKFLTZVVPKK-UHFFFAOYSA-N	411.506	3.760	30	40	HHEB	
COc1ccc([C@@H](C#N)N2CCN(C(=O)c3cc(C)nc4ccccc34)CC2)cc1	49590128	KWCHQNACRSOMTL-HSZRJFAPSA-N	400.482	3.575	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(C(=O)OC)cc3)o2)c1C#N	59641385	QHZNJVKTKHGISK-WYMPLXKRSA-N	404.426	3.901	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(F)c(F)c1	84350959	ZZEGMHMLOANGLC-DAFODLJHSA-N	415.801	3.748	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)c1	102806108	PPCVAZGTFSPKEQ-YDJIHCHBSA-N	404.397	3.856	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1	102930918	WHLWNRZGYAFWRF-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C4(C#N)CC4)cc3)CC2)cc1	226072458	BURGMHAZMWJNKU-UHFFFAOYSA-N	423.538	3.590	30	40	HHEB	
Cc1nn(C(C)C)c(C)c1CN1CCC[C@@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585293800	MHHIDISPFAARCM-JOCHJYFZSA-N	416.533	4.218	30	40	HHEB	
Cc1noc(C)c1COc1ccc(C(=O)Nc2sc3c(c2C#N)CCNC3)cc1	32912135	HNCNDPOMXHUEIF-UHFFFAOYSA-N	408.483	3.702	30	40	HHEB	
O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@@H]2C=CC=C[C@H]2OC1=O	4501881	XHQSQEUZFMRFBY-WMLDXEAASA-N	409.488	3.529	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102803228	OLQPAVLKFIDSLE-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(OC)c1O	108007546	DEMPZEFDEILIJA-GIWXBQODSA-N	401.513	3.961	30	40	HHEB	
C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc(OC)c1OCC(=O)O	59248082	HHTLBQYECVIGGO-PDGQHHTCSA-N	424.478	3.779	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccccc2OC)c2nc3ccccc3nc12	5030759	QPWHHMHOAZEOBS-VULFUBBASA-N	416.485	3.587	30	40	HHEB	
Cc1nn(-c2ccccc2)c(Cl)c1C(=O)OCC(=O)N(C)C1(C#N)CCCCC1	5211709	MACGGERANLEHHQ-UHFFFAOYSA-N	414.893	3.676	30	40	HHEB	
O=C(Oc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1	409409914	RWHOQFOOVOWOLA-HZVDNRATSA-N	420.852	3.700	30	40	HHEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OC	408571044	MZWDMJMVUPJSGY-HXUWFJFHSA-N	424.482	3.706	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	409144338	XZSWSFRCFCOBKU-BMBSNXPDSA-N	409.373	3.525	30	40	HHEB	
Cc1ccccc1NC(=S)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311305	RRGYFUWUSZIFPM-UHFFFAOYSA-N	405.483	3.542	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccc(OC)cc2)cc1)S(C)(=O)=O	44900822	WQBBRJAUUGEWOM-FQEVSTJZSA-N	402.516	3.528	30	40	HHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1c[nH]c3ccccc13)C2=O	20648290	RQLSPJBIIUKHDH-XKZIYDEJSA-N	422.481	3.585	30	40	HHEB	
C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1	2115447	KGKNPXZNKQGMJF-UHFFFAOYSA-N	419.477	3.587	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1	102895146	FUUJDXRFQCVNNQ-YDJIHCHBSA-N	419.437	3.793	30	40	HHEB	
O=S(=O)(c1cc(/N=C/c2cccs2)ccc1N1CCCCC1)N1CCOCC1	100439369	PGGSZEFJGICJCT-LTGZKZEYSA-N	419.572	3.510	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/NCc2c(Cl)cccc2Cl)ccc1N1CCOCC1	9196632	WPGWNNJIXNFCIG-SRZZPIQSSA-N	409.273	3.862	30	40	HHEB	
Cc1cccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)c1C	107998256	IHRAVDJCGBFAAW-GRSHGNNSSA-N	404.495	3.635	30	40	HHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C\c2c(C)nc3sc(C)cn23)C1=O	96401391	KNHRMKHRWPFBHW-YBEGLDIGSA-N	409.467	3.840	30	40	HHEB	
CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	102170093	XSYQEPHLEHOIPA-HOGKFDNTSA-N	422.525	3.705	30	40	HHEB	
C=CCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12	2349487	IMSRMBMBXBARRN-BRJLIKDPSA-N	404.861	3.618	30	40	HHEB	
N#Cc1ccc(NC(=O)Cn2cc(-c3ccccc3)c3ncn(C4CC4)c(=O)c32)cc1	65113430	HVYUJPUPGNQQGG-UHFFFAOYSA-N	409.449	3.710	30	40	HHEB	
C#CCOc1ccc(CCNC(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc1	84213319	PTBWHARNPXXWKV-UHFFFAOYSA-N	405.498	3.607	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1CC=C	408982431	GYSVECBGZFLFDP-PGMHBOJBSA-N	414.461	3.656	30	40	HHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(Cl)cc1	223734726	KKUMLKFUFMZZQZ-PYCFMQQDSA-N	403.891	3.635	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2F)cc1	2485870	FSFKUUPFEXRRNL-FQEVSTJZSA-N	423.440	3.869	30	40	HHEB	
Cc1c(/N=C/c2ccc(N(CCC#N)CCC#N)cc2)c(=O)n(-c2ccccc2)n1C	103942081	ZOESOGSBSIEMBN-OVVQPSECSA-N	412.497	3.869	30	40	HHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312943	LRGWHUSQQUKTHR-NJOYMBDGSA-N	420.600	3.875	30	40	HHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1O	20738728	DEBBXMOXKCVJNZ-ZMZPIMSZSA-N	410.455	3.825	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](C(=O)c1ccccc1)N1c3ccc(C)cc3C(C)=C[C@H]21	13683596	YJULUHDKCLEFCY-SSGKUCQKSA-N	412.489	3.639	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	6786745	YKWOBVOHVBSNBI-MRJHHRETSA-N	423.465	3.762	30	40	HHEB	
Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)c2)cc1	251505374	YCEIIVDIPQMCJQ-QWRAWKIESA-N	412.489	3.961	30	40	HHEB	
C=CCn1c(C)c(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21	15012480	ICWLXBFIXMKWCM-UYRXBGFRSA-N	403.413	3.941	30	40	HHEB	
N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2	4496235	ZCABJVKYVRDRSB-UHFFFAOYSA-N	408.932	3.954	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	9244229	JNPHCONNYVLHDZ-IBGZPJMESA-N	410.426	3.518	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2ccccc2c1=O	3393920	QMQSIMVNPMUXSG-IBGZPJMESA-N	405.523	3.868	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	4496278	SLZWRCVGBGSREO-GFCCVEGCSA-N	406.504	3.686	30	40	HHEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccco1	5030744	SDIZYLRVHVILRT-VULFUBBASA-N	410.437	3.572	30	40	HHEB	
C/C(=N/Nc1cc(C)nc2cc3c(cc12)OCO3)c1cn(C)n(-c2ccccc2)c1=O	5392938	HRKIWEVPYGRBLN-MYYYXRDXSA-N	415.453	3.597	30	40	HHEB	
CCOc1cc(Br)c([C@H]2NC(=S)NC(C)=C2C(C)=O)cc1OCC	6387719	CJRZRPXTEHKCPX-MRXNPFEDSA-N	413.337	3.628	30	40	HHEB	
CCc1ccc(C(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311348	IPUZEBAWGSTPGM-UHFFFAOYSA-N	402.454	3.630	30	40	HHEB	
CCOc1ccc2nc(NC(=O)c3sc4nc(N)c(C#N)cc4c3N)sc2c1	67350723	ZBGPFQJBMZTDOJ-UHFFFAOYSA-N	410.484	3.593	30	40	HHEB	
O=S(=O)(/C=C/c1ccccc1)/N=C(\O)c1ccc(-n2cnc3ccccc32)nc1	95455059	OJMVYHSWGYSYLB-OUKQBFOZSA-N	404.451	3.726	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)c1=S	101037929	ATZDCMHHZHHVHZ-DUVNUKRYSA-N	412.298	3.829	30	40	HHEB	
N#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O	409082919	UEROLXREKXIZBH-PTNGSMBKSA-N	420.332	3.742	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(OC)c(I)c2)SC1=S	409331554	OMIJVJUKPJBOHQ-XYOKQWHBSA-N	417.293	3.687	30	40	HHEB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1	1247557	MFXALGJYJABKLC-IXOWOOARSA-N	409.511	3.544	30	40	HHEB	
COc1cc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc(OC)c1	1354588	DFNYQCVOEBEULE-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2ccccc2c1=O	3393922	QMQSIMVNPMUXSG-LJQANCHMSA-N	405.523	3.868	30	40	HHEB	
COC(=O)c1ccc(/N=C2\S/C(=C/c3cccc(OC)c3OC)C(=O)N2C)cc1	4664469	DHNRIZATWQTCPH-RTPPHFGYSA-N	412.467	3.724	30	40	HHEB	
COc1cc(OC)c([C@H]2CC(=O)N(c3cccnc3)C3=C2C(=O)CCC3)cc1OC	4944969	AHOPYGFEYCADLZ-MRXNPFEDSA-N	408.454	3.635	30	40	HHEB	
CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	5069731	CCIDEZDQNZCDIP-JZXOWHBKSA-N	410.518	3.830	30	40	HHEB	
Cc1cccn2c(=O)c(/C=N/Nc3nc4ccccc4s3)c(N3CCCC3)nc12	5446920	YPTRXFICZPLYCL-LPYMAVHISA-N	404.499	3.659	30	40	HHEB	
CC[C@H](C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)/N=C(/C)O)cc2)cc1	7080062	XSKCQGKBDHIRTE-AWEZNQCLSA-N	404.488	3.883	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(C(C)=O)s3)n2)n[nH]c1=S	24865427	ZZSMVCIWXGFEOU-UHFFFAOYSA-N	405.530	3.690	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc(-c4ccccc4)s3)CC2)c1	28047524	UOHYQKFRBKAFKA-UHFFFAOYSA-N	423.563	3.793	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	408803604	RAWRNNLHJGRPMB-SFQUDFHCSA-N	408.841	3.635	30	40	HHEB	
CC[C@@H](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-]	409410111	YXXGBUHVYBMXQR-XJSUSFSXSA-N	417.849	3.567	30	40	HHEB	
CC1=C(C(=O)N2CCCCC2)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	4687726	DLKBLTSGAPGIEO-NRFANRHFSA-N	409.486	3.884	30	40	HHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)c1	6785290	KCBUENGQQRYKRM-MRJHHRETSA-N	424.497	3.608	30	40	HHEB	
CCN(CC)CCNC(=O)c1ccc(/N=C\c2cc(Br)ccc2O)cc1	17023333	CBIPVPUIEFIXSX-UCQKPKSFSA-N	418.335	3.977	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O	19015649	MECUXBRCNDEYOA-QHCPKHFHSA-N	417.553	3.954	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CCN1C(=O)c2ccc(C)cc2C1=O	22574636	HYSLTCSZBFGQAV-UHFFFAOYSA-N	402.903	3.911	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)N2CCC[C@@H]2c2ccncc2)CC1	28941175	RYHADXUNLMOETE-LJQANCHMSA-N	417.469	3.781	30	40	HHEB	
C=CCc1cc(/C=N/NC(=S)NCC)cc(OC)c1OCc1ccc(F)cc1	107706337	BKROSSOJNCWUMK-ZMOGYAJESA-N	401.507	3.960	30	40	HHEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N/NS(=O)(=O)c3ccccc3)o2)ccc1Cl	408887972	VRDBAXRPHAWBEV-YBFXNURJSA-N	405.819	3.821	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)COc1ccccc1)C2	585106598	CNJJQIWJJAWTOP-VWLOTQADSA-N	414.509	3.775	30	40	HHEB	
O=C(Cc1cccc(C(F)F)c1)NCC#CCNC(=O)Cc1cccc(C(F)F)c1	684145196	WHQZXCVFNSOWNW-UHFFFAOYSA-N	420.406	3.583	30	40	HHEB	
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2\C(=O)N(O)[C@H](C)C(=O)N2O)cc1	1558347	JIGPABZIAJWQNM-AKNKOBBUSA-N	400.475	3.937	30	40	HHEB	
CCCCc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1	2670946	JTGFGJXHEZBHPS-BTVXTAIASA-N	411.527	3.908	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	3631460	UJNPDSQLJPFCOY-XNAIMREJSA-N	417.889	3.516	30	40	HHEB	
C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C(F)(F)F)c1	4155490	UAKZUUFTVASNCY-YVNNLAQVSA-N	419.812	3.543	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1	4189561	OGRLJLSYBVESHM-DKIOLRDMSA-N	408.454	3.632	30	40	HHEB	
CCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8426344	PRRHONCSZDKKRR-UHFFFAOYSA-N	400.548	3.729	30	40	HHEB	
Cc1cc(Br)ccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	8873428	SIUWVPTWDQZPSW-DGURAOSJSA-N	416.300	3.524	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1	12465980	NPSRQPRPSGQYQR-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
N#CC1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(N)=O)[C@@H]1c1ccccc1C(F)(F)F	36370589	VXULVLQTVMTHOA-OTWHNJEPSA-N	408.383	3.718	30	40	HHEB	
COc1ccc(/C=C2\SC(O)=N\C2=N\c2cccc(Cl)c2)cc1OCC(N)=O	72401157	JPLYFBQENRTFJS-PXNMLYILSA-N	417.874	3.945	30	40	HHEB	
CC[C@@H](C)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O	100154778	ABFNWNIQFVRSHT-OAHLLOKOSA-N	410.514	3.663	30	40	HHEB	
COc1ccc(Cl)cc1-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	100302076	FCKNAXNOFQGRPP-OREPMIQPSA-N	422.868	3.996	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	101293901	XRUWNUIAMBVJQH-MOBKVPTQSA-N	420.509	3.543	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3cccc(C)c3)n2)c1	223685878	YLBTVWVHUIJGTG-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)cc(Br)c2O)nc1	408750829	SFRWMZCKTZPYIJ-BNCCVWRVSA-N	416.029	3.666	30	40	HHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC#N	409401503	CZLFJAZJEYMNNC-UHFFFAOYSA-N	410.433	3.857	30	40	HHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	6783497	DZCBEYDODVXOKW-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
C[C@@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2	8560194	UYVZNYSAHOYQDK-QGZVFWFLSA-N	408.571	3.991	30	40	HHEB	
COC(=O)C1=C(C)N(c2ccc(C#N)cc2)C(=O)N[C@H]1c1ccc(OC(F)F)cc1	11561901	RWUKCGOMIYLBKQ-SFHVURJKSA-N	413.380	3.878	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1	13403481	OAFYWZHATGGDBU-WXVFVKJXSA-N	401.463	3.815	30	40	HHEB	
COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3ccccc3C#N)o2)c(OC)c1	21571971	UPOOJJPMFAFSOZ-GFCCVEGCSA-N	410.455	3.745	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635373	JISGCGHHNWWYQG-DBOZTHHTSA-N	421.371	3.641	30	40	HHEB	
Cc1cc(C)cc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35311942	MKAKXWKSTNWELJ-UHFFFAOYSA-N	419.510	3.851	30	40	HHEB	
COc1cc(C#N)ccc1OC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1	40140833	TVCXUTFRTNKWSM-UHFFFAOYSA-N	407.447	3.760	30	40	HHEB	
COc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCc1cccc(C(=O)O)c1	59248985	IEEZKBVVRNBDIJ-FMCGGJTJSA-N	406.442	3.825	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102865377	YFZPMCXQUKQUSF-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1	257267992	MJULGNYIRNLUOU-WMZHIEFXSA-N	417.553	3.858	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C1=O	408963999	BBAYHMGQBHZNJI-UYRXBGFRSA-N	408.479	3.940	30	40	HHEB	
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCc3ccccc3)cs2)n1	585294918	VYVDCXFHLGKNKT-IBGZPJMESA-N	418.526	3.872	30	40	HHEB	
C=CCn1c(S[C@H]2CCCCNC2=O)nc2sc3c(c2c1=O)CCCCC3	10989403	GJGWLXLGIGGTFS-HNNXBMFYSA-N	403.573	3.674	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1	18044844	QJIUIIHOJHPTEO-KBXCAEBGSA-N	424.884	3.824	30	40	HHEB	
C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nc2sc(CC)cc2c1=O	9254454	MSUKWRZRDZSNRE-UHFFFAOYSA-N	416.553	3.797	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CC=C(c3ccccc3)CC2)n(C[C@H]2CCCO2)c1C	8377442	GLGOLSSAKSJCLI-JOCHJYFZSA-N	418.541	3.883	30	40	HHEB	
C[C@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(-c2cccc(C#N)c2)cc1	542937314	CCRKQFAUODPNPM-AWEZNQCLSA-N	410.433	3.992	30	40	HHEB	
C=CCn1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)c2ccccc21	409375932	RAUGEJMINJOIAS-UYRXBGFRSA-N	409.511	3.876	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634666	AUOYHUBVSCASJG-UURQHJBYSA-N	421.371	3.641	30	40	HHEB	
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1ccc(O)c(Br)c1	36612618	MPMMGUHTPYADDR-QGZVFWFLSA-N	403.301	3.674	30	40	HHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1	224879533	XOEWQSDLSGHWAH-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Br)cc2)o1	253577784	XMBHGPXPQREXCC-YPTNZUMGSA-N	411.255	3.850	30	40	HHEB	
CCc1c(C)sc2nc(Sc3ccc(C#N)cn3)n(C[C@H]3CCCO3)c(=O)c12	12522650	WNTBHYSVDMSKNE-CQSZACIVSA-N	412.540	3.926	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COc2c(C(=O)OCC)cnn2-c2ccccc2)c1C	12813221	NCZJMGFWKWKGJW-UHFFFAOYSA-N	407.470	3.915	30	40	HHEB	
N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1	6669968	MQKJUEZIIVIOBI-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@@H]1N(O)C(=O)NC1CCCCC1	4795066	SHYDPHWMDYNOHF-RVZJCZPVSA-N	407.565	3.587	30	40	HHEB	
CSc1nc(NCCOC(=O)c2ccncc2)c(C#N)c(-c2ccc(C)cc2)n1	5607442	SJWDOEUUBCQGMP-UHFFFAOYSA-N	405.483	3.710	30	40	HHEB	
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)c1O	408966676	PUDKDFWBUGGVOA-CXUHLZMHSA-N	415.427	3.599	30	40	HHEB	
C=CCN(CC=C)C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1	408977721	XGDQREGRLIYFSA-UHFFFAOYSA-N	403.463	3.911	30	40	HHEB	
C=CCOc1ccc(N(C)S(=O)(=O)c2ccc(OC)c(Br)c2)cc1	224887355	MXTLAYLOGPTMBL-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(O)c2)cc1	17138137	NYJZYUHIQMEJRP-HXUWFJFHSA-N	405.406	3.772	30	40	HHEB	
COc1cc(C(=O)/C=C/c2cnn(-c3ccc(Cl)cc3)c2)ccc1OCC(=O)O	40139729	YMMYVKWUZSDQTK-KRXBUXKQSA-N	412.829	3.894	30	40	HHEB	
Cc1cccc(N2C(=O)C[C@H](SC(N)=Nc3ccc(Br)cc3)C2=O)c1	1055892	DMAZSRUKIHSDNM-HNNXBMFYSA-N	418.316	3.769	30	40	HHEB	
CCOC(=O)[C@@](NC(=O)CC(C)C)(Nc1sc(C)c(CC)c1C#N)C(F)(F)F	2050135	VRZOKRZWVVZDNI-QGZVFWFLSA-N	419.469	3.887	30	40	HHEB	
CN(CCC#N)C(=O)COC(=O)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1	3284202	RZKQJGKCAICBKI-UHFFFAOYSA-N	422.872	3.722	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1	4458587	HGTSHSMNNIXMTE-IIYZAJTGSA-N	422.481	3.935	30	40	HHEB	
CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1	5926199	XZPHQZQIZVFVRD-QGZVFWFLSA-N	410.543	3.903	30	40	HHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1	6160634	YTMUEDRHVNYOJV-MPHOGZCYSA-N	419.477	3.767	30	40	HHEB	
CC(C)OC(=O)C[C@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1Cl	15358772	DCYRLUIIRJOBPG-KRWDZBQOSA-N	406.891	3.573	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2cc(Br)c[nH]2)sc2c1CCCCC2	28176855	GBHVLFSTLSLNRB-UHFFFAOYSA-N	422.304	3.775	30	40	HHEB	
O=S(=O)(/N=C(\O)c1ccc(Cn2cccn2)cc1)c1ccccc1C(F)(F)F	48586247	GPWMPCUSEMJHOD-UHFFFAOYSA-N	409.389	3.644	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2cc(C)cc(C)c2)n(C)c1=O	96019889	QOWZXJFQQFGSOF-UHFFFAOYSA-N	409.534	3.636	30	40	HHEB	
CCC/C(Cl)=N\O[C@@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	97956080	ZZQPWGNQUKBVJW-BMYBCIMUSA-N	413.755	3.748	30	40	HHEB	
CCCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CCC)n2c(C)nnc2S1	4518355	CTLPNWCUOJWVBW-UHFFFAOYSA-N	400.504	3.704	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104185290	VYFMFGGHQSYAGY-LFVOPCPISA-N	407.495	3.765	30	40	HHEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3ncnn32)ccc1OCc1ccccc1	950979	GTKZNCBPIJJZNN-JOCHJYFZSA-N	402.454	3.888	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc(C(=O)O)cc2)n2ncc(C#N)c2N1	9531077	ZGRBWAQSBPJPML-FQEVSTJZSA-N	413.437	3.689	30	40	HHEB	
COCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nc2ccccc21	12551050	RVEVQFVLRLLTOR-UHFFFAOYSA-N	412.540	3.835	30	40	HHEB	
CCc1cccc(CC)c1/N=C1\NC(=O)[C@H](CC(=O)NCCc2ccccc2)S1	12995507	WROODXGDKZQJQR-IBGZPJMESA-N	409.555	3.780	30	40	HHEB	
c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@@H]1CO1)n2C[C@H]1CO1	13165773	GYTBTFCDLXZQGF-HDICACEKSA-N	402.498	3.749	30	40	HHEB	
CC(=O)Nc1cccc(NC(=O)CSc2nc(C)cc(C(F)(F)F)c2C#N)c1	4844498	MDKCNUFABBEWJY-UHFFFAOYSA-N	408.405	3.970	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1	13552169	UOJRZGJIUWEXEB-YVJZOELXSA-N	406.920	3.742	30	40	HHEB	
CC(=O)Nc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1	101501919	UUPDKDNNBYRBIG-OAQYLSRUSA-N	412.453	3.641	30	40	HHEB	
CCCCCCCCNC(=O)CN1CCN(CC(=O)NCCCCCCCC)CC1	103803919	HFNGJEGDYZJAIG-UHFFFAOYSA-N	424.674	3.557	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C)nn32)cc1OC	4502293	FTSWNAADKVSIQY-LHSJRXKWSA-N	406.442	3.612	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1F	4736450	HVVPOSKTDAYXPO-SNVBAGLBSA-N	404.496	3.549	30	40	HHEB	
CC(C)(C)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2)n(-c2ccccc2)n1	6886904	XJHRQMCDAPTPJV-UHFFFAOYSA-N	402.454	3.837	30	40	HHEB	
CC1(C)Cc2c(sc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)c2C#N)CO1	9168177	BMIZEYFRCMASTP-UHFFFAOYSA-N	402.388	3.540	30	40	HHEB	
CCOc1ccc(CN2C(=O)CS/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1	33351918	NAQDYRBPYIRDRV-OXYYMIMUSA-N	413.499	3.568	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@@H](C)S/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1	11859731	IRFVOVXYICBEAQ-BVGIJJTOSA-N	404.513	3.607	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1	102499395	XCAGSIYBIPABFK-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314655	JILXOJIDTLVANI-LNQCCUSDSA-N	424.563	3.706	30	40	HHEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@@H]1c1ccccc1	13960434	RDKTUYIZLLLYNB-LJQANCHMSA-N	422.510	3.534	30	40	HHEB	
N#Cc1ccc(N2CCC(C(=O)NCCc3ccc(C(F)(F)F)cc3)CC2)nc1	14374484	DXBQDDLDQCKDAE-UHFFFAOYSA-N	402.420	3.547	30	40	HHEB	
CN/C(=N\c1ccc(OC)cc1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O	6691758	NNFIMWGPRBNWFI-INIZCTEOSA-N	403.891	3.621	30	40	HHEB	
Cc1ccc2cc(C#N)c(N3CCCN(C(=S)NCc4ccco4)CC3)nc2c1C	35311042	IFVSOQNAEGUKFN-UHFFFAOYSA-N	419.554	3.903	30	40	HHEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3F)on2)CC1	40087405	VORLDASCFHZHEH-FQEVSTJZSA-N	408.408	3.642	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c(C#N)c1C	2092992	QFISNHPCYJFVOI-VQHVLOKHSA-N	411.483	3.791	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3cccc(Br)c3)c2C#N)C1	4275178	QNHBEZKXLAMBDJ-UHFFFAOYSA-N	404.289	3.539	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1	4718087	ZDXCZXCZJTWWRN-MDOVXXIYSA-N	413.470	3.681	30	40	HHEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(C(C)(C)C)cc2)c1	5944335	MBBAVEKOOTZEEG-KGENOOAVSA-N	418.588	3.555	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1	6553759	YQXBUCFOYKTONZ-FPOVZHCZSA-N	407.466	3.761	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCSCc2ccc(C)cc2)cc1)S(C)(=O)=O	8317333	MELSVHQAIXEJQP-UHFFFAOYSA-N	418.584	3.610	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Br	8783389	XFGLCXAGUDUELQ-CQSZACIVSA-N	406.276	3.549	30	40	HHEB	
Cn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1-c1cccs1	10709621	OTFHHROHWXUHKV-UHFFFAOYSA-N	401.492	3.722	30	40	HHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2CN(C)CC(=O)NCCC#N)cc1C	12744988	HXWHOWVHSUOROC-UHFFFAOYSA-N	401.514	3.618	30	40	HHEB	
Cc1ccc(C)c(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312949	LRGWHUSQQUKTHR-QZDOXPCSSA-N	420.600	3.875	30	40	HHEB	
CC/N=c1/scc(-c2ccccc2F)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	103371369	MXMMBWWZJMEYSL-BOMLJZKQSA-N	414.418	3.795	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C=C3C)C(=O)NC1=S	208470502	RBBJQUQDBDBHPE-DHDCSXOGSA-N	415.946	3.784	30	40	HHEB	
C#CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(C)C2=O)cc1OCC	409161303	MWEUDJMBRHRPSI-ZGBROZEESA-N	424.522	3.910	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(OC)ccc21	100874964	LWZMILSKPGFBDL-DQRAZIAOSA-N	414.483	3.664	30	40	HHEB	
C=CCN(CC(=O)NC(=O)NCc1ccccc1)Cc1ccc(Br)s1	58159626	URZNLRDCSVZMNH-UHFFFAOYSA-N	422.348	3.525	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1ccccc1C	4814827	CMSHTOPAQGHXPW-UHFFFAOYSA-N	412.544	3.899	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccc(N(C)C)cc3)n[nH]c2=S)cc(OC)c1OC	5810135	UPRYUZDFHXMHDR-CIAFOILYSA-N	413.503	3.582	30	40	HHEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/Nc2ncccc2[N+](=O)[O-])c1C	409097651	NBRPGFHLBJORRB-SRZZPIQSSA-N	410.390	3.760	30	40	HHEB	
COC(=O)c1cc(-c2ccc(F)cc2)nc2c(C#N)c(Nc3ccc(OC)cc3)nn12	9127010	ZTTBLNJYXNGARS-UHFFFAOYSA-N	417.400	3.946	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2cccc(Cl)c2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218340062	HZCSLSGKYHOHNB-HBFSDRIKSA-N	403.887	3.661	30	40	HHEB	
C#CCOc1ccc(CN2CCC[C@H](c3nnsc3-c3cc(C)no3)C2)cc1OC	72396695	NZDKSCXNQCNYHX-KRWDZBQOSA-N	424.526	3.902	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257220969	DNABBMKILBVMHK-HSZRJFAPSA-N	403.526	3.707	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1OC	13344722	SDPAPOILABFASR-UHFFFAOYSA-N	424.482	3.569	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2ccc(Br)s2)sc2cccc(OC)c21	2715630	DTRVITGVFDLNCO-VLGSPTGOSA-N	407.314	3.910	30	40	HHEB	
C=CCS(=O)(=O)N1CC[C@@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1	19083387	GDUWLBICYVTCCO-VHDGCEQUSA-N	420.501	3.522	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](C)c1cccc(OC(C)C)c1	40112796	JDHSDAUEZIXUMH-OAHLLOKOSA-N	405.502	3.815	30	40	HHEB	
COc1cc([C@@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCCc1ccccc1	646231	ZUIOLUNYRAKYNR-JOCHJYFZSA-N	404.470	3.786	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	100921575	VICCVQAWWAWAEG-QZDOXPCSSA-N	414.552	3.527	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2c1CCCC2	2187847	QYIWLYVPXGBCQA-JXMROGBWSA-N	411.439	3.602	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C1=O	409054964	HLYBMXYSICNVKD-VCHYOVAHSA-N	411.439	3.680	30	40	HHEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccsc3)n2)n(C2CCCCC2)c1C	9578293	OCRFPZDJZHRSON-UHFFFAOYSA-N	409.519	3.836	30	40	HHEB	
CN1CC[C@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	89375276	MMUNRRABQWCFRQ-APWZRJJASA-N	400.592	3.633	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)cc1	15944760	FGGLMAHLPJRVDT-PKLLGSDRSA-N	411.461	3.668	30	40	HHEB	
CCCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1cccc(C)c1	47221898	YTSPOAUQQJTQDE-UHFFFAOYSA-N	405.487	3.576	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccccc2)s1	102599937	HVLUCBLCYOFOIX-MRPLLJTBSA-N	413.480	3.788	30	40	HHEB	
CC(C)n1ncc2c(C(=O)OCCCC#N)cc(-c3ccc4c(c3)OCCO4)nc21	36735194	KTKKGIZHLJLPHL-UHFFFAOYSA-N	406.442	3.911	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1Cl	409218204	ZFETVIGRQKVNIL-ATVHPVEESA-N	420.918	3.954	30	40	HHEB	
C=CCN(CC(=O)N(C)c1ccccc1)S(=O)(=O)c1c(C)c(C)cc(C)c1C	6788184	GNWASZBAIWDAAT-UHFFFAOYSA-N	400.544	3.760	30	40	HHEB	
CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4ccccc43)c2C#N)C1	409369739	FRBWOBCTIYUPQV-ZDUSSCGKSA-N	421.522	3.939	30	40	HHEB	
N#CCOc1ccccc1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)O)c2)NC1=O	408814994	QXESVVAZEAHQNV-SXGWCWSVSA-N	413.842	3.832	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	72351504	DQAFKZNDFIEUAQ-NRFANRHFSA-N	417.534	3.892	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccccc1Br	13574733	PAKMABAUKZBOOW-CYVLTUHYSA-N	402.208	3.548	30	40	HHEB	
COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(OC(F)F)c(OC)c1)NCC2	5450725	VVESEERATDCYBL-PTNGSMBKSA-N	405.397	3.683	30	40	HHEB	
N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccccc2F)CC1	6719498	RTFMWUPOHCPDRU-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@@H]3c2ccc(O)cc2)cc1	12389295	ABLXFKFCSRJBFC-JLTOFOAXSA-N	404.426	3.763	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1	100078051	CRZLNFNCDDWOPR-UZUQRXQVSA-N	419.477	3.935	30	40	HHEB	
C=CCN(Cc1ccc(Br)s1)C(=O)CSc1nnc(C2CC2)[nH]1	12780088	HXJUNRKTQUDVPB-UHFFFAOYSA-N	413.366	3.813	30	40	HHEB	
COCc1cc(C)nc(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1C#N	408600046	SBWXWRIPPWNYPO-UHFFFAOYSA-N	406.851	3.701	30	40	HHEB	
C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@@](C)(CC)OC3	5478070	JBXGVFIFPXZRQQ-GOSISDBHSA-N	400.533	3.800	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccccc2F)N=C1SCC(=O)NC1CCCCC1	4671016	INCXJTGGBABLCU-QGOAFFKASA-N	401.507	3.733	30	40	HHEB	
C[C@]1(C(=O)Nc2sc3c(c2C#N)CCC3)CC1(Br)Br	17082794	JSJJTDVNZIXJEF-GFCCVEGCSA-N	404.127	3.943	30	40	HHEB	
C#CCN(C[C@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1	72268211	TUEIOLHUQXQLOF-XMSQKQJNSA-N	405.498	3.824	30	40	HHEB	
C[C@H]1CN(CCOc2ccc(CCNC(=O)c3cccc(CC#N)c3)cc2)C[C@@H]1C	95460662	MNLFKEKYVCMUAQ-PMACEKPBSA-N	405.542	3.692	30	40	HHEB	
Cc1c(Br)ccc(NC(=O)COC(=O)c2ccc(C#N)cc2F)c1C	409203524	XQYCLGLXADITLH-UHFFFAOYSA-N	405.223	3.872	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC	4189176	AZSRKVIHKAFTKV-VYALMSHHSA-N	422.481	3.935	30	40	HHEB	
C=CCOc1c(Br)cc(/C=C2\SC(=N)NC2=O)cc1Br	408891994	WXANOHVJRNFFST-POHAHGRESA-N	418.110	3.915	30	40	HHEB	
C#CCOc1c(/C=C2\SC(=S)N(CC=C)C2=O)cc(Br)cc1OC	409335689	YNVLGEOUDRKBQM-ZROIWOOFSA-N	424.341	3.857	30	40	HHEB	
Cc1cc(S(=O)(=O)Nc2ccccc2)ccc1OCC(=O)Nc1cccc(C#N)c1	222797334	QHIFFVWKFGJYCR-UHFFFAOYSA-N	421.478	3.685	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1C	5779516	QEPHXOXDOSVTDH-CMDGGOBGSA-N	413.470	3.756	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(Cl)cc2)oc1N1CCN(C(=O)c2ccco2)CC1	12418627	KRDIPKICFFRATD-VMPITWQZSA-N	408.845	3.925	30	40	HHEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc(C(=O)O)cc1	3178385	PXQREJSXNWYZKS-UHFFFAOYSA-N	411.870	3.878	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C#N)cc1	4264005	ZWOXLJOVIMNJMA-UHFFFAOYSA-N	405.479	3.631	30	40	HHEB	
CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	5069737	CCIDEZDQNZCDIP-JFIYKMOQSA-N	410.518	3.830	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccs2)c1	6197063	VBKRUCCETDOJQE-SFHVURJKSA-N	401.484	3.762	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(F)cc3)c2c1	8023769	ZHOSXXXUAUNEII-NRFANRHFSA-N	408.429	3.843	30	40	HHEB	
CO/N=C/[C@@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	8856987	QCOWGRAZWNIBLM-RRDOOKONSA-N	417.796	3.773	30	40	HHEB	
O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O	9763369	VYHDKRKOEYVMFQ-KUJOXMSCSA-N	412.254	3.650	30	40	HHEB	
C#CCOc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OC	20763095	FGHKBOZELYCJCC-CIAFOILYSA-N	403.276	3.602	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1	33936386	UJNPDSQLJPFCOY-DPZKZMLUSA-N	417.889	3.516	30	40	HHEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(OC)c3ccccc23)cc1OC	40139782	YQGKMJQVURZVGM-DHZHZOJOSA-N	405.450	3.878	30	40	HHEB	
COc1ccc(OCc2ccc(/C=N\NS(=O)(=O)c3ccc(Cl)cc3)o2)cc1	55080794	CCGLGRYGPBNUHF-MTJSOVHGSA-N	420.874	3.833	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C[C@@H]3C)C(=O)NC1=S	223584087	RBDHANDAHYLPQO-BRYHAGSVSA-N	411.571	3.920	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccc(C)cc1	224478015	PMNHSFSFALPRCR-UHFFFAOYSA-N	424.522	3.895	30	40	HHEB	
N#Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1	408856959	LYKFYRNAWYVGSY-XYOKQWHBSA-N	402.262	3.696	30	40	HHEB	
Cc1nc2sccn2c1CN1CCC[C@H]1c1cccc(Nc2ncc(C#N)s2)n1	585293579	JFXNITJOXIGMPU-INIZCTEOSA-N	421.555	4.508	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(O[C@H](C)CC)c(OCC)c2)C(=O)NC1=S	4723865	PDMDDYALFKXIAW-OJLMPMFISA-N	422.934	3.729	30	40	HHEB	
CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N\c3ccc(OC)c(OC)c3)SC2)c1C	5692868	AAYRZIKBRCROKM-UHFFFAOYSA-N	416.503	3.554	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(F)cc1	5799425	GMPAKWIVVNYLFO-MRJHHRETSA-N	410.489	3.979	30	40	HHEB	
CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C	6046297	ZLRGTQQVIXOWNW-UHFFFAOYSA-N	401.488	3.680	30	40	HHEB	
C=CCn1c(SCc2cn3ccccc3n2)nnc1[C@@H]1COc2ccccc2O1	6105807	OBUQXOVHHWPJEN-SFHVURJKSA-N	405.483	3.917	30	40	HHEB	
C#CCN(C(=S)Nc1ccc2nc(C)c(C)nc2c1)c1ccc(C(=O)OC)cc1	6235751	MFNMBRUFZMJGIU-UHFFFAOYSA-N	404.495	3.870	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2	8192715	YHEWUKZZBUPPPV-UHFFFAOYSA-N	400.504	3.935	30	40	HHEB	
Cc1cccc(N2C(=O)/C(=C/Nc3sc4c(c3C#N)CCCC4)C(=O)NC2=S)c1	8496926	DSUYQRUODJGKTM-LFIBNONCSA-N	422.535	3.551	30	40	HHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	9184910	TVISKPKKYLKPAZ-QFBILLFUSA-N	413.495	3.904	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102875766	DTRTYGZYEBXJRN-WOOAAIBNSA-N	404.378	3.810	30	40	HHEB	
COc1ccc(C(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	408882654	PXVLNFDBXSIXBT-HZHRSRAPSA-N	424.478	3.535	30	40	HHEB	
CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1ccncc1	408928140	ZXDGEPYFRRPRSW-ZDUSSCGKSA-N	415.309	3.851	30	40	HHEB	
COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1OC	408933017	GRFBIXLBJGILCD-ZSMCLDEPSA-N	412.467	3.944	30	40	HHEB	
FC(F)(F)Oc1ccc([C@H]2NCCn3c2nnc3C(F)(F)C(F)(F)F)cc1	2171245647	CJRHYKACHKGAPY-SECBINFHSA-N	402.245	3.523	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccc(C(=O)O)cc1	2294637	RDUXAKCDGXSEMM-KRWDZBQOSA-N	406.394	3.821	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(Cl)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	4183023	XCSZIXCHDGKEGT-LJQANCHMSA-N	419.930	3.734	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccccc3Br)c2C#N)C1	4275179	AYHXPYKBLNYDHJ-UHFFFAOYSA-N	404.289	3.539	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)cc1	12418425	WFPBYSAUCBHLOY-UHFFFAOYSA-N	408.483	3.636	30	40	HHEB	
N#Cc1ccc(-c2ccc(OCC(=O)NCCc3ccc4c(c3)OCCO4)cc2)cc1	14220162	YNVUMMWQXPMIMA-UHFFFAOYSA-N	414.461	3.734	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1cccc(OCc2ccccc2)c1	18190413	SJAAYOORCBOPJY-NRFANRHFSA-N	401.470	3.910	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)cc(C)c2)CC1=O	33320897	GYQDGLPUFPGBLF-WOJBJXKFSA-N	419.525	3.595	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1C#N	34765194	MCAZKCMISIPNFF-SSDVNMTOSA-N	417.332	3.718	30	40	HHEB	
C#CCN(Cc1ccco1)C(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1	63401369	APWNQYFIMABJGR-UHFFFAOYSA-N	406.408	3.507	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310508	JFQBOLCVHLXWAA-YYWYVRDCSA-N	424.588	3.513	30	40	HHEB	
Cc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c1	408728111	HVXOQEKFEBBYER-SRZRKRBTSA-N	407.469	3.919	30	40	HHEB	
Cc1nc(SCC(N)=O)c(C#N)c(-c2cccs2)c1C(=O)Nc1ccccc1	3075084	HIIOYSJXIDJMMV-UHFFFAOYSA-N	408.508	3.820	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ncc(Br)cc2Br)c1	3157049	GCWHIRREQJQKQH-PJQLUOCWSA-N	401.014	3.971	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1	6621946	HXWQOJXSSGTXIK-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCCCCC2)sc2c1CCN(Cc1ccccc1)C2	8560198	RNTIEHKDHIRARE-UHFFFAOYSA-N	408.571	3.993	30	40	HHEB	
COc1c(Br)ccc2c1/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	13407491	DRTHKKSTKINRQL-PDGQHHTCSA-N	407.180	3.646	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1[S@](=O)CC(=O)N(c1ccccc1)C(C)C	35683101	AKQBKQMKDIBEKC-PMERELPUSA-N	422.554	3.604	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	105410522	SELYMCAUSVIPHV-IBCAVSNYSA-N	415.287	3.545	30	40	HHEB	
C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCC2	5033573	CEMQKUYQMCDIMJ-LBPRGKRZSA-N	410.528	3.594	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O	6739623	JTZMQLXQCPJJLW-QGZVFWFLSA-N	408.435	3.640	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1Br	6816326	WHMJXUOHCMXQGF-AWEZNQCLSA-N	404.289	3.697	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3ccccn23)n(-c2cccc(F)c2)c1C	9429093	KUBKTMLXOYRBJG-UHFFFAOYSA-N	420.473	3.878	30	40	HHEB	
C=CCn1c(SCCS(=O)(=O)c2ccccc2)nc2ccc(Cl)cc2c1=O	10888370	AGFXRBILOBQCGG-UHFFFAOYSA-N	420.943	3.802	30	40	HHEB	
CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@H](C#N)C(=O)OC)ccc12	32923289	UWHKEEVGXZTADZ-INIZCTEOSA-N	415.405	3.871	30	40	HHEB	
C[C@@]1(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)CC(=O)N=C2C=CC=CN21	40158007	XKZRAKVJMIUSDU-DEOSSOPVSA-N	412.449	3.549	30	40	HHEB	
O=S(=O)(/N=C(\O)[C@@H]1CCCC[C@@H]1C(F)(F)F)c1ccc2c(c1)OCCCO2	48536333	XQNYJPFOBKZIFG-OLZOCXBDSA-N	407.410	3.862	30	40	HHEB	
CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@H]1c1ccc([N+](=O)[O-])cc1	4170962	JWVKTDUWXSYLSD-KRWDZBQOSA-N	418.446	3.550	30	40	HHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1	4699831	HPKAVABYTZPGCE-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(OC)c1	14091833	BVJNORHJRJLQEO-UHFFFAOYSA-N	424.526	3.803	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21	102666040	WHNVCGGPGNULAM-YPAWHYETSA-N	410.433	3.975	30	40	HHEB	
CCOC[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218178163	SQKZYCTXWNTZSU-AABGKKOBSA-N	419.886	3.555	30	40	HHEB	
Cc1c(Cl)cccc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	222665289	VCQYLZXXHYSWAX-UHFFFAOYSA-N	419.934	3.899	30	40	HHEB	
CCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC	408914499	QDCMGEQKCWLTBV-UHFFFAOYSA-N	400.814	3.753	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2sc3c(c2c1=O)CCCC3	1094049	DJHPJYNZJFHTAB-UHFFFAOYSA-N	416.528	3.550	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1	1440267	HGTSHSMNNIXMTE-YIKPVDIZSA-N	422.481	3.935	30	40	HHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C#Cc3cccs3)c2)c1	12766122	SJSPMBYAALNTPR-UHFFFAOYSA-N	410.520	3.651	30	40	HHEB	
CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	11691963	CCIDEZDQNZCDIP-XYJFISCASA-N	410.518	3.830	30	40	HHEB	
N#C[C@H](c1nc2ccccc2[nH]1)c1cnn(-c2ccccc2)c(=O)c1Br	27643797	QHFWCQASMACVPN-ZDUSSCGKSA-N	406.243	3.527	30	40	HHEB	
N#Cc1ccc(OCCO/N=C(/N)c2ccc(Cn3cnc4ccccc43)cc2)cc1	65564094	KDZLRNCIMPOHFC-UHFFFAOYSA-N	411.465	3.672	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCOC)c1	6732795	PVXZSBJSTDCDEU-NRFANRHFSA-N	405.450	3.858	30	40	HHEB	
CCCCCCCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C	8435026	YKJGYGUKIRAWOW-UHFFFAOYSA-N	403.571	3.944	30	40	HHEB	
O=C(Oc1ccccc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc(Cl)cc1	409407780	HPJGEAPAJHPKMC-HZVDNRATSA-N	420.852	3.700	30	40	HHEB	
COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)cc1OC	38654363	ATAQHFHOSJJBMH-UHFFFAOYSA-N	416.481	3.979	30	40	HHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)c1	12418737	ZSATXISIRUKGBN-ZHACJKMWSA-N	414.465	3.688	30	40	HHEB	
N#Cc1ccc(N2CCC([C@@H]3CCCCCN3S(=O)(=O)c3ccccc3)CC2)nc1	69876178	YGFFIWKZFLFEOP-QFIPXVFZSA-N	424.570	3.803	30	40	HHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1	4114980	YTMUEDRHVNYOJV-WQFQCULDSA-N	419.477	3.767	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Oc3ccc4ccccc4c3)CC2)cc1	8884010	VYIPQLWZDZLNKA-UHFFFAOYSA-N	420.490	3.718	30	40	HHEB	
N#Cc1cccc(OCCN2CCC3(CC2)C[C@@H]3c2nc(-c3cccnc3)no2)c1	71890632	OLRNEOVEDWKVFD-HXUWFJFHSA-N	401.470	3.652	30	40	HHEB	
N#Cc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccccc3s2)cc1	22997247	WDZFQUXCPJXUBO-UHFFFAOYSA-N	406.511	3.537	30	40	HHEB	
COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	10219488	UZUHDDPLBLZHAJ-UHFFFAOYSA-N	418.540	3.700	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1	4987472	OTNHQLWJIQUJCV-SJLPKXTDSA-N	407.466	3.717	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1	6477227	YQBLTFGCKWDBSB-UHFFFAOYSA-N	408.527	3.760	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1	8844471	QUGMZXIIRNZYKJ-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)s1	9451414	DAVIEIJRIWUJJO-UHFFFAOYSA-N	419.919	3.576	30	40	HHEB	
CC1(C)Cc2c(C#N)c(SC(=O)c3ccccc3)nc(N3CCOCC3)c2CO1	20826922	TXAJEESQPPCJRQ-UHFFFAOYSA-N	409.511	3.574	30	40	HHEB	
Cc1cc(N2CCC(C(=O)N3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N	26136124	LAAKAIHSWMQBTG-UHFFFAOYSA-N	401.514	3.897	30	40	HHEB	
C[C@@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2C1	34878997	SGKAPAQOKPOBJJ-CYBMUJFWSA-N	417.556	3.596	30	40	HHEB	
N#Cc1c(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)cn2ccccc12	40086059	SMEYXBCBTCGOLS-UHFFFAOYSA-N	401.466	3.677	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310361	HWRLUAOOVCCYMP-OOADYSHXSA-N	424.588	3.513	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)cc1C	102708191	QTMWRVLDYMLJGZ-JBCNATCCSA-N	424.497	3.637	30	40	HHEB	
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)N(C)C2=S)cc1	409032335	CSOQUVDLVDEVKA-AQTBWJFISA-N	423.494	3.601	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(F)cc1	409246452	IQESGLIMMLCIOL-SYFXMVHNSA-N	400.431	3.913	30	40	HHEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1	102644591	BFGKWLVQLUXXIO-GROYHEBESA-N	420.248	3.890	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@@H]2c2cccs2)n(C[C@@H]2CCCO2)c1C	8346208	KVXPNVMTKBSVNW-PKOBYXMFSA-N	412.559	3.993	30	40	HHEB	
CCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(OC)c3O)cc2)CC1	8814647	XCYVGERKNUSSAM-OEAKJJBVSA-N	401.894	3.863	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	12438248	KZZRHXKKXFBCII-YXKDWKSPSA-N	408.501	3.734	30	40	HHEB	aggregator
CCN(CC)C(=O)c1sc(NC(=O)c2ccc(OC)c(OC)c2)c(C#N)c1C	871955	LVCCIRZECFBGGO-UHFFFAOYSA-N	401.488	3.680	30	40	HHEB	
CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1	21356274	WOFYSDOAKZPOKI-QHCPKHFHSA-N	421.497	3.949	30	40	HHEB	
C[C@@H](CCC[C@@H](C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1	104184949	LBNFNRQHFFCJDC-CALCHBBNSA-N	412.529	3.745	30	40	HHEB	
COc1c(/C=N/c2ccc(OCC(=O)N3CCOCC3)cc2)ccc2ccccc12	59461515	NKALNMHQARUEPL-PCLIKHOPSA-N	404.466	3.837	30	40	HHEB	
CC[C@H](C)NC(=O)[C@@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	58263809	HNDPMLFETDRIHF-CMKODMSKSA-N	410.562	3.626	30	40	HHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@@H](C(=O)c3ccccc3)[C@@H]2C1=O	13683600	YJULUHDKCLEFCY-WBADGQHESA-N	412.489	3.639	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl	26602366	UGKJVUGUDLMQRB-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
CC(C)(C)c1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311343	SXGFDPQQMYLQTD-UHFFFAOYSA-N	416.481	3.975	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@H](Cc2ccccc2-c2ccncc2)C1=O	72351351	QNAYJSRTTAFEIU-HSZRJFAPSA-N	403.526	3.707	30	40	HHEB	
Cc1cc2c(cc1CN1CCC[C@@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	585293752	LTVQWSYRMAUAHL-HXUWFJFHSA-N	414.469	3.861	30	40	HHEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)cc1	105757664	MCXQQOIHWOHRLK-LRWZUSMTSA-N	417.918	3.947	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Br)c1	2503486	QJZOCNIDICTHJG-MRXNPFEDSA-N	421.316	3.829	30	40	HHEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccccc4Cl)nc3C#N)CC2)cc1	8844462	RLZLOWRDBPVPPW-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	4309516	IKGKUQUHHUPUEL-KRWDZBQOSA-N	402.244	3.947	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccc2c(c1)OCO2	9290053	GUKKBZACVFPJQF-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(S[C@H](C(=O)OCC)c3ccccc3)nnc12	9635472	IWBKENHSGHUVOK-SFHVURJKSA-N	420.494	3.627	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccccc2)cc1	9849942	QLQCEPXPYZDLGU-XUHQXNLQSA-N	424.478	3.683	30	40	HHEB	
Cc1ccc(NC(=O)C(=O)[C@@H]2C(=O)C3=C(CC2(C)C)N[C@H]2C=CC=C[C@@H]2S3)c(C)c1	31842116	HTTONUYUSXNQTO-WDSOQIARSA-N	422.550	3.837	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)c1	250006437	JFQBOLCVHLXWAA-KBZGJKAJSA-N	424.588	3.513	30	40	HHEB	
COc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c2c1	44166843	MNWDAHPOAGLUOM-UHFFFAOYSA-N	414.509	3.956	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1cn(-c3ccccc3)nc1-c1cccnc1)n1ncnc1N2	5306451	TWYCRJVDKNLPDK-JOCHJYFZSA-N	409.453	3.548	30	40	HHEB	
CC(C)/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C(C)C	101772062	QWWDSPZAGYFQRS-STGLLQLASA-N	412.353	3.895	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1nc(C)cs1	6478997	ZNMDMNUUUQHWKC-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccccc1F	23223452	UBQTWEMRXWXKME-UHFFFAOYSA-N	422.456	3.767	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(O)c1	1440266	OGRLJLSYBVESHM-DRAMBROLSA-N	408.454	3.632	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CNc1ccc(Br)cc1Br	36395727	OEGACVXQGUGEFS-AWEZNQCLSA-N	403.118	3.678	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	4436003	UKBHODFBVKNRRY-ZUOKHONESA-N	408.483	3.773	30	40	HHEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(C(C)C)cc1)C1=C(N2)c2ccccc2C1=O	4520065	YVQYNBIHTOTTKX-GOSISDBHSA-N	413.477	3.845	30	40	HHEB	
Cc1cccc(NC(=O)c2ccccc2NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1	408599680	JCDZCTWKNKNPPC-UHFFFAOYSA-N	414.465	3.536	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1[S@@](=O)CC(=O)N(c1ccccc1)C(C)C	35683102	AKQBKQMKDIBEKC-SSEXGKCCSA-N	422.554	3.604	30	40	HHEB	
Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)c2)cc1	251505370	YCEIIVDIPQMCJQ-JTFZPLGDSA-N	412.489	3.961	30	40	HHEB	
COc1cc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc([N+](=O)[O-])c1O	19286723	DPEQGZUAFSZPDM-RIYZIHGNSA-N	405.819	3.854	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(C)cc3)ccc21	9167273	MKZQXHPIXGNGMD-UHFFFAOYSA-N	414.527	3.875	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C)s3)ccc21	9167036	GQDHURVEAKRPAO-UHFFFAOYSA-N	406.529	3.795	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1	102661212	CQLOXAKHFMNZFR-SJTPKYKMSA-N	412.964	3.522	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)CC)c1ccc(Cl)cc1	4965233	GEPNHILDFXBKNB-INIZCTEOSA-N	406.939	3.866	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O	22574626	OLMBKWFLAHMCLU-ZDUSSCGKSA-N	402.903	3.909	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2Cl)NC1=O)Nc1ccccc1	18193151	ZPGDQYJXCNJNGJ-LKKXKRCMSA-N	421.309	3.944	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc1OC	18198424	DFDRJIAFNOZOGL-XCLFUZPHSA-N	408.483	3.773	30	40	HHEB	
C=CCN(CC(=O)Nc1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1	6558628	FNVYDRFMBAKZKZ-UHFFFAOYSA-N	408.907	3.554	30	40	HHEB	
CC(C)(C)c1nnc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)[nH]c1=O	15230837	HEEFZWOMXROKKO-KEBDBYFISA-N	416.279	3.931	30	40	HHEB	
C=CCN(Cc1ccc(Br)s1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]	24574403	DCRPVYSHMIDEPV-UHFFFAOYSA-N	410.293	3.706	30	40	HHEB	
CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	4083822	WREGFCMXQZDLER-PDUMRIMRSA-N	402.531	3.772	30	40	HHEB	biogenic
CN(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	6812727	HYCSXHSMNDFCNL-APWZRJJASA-N	412.511	3.571	30	40	HHEB	
CC(=O)c1c(C)[nH]c(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1C	3279938	WIJJTTFDJGDQAH-SNVBAGLBSA-N	413.499	3.688	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC	4189484	IPBSQTWWNGINBA-WHIIXXIBSA-N	422.481	3.935	30	40	HHEB	
CC(C)(C)c1ccccc1OC/C(O)=N/S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	40129909	MMKUGOKQNYSFBR-UHFFFAOYSA-N	406.460	3.758	30	40	HHEB	
C[C@@H]1CCc2sc(C(=O)N3CSC[C@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1	65562810	OHAVJSSKKNCFTQ-DYVFJYSZSA-N	411.552	3.898	30	40	HHEB	
COc1ccc(C2=NN(C(=O)CN(CCC#N)CC3CC3)[C@@H](c3ccco3)C2)cc1	72308446	SQHBKASUFUGYBM-OAQYLSRUSA-N	406.486	3.592	30	40	HHEB	
C=CCNc1c(C(=O)N2CC[C@@H](C)N(Cc3ccccc3)CC2)nnc2ccccc12	96012434	YWWYPEMAZDRNJR-LJQANCHMSA-N	415.541	3.964	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O	101315386	SXLZUMBCHUOBQR-OACQNMCBSA-N	408.454	3.632	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102512270	RYNIEGDRLIFUCP-LFVOPCPISA-N	404.378	3.810	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1	224968290	OOLFZBJGCBTKKR-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(OC)c(F)c1	225098713	LEPIRIHLTSSOLF-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)cc2)cc1	251509516	ZERGNMJAXDDIKL-JTFZPLGDSA-N	412.489	3.961	30	40	HHEB	
O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)c(O)c(Br)c1	409066084	AKJAYTTZWJWDNN-OMCISZLKSA-N	416.029	3.666	30	40	HHEB	
CCOC(=O)COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC	409108601	VLCDQYBGZMJLJL-YSURURNPSA-N	411.380	3.887	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O	4189257	SXLZUMBCHUOBQR-ZQBYOIRZSA-N	408.454	3.632	30	40	HHEB	
O=C1C(Cl)=C(N2CCC(C(=O)NCc3cccs3)CC2)C(=O)c2ccccc21	5903472	RWDCIFURAAIJSC-UHFFFAOYSA-N	414.914	3.606	30	40	HHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	6783486	HEWYTMAZMBQJFQ-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
Cc1c(Cl)cccc1NC(=S)N/N=C/c1c(C)c(=O)n(-c2ccccc2)n1C	8182855	QPASWBJDFARNHB-WSDLNYQXSA-N	413.934	3.767	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1cccnc1	16726181	KHKKAATVLHZXTA-LBPRGKRZSA-N	401.442	3.924	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1	18203394	RRVLTZAFAAMDRA-QUCCMNQESA-N	411.429	3.592	30	40	HHEB	
N#CCCN1CCN(C(=S)c2ccc(-c3ccc(Br)cc3)o2)CC1	19891914	UZXMKVCLRLQEOW-UHFFFAOYSA-N	404.333	3.916	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCc3ccccc3OC)CC2)nc2ccccc21	72347670	JKGAEDJBWMFQIM-UHFFFAOYSA-N	404.514	3.764	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1	100175866	SMXYZILQXMJANA-UDWXJMKPSA-N	416.477	3.805	30	40	HHEB	
CCOc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OC	101141013	MUOXTIDIOFVLDJ-UHFFFAOYSA-N	415.449	3.865	30	40	HHEB	biogenic
Cc1ccc(-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)cc1[N+](=O)[O-]	253579640	ZWMKUVFQSLIGAV-ZJDAUVLVSA-N	417.421	3.550	30	40	HHEB	
COc1cc(/C=N/Nc2nc(C)cs2)ccc1OS(=O)(=O)c1ccc(C)cc1	409064495	CQBWPWUMJMAVEY-RGVLZGJSSA-N	417.512	3.982	30	40	HHEB	
C#CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1	409303927	IOJBUTPLVVJUCH-UHFFFAOYSA-N	410.271	3.616	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1	4189049	TVSVFLFXWQDJOI-OTPBECDQSA-N	405.498	3.984	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	5019319	DSLONOBPASJHBV-DLBIPZBISA-N	405.410	3.694	30	40	HHEB	
COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)ccc1OCC(=O)O	8781003	SMBOJKBAOBQNRG-CXUHLZMHSA-N	418.858	3.704	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)cc1OC	18219472	SZUXSPDFLHFXPC-QGZVFWFLSA-N	400.504	3.675	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015452	SISKFZCPIUMRNW-HSZRJFAPSA-N	403.526	3.564	30	40	HHEB	
COc1ccc(-c2c(C#N)c(N)nc(SCc3ccco3)c2C#N)c(OC)c1OC	20094656	HYZXSKKVFJJNFV-UHFFFAOYSA-N	422.466	3.985	30	40	HHEB	
C=C(Cl)COC(=O)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O	25051124	GVKSTAQHRRJEQO-UHFFFAOYSA-N	403.287	3.731	30	40	HHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)C1=O	32124721	ZNSVDEQSSBUUAI-LFIBNONCSA-N	423.450	3.702	30	40	HHEB	
Cc1ccc2[nH]c(C(=O)N3CCN(c4oc(-c5ccco5)nc4C#N)CC3)cc2c1	32818172	DFNJZCAZHBVKOZ-UHFFFAOYSA-N	401.426	3.558	30	40	HHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1	102877968	FNWHTGOMFKCFPI-MRJHHRETSA-N	400.434	3.712	30	40	HHEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1	408529070	BZBFFXSRJAZWIK-OAHLLOKOSA-N	414.259	3.667	30	40	HHEB	
CC(=O)c1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	408751737	CAJBAZCFXKRCII-AYIBLLACSA-N	421.452	3.639	30	40	HHEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)C(=O)c4ccccc43)c2C#N)C1	409369738	FRBWOBCTIYUPQV-CYBMUJFWSA-N	421.522	3.939	30	40	HHEB	
CCN1CCN([C@H](C)CNc2oc(Cc3cccc4ccccc34)nc2C#N)CC1	526052261	MAIRASUOZNDXJQ-GOSISDBHSA-N	403.530	3.728	30	40	HHEB	
Cc1cc(C)c(C#N)c(N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)n1	1889186895	IWNRKHCBTGEHNW-UHFFFAOYSA-N	405.477	3.644	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)Cc1ccc(Br)cc1	3307491	AVRKLARMNRQHNY-UHFFFAOYSA-N	407.651	3.699	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C/c3cc4c(cc3C)OCO4)S2)cc1[N+](=O)[O-]	408989122	KANJACCSGFYJPT-IDUWFGFVSA-N	413.411	3.532	30	40	HHEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2ccccc2C(=O)c2ccccc2)c(F)c1	409211733	JZIISUSTAFTHGY-UHFFFAOYSA-N	402.381	3.724	30	40	HHEB	
Cc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	32506641	VQXKLHDAYYRDFE-HTSCIXTASA-N	406.573	3.567	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCC(C(=O)NCCc2ccc(F)cc2)CC1	40072390	OTZCNQKLVLNKLN-UHFFFAOYSA-N	408.433	3.521	30	40	HHEB	
CCOc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)ccc1O	813577	FENGQNVVDWLKOH-JOCHJYFZSA-N	420.465	3.799	30	40	HHEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1F	4953164	BCGJGTSOXYSSNX-JNCYCUAHSA-N	409.413	3.668	30	40	HHEB	
C[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2	8560196	UYVZNYSAHOYQDK-KRWDZBQOSA-N	408.571	3.991	30	40	HHEB	
Fc1ccc(Nc2nc3nonc3nc2N/N=C/c2c[nH]nc2-c2ccccc2)cc1	8742123	MXOZQWVRMMLCLK-FOKLQQMPSA-N	415.392	3.732	30	40	HHEB	
O=C(/C=C/c1ccc2ccccc2c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	24758754	JXBSZGRDSWELGZ-WUXMJOGZSA-N	407.491	3.757	30	40	HHEB	
C=CCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nnc1-c1ccc(OC)cc1	5209002	MZJSKVUFOZXAPD-HZPDHXFCSA-N	400.548	3.736	30	40	HHEB	
C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1	9483227	QDFVELFJDGPZPV-INIZCTEOSA-N	404.514	3.662	30	40	HHEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O	409403991	OGFMIQYVMVAOFN-UHFFFAOYSA-N	413.433	3.880	30	40	HHEB	
N#Cc1ccc(N2CCC[C@H](c3n[nH]cc3NC(=O)C3CCCC3)C2)cc1[N+](=O)[O-]	522045924	NJUPIKNCTCLLLV-INIZCTEOSA-N	408.462	3.702	30	40	HHEB	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N[C@H]1CCC[C@@]1(O)C#Cc1ccccc1	226811179	NMDQCJKWNROMNM-JCYRPKCISA-N	405.538	3.864	30	40	HHEB	
Cc1c(C)n(-c2nccs2)c2ncn3nc(CO/N=C\c4ccccc4)nc3c12	95101283	NZESSWYCTUJTAT-RMORIDSASA-N	403.471	3.692	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc([N+](=O)[O-])c3C)n2)n[nH]c1=S	12951938	YNMCQCBZXXWLJF-UHFFFAOYSA-N	416.488	3.643	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1	801606	RMUCEPOSQSLYKU-HXUWFJFHSA-N	404.422	3.852	30	40	HHEB	
C#CC(CC)(CC)NC(=O)COC(=O)c1cccnc1Nc1ccc(OCC)cc1	12522801	GGMGIIHFSUBQAW-UHFFFAOYSA-N	409.486	3.689	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)Nc3nnc(C(CC)CC)s3)ccc2c1=O	26562840	KSBMFTQJJUIQPD-UHFFFAOYSA-N	415.544	3.879	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C#N	3308887	CYPVPPRSXYEXNK-UHFFFAOYSA-N	401.797	3.958	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccc(C)o2)cc1OC	18200512	OFMPRNLPVAPUSU-RNODOKPDSA-N	421.453	3.992	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1F	13727058	VBDNPPSHQPGBRH-LJQANCHMSA-N	408.385	3.601	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)NC1CCCCC1	4512828	DESOWUFGIXKXFH-UHFFFAOYSA-N	400.479	3.784	30	40	HHEB	
Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2)ccc1Br	4936947	PQYQLOWWZYLHJO-UHFFFAOYSA-N	411.683	3.848	30	40	HHEB	
O=C(O)c1cccc(N/N=C/c2ccc(/C=N/Nc3cccc(C(=O)O)c3)cc2)c1	4934184	RNFCHCIXDJIZSO-RNIAWFEPSA-N	402.410	3.975	30	40	HHEB	
CN1C(=O)[C@@H](Cc2ccc3c(c2)OCO3)S/C1=N/c1ccc(Br)cc1	409144429	LDHHDCFLWTZALS-IGGDJGDASA-N	419.300	3.982	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccnc2)[C@@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21	16037414	KJMPHWXVLNAGOD-ZRBLBEILSA-N	403.445	3.761	30	40	HHEB	
C=CCc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1O	408788549	LCCRIJAUJKRNEU-FQEVSTJZSA-N	417.461	3.871	30	40	HHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1	408710380	ZTFHMPDLUJDRTH-UHFFFAOYSA-N	409.530	3.950	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O	408803538	QGCADURDOUFRRK-QGOAFFKASA-N	408.841	3.581	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)cc1	224870703	OASMFTXDBAVZQQ-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
CCCC/N=C(\O)Cn1c(=O)n(-c2cccc(OC)c2)c(=O)c2c(C)c(C)sc21	34858490	ZVCHQOJAPOCSTD-UHFFFAOYSA-N	415.515	3.596	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc([N+](=O)[O-])cc1	4188785	STQPJPZIRQQOBU-GCKAQTDUSA-N	407.426	3.826	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@@H](C)c1ccccc1	5754565	MAKUUJWVJWIQDZ-NPQOUYBPSA-N	404.492	3.827	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(F)c3)ccc21	9166978	AEHQJRANGSRLHJ-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@@H]1c1cccs1	13692895	ZFXGSDWTWIXHCD-IBGZPJMESA-N	409.511	3.759	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccno2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015235	HEDAAPIQMVVIKO-QFIPXVFZSA-N	415.493	3.671	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N/OC(=O)Cc1ccc([N+](=O)[O-])cc1)CC2	32131518	QXGTUDNKPZNWNY-HMMYKYKNSA-N	419.231	3.802	30	40	HHEB	
COc1cc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc(OC)c1	35288629	PYODWLSKQNDOAG-UHFFFAOYSA-N	423.450	3.583	30	40	HHEB	
C[C@@H](NC(=O)Nc1cccc(OCCCC#N)c1)c1ccccc1NS(C)(=O)=O	69380774	ITHKOSASHHXCNL-OAHLLOKOSA-N	416.503	3.623	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@H]1CCc2ccccc21	89633224	DOZHCZWKHSRVFJ-NRFANRHFSA-N	416.550	3.899	30	40	HHEB	
CC[C@@H](C)n1cnc(S(=O)(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)c1	97164888	JCKCOBVSBBOQQE-CYBMUJFWSA-N	400.426	3.982	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1	104185293	VYFMFGGHQSYAGY-WOOAAIBNSA-N	407.495	3.765	30	40	HHEB	
C=CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc(Br)cc1	224734452	QHJJXRMZTNCADR-UHFFFAOYSA-N	410.289	3.602	30	40	HHEB	
CCCCc1ccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11907286	ZKVROMNCYNUIMO-MYLWSRITSA-N	408.589	3.677	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1	102510809	RADIMLHXOAMVNP-MRJHHRETSA-N	401.466	3.704	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccn2)/C1=C(\O)c1ccc(Cl)cc1	102805666	KRMKRIWSEOVBPS-LFVOPCPISA-N	405.841	3.752	30	40	HHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1	12413038	WNHAPTSSAIGBCZ-XLNRJJMWSA-N	406.427	3.909	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C(\Sc2nnc(CC)o2)C(=O)O)cc1OCC	214859807	KBSCRUINBWMIHU-UVTDQMKNSA-N	408.863	3.914	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCOc2ccc3ccccc3c2)cc1)S(C)(=O)=O	223601289	RCYGZKNZDKVCOZ-UHFFFAOYSA-N	424.522	3.601	30	40	HHEB	
N#Cc1c(SCC(=O)Nc2ccc(F)cc2Cl)sc2c(O)cc(=O)[nH]c12	13990385	LZABEXDBIBWTGX-UHFFFAOYSA-N	409.851	3.690	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)Cc1cc(Cl)c2c(c1)OCCCO2	36438388	AWJDPCGNTIMOKV-UHFFFAOYSA-N	400.862	3.598	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	13208366	UBKHNJPIYUSRQS-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccccc1	100973388	VVAFHFALZUQBCW-RABLAQOOSA-N	414.508	3.542	30	40	HHEB	
COC(=O)/C(C(C)=O)=C1\N=C(NC(=O)c2ccc(Cl)cc2Cl)c2ccccc21	1889139	RTUGPDGRDMTDAZ-MSUUIHNZSA-N	417.248	3.657	30	40	HHEB	
COc1cccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC	5203418	UQWXAIIGKYETIF-VFNWGFHPSA-N	402.454	3.711	30	40	HHEB	
Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	10218526	SMKQKFCLHWDSLA-UHFFFAOYSA-N	402.541	4.000	30	40	HHEB	
N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1NCCCN1CCOCC1	12418870	AZFPDMOZBOFJBR-UHFFFAOYSA-N	408.458	3.519	30	40	HHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1S[C@H](C)C(=O)Nc1cc(C)no1	32885752	SHOWINXRZJZVBJ-CYBMUJFWSA-N	417.466	3.598	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1	59139847	JKSVASRVGYTALI-UHFFFAOYSA-N	406.507	3.593	30	40	HHEB	
COc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OCC(=O)O)c(Cl)c3)S2)cc1	59678449	NDKNKEUMXIMKDV-SXGWCWSVSA-N	418.858	3.704	30	40	HHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101309359	AUADAQVWAYKGHA-NJOYMBDGSA-N	420.600	3.875	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)c1	220279206	TYWHGOOUWGBZQW-MRXNPFEDSA-N	402.516	3.607	30	40	HHEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1cc(C(C)C)c(OC)cc1C	224709332	WWQYILUVJPXQPH-UHFFFAOYSA-N	402.516	3.844	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(c3ccccc3)S2(=O)=O)cc1	225951019	NJJGLKQVEBDUFX-NRFANRHFSA-N	400.500	3.579	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	408702530	HRFRZFVWYAEXAA-HXUWFJFHSA-N	424.453	3.988	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1	102593884	MFIBFXQBWYXXGR-VFAFWLKOSA-N	412.964	3.522	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCc2ccccc21)OCCO3	1354950	KHGPSRSUCTXCNY-UHFFFAOYSA-N	417.490	3.949	30	40	HHEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2C)c(C#N)c1C	1838529	GFWQGJVHHNSHNR-UHFFFAOYSA-N	401.513	3.849	30	40	HHEB	
Cc1ccc(Cl)cc1N1CCN(CC(=O)Nc2ccc(C#N)c(Cl)c2)CC1	58447263	KSICOHAYPJMHPJ-UHFFFAOYSA-N	403.313	3.934	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1cccc(C)c1	2445960	OLXSPIYZRNJPFN-UHFFFAOYSA-N	422.510	3.942	30	40	HHEB	
COc1cc(CCC2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc(OC)c1	12811607	QSCABCAXTVNLGX-UHFFFAOYSA-N	414.527	3.609	30	40	HHEB	
O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccccc2O)s1	4599278	QVRCDWFAEXYNKZ-ZVBGSRNCSA-N	408.395	3.976	30	40	HHEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cc(C)c(Cl)cc3OC)c2)c1	9440212	QEKSVJJRBJCVKJ-UHFFFAOYSA-N	424.840	3.625	30	40	HHEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1	408873353	UCSZSULSJBXNJC-WQRHYEAKSA-N	414.483	3.921	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OC)cc1	20171026	HRANIVDVFLVVDB-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1cccc(C)c1	409044036	ANRNOAXQMFEDJU-KEBDBYFISA-N	407.264	3.982	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1Cl	33936336	PYVYLBXBQYPKKM-DPZKZMLUSA-N	417.889	3.516	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@@H]2c1ccc(CC)cc1	4718082	VRPNFHHVMIRFPQ-HYFFOGBASA-N	407.466	3.636	30	40	HHEB	
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@@H]2C)OCO4)cc(OC)c1O	6004142	YUBASNZYWLTYMW-PECPSLTQSA-N	414.458	3.610	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1	6576880	KHMOANOOPDOELL-JZXOWHBKSA-N	408.502	3.726	30	40	HHEB	
Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1	7238834	CCCHFFAOXCVUMC-QHCPKHFHSA-N	420.538	3.841	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1	9412211	YZVYLKFSYHLKHB-HXUWFJFHSA-N	421.405	3.731	30	40	HHEB	
C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1	59523041	CVWJTCCOLJXJHS-SPMRAQLHSA-N	416.503	3.992	30	40	HHEB	
Oc1ccc(Br)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2	104103332	RXZXILJPDNVGLA-JMIUGGIZSA-N	408.365	3.922	30	40	HHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224762538	CKFZDUWLXLHMKE-UHFFFAOYSA-N	412.851	3.647	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccccc1C(F)(F)F	408536336	QYDVJPAODKMTBC-GFCCVEGCSA-N	409.751	3.960	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2C=C1	408742102	UVUHAHKPURLCSM-VUKDRACESA-N	409.445	3.861	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(C)C1=O	409231478	KQPUEGKXJXWJCC-HNNYNVTISA-N	409.511	3.766	30	40	HHEB	
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(F)c3F)C2=O)cc1	409341661	FGKFNIQQHNPNNC-VGOFMYFVSA-N	417.368	3.651	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccccn1)n1nc(C(F)(F)F)nc1N2	7496240	ONGBRLCUFXWVAK-QFYYESIMSA-N	401.348	3.701	30	40	HHEB	
CCCCCCCCOc1ccc(Br)cc1C=C1C(=O)NC(=O)NC1=O	109355405	AKOAQXMGTXHDFW-UHFFFAOYSA-N	423.307	3.938	30	40	HHEB	
CCOc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)c1	20673943	ONJVAZQMPBJAGK-LJQANCHMSA-N	420.513	3.723	30	40	HHEB	
Cc1cccc(-n2c(C)cc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2C)c1C	409008602	YNZJWDPYWKHSSB-ZMFRSBBQSA-N	422.508	3.923	30	40	HHEB	
Cc1ccccc1C(=S)N/N=C1\C(=O)N(CN2CCCC[C@H]2C)c2ccccc21	4545587	MPNOTKWTMNJVEH-PJXFJRINSA-N	406.555	3.843	30	40	HHEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)C4CC4)cc(C)c3C2=O)c(OC)c1OC	6719913	OUWYYIATHUMHGZ-ZDLGFXPLSA-N	410.422	3.952	30	40	HHEB	
Cc1cccc(C)c1NC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35292115	NKFRUTUGXXSWJC-UHFFFAOYSA-N	403.442	3.686	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634305	UHKLJCLGHGZXQW-IVHAYALXSA-N	421.371	3.785	30	40	HHEB	
N=C1S/C(=C\c2ccc(I)o2)C(=O)[C@H]1c1nccs1	137464949	DZDBAHKTPVKZBZ-YNKQSMSHSA-N	402.238	3.759	30	40	HHEB	
Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	4496205	AHUXUOQQFQAYDC-UHFFFAOYSA-N	402.541	4.000	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21	102666043	WHNVCGGPGNULAM-VSKRKVRLSA-N	410.433	3.975	30	40	HHEB	
CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NC(C)(C)C)C1	100168009	VIKVZXXYMIRQKM-UHFFFAOYSA-N	410.514	3.663	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1	4008727	WYPURTSDVYYXOB-QFIPXVFZSA-N	414.465	3.896	30	40	HHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccs4)n(C(C)C)c3cc12	5047433	DVSPNZCRVCRDSV-HIXSDJFHSA-N	402.479	3.818	30	40	HHEB	
COc1ccc(Br)cc1/C=C1\Oc2cc(OCC(=O)O)ccc2C1=O	5269686	RUMZIPIEUHZYJY-APSNUPSMSA-N	405.200	3.537	30	40	HHEB	
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2)cc1	226084504	SAENIDXGHLUOBL-UHFFFAOYSA-N	421.478	3.571	30	40	HHEB	
N#CCc1cccc(S(=O)(=O)Nc2ccc(-c3noc(C(F)(F)F)n3)cc2)c1	619462617	SNBAHRVQDUWRNM-UHFFFAOYSA-N	408.361	3.622	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(OC)c1O	664813	FAZKXSNLENPQGK-GZTJUZNOSA-N	422.506	3.577	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1[N+](=O)[O-]	1531225017	HVCPMVKSCUSVLP-RGVLZGJSSA-N	415.247	3.902	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19446457	KMWNWCWZXIYQND-QFIPXVFZSA-N	405.542	3.810	30	40	HHEB	
N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)c1	1776000623	BJDNKYVGWFSICV-QGZVFWFLSA-N	403.404	3.832	30	40	HHEB	
CNC(=O)c1ccc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1Cl	218507943	BWFGTGUWGFSEFS-UHFFFAOYSA-N	424.913	3.540	30	40	HHEB	
Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)NCc3ccccc3)c2C#N)cc1	20348527	HAUUUMOWNJLLLJ-UHFFFAOYSA-N	413.506	3.791	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1C	102929467	QVXVGKTVMOSVBP-MRJHHRETSA-N	424.497	3.637	30	40	HHEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2csc3ccccc23)CC1	22912848	IBYYCHZFNVQXSD-QGZVFWFLSA-N	404.539	3.918	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	801611	PHHJHYRMEODUAM-FQEVSTJZSA-N	421.453	3.543	30	40	HHEB	
FC(F)Oc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc3c(c2)OCCO3)cc1	3312555	AIJBZHIFMSYPRV-UFFVCSGVSA-N	404.398	3.862	30	40	HHEB	
CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	6378415	MWIFXNIRCRVRHD-QGZVFWFLSA-N	411.259	3.587	30	40	HHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1O	409094725	FTVWXVUYAOVQDS-YBFXNURJSA-N	406.236	3.650	30	40	HHEB	
C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)nnc1-c1ccc(OC)cc1	18068191	MZJSKVUFOZXAPD-IYBDPMFKSA-N	400.548	3.736	30	40	HHEB	
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409401583	BKHSMECCHZZTON-UHFFFAOYSA-N	414.377	3.583	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1ccc(F)cc1	408589790	MWEGQDCKFKBMTE-NQODBETPSA-N	403.457	3.620	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2ccc(-c3cccs3)cc2)C1=O	72351503	DQAFKZNDFIEUAQ-OAQYLSRUSA-N	417.534	3.892	30	40	HHEB	
C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc2c(c1)OCCO2	224828442	SQEZOJRDGLMGBR-UHFFFAOYSA-N	410.289	3.602	30	40	HHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)s1	136806059	LHXVVHYIISGCAL-XSEWGKRKSA-N	405.501	3.544	30	40	HHEB	
CSc1nc(N/C=C(/C(=O)c2cccs2)C(=O)C(F)(F)F)nc(C2CC2)n1	100291016	TYWXRRJYGUKJBY-CLFYSBASSA-N	414.434	3.843	30	40	HHEB	
N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1	6669187	NSYKNQCYJSCKIG-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)ccc1O	102488794	KRULOHOKQPCVAI-NHFXJNLRSA-N	405.406	3.616	30	40	HHEB	
Cc1nnc(NC(NC(=O)c2ccccc2F)(C(F)(F)F)C(F)(F)F)s1	2050066	AFPPUVYHIVXJTL-UHFFFAOYSA-N	402.295	3.648	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1cnccn1	2393352	QLCIBBLAPXOADJ-UHFFFAOYSA-N	400.895	3.614	30	40	HHEB	
Cc1cccc(C)c1OC[C@@H](O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1	3068083	UMZTYUKRDUIAEM-IBGZPJMESA-N	421.355	3.765	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)c(C#N)c1C	4570305	FQGCJZUFGCMONN-ZDUSSCGKSA-N	417.556	3.910	30	40	HHEB	
Cc1ccc(O)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	8367760	MUGUHZPEAJKMFA-LDTBHDFISA-N	408.457	3.927	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCCCO3)nnc1-c1cccnc1	9515969	MGWSIGMEPAZBPO-UHFFFAOYSA-N	408.483	3.662	30	40	HHEB	
Cc1cccc(N2C(=O)C[C@@H](S/C(N)=N/c3ccc(Br)cc3)C2=O)c1	17994648	DMAZSRUKIHSDNM-OAHLLOKOSA-N	418.316	3.769	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2cccs2)C2CCCC2)cc1	40134276	YANIRTNHDIFDTB-FQEVSTJZSA-N	402.541	3.582	30	40	HHEB	
Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	59678447	XDKQARVFWDBTBG-LSHDLFTRSA-N	423.381	3.855	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(Cl)ccc21	101041722	UISHDMKHUADJQS-ZZEZOPTASA-N	406.916	3.687	30	40	HHEB	
Cc1ccc(C(=O)N2C[C@H](C)S/C2=N\c2cccc(S(=O)(=O)N(C)C)c2)cc1	101703356	HJQTXUBTDCYCDX-ANNUQZOISA-N	417.556	3.511	30	40	HHEB	
CC(=O)Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	408762151	JJOPOGUQGIZAPS-CAOOACKPSA-N	423.179	3.637	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(F)cc2)cc1	102697963	OZBZYUSXKYSCHK-LFVOPCPISA-N	419.412	3.641	30	40	HHEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])o3)N=C2O)c(C)c1	10489248	MXVDELRBRNOTIP-FRSZACSASA-N	415.431	3.595	30	40	HHEB	
CCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1OC	408912203	PZFLXGSMJZTVKM-JMIUGGIZSA-N	407.810	3.645	30	40	HHEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccccc1F	4524160	JKBOZJBSAWVQOB-ZDLGFXPLSA-N	400.431	3.520	30	40	HHEB	
N#CCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408750723	QWTFWJWYWXGXDA-GXHLCREISA-N	410.615	3.754	30	40	HHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1	9846316	VYEDKMHUAGKOHV-GTOLFZDISA-N	417.874	3.628	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1	409354598	AAMBISKYUMBTBV-UHFFFAOYSA-N	401.422	3.572	30	40	HHEB	
COc1ccc([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c(OC)c1	7739449	KFFMQDFAGFGJDM-SFHVURJKSA-N	411.527	3.901	30	40	HHEB	
C[C@H](Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O	409406617	XYABZDJANIJKLF-INIZCTEOSA-N	413.433	3.798	30	40	HHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@@H]3c3ccco3)oc12	20219426	XYWRGUTVPXKZIH-LJQANCHMSA-N	424.453	3.564	30	40	HHEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(F)c2)NC2Cc3ccccc3C2)n1	10493800	GEIZMQNLWPEXFF-UHFFFAOYSA-N	403.461	3.598	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2OC)cc1	102879932	OWVQBDNHIORVOP-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	1249782	DTFCAGHVHLXPTI-LGJNPRDNSA-N	416.485	3.530	30	40	HHEB	
C=CCN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	3371719	NPGGUHHHWYFMBN-UHFFFAOYSA-N	424.872	3.594	30	40	HHEB	
C=CCN1C(=O)N[C@H](c2c(F)cccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C	10354325	HBNAQQDRVPSQGS-KRWDZBQOSA-N	404.829	3.941	30	40	HHEB	
C=CCn1cnnc1SCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccc(F)cc1	11263837	HLPFYAHTAKWJGA-UHFFFAOYSA-N	424.505	3.672	30	40	HHEB	
CCOc1cc(OCC)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409067546	RGLJKUUGVOQHCS-VXLYETTFSA-N	409.240	3.996	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408537259	UUQLBTHVRRUACN-AWEZNQCLSA-N	420.650	3.704	30	40	HHEB	
C/C(=N\N(C)C)[C@@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841715	UCGJQBNQOAVGBX-VHWQSMPPSA-N	407.514	3.746	30	40	HHEB	
O=C(O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1	409284738	VTVSQZAWQVXFAV-UHFFFAOYSA-N	405.454	3.790	30	40	HHEB	
Cc1ccn2ncc(C(=O)Nc3ccc(OCc4cccc(C#N)c4)c(F)c3)c2n1	524146663	WGTVPWWJGGBSDL-UHFFFAOYSA-N	401.401	3.880	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	14408787	HOJFXQLTWKKRRI-VCHYOVAHSA-N	419.191	3.724	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	6813801	OHCRMFNVNAYNOW-LJQANCHMSA-N	404.378	3.966	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)ccc1O	100648466	YVDSOGRWEOYYED-WHEQGISXSA-N	419.481	3.648	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)cc1	102488533	UDFBJWMWSJMYBR-NHFXJNLRSA-N	411.454	3.611	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2c1	1354474	XMXPUBJPFXVRJD-UHFFFAOYSA-N	402.479	3.801	30	40	HHEB	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	2380232	IBRCTOCLUVRCFW-IBGZPJMESA-N	407.422	3.550	30	40	HHEB	biogenic
C=CCNC(=O)CN(c1cc(Cl)cc(Cl)c1)S(=O)(=O)c1ccc(C)cc1	4977030	MYQLSWPWISWHKO-UHFFFAOYSA-N	413.326	3.799	30	40	HHEB	
CC(C)N(C[C@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1)C(=O)OC(C)(C)C	40152920	FSYYMECMLZHPPO-SFHVURJKSA-N	421.563	3.604	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c1	72333065	CFKHAGWKARTTQM-QRQCRPRQSA-N	402.454	3.711	30	40	HHEB	
CCOC(=O)c1ccc(NC(=O)COc2ccccc2/C=N/c2c(C)n[nH]c2C)cc1	101549924	RPMYYCPGGNRGJQ-ZMOGYAJESA-N	420.469	3.971	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1	102803827	YUYXMZXSDLNFEB-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1	102864584	ZHIUZMZIAINVOM-NHFXJNLRSA-N	408.429	3.555	30	40	HHEB	
CC[C@H](C)NC(=O)[C@@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	106171011	HNDPMLFETDRIHF-NLWGTHIKSA-N	410.562	3.626	30	40	HHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl	222877960	ZBXPHETYTPLFDY-OAHLLOKOSA-N	404.869	3.577	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)SC1=S	408571975	DQISCEVKGYNCSH-UYRXBGFRSA-N	424.547	3.769	30	40	HHEB	
CCOc1cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OC(C)=O	408751872	DEWAUIMZBHYEFB-UNOMPAQXSA-N	412.467	3.911	30	40	HHEB	
C#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCCC)cc2)C1=O	408899989	QWJXQZMVHQYWBL-SILNSSARSA-N	418.449	3.544	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccccc2C)c2ccccc21	1889251	CTHWKWROGOFAMZ-VXPUYCOJSA-N	404.466	3.827	30	40	HHEB	
O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	3140364	REBAJOZXOJXEAT-NSHDSACASA-N	412.164	3.728	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1C	4993391	AHGJQDRKOABYIO-LBPRGKRZSA-N	400.533	3.719	30	40	HHEB	
CO/N=C(/C[S@@](=O)c1ccccc1C(=O)OC)c1ccc(Cl)cc1Cl	12951163	XLCWMLSXXLHIGI-GCNVJJAOSA-N	400.283	3.938	30	40	HHEB	
Cc1sc2ncn(/N=C/c3ccc(OCC(=O)O)cc3)c(=O)c2c1-c1ccccc1	13352524	OJVGRLUCJKKUBA-BHGWPJFGSA-N	419.462	3.779	30	40	HHEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC	13635485	OZFKHAMCOUSYQF-RUZDIDTESA-N	414.509	3.922	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	20561164	CNGYIJUOEZJSSY-ADLFWFRXSA-N	411.498	3.561	30	40	HHEB	
CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1ccc(O)c(Br)c1	36612619	MPMMGUHTPYADDR-KRWDZBQOSA-N	403.301	3.674	30	40	HHEB	
CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N	36627837	BMZNWJQNHJSEDB-HNNXBMFYSA-N	402.520	3.846	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1	257267990	MJULGNYIRNLUOU-AUSIDOKSSA-N	417.553	3.858	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)C1	408627146	KTRXELJIXPVGOA-JTQLQIEISA-N	400.485	3.780	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC	409301943	CFLMKUKDPUNHRQ-UHFFFAOYSA-N	416.275	3.621	30	40	HHEB	
N#Cc1ccc(OCc2nnc(SCC(=O)Nc3ccccc3Cl)o2)cc1	873556	NQFVQTOZRMYLOO-UHFFFAOYSA-N	400.847	3.904	30	40	HHEB	
Cc1c(/N=C/c2ccc(OC(=O)c3cccnc3)cc2)c(=O)n(-c2ccccc2)n1C	1464890	VRIKDTYYPRZGIU-CVKSISIWSA-N	412.449	3.849	30	40	HHEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCOC)cc1	4019575	QTPNFUYRMCEHSD-IVZQSRNASA-N	421.493	3.797	30	40	HHEB	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@H](C(=O)C2CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	4729029	WHNVCGGPGNULAM-FKBYEOEOSA-N	410.433	3.975	30	40	HHEB	
Cc1cc2nnc(SCc3nc4ccccc4c(=O)n3CC#N)n2c2ccccc12	5885816	GFVCHJQBOMSMCX-UHFFFAOYSA-N	412.478	3.717	30	40	HHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC(C)C)cc1OC	8690807	ZVFFIDHMEKYLRE-YDZHTSKRSA-N	423.542	3.763	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)OCO3)nc2cc(Cl)ccc2c1=O	9085485	NHCUCKAQZKPCCR-UHFFFAOYSA-N	414.870	3.940	30	40	HHEB	
CN(C)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	9486061	JYXAEKSHYPJMDB-IDUWFGFVSA-N	401.802	3.883	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	12852385	MAZBKMILEUITCK-LZQZEXGQSA-N	400.475	3.700	30	40	HHEB	
C=CCOc1c(I)cc(Br)cc1/C=C/C(=O)O	22077367	PPYFZTFMDFPTHW-ONEGZZNKSA-N	409.017	3.716	30	40	HHEB	
O=S(=O)(c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1)N1CCCC1	26688751	SLURERHMBDRVCC-XDHOZWIPSA-N	402.501	3.634	30	40	HHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Br)oc12	73641814	RVTJJIDBXBDVRJ-UHFFFAOYSA-N	401.172	3.956	30	40	HHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	102495650	PHIQDIDSQGGZKD-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	102858326	ISUVXSVYKRFPIY-HVESIFNPSA-N	416.271	3.517	30	40	HHEB	
CN(Cc1ccccc1)C(=O)C1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1	1390310	KIINHIRTHJLQGB-UHFFFAOYSA-N	422.912	3.887	30	40	HHEB	
N#Cc1c(N)n(CCNC(=O)Nc2cccc(Cl)c2)c2nc3ccccc3nc12	2310490	RIGYWJBPBXLMAR-UHFFFAOYSA-N	405.849	3.513	30	40	HHEB	
CN1/C(=C\C(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C(C)(C)c2ccccc21	17994148	XZMJUNARTYWBNP-JWGURIENSA-N	410.539	3.965	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20133062	FEFJQYKHKNUXER-OAQYLSRUSA-N	404.466	3.881	30	40	HHEB	
C#C[C@](C)(CC)OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22918238	HVLNVTKRPZUDGQ-AZGAKELHSA-N	406.570	3.573	30	40	HHEB	
CN(CC(=O)Nc1c(Cl)cccc1Cl)CC(=O)NC1(C#N)CCCCCC1	31299280	JLMISUAPZJYTDC-UHFFFAOYSA-N	411.333	3.596	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(Cl)cc1	35362697	YTGRPLKSPPPGEI-UHFFFAOYSA-N	405.907	3.843	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1	70462124	KIXXLXHIELPMCW-UHFFFAOYSA-N	405.241	3.736	30	40	HHEB	
CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	106486494	XRXRALTWUUVMDU-UKWGHVSLSA-N	411.227	3.813	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2Cl)N(C)C(C)(C)C[C@@H]3C)C(=O)NC1=S	208261076	HZZBBNPXEILBPL-ZENNRRHLSA-N	417.962	3.875	30	40	HHEB	
CCOC(=O)c1c(NC(=O)c2cc3ccccc3cc2OC)c(C#N)cn1CCOC	32925801	AVFGDDARMUCPLV-UHFFFAOYSA-N	421.453	3.597	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccncc2)c(C)c1	102709547	WLVQFNPYBZCOPZ-JBCNATCCSA-N	424.497	3.637	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634344	JRFBZGZAEDVZED-RVOYWIHGSA-N	421.371	3.641	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1	4189573	OGRLJLSYBVESHM-PCFDJQJPSA-N	408.454	3.632	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC	4189468	IPBSQTWWNGINBA-DYHNYNMBSA-N	422.481	3.935	30	40	HHEB	
COc1ccc(CN2CC3(CCC2=O)CCN(C(=O)C2(C#N)CCCC2)CC3)cc1	2055795990	GGPXUSHKFHCLLW-UHFFFAOYSA-N	409.530	3.510	30	40	HHEB	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/NC(=S)NC1CCCCC1	3275945	COZQOLJQRBAOMY-XQNSMLJCSA-N	410.591	3.912	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2cc(-c3ccccc3)[nH]n2)c1	7028183	XHMWLCUGCFLKLZ-UHFFFAOYSA-N	402.454	3.797	30	40	HHEB	
N#CCCn1cc(C(=O)CSc2nnnn2Cc2cccs2)c2ccccc21	8232510	GFWDSNHCZOQDJK-UHFFFAOYSA-N	408.512	3.626	30	40	HHEB	
Cc1cc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)no1	20575898	LWQPVAZNFJCYAJ-DHDCSXOGSA-N	419.459	3.670	30	40	HHEB	
COc1cccc(OC)c1C(=O)NCCNc1nc2c(C)cc(C)cc2cc1C#N	35313048	CPBRXSKIORGYRS-UHFFFAOYSA-N	404.470	3.582	30	40	HHEB	
COc1c2c(cc3c1C(C(=O)c1c(C)n(C)c4ccccc14)=CN(C)CC3)OCO2	49543186	QNNSBNLPXYSVFV-UHFFFAOYSA-N	404.466	3.936	30	40	HHEB	biogenic
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1cccs1	102692907	KGRAESWUOUYUQI-WOOAAIBNSA-N	415.511	3.912	30	40	HHEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(Cl)c3)c(=O)c2C#N)cc1	409198146	YEUOTILNQDPOMM-POHAHGRESA-N	421.840	3.943	30	40	HHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(Br)o2)C2=C1CCCC2=O	409202146	PGHKCIMDKGYKQB-UHFFFAOYSA-N	420.259	3.540	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)o1	409314298	FOQAEPDEIZDXPV-UHFFFAOYSA-N	403.280	3.653	30	40	HHEB	
COc1cc(/C=N/OCc2cc([N+](=O)[O-])cc3c2OCOC3)ccc1OC(F)F	3319808	OHDSYKDEVMJARP-QPSGOUHRSA-N	410.329	3.622	30	40	HHEB	
N#CCn1c(COC(=O)CCCc2nc3ccccc3s2)nc2ccccc2c1=O	3447853	MMRPXTAOQBAMFM-UHFFFAOYSA-N	418.478	3.596	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nccs1	4814624	BLFMOAQAVLLGGI-CYBMUJFWSA-N	401.517	3.619	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	6149717	GYXJYKMCHBFJSW-LJQANCHMSA-N	410.426	3.982	30	40	HHEB	
C/C(=N\OCC(=O)OCC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2	7979134	LVBOMEWHIKNJLJ-BUVRLJJBSA-N	405.406	3.735	30	40	HHEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12391447	DHBBBXWBGMLJPZ-BBATYDOGSA-N	410.455	3.825	30	40	HHEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)c2ccc(OC)c(F)c2)nc1C	12780535	RBMMDEYCJQFYNK-UHFFFAOYSA-N	405.480	3.585	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c(O)n[nH]c1N2	18196311	UWVVIVXQLCQOEY-XXFAHNHDSA-N	424.438	3.749	30	40	HHEB	
C=CCN1CCN(Cc2cccnc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015364	BPJJLGJNIFLQKI-VWLOTQADSA-N	412.537	3.833	30	40	HHEB	
CSc1nc(NCCN2CCOCC2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1	19820424	XYTDOBYVWOLITE-UHFFFAOYSA-N	411.575	3.779	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(F)cc1	20171744	VPKNCYJQZFMPOO-SFHVURJKSA-N	402.491	3.807	30	40	HHEB	
CCOC(=O)C1CCC(C/N=C(\O)Nc2c(NC)c3ccccc3oc2=O)CC1	28048767	HQSRYVWNJJPENA-UHFFFAOYSA-N	401.463	3.530	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)O1	28605435	HCWSDUSNWPRFDB-IWHGQQBYSA-N	401.212	3.937	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc(I)cc(C)c2O)SC1=S	113831066	IOTSBTFKNFWSDI-YRNVUSSQSA-N	417.293	3.692	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2Cc3ccccc3C2)n1	225925494	WYOGMOQRYXYVES-UHFFFAOYSA-N	408.575	3.850	30	40	HHEB	
COc1c(CN2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C	585295338	VUFYUXGADYJMRS-GOSISDBHSA-N	423.546	3.931	30	40	HHEB	
CCCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)cc1	5009287	SDVFODUXGMGMRN-UHFFFAOYSA-N	404.470	3.627	30	40	HHEB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	5276212	PVWMMVOTZCKSID-AJSBUHFISA-O	409.550	3.908	30	40	HHEB	
CS/C(=N\S(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl	6181728	ZEZOISMVICSVFF-UHFFFAOYSA-N	424.857	3.778	30	40	HHEB	
N#CCc1ccc(NC(=O)CN2c3ccc(F)cc3-c3ccccc3S2(=O)=O)cc1	24607828	FWEKIMUCGIKQIX-UHFFFAOYSA-N	421.453	3.706	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccccc2)cc1	102713755	QSYLREMGTMFJBN-LFVOPCPISA-N	401.422	3.502	30	40	HHEB	
C=CCn1c(C)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c2ccccc21	108926956	QOONSLWHDSYCGS-PDGQHHTCSA-N	419.437	3.608	30	40	HHEB	
Cc1cc(C)n(-c2ccc(/C(N)=N\O[C@H](C)c3ncc(-c4ccccc4)o3)cn2)n1	78991587	OOVKTBBYRPHZQM-MRXNPFEDSA-N	402.458	3.937	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CCCC2=O)N1	1009988	MQKWBCOKEWSBDS-OAQYLSRUSA-N	418.453	3.905	30	40	HHEB	
N#Cc1ccc(N2CCC(C(=O)N(Cc3ccccn3)c3ccc(F)cc3)CC2)nc1	48300121	WNAQUZCGPDFBAJ-UHFFFAOYSA-N	415.472	3.937	30	40	HHEB	
O=S(=O)(/N=C(\O)CSc1ccc(F)c(F)c1)c1ccc2c(c1)OCCCO2	48535968	RLJYHDQQMQPANO-UHFFFAOYSA-N	415.439	3.564	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)o2)cc1	4312364	JWBGMUTWTLXVCR-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2	8132258	RZZMBADOMITOSV-HNNXBMFYSA-N	401.463	3.582	30	40	HHEB	
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NCc1ccccc1	409184774	NJZRJKSMOLHUOD-PCLIKHOPSA-N	418.522	3.702	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(N1)c1ccccc1C2=O	33679050	AMZXCBWZQRVKJI-IBGZPJMESA-N	415.405	3.620	30	40	HHEB	
C#CCO[C@@]1(C(F)(F)F)Oc2ccc(Br)cc2C=C1C(=O)OCC	217812172	JHLDRSTZFHWFCH-OAHLLOKOSA-N	405.166	3.696	30	40	HHEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO	253500107	WKAQQKOGFMXBAK-KWYXBTABSA-N	406.588	3.544	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1ccc(OC)cc1	5208582	GQKUCOUBOGXZSE-QAPCUYQASA-N	400.548	3.927	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cccc(Cl)c2)cc1	9660428	LHOCMOYRIONMMB-XOBRGWDASA-N	407.861	3.751	30	40	HHEB	
COc1ccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1	38653601	KJBVOHIXYMTQOP-UHFFFAOYSA-N	418.472	3.787	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	100237146	SELYMCAUSVIPHV-HSMIJBMNSA-N	415.287	3.545	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C(C)C)cc1	102509989	LQDWTLQZIYSWME-MRJHHRETSA-N	409.482	3.887	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)c1	4953152	MUCYQLFQEFNFNY-CHHLAKQQSA-N	421.449	3.538	30	40	HHEB	
CC[C@@H]1Cc2c(nc3c4c(nc(N5CCOCC5)c(C#N)c24)NC2(CCCCC2)N3)O1	23479856	QFEBPVPXADBZHT-CQSZACIVSA-N	420.517	3.549	30	40	HHEB	
CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N/Nc1nc(C)c(C(C)=O)s1	104302400	HAGYLYAKAZORDG-LXAFVMJESA-N	401.517	3.886	30	40	HHEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3cccc(Cl)c3)CC2)o1	8844474	WIIQULSFJVRJOY-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)ccc1O	4436304	OZMCQSAGIBCZSY-QGZVFWFLSA-N	400.504	3.762	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(F)cc1	5799403	GMPAKWIVVNYLFO-JBCNATCCSA-N	410.489	3.979	30	40	HHEB	
CCOc1c(OC)cc(C#N)cc1C(=O)OCC(=O)c1ccc(Br)cc1	408581584	JECFDHUKIKCSFY-UHFFFAOYSA-N	418.243	3.768	30	40	HHEB	
COc1ccc(-n2cc(C(=O)c3cc(Cl)ccc3O)cc(C#N)c2=O)cc1Cl	9440452	QBMBQCVETWSSKY-UHFFFAOYSA-N	415.232	3.961	30	40	HHEB	
Cc1cccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35311331	KJTJZIRGSQUNDL-UHFFFAOYSA-N	403.442	3.767	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Cl	409069920	JXLVSTMMGGCJRV-TVNQGELYSA-N	414.266	3.603	30	40	HHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@H]1c1ccccc1	13639717	NNHPVAWEIHHDST-IGCAKMCNSA-N	410.477	3.682	30	40	HHEB	
C=C(C[C@@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1	3622336	OQLLEFLMHIXYKZ-GOSISDBHSA-N	413.417	3.543	30	40	HHEB	
C/C(COc1ccc2c(C)cc(=O)oc2c1)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	30734232	DCDIMBCKWUEFCQ-NDENLUEZSA-N	412.358	3.785	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	3190517	WHFLQDAWCUJGRF-ZOVQAKDCSA-N	423.468	3.835	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)NC2CCCC2)nc2sc3c(c2c1=O)CCCC3	3562695	XENFROFEMKKMLT-UHFFFAOYSA-N	403.573	3.674	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccncc1	5047387	VEOQJZIXDQDFLH-UHFFFAOYSA-N	415.906	3.919	30	40	HHEB	
CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1	12418426	BTQFOSBYVLASBR-UHFFFAOYSA-N	416.481	3.964	30	40	HHEB	
CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N(C)Cc2cccc(F)c2)nc1C	12766973	FOWNSEVDEDMFEL-CQSZACIVSA-N	415.490	3.717	30	40	HHEB	
C[C@@]12CCC(=O)N1[C@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2	12921092	BDTJSXBMMAKPPW-MZBCUIFASA-N	409.964	3.747	30	40	HHEB	
COc1ccc(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	14408096	GSALIBYAWCCZPJ-XXUMBQQDSA-N	424.456	3.627	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccccc1	18009208	GMQGMELXLNGIBD-YCRPNKLZSA-N	407.466	3.625	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635035	GPTJYVQKZFZVGR-OWDYHKBKSA-N	421.371	3.641	30	40	HHEB	
CCN(C/C(O)=N/S(=O)(=O)Cc1ccc(C#N)cc1)Cc1ccc(Cl)cc1	95406416	YRYIEQJXRGPYRH-UHFFFAOYSA-N	405.907	3.520	30	40	HHEB	
C=CCN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(Br)cc1	224727590	WMJXAKJKCOLQBP-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
CCc1ccccc1N=C[C@@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408537711	WSFBMQUACZPLJA-OAHLLOKOSA-N	403.360	3.869	30	40	HHEB	
C=CCc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)cc(OC)c1OCC(=O)O	408846328	JLPLSFXYTBXITD-YVNNLAQVSA-N	403.818	3.989	30	40	HHEB	
COc1ccc(/C=N/OCC(=O)N(Cc2ccccc2)c2ccccc2C(=O)O)cc1	3170818	QOSMVXJBFXNWCK-MFKUBSTISA-N	418.449	3.977	30	40	HHEB	
CCCCc1ccc(C[C@H]2S/C(=N\N=C\c3ccc(O)c(OC)c3)NC2=O)cc1	5234016	JTGFGJXHEZBHPS-RXULLKCLSA-N	411.527	3.908	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)c1C#N	9494294	CBIDGXVJRYLGBX-UHFFFAOYSA-N	421.507	3.891	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1	19761125	CRZLNFNCDDWOPR-SBUREZEXSA-N	419.477	3.935	30	40	HHEB	
CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1	20635456	WVCZUSUFYOLVGF-LJQANCHMSA-N	418.545	3.680	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1	35877269	NQIWCJXUGFQTPM-DPZKZMLUSA-N	417.889	3.516	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2	101509366	JLXARJZNFFGUJA-OLRQPGBRSA-N	415.446	3.535	30	40	HHEB	
O=C1C(=O)N(c2ncccn2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	102804290	QSUJCLSFPMUXNL-GROYHEBESA-N	409.804	3.895	30	40	HHEB	
CN(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1	102820414	NEOSETPBSVMPER-YDJIHCHBSA-N	419.506	3.831	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1	102897098	RJANTCOUYFOWSZ-MRJHHRETSA-N	424.497	3.575	30	40	HHEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408586360	BLYFHVNLGFLLFM-APWDBTFUSA-N	403.482	3.634	30	40	HHEB	
C#CCOc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1Br	409085954	UBFTUXPXTFNWRR-VBKFSLOCSA-N	403.276	3.687	30	40	HHEB	
CC(=O)c1ccc(NC(=O)COc2nc(-c3ccco3)c3c(c2C#N)CCC3)cc1	12324195	JQLSANQSABANLJ-UHFFFAOYSA-N	401.422	3.922	30	40	HHEB	
CN1CCC/C1=N\S(=O)(=O)c1ccc(NC(=O)CCc2ccc(Cl)cc2)cc1	102787591	VGOVCKYAGZAWNF-FCDQGJHFSA-N	419.934	3.724	30	40	HHEB	
CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N	36627834	ARZQJCTXVGCZKX-OAHLLOKOSA-N	402.520	3.702	30	40	HHEB	
C=CCn1c(N)cc(=O)nc1SCC(=O)N(C1CCCCC1)C1CCCCC1	39421477	JDMAETWXARPCNB-UHFFFAOYSA-N	404.580	3.598	30	40	HHEB	
Cc1cc(C2=NN/C(=N\Cc3ccc4c(c3)OCO4)SC2)c(C)n1-c1ccccn1	9118234	XAUINBNQCAFZOR-UHFFFAOYSA-N	419.510	3.815	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1	408610346	QHMYNPUWQJODKU-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)c1	5446216	KORYADLPPJZJIB-TZIWHRDSSA-N	407.466	3.761	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1	104183687	KECMGTXPUAPFFM-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)s1	4312092	PQIZRXSPQDCHLI-INIZCTEOSA-N	419.934	3.553	30	40	HHEB	
Cc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1	8872824	OLNVZNYQBGBPOH-OEAKJJBVSA-N	423.908	3.860	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1nccs1	14126877	QEEBGHOFMKZZAK-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
COc1ccccc1/C=C1\SC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	16958376	WWERVYUIRXOTIA-VGKBPNIWSA-N	423.471	3.582	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)cc1	17179798	AOMMKZXXKYMKTP-IBGZPJMESA-N	407.495	3.922	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2	22608698	CNRATYRQVGDMAX-MLCYQJTMSA-N	411.805	3.848	30	40	HHEB	
N#Cc1ccc([C@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3ON2c2ccccc2)cc1	101196080	ZFOQTPPUNPWYRD-VABKMULXSA-N	409.445	3.605	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)C2(C#N)C#N)cc1	218223324	WUCZMSOSZNYGBQ-SJORKVTESA-N	401.285	3.731	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	37106676	MAZBKMILEUITCK-AYOQOUSVSA-N	400.475	3.700	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	102926201	WOXCYOFWPJLTAN-GHNGSUTGSA-N	403.837	3.937	30	40	HHEB	
C=CCOc1ccc(-c2nonc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	12408485	YLAYUVAEGOCPFJ-UHFFFAOYSA-N	411.414	3.580	30	40	HHEB	
COc1cccc(/C=N\N(C)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1O	100370780	RVVDOCMYAUADAW-ZBKNUEDVSA-N	414.296	3.706	30	40	HHEB	
COc1cc([C@@H]2C3=C(Sc4[nH]c(=O)sc42)C(=O)c2ccccc2C3=O)ccc1O	101175476	IOAXHEVEELYLON-CQSZACIVSA-N	423.471	3.722	30	40	HHEB	
CC(C)n1/c(=N/C(=O)/C=C/c2ccccc2)c(C#N)cc2c(=O)n3ccccc3cc21	13770981	LNCBGOUUYGFWRL-BMRXOXCKSA-N	408.461	3.847	30	40	HHEB	
COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)SC1=S	409200153	GUGDUCUNPMQEAX-ZDLGFXPLSA-N	424.503	3.511	30	40	HHEB	
C=CCN1C(=O)NC(=O)/C(=C(/CC)NCCC(c2ccccc2)c2ccccc2)C1=O	5625185	NCBFNSDTXBBOOC-QURGRASLSA-N	417.509	3.727	30	40	HHEB	
O=C1N/C(=N/c2ccccc2)S/C1=C1\C(=O)Nc2ccc(Br)cc21	5772434	QLVRIMDYJVKEHQ-YPKPFQOOSA-N	400.257	3.663	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1	408963465	BTFXJJKVXSPBKT-VGOFMYFVSA-N	405.819	3.854	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(C)c(C)c2)n(C)c1=O	53368355	HGMFRPHLEBVIAV-UHFFFAOYSA-N	409.534	3.636	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c1	222680086	CVVSJPOFZMKPRP-UHFFFAOYSA-N	424.469	3.715	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	222263482	DSLONOBPASJHBV-RAFODSGGSA-N	405.410	3.694	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	245228851	HMJPYOTYMAODMM-XSSCURFMSA-N	421.371	3.641	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1/C=C/c1ccccc1OC	21548848	OSJGPDPQZVCQTN-OUKQBFOZSA-N	409.482	3.934	30	40	HHEB	
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O	2361450	YODWGXJRYRIPJU-UHFFFAOYSA-N	403.463	3.580	30	40	HHEB	
Cc1ccc(C(=O)Oc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	2801852	FEYVCRLPZKABNL-HZHRSRAPSA-N	408.479	3.835	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12	5100780	PEVSMDSWMFXIHD-VSRRSJTHSA-N	400.486	3.886	30	40	HHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c([N+](=O)[O-])cc1OC	5558341	BIJWPOXZYGNWGO-LZYBPNLTSA-N	403.391	3.643	30	40	HHEB	
N#Cc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	6890476	HAEOQDVDOUCFCG-XPPBDTGNSA-N	403.441	3.784	30	40	HHEB	
C=CCn1c(SCc2nnc(-c3ccc(OC)cc3)o2)nnc1-c1ccncc1	9054124	ZVZZDAYRGJORFU-UHFFFAOYSA-N	406.471	3.877	30	40	HHEB	
C=CCNC(=O)c1ccccc1N/C=C1/C(=O)N(c2ccccn2)C(=O)c2ccccc21	15212293	KWICUFHUULBVIS-CAPFRKAQSA-N	424.460	3.637	30	40	HHEB	
Cc1cc(C)nc(N/C(=N/C(=O)c2ccco2)NCCc2c[nH]c3ccc(F)cc23)n1	18063820	YFRSGFPKYXXZIT-UHFFFAOYSA-N	420.448	3.747	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	19138705	VSELOXKEURSEDR-JXFKEZNVSA-N	422.437	3.661	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635037	PFKYVHYBKCYXGX-YMGJWICHSA-N	421.371	3.785	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccccc23)cc1	32926498	UEJGHVICLHDIHB-UHFFFAOYSA-N	405.479	3.565	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)c1	100181862	GTEDFCAJNSRIDG-URBSLDNNSA-N	418.449	3.654	30	40	HHEB	
CCOc1cc(/C=C2\SC(=S)N(n3c(C)ccc3C)C2=O)ccc1OCC#N	409196468	WEEAERGNGBZVPL-PDGQHHTCSA-N	413.524	3.943	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCC(=O)O	59135543	WXPLDZBVFSBGKT-GZTJUZNOSA-N	424.384	3.524	30	40	HHEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cccc(Cl)c3Cl)CC2)cc1	22917712	RRRINEYDFQWFQR-UHFFFAOYSA-N	403.313	3.621	30	40	HHEB	
Cc1nc2c([nH]c3ccccc32)c(=O)n1/N=C/c1c(F)c(F)c(N(C)C)c(F)c1F	2275321	BUDAOKQBMVMXOQ-ZNLRHDTNSA-N	417.366	3.691	30	40	HHEB	
CCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CC(C)(C)C2	4060822	HVXMRRNLIRZAPD-NRFANRHFSA-N	413.514	3.879	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(OC)cc1	5477970	WDOYPIGORYTDFT-UHFFFAOYSA-N	423.542	3.937	30	40	HHEB	
C[C@@]1(C(=O)Nc2sc3c(c2C#N)CCC3)CC1(Br)Br	17082793	JSJJTDVNZIXJEF-LBPRGKRZSA-N	404.127	3.943	30	40	HHEB	
CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1	409072072	ARXWPUSVUFJBNR-UHFFFAOYSA-N	409.482	3.973	30	40	HHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	409210125	DVQWNAXGDMKPHS-FSJBWODESA-N	401.382	3.683	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC=C)c(OC)c2)C1=O	408916246	ABXMAUNIFITOGZ-GXDHUFHOSA-N	408.273	3.692	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2ccc(C)c(N3CCCCS3(=O)=O)c2)cc1	222569674	DVXUGYVQEUVUID-UHFFFAOYSA-N	400.500	3.742	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	257344540	ZXSLJQJAVMZPGG-YKSBVNFPSA-N	415.537	3.873	30	40	HHEB	
COC(=O)c1ccccc1NC(=O)CSc1nc(C(F)(F)F)cc(C)c1C#N	664226	YBYMZEMVKCHVAI-UHFFFAOYSA-N	409.389	3.798	30	40	HHEB	
C=CCOC(=O)c1c(N)n(-c2ccc(OC)c(OC)c2)c2nc3ccccc3nc12	2335577	LEVNCOJHAPVOFP-UHFFFAOYSA-N	404.426	3.516	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3)C2=O)cc(OCC)c1O	2801937	YBARZBAWIKVSBC-LDADJPATSA-N	422.506	3.659	30	40	HHEB	
CCCN1C(=O)[C@@](NC(=O)c2ccccc2C)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	3629219	OSOXSOJKSBEXEX-OAQYLSRUSA-N	422.447	3.921	30	40	HHEB	
C=CCN1C(=O)N(c2ccccc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1	4680784	VTOBQGUXLWRLAC-FQEVSTJZSA-N	407.470	3.827	30	40	HHEB	
OCCCN1Cc2cc3cc4c(cc3nc2S/C1=N\Cc1ccccc1)OCO4	4858498	WMQKVHONNPOYPX-FCQUAONHSA-N	407.495	3.810	30	40	HHEB	
COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(CCC#N)c3ccccc23)cc1	6653449	FSLRJLXSVSBRCS-MDWZMJQESA-N	416.481	3.674	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9437101	ZKDXKHYBTWDZHO-IBGZPJMESA-N	419.393	3.983	30	40	HHEB	
C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(OCC)c(OC)c3)ccc2c1=O	11870927	WANFCZTXZQQUPM-UHFFFAOYSA-N	411.483	3.905	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1	13569421	KNQNBTKCFOKCID-OAHLLOKOSA-N	413.480	3.700	30	40	HHEB	
COCc1cc(C)nc(SCC[N+](C)(C)CC(=O)Nc2cccc(C)c2)c1C#N	37868557	BTLMATVPJQDJHB-UHFFFAOYSA-O	413.567	3.524	30	40	HHEB	
O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100129827	LHALXNPAORUJLM-RISCZKNCSA-N	418.371	3.774	30	40	HHEB	
N#CCc1ccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccccc2)cc1	226079102	UEUPUJOXVALNPN-UHFFFAOYSA-N	411.527	3.715	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(C(=O)OC)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	408906474	BUCZEMRMXJHGFT-XUHQXNLQSA-N	424.478	3.884	30	40	HHEB	
COc1ccc(-n2cccc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1	408953369	OXUXCRWRRUCPPP-KQWNVCNZSA-N	405.479	3.952	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CCCO)c1	11916936	SSYYHXYAEQMRPT-NRFANRHFSA-N	405.450	3.594	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(CCO)cc3)c(=O)oc2c1	8764871	ZVRRMHKLFWCOCC-UHFFFAOYSA-N	407.466	3.772	30	40	HHEB	biogenic
CC(C)[C@@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2ccccc2c1C#N	23077877	QCAXXGLUJMVYFU-HXUWFJFHSA-N	409.873	3.962	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nnc1-c1ccc(OC)cc1	9543143	LMOCONRCDCWZEX-UHFFFAOYSA-N	408.527	3.857	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1ccc(F)cc1	408589791	MWEGQDCKFKBMTE-WKBLBQNHSA-N	403.457	3.620	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1cccc(OCC(N)=O)c1	409218045	CINAHEXIMFJSFV-UHFFFAOYSA-N	422.525	3.524	30	40	HHEB	
C=CCn1c(SCC(=O)NCC(=O)Nc2cccc(C)c2C)nc2ccccc21	4485687	UOOXUJPPGSKXBO-UHFFFAOYSA-N	408.527	3.686	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1	17179928	FFRICEHGUGYCEH-LJQANCHMSA-N	415.873	3.882	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccncc1	18083142	LRRVOKNHDPQFDH-OAQYLSRUSA-N	424.497	3.650	30	40	HHEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2	4150870	PTSGEBKUSHICCU-PCFDJQJPSA-N	406.438	3.646	30	40	HHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)cc1	409205891	QKFAMRLNWJGSDO-WQLSENKSSA-N	415.449	3.988	30	40	HHEB	
CCOC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218117829	XXBYXBGOILPLRX-AABGKKOBSA-N	405.903	3.835	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1	225925250	TXBKKSQUSIEVOV-IAGOWNOFSA-N	402.612	3.812	30	40	HHEB	
Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(-c3ccc(C#N)cc3)cn2)CC1	49006548	GGVQIKIAXUREOA-UHFFFAOYSA-N	405.889	3.668	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c(OC)c1	626405	QXRVWQFDFHBSRE-UZUQRXQVSA-N	419.477	3.935	30	40	HHEB	
C=CCO/N=C(\CCC)[C@@H]1/C(=N/OCC)CC(C)(C)[C@H](C(=O)OC)/C1=N/OCC	101271676	BOBQKXQJIKLKKE-MFUPPQAPSA-N	409.527	3.965	30	40	HHEB	
CC[C@@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	106171020	HNDPMLFETDRIHF-GGPKGHCWSA-N	410.562	3.626	30	40	HHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2cccc(C#N)c2)cc1OC	12788680	UUNXNWDUELTQAJ-NRFANRHFSA-N	406.482	3.953	30	40	HHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)cc1	2342304	NVENAYALNLVOGO-UHFFFAOYSA-N	400.529	3.856	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	11016333	HSHZLJFXBCQZAV-GJXMQXPMSA-N	420.893	3.501	30	40	HHEB	
N#Cc1oc2ccccc2c1NC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1	3527832	NLZNFSDCVNTRJX-UHFFFAOYSA-N	420.406	3.814	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccc(CC)cc2)[C@@H]2CCS(=O)(=O)C2)cc1	4183189	MRPBJNKLKVFMPM-OAQYLSRUSA-N	413.539	3.643	30	40	HHEB	
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)NCC(=O)O	13638460	ZPRVBPBTEKAMCQ-UHFFFAOYSA-N	421.453	3.719	30	40	HHEB	
Cn1c(=O)cc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)c2ccccc21	4366475	BHCZUCXLEKRTCK-VXLYETTFSA-N	401.220	3.655	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(COc4ccc(C)cc4)nc3c2[C@@H]1c1ccco1	5350867	YNJHYRCFSBZVHK-HXUWFJFHSA-N	416.437	3.992	30	40	HHEB	
Cn1cnnc1Sc1ccc(C(=O)Nc2scc(Cl)c2C#N)cc1[N+](=O)[O-]	95450505	HBZPUTFBFMTYRZ-UHFFFAOYSA-N	420.863	3.713	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1	220598092	KMMFPHOUVRODNQ-GOSISDBHSA-N	406.479	3.574	30	40	HHEB	
COC(=O)C(=NNc1ccc(C2=C(C)[C@@H](C)[C@@H](c3ccccc3)C2=O)cc1)C(=O)OC	1554503510	MJNRQKQKOWNLNZ-KUHUBIRLSA-N	420.465	3.577	30	40	HHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2CCCN(C(=O)OCc3ccccc3)C2)cc1	79436674	LMCGQVCGYAXNET-IBGZPJMESA-N	403.500	3.749	30	40	HHEB	
CCCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)N[C@@H](C)CC)cc1	78878838	KFIHSFQPBGINII-HNNXBMFYSA-N	414.531	3.709	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/CCCc3ccccc32)c([N+](=O)[O-])c1	33042599	SNOGLXLSWRNHLF-UZYVYHOESA-N	416.503	3.778	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)c1	102895072	GRTKJPZBEFVESA-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
CCOc1ccc(S(=O)(=O)Nc2cccc(C#Cc3cccc(C(=O)O)c3)c2)cc1	12560657	PQWHHVDPBKYABE-UHFFFAOYSA-N	421.474	3.984	30	40	HHEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1	3231873	HUTUBAZSQKIGNW-FYJGNVAPSA-N	418.906	3.545	30	40	HHEB	
N#CCc1ccc(NC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1	408704888	VEQPOUNHBBUEEH-UHFFFAOYSA-N	405.479	3.833	30	40	HHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OC	409296628	ULTKYNXSZDZFAK-UHFFFAOYSA-N	416.275	3.757	30	40	HHEB	
CCN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	224882844	MIFZIWOKLWFMMI-UHFFFAOYSA-N	409.305	3.739	30	40	HHEB	
CCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1	97949785	GMWWFIISOVGZOC-UHFFFAOYSA-N	400.548	3.843	30	40	HHEB	
CN(Cc1ccccc1)c1oc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)nc1C#N	12421157	AKAVPPYZSFHRNW-UHFFFAOYSA-N	422.510	3.634	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	104191103	RXDPLQGWGCCPIN-SELCWUDQSA-N	411.845	3.642	30	40	HHEB	
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1O	705687	CYSVKADGRQBJKW-UHFFFAOYSA-N	420.202	3.858	30	40	HHEB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1	2141825	ASXZIYNYUMJXOX-PDGQHHTCSA-N	407.451	3.572	30	40	HHEB	
Cc1nn(CSc2nnc(C)n2/N=C/c2ccc(Cl)cc2)c(C)c1[N+](=O)[O-]	2733242	KKGRMHLZGYEABR-QGMBQPNBSA-N	405.871	3.593	30	40	HHEB	
COc1cc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)ccc1OCc1ccccc1	3322533	SBJIYRUAYIOJOF-UHFFFAOYSA-N	416.433	3.941	30	40	HHEB	
COc1ccccc1NC(=O)c1ccc(NC(=O)CNc2cccc(C#N)c2)cc1	3378212	SBTVYKIWRGGMQL-UHFFFAOYSA-N	400.438	3.870	30	40	HHEB	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	4027886	UGMWRFLQZPETPD-UUKQARDNSA-N	404.547	3.554	30	40	HHEB	biogenic
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2nc3ccccc3s2)CC1	8278546	ZNFZICWEJHMGDC-UHFFFAOYSA-N	420.538	3.812	30	40	HHEB	
COc1ccc(CN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC	13686690	MXKONWWCFAXSRM-UHFFFAOYSA-N	407.495	3.540	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1cccs1	16755135	HRVKNLNMPBBASW-PYJMFKHCSA-N	420.537	3.604	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1	78547299	OLKHNSMVBNHBSR-HXUWFJFHSA-N	413.445	3.925	30	40	HHEB	
CN1CC[C@@H]2[C@H](CCCN2CCC(=O)Nc2sc3c(c2C#N)CCCCC3)C1	89375274	MMUNRRABQWCFRQ-VQIMIIECSA-N	400.592	3.633	30	40	HHEB	
C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)cc1	224866698	UOJLKTUJSMVRRS-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1	8566178	IKGKUQUHHUPUEL-QGZVFWFLSA-N	402.244	3.947	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccccc3OC)ccc21	8958817	LOEZWBHYQMIRLG-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1COc1ccc(C(C)C)cc1	101581509	RWSMZZZIRNSKCX-BRJLIKDPSA-N	406.486	3.981	30	40	HHEB	
COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc(OC)cc2)cc1	102036194	GFOPAZVIYHUGCG-YYDJUVGSSA-N	400.438	3.923	30	40	HHEB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N1CCN(c3nnc(C(F)(F)F)s3)CC1)C2	100773359	LTSVAMRKSHMWCL-YVEFUNNKSA-N	400.470	3.588	30	40	HHEB	
COc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2343677	FSKSVPYYRDWVDD-FQEVSTJZSA-N	422.510	3.667	30	40	HHEB	
Cc1oc(NC(=O)CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c(C#N)c1C	36646804	CJYQQKNQYQYZQM-UHFFFAOYSA-N	420.435	3.543	30	40	HHEB	
COc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1	13713690	MSUXNJPDHBMTGT-OMYAATJGSA-N	409.482	3.703	30	40	HHEB	
C=CCN1C(=O)[C@H](Cc2ccc(OC)cc2)S/C1=N/N=C/c1ccccc1OC	5214395	SSDXNXKFOMOXIA-IQZBWDKASA-N	409.511	3.766	30	40	HHEB	
C=CCN1C(=O)[C@](O)(CC(=O)/C=C/c2ccccc2)c2cc(Br)ccc21	4554749	JYOJVSALGXIVCI-DJGBTNNQSA-N	412.283	3.842	30	40	HHEB	
CCc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)O)c(OC)c3)S2)cc1	4696383	NNJIPHJXQKKQKV-WOJGMQOQSA-N	412.467	3.613	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@@H]1c1ccc(C(C)(C)C)cc1	6620466	PCRJGUIXOBZLAD-MRJHHRETSA-N	421.541	3.753	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccnc2Cl)nc2sc(CC)cc2c1=O	9507979	QOTHVYJALWTPKU-UHFFFAOYSA-N	420.947	3.986	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c(/C=N/n2cnnc2)cc1[N+](=O)[O-]	408975768	MZYWXYUTBDCIGT-CUPNELQNSA-N	411.510	3.826	30	40	HHEB	
C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])C(=O)N1C	408929054	GRSHABIRGVSJFH-ODXLBDHHSA-N	413.455	3.714	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2C)cc1	408701264	VCSBGJRFZQPGPI-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)cc(I)c2O)C1=O	33773738	PAKXJSMBGMBEAD-BJMVGYQFSA-N	421.643	3.873	30	40	HHEB	
COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(C)cc34)CC2)c1	64473864	XAXGUDBYSXTQII-UHFFFAOYSA-N	414.509	3.956	30	40	HHEB	
C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nnc1-c1cnn(CC)c1	36631381	VFVNUDFECBMNSZ-UHFFFAOYSA-N	410.547	3.881	30	40	HHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	220732133	ATHZBZMOZQMRQE-IBGZPJMESA-N	419.934	3.898	30	40	HHEB	
CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	17187401	JAFZMHPHVMQUTH-BILXGNRESA-N	403.526	3.717	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccn2)s1	13692401	ZEZKPASYMVPCSQ-CQSZACIVSA-N	412.496	3.901	30	40	HHEB	
C=CCn1c(Sc2ncnc3c2cnn3-c2ccccc2)nnc1-c1ccncc1	1034225	DOQWWJMYAVEMDQ-UHFFFAOYSA-N	412.482	3.806	30	40	HHEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@@H](C)C(=O)Nc1nccs1	4814627	KQHPOSMHLKPUKR-AWEZNQCLSA-N	415.544	3.927	30	40	HHEB	
O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1ccccc1C(F)(F)F	5998310	SFZKIXPPGWOVPF-CQSZACIVSA-N	412.437	3.942	30	40	HHEB	
N#CCn1c(CSc2ncnc3sc4c(c23)CCC4)nc2ccccc2c1=O	6083298	HEICMXFSRQYEIT-UHFFFAOYSA-N	405.508	3.706	30	40	HHEB	
COc1ccc(OC)c(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c1	6786204	NDQPWOTUEGHCFR-CIAFOILYSA-N	406.471	3.523	30	40	HHEB	
C=CCOc1ccc(CN(C)C(=O)[C@H]2CC(=O)N(Cc3ccccc3Cl)C2)cc1	9591737	BDSYMWPMXHTQNF-IBGZPJMESA-N	412.917	3.912	30	40	HHEB	
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)C[C@H](c2ccccc2)C1)[C@H]3c1ccccc1	13576354	QYVJWBHZUYOTJE-YLJYHZDGSA-N	423.476	3.684	30	40	HHEB	
COc1ccc(CC(=O)NC/C(=N\Nc2ccccc2)c2ccccc2)cc1OC	18194086	WMWLKLWZEPAIJO-SZXQPVLSSA-N	403.482	3.879	30	40	HHEB	
Cc1ccc(Nc2nnc(SCc3cc(O)n4ncc(C#N)c4n3)s2)cc1C	40114185	ZTPNHPIODBDOBG-UHFFFAOYSA-N	409.500	3.811	30	40	HHEB	
C/C(=N\NC(=N)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1	100062450	NNYHHEPKJJVAOL-BRUSPLQXSA-N	418.881	3.793	30	40	HHEB	
N#Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	101447346	XUJKKAPSEJATCJ-NJNXFGOHSA-N	410.393	3.685	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1)S(=O)(=O)c1ccccc1	224371701	CAJYPMVZVWBNBZ-SFGWALBWSA-N	410.539	3.986	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccccc3F)ccc21	9166786	HTSCHKVZEKICMK-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
Cc1cccc(C(=O)N[C@H](C)C(=O)OCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)c1	13069323	WZPBEBSMGAVEQG-FEMWLQECSA-N	420.509	3.537	30	40	HHEB	
COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)c(C)c2)o1	408877615	WFPOHLJRQUDKSI-ZMOGYAJESA-N	405.454	3.911	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc([N+](=O)[O-])cc1	408988802	RQOHXKKGMZFWQD-MWLMUJSGSA-N	404.426	3.955	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC=C)C2=O)cc1OC	409074148	SFFMLRWCPFYWHV-GXDHUFHOSA-N	408.273	3.692	30	40	HHEB	
C=CCc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)cc(OC)c1OCC(=O)O	59247878	XGRFCOBZJHFHEZ-LSHDLFTRSA-N	403.818	3.989	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccs1	4312435	MKUQWGZGVRPEMM-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(F)c1	409341575	DSHYWYJALDDHLE-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
N#Cc1cccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(F)cc2)c1	22350761	GVCOWQLGQXNWHN-UHFFFAOYSA-N	423.469	3.527	30	40	HHEB	
COC(=O)Cn1cc(/C=C2/S/C(=N/c3ccc(OC)cc3)NC2=O)c2ccccc21	9721083	OEZXCAXLRIDXOV-YBFXNURJSA-N	421.478	3.715	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccc(F)cc1	409128839	SOEJIZKTFHSISW-HXUWFJFHSA-N	423.440	3.869	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1Cl	409213391	UBZSDRXSNWEPCR-SXGWCWSVSA-N	408.907	3.713	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218342570	VSDZXQBEYDMYRZ-HBFSDRIKSA-N	403.887	3.661	30	40	HHEB	
Cc1nc(-c2cccc(NC(=O)c3ccc(CS(=O)(=O)CC#N)cc3)c2)cs1	9986907	YDCDVMSJYZJJNC-UHFFFAOYSA-N	411.508	3.809	30	40	HHEB	
CC(C)(C)c1cn2nc(OC[C@H]3CCN(c4nc5c(cc4C#N)CCC5)C3)ccc2n1	2087048820	KRLUJHRBXMEELE-INIZCTEOSA-N	416.529	3.687	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)cc1OC	4189354	JWJXLFHPQPNNPD-IIYZAJTGSA-N	422.481	3.935	30	40	HHEB	
CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N	19848288	HHCAFATZJAYVMW-UHFFFAOYSA-N	404.451	3.612	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1Cl	20233945	BGZHNOSXFNRKRP-KRWDZBQOSA-N	420.918	3.550	30	40	HHEB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1C	4860361	FOXKJWPENKIXTL-PGLVWIQMSA-N	423.538	3.852	30	40	HHEB	
C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1	5443962	UOJRZGJIUWEXEB-LKEIMFIWSA-N	406.920	3.742	30	40	HHEB	
C[C@H](C(=O)N(C)C1(C#N)CCCCC1)N(C)CC(=O)Nc1ccccc1C(F)(F)F	12930931	BIBPJXMIGGMTCB-OAHLLOKOSA-N	424.467	3.649	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311933	FAKYUZCNAHAFCN-MMTAYPJXSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(Cl)cc2)cc1	102804613	COPVHATUVKENNL-SELCWUDQSA-N	421.840	3.765	30	40	HHEB	
COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccccc1	105757354	WTFQXUKFNGMWIQ-LRWZUSMTSA-N	417.918	3.947	30	40	HHEB	
CCc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1	409365809	YOTKHQWGXDZFRI-UYRXBGFRSA-N	421.478	3.826	30	40	HHEB	
CCN(CC)CC(C)(C)CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	585293460	HQXXCSMRKOXZDV-OAQYLSRUSA-N	407.566	3.992	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2cccc(Cl)c2)o1	702755	PATGTGZENOSISQ-QAPCUYQASA-N	401.846	3.999	30	40	HHEB	
CC1(C)Cc2c(sc3nc(SC[C@@H]4CO4)n(-c4ccccc4)c(=O)c23)CO1	2372353	YUJLXWLGBDLWDU-ZDUSSCGKSA-N	400.525	3.789	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)c(OC)c2)nnc1-c1ccccc1	2447345	XGWJQKVBNHLVBM-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)c1	2704499	KHTZBYNTMOYIHM-HXUWFJFHSA-N	409.413	3.689	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1	5267742	MFIBFXQBWYXXGR-HYLQGWQCSA-N	412.964	3.522	30	40	HHEB	
COc1cc([C@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@@H]2C)OCO4)cc(OC)c1O	6004148	YUBASNZYWLTYMW-UOCGYEETSA-N	414.458	3.610	30	40	HHEB	
C[C@@](C#N)(NC(=O)COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12)C1CC1	6103109	XODRKLAZYLOSEL-DEOSSOPVSA-N	415.449	3.573	30	40	HHEB	
COc1cc(CNC(=O)c2c(C)oc(-n3cccc3)c2C#N)ccc1OC(F)F	10441595	SHHNFPPZZOZBOX-UHFFFAOYSA-N	401.369	3.790	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O	15905826	WOJPMEDNVCPNMW-INIZCTEOSA-N	422.938	3.975	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2	19313841	JHGDVEJWBIFNBE-GAJHUEQPSA-N	417.461	3.950	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310037	VAJVNTPKNPWYCY-QFIPXVFZSA-N	422.525	3.847	30	40	HHEB	
C=CCOc1ccc(CN(C)CN2C(=O)N[C@](C)(c3ccc4c(c3)CCC4)C2=O)cc1	33033997	SWKQNNZUIAMNHZ-RUZDIDTESA-N	419.525	3.597	30	40	HHEB	
C#CCN(Cc1ccccc1Cl)C(=O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1	58025367	VRISWYJKGGUQMG-UHFFFAOYSA-N	411.864	3.620	30	40	HHEB	
C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	65565674	NDRPQKNJXYAJCZ-XDQYTSLISA-N	403.526	3.735	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c(OC)c1	102539835	QYWKNEJRTHUVMX-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
CC(=O)/C(C(=O)COC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)=C(\C)N	104941253	RRLMNSWEEPNGBM-UNOMPAQXSA-N	420.387	3.997	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409138536	DICPHIDMPYYMBJ-VCHYOVAHSA-N	423.856	3.878	30	40	HHEB	
COc1ccc2cc(-c3oc4cc(C)oc(=O)c4c3CC(=O)NCC#N)ccc2c1	1547212380	BQGRSTAZDDYPIM-UHFFFAOYSA-N	402.406	3.706	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)c1	4312667	BNWPGURVQQYTIV-IBGZPJMESA-N	406.463	3.930	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCC(=O)O)c1	4953154	MUCYQLFQEFNFNY-GNNUASRNSA-N	421.449	3.538	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1	19770142	RWXXNOBIUKOFAW-HXOBKFHXSA-N	419.477	3.935	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@H](O)c1cccc2ccccc12	77118664	QOQXLFMVQCVYSP-FQEVSTJZSA-N	407.857	3.543	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1	101294471	WRPFQGSOTPIECU-LFVOPCPISA-N	406.394	3.767	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102607794	CQRBUDGCVDTGNX-LFVOPCPISA-N	422.368	3.949	30	40	HHEB	
CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218178313	SQKZYCTXWNTZSU-SLFFLAALSA-N	419.886	3.555	30	40	HHEB	
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)cc1	222673637	VDWCUIVEEYVWIO-UHFFFAOYSA-N	421.478	3.685	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2C[C@@H]2C)CCO1	253591517	ODGDPKSKPLDIHZ-IQOKHDRSSA-N	424.566	3.513	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)CCCC3)cc1	2475024	XVCQKWHFVMKRHR-UHFFFAOYSA-N	417.556	3.637	30	40	HHEB	
N#Cc1c(NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2	2679187	RQVOCWZPGWAHDI-UHFFFAOYSA-N	410.524	3.888	30	40	HHEB	
CC(C)(C)C(=O)C1=C(O)C(=O)N(CCCCCC(=O)O)[C@@H]1c1ccc([N+](=O)[O-])cc1	4170961	JWVKTDUWXSYLSD-QGZVFWFLSA-N	418.446	3.550	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	7718480	VICCVQAWWAWAEG-ZSBAHVMLSA-N	414.552	3.527	30	40	HHEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4)nc3C#N)CC2)cc1	8844457	HGHMPWPCZJECBZ-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1)c1cccc([N+](=O)[O-])c1	9089252	OEYASSQXCDSFCD-LJQANCHMSA-N	404.378	3.966	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccc(C)cc1	59139865	ADCVKOMFLGWZQP-UHFFFAOYSA-N	420.534	3.901	30	40	HHEB	
COc1cc(/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2F)ccc1OC(C)C	64695742	XUXNFQFAFIQTAJ-UHFFFAOYSA-N	401.843	3.968	30	40	HHEB	
CCCCCCCn1c(=O)[nH]c(O)c([C@@H]2c3[nH]c4ccccc4c3CCN2CC)c1=O	70707638	LKDINEARPUGDJG-OAQYLSRUSA-N	424.545	3.661	30	40	HHEB	biogenic
O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@H]1C[C@H]1c1ccc(F)cc1	89787717	ITRCUOSUOFMJGK-ZEQRLZLVSA-N	407.485	3.746	30	40	HHEB	
O=C(/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F	100959470	KOFHHTAACWXRFQ-UPHRSURJSA-N	416.114	3.615	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccco2)s1	102738951	YDYPONREOIFQBR-MNWMYKRDSA-N	401.469	3.942	30	40	HHEB	
C=CCOc1ccc(NC(=O)C2(S(=O)(=O)N(C)c3ccccc3)CCCC2)cc1	225948503	PXEBDXHNIUEMEI-UHFFFAOYSA-N	414.527	3.969	30	40	HHEB	
N#CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccccc2)cc1	226089800	SRLIGLMMADOISG-UHFFFAOYSA-N	417.490	3.756	30	40	HHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C	408709614	VBVUCRDRASHKDI-UHFFFAOYSA-N	409.530	3.950	30	40	HHEB	
CCOC(=O)COc1ccccc1/C=C1/SC(=Nc2ccc(OC)cc2)NC1=O	408965299	KACCPUIQPWJUAA-LDADJPATSA-N	412.467	3.529	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(F)cc2)C1=O	409053812	QEQWNFKZTNHNOW-ATVHPVEESA-N	411.454	3.996	30	40	HHEB	
Cc1cccc(C)c1NC(=O)C[N+](C)(C)C[C@H](O)COc1cccc2ccccc12	2017818	GZSASUMGAPLBNA-NRFANRHFSA-O	407.534	3.911	30	40	HHEB	
NC(=O)/C(=N\OC(=O)c1ccccc1F)c1nc(-c2ccc(Cl)cc2)cs1	3181616	JTXNYRFNYHQTNQ-HZHRSRAPSA-N	403.822	3.649	30	40	HHEB	
O=C1Nc2c(Cl)cc(Cl)cc2/C1=N\n1cnc2sc3c(c2c1=O)CCCC3	9090627	VIWZVAGFWFKCEV-UHFFFAOYSA-N	419.293	3.848	30	40	HHEB	
CCN(CC)c1nc(N)c2c(N)n(-c3ccccc3C)c(=S)c(C#N)c2c1C#N	18178660	XVPDYXAGXFYVDG-UHFFFAOYSA-N	403.515	3.817	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1	100181885	AWLIAFIBRXBARA-MPDJYLNPSA-N	418.449	3.654	30	40	HHEB	
C/N=C1/S/C(=C\c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C(=O)N1C	408846470	JYEGRCKQULDZEQ-SAGQOJBKSA-N	405.479	3.920	30	40	HHEB	
Cc1ccc(/N=C\c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1[N+](=O)[O-]	408967034	PHLMUHCRMYIXTB-UUYOSTAYSA-N	412.471	3.709	30	40	HHEB	
Cc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1	409024886	YRUSLZIYRCCNCD-XDHOZWIPSA-N	413.458	3.958	30	40	HHEB	
CCOc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409407036	SFDOBDQQUXCCGV-LWWSYDQCSA-N	423.694	3.642	30	40	HHEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/Nc1nnc(-c2ccccc2)c(O)n1	4158774	KLYUJABSWUPUEX-WSDLNYQXSA-N	405.849	3.838	30	40	HHEB	
Cc1ccc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)c(C#N)cc2c1	4848894	OSPCOUYYVIQECX-UHFFFAOYSA-N	420.513	3.995	30	40	HHEB	
CCc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)cc1	5027168	YDJQNRMRHMPGAR-QFIPXVFZSA-N	409.482	3.793	30	40	HHEB	
COc1cc(CCC(=O)N2CCS/C2=N\Cc2ccccc2)cc(OC)c1OC	6497850	KSTYPFKKURCMHC-FCQUAONHSA-N	414.527	3.777	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccnc1)n1nc(C(F)(F)F)nc1N2	6923176	AEEFYHVONGIISJ-ZBEGNZNMSA-N	401.348	3.701	30	40	HHEB	
CCCCCCCCCCCCn1c(SC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	8425700	GWHKTUDXHFPZJW-INIZCTEOSA-N	424.611	3.817	30	40	HHEB	
O=C(Oc1ccc(/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1)c1cccnc1	9561658	YRCYDKADOMFOTP-WSDLNYQXSA-N	421.438	3.530	30	40	HHEB	
COCCC/N=C(\S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1	13598885	MXFNMLAFABVBKZ-UHFFFAOYSA-N	411.575	3.558	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1(c2ccccc2)CCCC1	14252125	IEECDLMHXUJPRO-UHFFFAOYSA-N	411.527	3.608	30	40	HHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@@H]1CCCO1	19138647	JODKTIAQQPYTOH-UWJYYQICSA-N	407.466	3.761	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1F	26458961	ZRRGQUFVBKCFIQ-HXUWFJFHSA-N	423.396	3.911	30	40	HHEB	
CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@@H](c1ccccc1)c1ccccn1	40134804	OJVYPWYMXGCBIL-DEOSSOPVSA-N	411.509	3.813	30	40	HHEB	
C[C@H]1Sc2ccc(C(=O)Nc3cc(C#N)cc([N+](=O)[O-])c3Cl)cc2NC1=O	89919861	YVJKBFNLMRFSOB-MRVPVSSYSA-N	402.819	3.805	30	40	HHEB	
N#CCSc1nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3C(=O)O)cc2s1	408748755	CCCROJKLTLGOFR-UHFFFAOYSA-N	414.424	3.771	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl	408800852	PVJQARJIGKFGCL-OQLLNIDSSA-N	415.232	3.672	30	40	HHEB	
Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1C	408962020	FORZVGMOKLFJLO-OJAARZAFSA-N	413.411	3.541	30	40	HHEB	
C[C@H](Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1)C(=O)O	1531383090	ANSFLUXZKTYNIS-JZCUADNKSA-N	413.433	3.798	30	40	HHEB	
C=CCN1C(=O)CN=C(c2cc(OC)c(OC)c(OC)c2)c2c1sc(C)c2C	924554	UMHQYMKUCOJGTB-UHFFFAOYSA-N	400.500	3.761	30	40	HHEB	
C=CCN(C(=O)c1nn(C)c(=O)c2ccccc12)c1nc(-c2ccccc2)cs1	6788790	MARSORCLMMWFOZ-UHFFFAOYSA-N	402.479	3.890	30	40	HHEB	
CCn1c(CC(=O)Nc2cccc(C)c2)nnc1SCC(=O)c1ccc(C#N)cc1	9699225	BXDRYBROEIBHSM-UHFFFAOYSA-N	419.510	3.634	30	40	HHEB	
COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)cc1	12620815	DKKDUOKRHCDXTN-BBOJAAIDSA-N	419.453	3.953	30	40	HHEB	
COC(=O)C[C@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O	17748889	YLEBMFBDUHTJPX-RSTPCFTMSA-N	413.543	3.906	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635338	XFHLFYSFOJOSLS-OHXNRXLASA-N	421.371	3.641	30	40	HHEB	
Cc1ccc(NC(=S)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1C	35311339	WWGYJUCKTMZGBM-UHFFFAOYSA-N	419.510	3.851	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccco2)o1	102894990	XCLKRSUZPGJWCL-YDJIHCHBSA-N	421.405	3.574	30	40	HHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl	222878014	ZBXPHETYTPLFDY-HNNXBMFYSA-N	404.869	3.577	30	40	HHEB	
C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224823642	DMCIOKSBUHIXIX-UHFFFAOYSA-N	410.289	3.602	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1Cl	408807429	CVQOSWBNFRHLGS-JLHYYAGUSA-N	415.232	3.672	30	40	HHEB	
C#CCOc1c(Cc2cc(C(C)=O)c(O)c(C)c2OCC#C)cc(C(C)=O)c(O)c1C	3843494	VPORNWKEAYTHBA-UHFFFAOYSA-N	420.461	3.735	30	40	HHEB	biogenic
CNc1nc(N/N=C/c2ccccc2O)nc(Nc2cccc(C(F)(F)F)c2)n1	4181282	KEQPWEHFDNTYNE-AUEPDCJTSA-N	403.368	3.827	30	40	HHEB	
C=CCc1ccc(OCCn2c(C)c(/C=N/NC(N)=S)c3ccccc32)c(OC)c1	4608260	XKLTVNVDHWJNOP-MFKUBSTISA-N	422.554	3.933	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(O)c(/N=C/C=C/c2ccccc2[N+](=O)[O-])c1	4979043	OTYGGHAWLWABBQ-MUBRZRMLSA-N	403.460	3.747	30	40	HHEB	
N#Cc1cccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)NC3CCCCC3)C2)c1	5413569	WAMFJPVQJDIPLC-AZUAARDMSA-N	416.525	3.848	30	40	HHEB	biogenic,in-vitro
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1	13388834	RHLOGLCHSMRFDX-UNEBPCJRSA-N	412.471	3.883	30	40	HHEB	
Cc1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1	17888035	JIYBIUMRFZYGLJ-ZLNRFVROSA-N	409.445	3.918	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)NCc1ccc(C)cc1	32604019	YDAXZLMLPZOBBD-UHFFFAOYSA-N	422.554	3.780	30	40	HHEB	
Cc1noc(C)c1CSCC(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C	32691735	PBBSJOJNJUBTMY-JMIUGGIZSA-N	414.527	3.948	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S[C@H](C(=O)O)CC(=O)N2Cc2cccs2)cc1	100129241	WRAVGBXHOCAZCI-CVTQAYBASA-N	418.496	3.531	30	40	HHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101316545	DVIJFZWMGGGUDV-NJOYMBDGSA-N	414.552	3.725	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O	408903682	WGSBJYGGIWNIRM-XSFVSMFZSA-N	414.392	3.657	30	40	HHEB	
Cc1cc(C)c(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)c(C)c1	408962042	FYJREQLVRRKVSS-DGOGAKRRSA-N	409.511	3.710	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)cc2)C1=O	409004354	AQHIKXWVYGMUTR-ATVHPVEESA-N	409.463	3.562	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Br)c1O	409069863	AWMRVUBJGUBMFS-PTXOJBNSSA-N	405.130	3.923	30	40	HHEB	
COc1ccc(/N=C2/C(=O)N3c4c(cccc42)C(CN2CCOCC2)=CC3(C)C)cc1	575473288	RYONKIKLGHOOHK-XTCLZLMSSA-N	417.509	3.670	30	40	HHEB	
Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)c(O)c1	1248670	HALVZSHIKHOSLK-ZMOGYAJESA-N	401.422	3.577	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1	2428659	AWDIDFRSAWZOCR-JOCHJYFZSA-N	418.493	3.855	30	40	HHEB	
C=CCN(CC(=O)Nc1sc2c(c1C(N)=O)CCC2)Cc1ccc(Cl)s1	8164305	BJKCELUDLKRTCZ-UHFFFAOYSA-N	409.964	3.677	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccncc1	13127714	FHWVCUAPFRIXOF-IBGZPJMESA-N	413.905	3.655	30	40	HHEB	
COc1cccc(-c2nc(N)c(C#N)c3c2CCS(=O)(=O)c2ccc(C)cc2-3)c1	31895435	HFFQBKPMGSAMCX-UHFFFAOYSA-N	405.479	3.516	30	40	HHEB	
COc1cccc(NC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1	35288601	ADYITELHNXRKRT-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C\c1cccnc1)O2	68738211	VMHBOBQYQBLFOK-DNTJNYDQSA-N	401.374	3.954	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)c1nc(-c2ccccc2)cs1	101099524	GHHPNYASHLZWBJ-QZTJIDSGSA-N	423.538	3.894	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cccs1	102713203	IZIQOBBFXRACGI-SELCWUDQSA-N	401.484	3.523	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1cccc(C(F)(F)F)c1	408536487	RQYMWTFWDBSQPR-AWEZNQCLSA-N	409.751	3.960	30	40	HHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3[C@@H]3O[C@@]132	4085281	COACIYPSALVTGG-LFZASTPCSA-N	408.542	3.825	30	40	HHEB	biogenic
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1	4406224	SMBZXELZRDVSAT-DKIOLRDMSA-N	408.454	3.632	30	40	HHEB	
N#Cc1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1	4670355	PHVLTSVEHBRVKJ-DAFNUICNSA-N	410.393	3.685	30	40	HHEB	
COc1ccc(Nc2nnc(SCC(=O)Nc3sccc3C#N)s2)cc1	6832005	OVZAVDPAQJASAH-UHFFFAOYSA-N	403.514	3.954	30	40	HHEB	
C[C@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1sc2c(c1C#N)CCCCC2	8324049	JYPBFUAHMLBFHL-NSHDSACASA-N	404.565	3.749	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1	9012327	OKLXMOLPNYJPOK-CYBMUJFWSA-N	417.443	3.775	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1cccc(C)c1	9307965	YYDDQXSXMLHVPF-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3nc(N)nc(N)c32)cc1	10339123	CCJVMTZCAWQBII-KXBFYZLASA-N	413.481	3.608	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCO)C1=O)Nc1ccc(Cl)cc1	13147329	BBXUUVYZDRJNCT-DVCONVQISA-N	417.918	3.683	30	40	HHEB	
CCOC(=O)[C@H]1CCCN(C/C(O)=N/c2nc(-c3cc(F)ccc3F)cs2)C1	24951924	QBGSUPBDQHBWFK-LBPRGKRZSA-N	409.458	3.951	30	40	HHEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4cc(C)c(C)cc4o3)cc21	32593408	UKIAJYICFFBBOV-UHFFFAOYSA-N	404.422	3.574	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCC[C@@H](C)C2)nc2cc(Cl)ccc2c1=O	32911044	WTKYIMCOOSRVLF-KGLIPLIRSA-N	405.951	3.975	30	40	HHEB	
N#Cc1ccccc1COc1ccc(Br)cc1C(=S)N1CCOCC1	34828524	XWQXYBRFQTVDJD-UHFFFAOYSA-N	417.328	3.907	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc(C)c1	59139866	FJFIOJQFFCTWDJ-UHFFFAOYSA-N	420.534	3.901	30	40	HHEB	
O=C(Nc1ccc([N+](=O)[O-])cc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	97950474	AWFOVDAQJXFZAN-NSHDSACASA-N	412.164	3.728	30	40	HHEB	
O=C1C(=O)N(c2nncs2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	102800527	OLOHCOANCCXIBT-MNWMYKRDSA-N	403.872	3.879	30	40	HHEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(Br)c1	408739477	CFAHLYYJRRLDEG-RNDVCUHJSA-N	416.300	3.524	30	40	HHEB	
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	408807870	LHBAIYHRHHCHFH-XSFVSMFZSA-N	414.417	3.777	30	40	HHEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	408942422	QTXZHWIMGQMAOQ-OVCLIPMQSA-N	421.858	3.741	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2ccccn2)c1	6025795	DHMIVTVZSAMUPO-HXUWFJFHSA-N	405.479	3.787	30	40	HHEB	
N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	6669694	QZJUUYJMVLHQNO-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc(C#N)c2)cc1	7050800	NDJQXOGMXYYXHA-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
Cc1nn(-c2ccccc2)c(C)c1CN(C)CC(=O)Nc1sc2c(c1C#N)CCC2	7989182	MXQNOOWUHRQXLJ-UHFFFAOYSA-N	419.554	3.982	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cc4ccccc4oc3=O)cc21	8959580	VIMDVIPIZJRCSH-UHFFFAOYSA-N	418.449	3.983	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccccc1OC	9201071	VSCACSTXSNJSTK-UHFFFAOYSA-N	424.457	3.983	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	16741346	LPIMLDPNABKDSD-HXUWFJFHSA-N	420.421	3.924	30	40	HHEB	
Cc1cc(SCC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)nc2ccccc12	23872926	MWIORYJQSNRWCX-UHFFFAOYSA-N	416.550	3.851	30	40	HHEB	
O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1	89787715	ITRCUOSUOFMJGK-BJKOFHAPSA-N	407.485	3.746	30	40	HHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCN(C)C)c1	101313591	XTWNEOPZBPARAA-MRJHHRETSA-N	424.497	3.526	30	40	HHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3c(F)cccc3Cl)cc2)C1=O	208650159	UAHUEBFPCOBYNP-RVDMUPIBSA-N	414.820	3.706	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccccc2OC)C1=O	409006811	LXXVKDSHPFKLOZ-AQTBWJFISA-N	423.490	3.865	30	40	HHEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Cl)c1OCC#N	409040331	YIJHHLGBYSHQPQ-OUBWWKSTSA-N	407.673	3.965	30	40	HHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409315463	IVWDEAQSNYQHMF-LLVKDONJSA-N	416.275	3.966	30	40	HHEB	
C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	1354935	CJAMOQTZPOWPQT-AWEZNQCLSA-N	417.490	3.948	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)n3C)c2C#N)C1	8636916	WSVMXOXGPQSVTB-LBPRGKRZSA-N	424.555	3.666	30	40	HHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1	9460992	JIYIXVNAQWBVBP-IBGZPJMESA-N	424.409	3.685	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)cc1	9615240	DYTCQFVFNSYPMY-CQSZACIVSA-N	408.907	3.698	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1	12465660	SYIIZPCVRKNDEO-NKWDDMGQSA-N	413.499	3.684	30	40	HHEB	
C=CCOc1ccc(CN(C)CN2C(=O)C(=O)c3c(Br)cccc32)cc1	14189775	JFBJNSRFSOUBHU-UHFFFAOYSA-N	415.287	3.633	30	40	HHEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2cc(C)cc(C)c2)c(C#N)c1C	17082251	FFWSXZRJKJAPDD-UHFFFAOYSA-N	401.513	3.849	30	40	HHEB	
CSc1ccccc1NC(=O)CCN1CCCN(Cc2ccc(C#N)cc2)CC1	25934194	HITGQURXFCDODE-UHFFFAOYSA-N	408.571	3.817	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)Nc3cccc(Br)c3)ccc2c1=O	32865215	USQONTXSRHEHDM-UHFFFAOYSA-N	416.300	3.886	30	40	HHEB	
O=C1C[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1	100129823	LHALXNPAORUJLM-BXUZGUMPSA-N	418.371	3.774	30	40	HHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cccc1OC	408534469	SMAXWUJHNDTPLL-AQTBWJFISA-N	424.478	3.935	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)=O)cc1	409281913	FLBVNDJWFVRQHX-UHFFFAOYSA-N	414.259	3.529	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1c(C)noc1C)C2	585106785	HYIVEEVMAZHVJN-QHCPKHFHSA-N	403.486	3.615	30	40	HHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3[C@H]3O[C@]132	4085282	COACIYPSALVTGG-GPDQHYHESA-N	408.542	3.825	30	40	HHEB	biogenic
N#Cc1nc(COc2ccc(Br)cc2)oc1NCCCn1ccnc1	6192029	JJKGOYARSNYAIG-UHFFFAOYSA-N	402.252	3.586	30	40	HHEB	
C=CCn1c(SCc2nnnn2C2CC2)nc2cc(-c3ccccc3)sc2c1=O	12737259	ZMSFWGKLFCTDGQ-UHFFFAOYSA-N	422.539	3.925	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1	17208823	XPHIWNCHMRYWTQ-SFHVURJKSA-N	401.484	3.760	30	40	HHEB	
N#Cc1ccc(N2CCC(C(=O)Nc3ccc(Br)cc3F)CC2)nc1	25282067	QLGQNVFQHBXHQF-UHFFFAOYSA-N	403.255	3.710	30	40	HHEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCN1C(=O)COc2ccccc21	26364100	LVQXQZPADOSDIV-GYHWCHFESA-N	423.538	3.712	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/C1=C[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1	408742100	UVUHAHKPURLCSM-RECXTWEJSA-N	409.445	3.861	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OC	409033245	OGWKWLOCBVQODO-RGEXLXHISA-N	422.506	3.710	30	40	HHEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(Cl)c1OS(=O)(=O)c1ccccc1	409091681	RIYDSIJCCRSKQO-DHDCSXOGSA-N	421.858	3.823	30	40	HHEB	
N#Cc1ccc(NC(=O)CSc2nc(-c3ccccc3Br)n[nH]2)cc1	2634169	RBWXCINWWSRWGS-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(C(C)C)cc1)C1=C(N2)c2ccccc2C1=O	4520066	YVQYNBIHTOTTKX-SFHVURJKSA-N	413.477	3.845	30	40	HHEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CCCCC4)ccc3C2=O)c1OC	5324760	KDYCINZJPNFGIP-BKUYFWCQSA-N	423.465	3.711	30	40	HHEB	
COc1ccc(Br)cc1CN(C)CCC(=O)Nc1ccccc1C#N	12776177	DGURRNIODGCGKB-UHFFFAOYSA-N	402.292	3.790	30	40	HHEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)c1	13423923	LBARNWZTRUEFDE-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
C#CCOc1ccccc1CN1CCN(c2ccccc2[C@@H](O)c2nccs2)CC1	19014308	RRNMKENQVSINSX-HSZRJFAPSA-N	419.550	3.559	30	40	HHEB	
COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1	33728124	OXHQWKDAUFNWNW-SSKYUAFRSA-N	401.463	3.697	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)c1	102713949	DUVMMCFJAVNLBG-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
Cc1cc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc([N+](=O)[O-])c1C	408856970	MDOGETWGAKWBGL-ZMOGYAJESA-N	420.469	3.776	30	40	HHEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	4192957	BIMUHXBKVWHZMO-VHPZFDFESA-N	421.500	3.979	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1OC	5919988	LDIMYBUUQSUCNJ-LLVKDONJSA-N	415.540	3.889	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccccc1F	6785327	ACKGTYQNXZCGIK-GHNGSUTGSA-N	402.491	3.651	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3cccc(F)c3)c2c1	8023796	CFNDYNBKAJGPJL-OAQYLSRUSA-N	408.429	3.843	30	40	HHEB	
Cn1c([C@@H](C#N)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)nc2ccccc21	9661869	QLQOJVXDYAXUMN-IBGZPJMESA-N	420.428	3.864	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1	14197422	NMHFNENNQOECAE-RUJXFNLJSA-N	417.552	3.542	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cccc(Cl)c1Cl	15887170	GGPDTZUQRLTNDE-UHFFFAOYSA-N	412.298	3.716	30	40	HHEB	
O=C1/C(=C\NCc2ccccc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21	20558925	UPLIRUWBLWSYCB-CJLVFECKSA-N	404.491	3.851	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)cc1	26456957	RXBZWOPNZDTMBL-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNCCc1c[nH]c2ccccc12	82051848	QKDHNIHOHJXFFG-XNEWUMFUSA-N	408.542	3.827	30	40	HHEB	biogenic
N#Cc1c(OCc2ccc(F)cc2)nn(Cc2ccc(Br)cc2)c1N	225843694	TUJFASSIEIYMEJ-UHFFFAOYSA-N	401.239	3.866	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccncc2)[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	257218671	DEAXYAXZEZZLKR-NRFANRHFSA-N	417.534	3.892	30	40	HHEB	
CCCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C)cc1	408912164	LIQDLEGPPUHCDS-XFKFKZEQSA-N	409.511	3.873	30	40	HHEB	
COc1cc2[nH]c3c(=O)n(/N=C/C(C)=C/c4ccccc4)c(O)nc3c2cc1OC	9329851	YANOKNHNNGRAEU-HXWVNQCUSA-N	404.426	3.538	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccc(Cl)c2)cc1	9660429	LHOCMOYRIONMMB-JLTOFOAXSA-N	407.861	3.751	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	15012798	ZXXPTZIOIOHKFU-UNOMPAQXSA-N	423.446	3.642	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccc(C(=O)O)cc3)NC2=O)cc(Cl)c1OC	15932010	BIFFAGXXNBKMNQ-DHDCSXOGSA-N	418.858	3.947	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)c2ccc3c(c2)NC(=O)CS3)C(C)(C)c2ccccc21	32911130	DYASYEPWVZFXSG-JAIQZWGSSA-N	422.506	3.768	30	40	HHEB	
CC(=O)N1CCN(c2oc(-c3ccc(COc4cc(C)ccc4C)o3)nc2C#N)CC1	39404144	ZDRKOSISXRKEMG-UHFFFAOYSA-N	420.469	3.671	30	40	HHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(CC)CC)S[C@H]2CS(=O)(=O)C[C@@H]21	101317187	QCYYXWPYWMOOFZ-MVWSPQEZSA-N	422.616	3.849	30	40	HHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OC)c(F)c1	225118529	XMLBORFFAGVDNX-UHFFFAOYSA-N	415.870	3.886	30	40	HHEB	
Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1ccc(F)cc1	408589786	MWEGQDCKFKBMTE-KJECIWMJSA-N	403.457	3.620	30	40	HHEB	
Cc1ccn2ncc(C#Cc3cccc([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2n1	2037844594	YWKYFFFDQXTEHB-LJQANCHMSA-N	417.513	3.947	30	40	HHEB	
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	3296843	ZLKKEKLEMUZMOX-ZVBGSRNCSA-N	424.756	3.940	30	40	HHEB	
C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1	4062279	BEQSCOSOIFRZMC-UHFFFAOYSA-N	410.524	3.979	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-]	4189613	FFCUXHPVMCBGKC-LIUKBUMOSA-N	407.426	3.826	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(F)cc2F)cc1OC	6820358	TWJJRTIQLIZXQG-CJNGLKHVSA-N	413.420	3.986	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccncc1)n1nc(C(F)(F)F)nc1N2	7496254	UTWNBXPFQAXWPS-BDJLRTHQSA-N	401.348	3.701	30	40	HHEB	
O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc([N+](=O)[O-])cc(Br)c1O	16451065	ANLDPMOFOZKRFM-NTUHNPAUSA-N	420.244	3.955	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)N(C)Cc3ccc(OCC)cc3)ccc2c1=O	18074071	SHFCIIGKAUDLBU-UHFFFAOYSA-N	409.511	3.542	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1Br	101490280	TYZWCRMYZVEUJA-XDJHFCHBSA-N	402.208	3.548	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	102865566	LNGDTNCTJHUYTM-SELCWUDQSA-N	403.837	3.937	30	40	HHEB	
Cc1ccc(-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	2910296	OQQJZGLUIDSANQ-DLBIPZBISA-N	405.410	3.694	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@H]2CCS(=O)(=O)C2)cc1	4183091	NGJQLNPVTUYWDI-IBGZPJMESA-N	419.930	3.734	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1	4312668	BNWPGURVQQYTIV-LJQANCHMSA-N	406.463	3.930	30	40	HHEB	
CC(C)COC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	5009247	RRGGJUQRKSITAB-UHFFFAOYSA-N	407.495	3.826	30	40	HHEB	
C[C@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)C[C@H](C)O1	5025342	HJECZIZLOJKVJV-JENIJYKNSA-N	416.481	3.594	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2ccc(Cl)cc2c1=O	5449863	UZFIWEBFMCIADU-LBPRGKRZSA-N	403.891	3.626	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6784128	OUOZYJGBFBWCGQ-MRJHHRETSA-N	423.465	3.680	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c([nH]n(-c3ccccc3)c1=O)N2	12347999	UOLJUYYIOSSXKD-SFHVURJKSA-N	402.410	3.638	30	40	HHEB	
Cc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1	13001199	QPZKGAZPUHRYDL-UHFFFAOYSA-N	402.523	3.948	30	40	HHEB	
COc1ccc(O)c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	14408093	GSALIBYAWCCZPJ-LDTBHDFISA-N	424.456	3.627	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2OC)cc1	18222932	AQOJRIXMLFYRIZ-IVZQSRNASA-N	402.454	3.711	30	40	HHEB	
C[C@@H]1C[C@@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2	69416952	CVDRGRQHAGHKLF-RHSMWYFYSA-N	422.554	3.695	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(Br)cc1	96610933	SDLWPGDPNBMNPM-CYVLTUHYSA-N	402.208	3.548	30	40	HHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1	102750568	DRIPKEYYPUUHGC-WOOAAIBNSA-N	424.453	3.913	30	40	HHEB	
COc1ccc(C)cc1-n1c(N)c(C#N)c(C#N)c1-c1ccc(OC)c(OC)c1OC	3273258	JMKDSXFVQSSCRU-UHFFFAOYSA-N	418.453	3.813	30	40	HHEB	
C=CCN(CC(=O)Nc1ccc(F)c(Cl)c1)S(=O)(=O)/C=C/c1ccccc1	3302857	IHTMGWLBUVWHNU-ZRDIBKRKSA-N	408.882	3.906	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F	4742159	VQLUNLWKGFGGOT-YRVVQQKDSA-N	413.470	3.681	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1	5799476	HXNYJLJXKIDTAB-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	8772078	QSECRTBLUCSPOD-SFHVURJKSA-N	423.356	3.813	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	10253095	NIIRVHGDPFICOB-UHFFFAOYSA-N	402.541	3.863	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)cc1	12438250	MOTVMDFHMMVJRP-YXKDWKSPSA-N	408.888	3.780	30	40	HHEB	
O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1	100878537	FAZZTBPKOCMPIP-MZKWWRRPSA-N	408.458	3.891	30	40	HHEB	
C#CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1	409122232	ZGMNEDGAEFJYTR-HXUWFJFHSA-N	403.434	3.764	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2cccc(F)c2)cc1	409145522	QQQIOCAHPJFBNK-FQEVSTJZSA-N	423.440	3.869	30	40	HHEB	
Cc1ccn2ncc(C#Cc3cccc([C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c2n1	2037844593	YWKYFFFDQXTEHB-IBGZPJMESA-N	417.513	3.947	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1	2631081	MAUABEBDTGGTLU-INIZCTEOSA-N	421.444	3.864	30	40	HHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccccc2)cc(OC)c1OC	4987431	DEAUDTCDHQTNCH-RDJZCZTQSA-N	407.466	3.717	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(OC)c3OC)cc21	8959539	DUZFGISXFWAMCT-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(C3CC3)CO4)C2=O)c(OC)c1OC	12442509	OVEDLFIBHPDIJA-GRSHGNNSSA-N	409.438	3.643	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccco3)c(OC)c2)SC1=S	13119248	QWOIGYPYIXVMEB-LFIBNONCSA-N	401.465	3.895	30	40	HHEB	
COc1cc(Br)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1O	22418590	ZJKWSBPNNWCZCQ-CIAFOILYSA-N	405.292	3.746	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O	26718326	KIXBRQPLLBCSCV-UHFFFAOYSA-N	410.886	3.536	30	40	HHEB	
CCOC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1	59678993	FUSHVSHYTBFSLT-UDWIEESQSA-N	407.264	3.806	30	40	HHEB	
N#Cc1ccccc1N/N=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1	101463369	JIJDLJAFOIBJPZ-NJNXFGOHSA-N	410.393	3.685	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCCCCC)cc1)S(=O)(=O)c1ccccc1	224472670	WEABTWZDHCUQQT-UHFFFAOYSA-N	400.544	3.984	30	40	HHEB	
N#CC1(COc2ccc(S(=O)(=O)c3ccc(OCC4(C#N)CC4)cc3)cc2)CC1	540857666	FHIZWETVMHYEHQ-UHFFFAOYSA-N	408.479	3.885	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1	1431777	QYLGFGXBFNFZNH-KGVIQGDOSA-N	407.441	3.619	30	40	HHEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1	5803767	SRWWVRUNFBGWIK-UHFFFAOYSA-N	411.508	3.690	30	40	HHEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	6878872	WHMLGAOOLFCTEZ-PHFYZZCHSA-N	421.444	3.973	30	40	HHEB	
Cc1nc(C)n(CCC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)n1	12133306	PTNRHQOVISVUQM-UHFFFAOYSA-N	401.514	3.704	30	40	HHEB	
COC(=O)c1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1	12390156	NGQHZQFTBUREEW-FZKQIMNGSA-N	422.466	3.897	30	40	HHEB	
C=CCN(C(=O)Cn1cnc2sccc2c1=O)c1nc(-c2ccccc2)cs1	12770015	IIHFYIVRBVILMJ-UHFFFAOYSA-N	408.508	3.801	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(I)cc2)c([N+](=O)[O-])c1	13576939	TXPIFPRFLHLZFE-OVCLIPMQSA-N	412.143	3.554	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1	18017521	OHEOSJOGTOWOKP-UHFFFAOYSA-N	408.889	3.862	30	40	HHEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=CN12	20358316	AKTWYVVKDWVAPK-XWSJACJDSA-N	409.367	3.744	30	40	HHEB	
C/C(=N\OCC(=O)NCC(F)(F)F)c1ccc(NC(=O)Nc2ccccc2)cc1	36390872	DJUQCGJPFALJIP-LGJNPRDNSA-N	408.380	3.750	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	36638570	JRFBZGZAEDVZED-MGAXBPTHSA-N	421.371	3.641	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)NC3CCN(C4CC4)CC3)c2)c1	48374655	BFBDSPLFHDKWHT-UHFFFAOYSA-N	417.509	3.621	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S	102992254	ATZDCMHHZHHVHZ-BJJXKVORSA-N	412.298	3.829	30	40	HHEB	
CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1OC	108258130	NOPMNSAFVZYZCQ-JMIUGGIZSA-N	423.263	3.682	30	40	HHEB	
O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(O)c1	408755017	XTAXCZQACZQWTB-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(C)cc1	657826	XJERGBKOONYSLW-HZHRSRAPSA-N	410.495	3.895	30	40	HHEB	
COCCOc1ccc(C(F)(F)F)cc1NCC(=O)OCC(F)(F)C(F)F	1893389	IOMWOUPPBPWIEA-UHFFFAOYSA-N	407.282	3.586	30	40	HHEB	
N=C(N/N=C/c1ccc(Br)cc1)N/N=C/c1ccc(Br)cc1	2870027	GGHXKKZQNZZKCW-LQGKIZFRSA-N	423.112	3.694	30	40	HHEB	
Cc1cccc(C)c1OC[C@H](O)C[N+](C)(C)CC(=O)c1ccc(Br)cc1	3068082	UMZTYUKRDUIAEM-LJQANCHMSA-N	421.355	3.765	30	40	HHEB	
Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F	4947259	PJZBPRPHUZOHEQ-UHFFFAOYSA-N	401.854	3.877	30	40	HHEB	
CNC(=O)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1	5007232	XZEIAKSFKPOQIQ-HLGQQVFSSA-N	401.919	3.650	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1ccc(OC)cc1	5208593	GQKUCOUBOGXZSE-CRAIPNDOSA-N	400.548	3.927	30	40	HHEB	
Cc1ccc(C)c(Cn2cccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2=O)c1	5270028	QREKBXGZAIZSOB-UHFFFAOYSA-N	402.410	3.546	30	40	HHEB	
Cc1ccc(-n2cnc3c(N/N=C4/SCC(=O)N4c4ccccc4)ncnc32)cc1	5553462	YNRRSQXTOLYURT-YYADALCUSA-N	415.482	3.587	30	40	HHEB	
COc1cccc(CN(C)C(=O)CSc2nc3ccccc3n2CCC#N)c1OC	12577904	CBPIVPGACGIIGD-UHFFFAOYSA-N	424.526	3.718	30	40	HHEB	
Cc1c(/N=C2/NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C	13688116	QVZYCINVMPSFOC-UHFFFAOYSA-N	416.510	3.694	30	40	HHEB	
Cc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCOCC3)c3ccccc23)cc1	20533231	CMPJKITVKSXEMH-NELJVSICSA-N	404.510	3.539	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NCc3cccs3)o2)cc1S(=O)(=O)N1CCCC1	40286146	UIKZFBOPITUSFG-UHFFFAOYSA-N	418.500	3.573	30	40	HHEB	
CCCCCCC[C@]1(C)NC(=O)N(NC(=O)c2csc(-c3ccco3)n2)C1=O	102931847	ZEZFBRUBTXZLNG-IBGZPJMESA-N	404.492	3.719	30	40	HHEB	
C[C@@H](CCC[C@H](C)OS(=O)(=O)c1ccccc1)OS(=O)(=O)c1ccccc1	104184957	LBNFNRQHFFCJDC-IRXDYDNUSA-N	412.529	3.745	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)Nc1ccc(CC#N)cc1	408700377	DWGVTKUCYCLSKA-UHFFFAOYSA-N	411.527	3.734	30	40	HHEB	
COc1ccc(OC)c(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)c1	1354728	BMTAFTVLKBHJGR-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(O)=Nc2ccc(Br)cc21	2314617	CLMXZXGFBVUPER-GYPUDXTBSA-N	416.227	3.640	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nc2ccc(OCC)cc2[nH]1	2633593	SJBOTKYNYQIHDA-UHFFFAOYSA-N	402.501	3.946	30	40	HHEB	
COc1ccc(CC(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1OC	2753957	ZYEBSTPIXLZHDS-UHFFFAOYSA-N	402.472	3.692	30	40	HHEB	
CCc1cccc2c(/C=N/NS(=O)(=O)c3ccc(Br)cc3)c[nH]c12	3609412	ROFLTMSYZSTHIG-RGVLZGJSSA-N	406.305	3.805	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CCS(=O)(=O)c3ccc(F)cc3)c2C#N)C1	4496279	SLZWRCVGBGSREO-LBPRGKRZSA-N	406.504	3.686	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1	4718085	ZDXCZXCZJTWWRN-AVYPCKFXSA-N	413.470	3.681	30	40	HHEB	
CC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O	4900458	WCGZWKXCFBSISZ-ZYRNDJPESA-N	412.471	3.848	30	40	HHEB	
COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1	4901717	RCTODFURDRUVLG-PQMZGLAVSA-N	413.499	3.566	30	40	HHEB	
CCOc1cc(/C=C2/C(=O)N(CCC#N)N=C2C)c(Cl)c(Br)c1O	6464377	FIHJOWQYVINGSL-YRNVUSSQSA-N	412.671	3.722	30	40	HHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1	9846315	VYEDKMHUAGKOHV-RHNCAKJLSA-N	417.874	3.628	30	40	HHEB	
C[C@@H](OC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C#N	10728255	BMRPZMFOLUDPRR-OAHLLOKOSA-N	422.441	3.641	30	40	HHEB	
C/C(=N\OCC(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cncn2)cc1	12777496	UTSFYFPVOSPUTN-LMUCFVMTSA-N	421.545	3.729	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1	13482347	HGTSHSMNNIXMTE-DLQQFWPKSA-N	422.481	3.935	30	40	HHEB	
O=C1CCCC/C1=C/Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	18069252	UJFIQSDCHCDASH-SQFISAMPSA-N	408.483	3.870	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccco2)[C@@H]1c1ccc(OC)cc1	20218956	ROKDICXTQCPVBQ-GNNUASRNSA-N	424.497	3.608	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1	33957526	AWLIAFIBRXBARA-ISQGPSSNSA-N	418.449	3.654	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C	37171555	MNMAMLYRQGQYKT-HSZRJFAPSA-N	423.538	3.652	30	40	HHEB	
CC[C@H](C)NC(=O)[C@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	58263811	HNDPMLFETDRIHF-BJLQDIEVSA-N	410.562	3.626	30	40	HHEB	
Cc1cc(/C=N/Cc2ccc(C(=O)O)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	59248792	FYZDPXHDRNFQKV-WYMPLXKRSA-N	420.421	3.808	30	40	HHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	169332107	DQVLZPDJSKGTCB-VLZIUQDASA-N	424.840	3.829	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc2c(c1)OCO2	218178258	SQKZYCTXWNTZSU-UFYCRDLUSA-N	419.886	3.555	30	40	HHEB	
N#CC1(c2ccccc2)CCN(C(=O)c2ccnc(OCC3CCOCC3)c2)CC1	240104323	UPYYFUMGCHVOGC-UHFFFAOYSA-N	405.498	3.585	30	40	HHEB	
COc1ccc(C)cc1N[C]1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1	408805088	DLLGSJURJHSYNN-UHFFFAOYSA-N	410.475	3.678	30	40	HHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC	2055345	DDRAPBWIUAMBCC-NRFANRHFSA-N	413.514	3.879	30	40	HHEB	
C[C@H](Oc1ccccc1)/C(O)=N/c1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(=O)N2	2420278	XSRJOWHRMQXDBM-LRDDRELGSA-N	411.849	3.919	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@@H]1c1ccc(F)cc1)c1ccc(F)cc1	4626064	SZHMYDSQOYABIE-LJQANCHMSA-N	409.392	3.509	30	40	HHEB	
C=CCc1ccc(OCCn2cc(/C=N/NC(=S)NC)c3ccccc32)c(OC)c1	4663497	SWELKXVMBCHPMC-MFKUBSTISA-N	422.554	3.885	30	40	HHEB	
C=CCn1c(SCC(=O)C(C(=O)OC)=C2Nc3ccccc3N2)nc2ccccc21	8719743	QHBKOXUZYCUEOM-UHFFFAOYSA-N	420.494	3.806	30	40	HHEB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1	13637648	IXCRGIXIFGTJCZ-LLVKDONJSA-N	402.545	3.511	30	40	HHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229702	XCISXGYXSRVHGN-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccc(O)c1	24672198	JIUWRZRDYBDWBW-OAQYLSRUSA-N	402.535	3.969	30	40	HHEB	
C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cc(C)ccc21	32088340	PSNUARLGYZBBSI-DEOSSOPVSA-N	414.465	4.000	30	40	HHEB	
CC(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302136	JXYWDEBLIFHMJP-NJOYMBDGSA-N	414.552	3.725	30	40	HHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	107916274	GIYYCLPFHQQRRU-MYBARJHKSA-N	420.472	3.702	30	40	HHEB	
COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3cc(Cl)cc(Cl)c3)C2=O)cc1	408528656	BQTYHZKTOYMVSG-OAHLLOKOSA-N	406.225	3.604	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Cl	409069916	JXLVSTMMGGCJRV-ITTMYVLYSA-N	414.266	3.603	30	40	HHEB	
COC(=O)c1cccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1	409082227	RVZGJANDMLBSHP-RGVLZGJSSA-N	410.342	3.996	30	40	HHEB	
CC[C@H](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-]	409405140	GOGGIKANGVEFAN-KMNSEVKQSA-N	417.849	3.567	30	40	HHEB	
CCc1ccc(NC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3)S2)cc1	1247171	CDHHNYNBHGSGGC-QQZPLFJDSA-N	414.918	3.853	30	40	HHEB	
COCCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1	4526119	RZXKDLREZRPZSY-BIXZQSIESA-N	413.455	3.854	30	40	HHEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCC1	5196850	KXJSUQINPIJMBV-NTEUORMPSA-N	400.485	3.531	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccccc2C#N)cc1	12811739	WIXFJJKJWZZJTB-QGZVFWFLSA-N	402.454	3.767	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(N(C)C)cc3)C2)[C@@H]1c1ccco1	20375136	LETWJWVCPVBTPB-WAIKUNEKSA-N	406.482	3.880	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC	408808433	POIYMTREXOBFOA-QGOAFFKASA-N	420.465	3.933	30	40	HHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S1	408868632	PDSJOOHZNKYTGZ-PXNMLYILSA-N	418.858	3.704	30	40	HHEB	
N#CC1(C(=O)N2CCC3(CC2)C[C@H](C(=O)N2CCCC2)c2ccccc23)CCCC1	1614940853	QYLXNVIHEOMDSG-FQEVSTJZSA-N	405.542	3.740	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1	2055214	IHTRZFUDWFIBQH-FQEVSTJZSA-N	409.482	3.806	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F	4742162	VQLUNLWKGFGGOT-LRDNONRASA-N	413.470	3.681	30	40	HHEB	
COc1ccc(/C=N/OCC(=O)Nc2ccc(Br)c(C)c2)cc1OC	5404705	XHQWISGNDJYOFH-KEBDBYFISA-N	407.264	3.764	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccccc1OC	5478374	YDZVAFKBUSOCAT-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
CCCCN1C(=O)C[C@@H](C(=O)OCc2ccc(C#N)cc2)[C@@H]1c1ccc(OC)cc1	6082927	SCGQUQFRKGJBAK-GGAORHGYSA-N	406.482	4.000	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)c1	6197066	MWKUSLOEFBCAIM-FQEVSTJZSA-N	421.453	3.543	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2	11016342	HSHZLJFXBCQZAV-WUFITARHSA-N	420.893	3.501	30	40	HHEB	
O=C(CSc1nc2ccc(/N=C\c3ccccc3O)cc2s1)N1CCOCC1	13381954	WMDQVULSUSPMKZ-MTJSOVHGSA-N	413.524	3.703	30	40	HHEB	
C/C(=N\Nc1nc(C)nc2sc3c(c12)CCCC3)c1ccc(OCC(N)=O)cc1	14359814	YMEXCWJNXOLPCS-BRJLIKDPSA-N	409.515	3.579	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3ncnn32)cc1	15830560	ZLTHJNBNGLAJKR-ZHRRBRCNSA-N	402.454	3.711	30	40	HHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@@H]1c1ccc(F)cc1	102737352	HRNJKRPPRSWZOI-YDJIHCHBSA-N	422.387	3.995	30	40	HHEB	
COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1	409133773	RRJABAXZCGVTEB-UHFFFAOYSA-N	413.433	3.815	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	6455760	GELMCNLCBXNGOX-QFBILLFUSA-N	414.575	3.851	30	40	HHEB	
CCN1C(=O)/C(=C\c2cccc(OC)c2O)S/C1=N\c1ccc(C(=O)OC)cc1	8363718	JJBKLDKZVVSZSC-RTPPHFGYSA-N	412.467	3.811	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)ccc2C)CC1=O	16903589	PNMOONNAJHXUDH-UXHICEINSA-N	419.525	3.595	30	40	HHEB	
CCCOc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)c1	19973895	NUSIMDXILZIRJE-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
N#Cc1ccc(N2CCN(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)CC2)o1	72307768	ORFYZKJTPXDYPF-UHFFFAOYSA-N	412.799	3.584	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102501554	NZRNZQXYJWNAGZ-YDJIHCHBSA-N	415.405	3.612	30	40	HHEB	
Cc1ccc(S(=O)(=O)/C(=C\N2CCOCC2)C(=O)c2ccc(Cl)cc2)cc1C	102581141	BNJBPZOWSDXGJX-ZHZULCJRSA-N	419.930	3.787	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccccc1	102859370	WZHIJKGQYGXRHB-NHFXJNLRSA-N	405.429	3.534	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224791435	GTRZTQUQKCIAMK-UHFFFAOYSA-N	411.823	3.846	30	40	HHEB	
C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)c1	409338064	CGSXEPXGJPFBIB-RVDMUPIBSA-N	402.522	3.859	30	40	HHEB	
CN(C(=O)COC(=O)c1ccc(C(=O)c2ccccc2)cc1)C1(C#N)CCCCC1	4351316	CVDGHNDYIMHCLH-UHFFFAOYSA-N	404.466	3.759	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccccc1OC	4736368	CPGLQUOEJVDILN-UHFFFAOYSA-N	415.544	3.944	30	40	HHEB	
COc1ccc(-c2nnc(COC(=O)c3cc(C4CC4)nc(SC)c3C#N)o2)cc1	12577606	XWVQFUPJSUUEQU-UHFFFAOYSA-N	422.466	3.968	30	40	HHEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(Cl)cc1	13423889	PDSBAMZVDLWTDZ-GTOLFZDISA-N	417.874	3.628	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(Cl)c2)c2ccccc21	20733265	HLMATTRSWAOHFJ-JOCHJYFZSA-N	402.841	3.783	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)Nc3nc(C)c(C)s3)nc2cc1OC	35289281	GYPYBRLKJGANSE-UHFFFAOYSA-N	414.512	3.928	30	40	HHEB	
COc1cccc(NC(=S)NCCNc2nc3ccc(OC)cc3cc2C#N)c1	35312348	FVXLHZUXJVCDJE-UHFFFAOYSA-N	407.499	3.522	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCOC(C)(C)C3)c(=O)oc2c1C	70666624	BVPHKFAPAMLUEL-KRWDZBQOSA-N	413.514	3.981	30	40	HHEB	biogenic
CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccc3c(c2)OCO3)n2ncc(C#N)c2N1	101469488	OUNYECGEXBSXAV-NRFANRHFSA-N	413.437	3.720	30	40	HHEB	
C=CCN(c1cccc(F)c1)S(=O)(=O)c1ccc(OC)c(Br)c1	224883353	BMNKHYRWSGQDKB-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@@H]2C[C@H]2C)CCO1	253591519	ODGDPKSKPLDIHZ-PWAGRJGVSA-N	424.566	3.513	30	40	HHEB	
CCOc1ccccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741019	JGRPIBCVIBHSIJ-FVUPAENESA-N	401.875	3.505	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)n1nc(C(F)(F)F)nc1N2	7496237	ONGBRLCUFXWVAK-MGPLVRAMSA-N	401.348	3.701	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)/C=C/c2nc3ccccc3s2)sc2c1CCC2	7985854	NHAOLVOHVQKZCB-CMDGGOBGSA-N	409.492	3.913	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nccs2)ccc1O	9763866	DVOXVOCLAGYZOC-SFHVURJKSA-N	422.462	3.949	30	40	HHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1	12527056	GXOCMQANZRGJOI-UHFFFAOYSA-N	420.494	3.874	30	40	HHEB	
O[C@@]1(C#Cc2ccccc2)c2ccccc2[C@](O)(C#Cc2ccccc2)c2cnccc21	13207850	CFCGMAASYOBEGI-URLMMPGGSA-N	413.476	3.970	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(C)cc2)cc1	16741402	ZEYDSWRFCNKLGU-NRFANRHFSA-N	407.466	3.521	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2c(C)cccc2C)CC1=O	16903081	NVWOUTJNJBQBIU-UXHICEINSA-N	419.525	3.595	30	40	HHEB	
N#Cc1nc(CC(=O)/C=C\c2ccccc2)c(CC(=O)/C=C/c2ccccc2)nc1C#N	18144739	TTXYRZMNNLBZJX-HEEUSZRZSA-N	418.456	3.870	30	40	HHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\C=C\c1ccccc1)C2=O	20519272	BHDFABIBERBWCK-DDIODMMUSA-N	409.482	3.659	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305663	RXRMASMNFAQLSS-XJUSPUEMSA-N	406.573	3.567	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1	408627975	SDMPXLRJCTZDIN-UHFFFAOYSA-N	402.516	3.780	30	40	HHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1O[C@H](C)CC	409405148	MRHVSXUEJIIUHF-XHXDDVKMSA-N	408.498	3.742	30	40	HHEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)OCCCc2ccccc2)[nH]c1=O	5238253	IUMWQGXTKKLWQP-UHFFFAOYSA-N	405.479	3.577	30	40	HHEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1C(F)(F)F	6223868	PCAJWJWSRSIWBO-UHFFFAOYSA-N	415.466	3.767	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)c1	8772154	RJSGUTSUGJLROV-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
COc1cc(C#N)ccc1OCc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	12801611	BZVFELSFXLDGIU-UHFFFAOYSA-N	401.397	3.984	30	40	HHEB	
COc1ccc2nc(/N=C(\O)C3=C(c4ccccc4)S(=O)(=O)CCO3)sc2c1	31807987	GOSOZOJMPVLUJW-UHFFFAOYSA-N	416.480	3.707	30	40	HHEB	
C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCC4)o3)cc2)C1	36627848	MIYCZJRUCDKFBC-MRXNPFEDSA-N	414.531	3.624	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3c(C#N)cnn32)cc1	40268720	VJWDUIPKPAMEEL-NRFANRHFSA-N	415.453	3.700	30	40	HHEB	
N#CCCN(C(=O)CN1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(F)cc1	97981905	RMNDMPUVSURMFG-UHFFFAOYSA-N	414.912	3.544	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1	101315314	TVSVFLFXWQDJOI-FSJXIACGSA-N	405.498	3.984	30	40	HHEB	
C=CCc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(OC)c1O	408788551	LCCRIJAUJKRNEU-HXUWFJFHSA-N	417.461	3.871	30	40	HHEB	
CC[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409364986	WVWVTBWUHKKTHM-LLVKDONJSA-N	416.821	3.723	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2s1)c1ccccc1F	2633450	QGMGEGYVDWIUTN-ZHACJKMWSA-N	409.442	3.939	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4OC)nn32)cc1	4279845	MEIMNEAZCCWJKA-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1	5799199	XTYPAODAJHKMBR-HOGKFDNTSA-N	422.525	3.802	30	40	HHEB	
CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2ccc(C#N)cc2)NC(=O)N1	6378319	MWIFXNIRCRVRHD-KRWDZBQOSA-N	411.259	3.587	30	40	HHEB	
N#Cc1ccc(NC(=O)CSc2nnc(COc3ccc(Cl)cc3)o2)cc1	7193647	UZSOQKKGPNNRBQ-UHFFFAOYSA-N	400.847	3.904	30	40	HHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	9456365	HBPDTLBBQROETM-IBGZPJMESA-N	424.409	3.772	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1	12970033	DUEWDAIHBSLVJT-FQEVSTJZSA-N	415.449	3.967	30	40	HHEB	
COc1ccc2cc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1	20142961	TWEOJWPRHHEILA-UHFFFAOYSA-N	406.873	3.731	30	40	HHEB	
Cn1nc(C(F)(F)F)c(CO/N=C(/N)c2cc(Br)cs2)c1Cl	96011640	ZWERAYPOSQSWME-UHFFFAOYSA-N	417.638	3.753	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2)C2=C(CCCC2=O)N3)cc1OC	96279691	UYOQSAHAAFUZFL-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
O=C1C(=O)N(c2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102803225	OLQPAVLKFIDSLE-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(N(C)C)cc3)c(C#N)c2=O)cc1C	409203175	WQQFMWYURBVKIH-WQLSENKSSA-N	414.465	3.656	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(N(C)C)cc1	2447538	LGQBPDBDNSVYLG-UHFFFAOYSA-N	423.542	3.840	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)cc1	5079439	PYUXGAHSHRXHEY-KAMPRCONSA-N	408.454	3.793	30	40	HHEB	
C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1nccs1	8570705	KPDBRQNTYDPUSP-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1	9130137	XUUOGMZGTAKKRX-UHFFFAOYSA-N	420.494	3.695	30	40	HHEB	
C[C@@H](O)CN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1	13776943	DGUCWWLRYYQDKY-VEHXVYENSA-N	417.918	3.681	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1ccco1	20219266	YHUWRPZKDXAGFD-KRWDZBQOSA-N	417.531	3.663	30	40	HHEB	
Cc1ccccc1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O	3251462	KJFDAABBKWBJKD-UHFFFAOYSA-N	409.239	3.717	30	40	HHEB	
COC(=O)C[C@H]1S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	5274658	IERKXVZIPMOLDU-XMVGPFMNSA-N	421.522	3.774	30	40	HHEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\N=C3CCCCCCC3)NC2=O)cc1	5408088	DDWYEXDTBHTLHB-GOSISDBHSA-N	414.531	3.906	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5446087	ZKZDQCTXWOHQBQ-CTNGQTDRSA-N	407.466	3.761	30	40	HHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@@H]2CCCCC2=O)c1	6513612	CYLGIOFOQXPTEE-OAQYLSRUSA-N	413.495	3.736	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1	9437097	FGENANLTPYLUOV-HXUWFJFHSA-N	419.437	3.950	30	40	HHEB	
C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C(F)(F)F)cc1	17091995	YRWHJLYFQYRROG-YVNNLAQVSA-N	419.812	3.543	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)N(C)Cc3cc(C)on3)c2)c1	48374647	PHTLUFZDSGZDHP-UHFFFAOYSA-N	403.438	3.833	30	40	HHEB	
COc1cc(C(C2=C(O)CCCC2=O)C2=C(O)CCCC2=O)cc(OC)c1OC	54363798	UGVFDPHOIZGXTE-UHFFFAOYSA-N	402.443	3.926	30	40	HHEB	
Brc1cc(/C=N/Nc2ccc3ccccc3n2)oc1N1CCOCC1	59679518	HGKOAPIDKDSDGQ-UDWIEESQSA-N	401.264	3.873	30	40	HHEB	
Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc3c(c2)OCO3)n1	102718834	HDBULFIFFWXRRK-WOOAAIBNSA-N	420.446	3.807	30	40	HHEB	
COc1cc(/C=N/O)cc(I)c1OCc1ccccc1F	197873994	BITZLWWCFIMCQB-QGMBQPNBSA-N	401.175	3.826	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224789296	PJWZZXQVPKHYHR-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O	409237269	HPZCIIXPFOZICO-MOSHPQCFSA-N	409.511	3.732	30	40	HHEB	
C=CCNC(=S)N/N=C/c1ccc(OC)c(CSc2nc3ccccc3[nH]2)c1	2743637	HGCSUXKSXYRFLK-WSDLNYQXSA-N	411.556	3.848	30	40	HHEB	
CCCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CCC)n2c(CC)nnc2S1	4518271	SBXWRWSRZKGAGK-UHFFFAOYSA-N	414.531	3.958	30	40	HHEB	
C=CCn1c(SCC(=O)NC(=O)NC2CCCC2)nnc1-c1ccc(Cl)cc1	6071377	HKSIFZNABBGFBC-UHFFFAOYSA-N	419.938	3.645	30	40	HHEB	
C/C(NC(=O)c1ccc(Cl)cc1)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C	9305486	JKLWDRUGECOOJG-QGOAFFKASA-N	418.902	3.597	30	40	HHEB	
CCOC(=O)c1c(C)[nH]c(C(=O)/C=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])c1C	9503521	QJDXGFOKRYWFHR-BQYQJAHWSA-N	402.403	3.630	30	40	HHEB	
O=C1/C(=N/Nc2cccc(O)c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	13899392	DOYXOPKIPGVVER-BSYVCWPDSA-N	401.382	3.519	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)c1	20264973	JAVREWLSDRMKRB-NRFANRHFSA-N	424.497	3.765	30	40	HHEB	
C#CCN1CCC(C(=O)Nc2scc(-c3cccs3)c2C(=O)OCC)CC1	72277298	YYNNOJGRMRNLOV-UHFFFAOYSA-N	402.541	3.937	30	40	HHEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)[C@H](C#N)c2ccccn2)c1	102398757	IVXLYRZRJSUCRG-OXJNMPFZSA-N	417.490	3.712	30	40	HHEB	
CN(c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1)S(=O)(=O)c1ccccc1	222531097	UFRTWHKWINRWIK-UHFFFAOYSA-N	405.479	3.830	30	40	HHEB	
CC(C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCC2)[nH]1	408601995	MVFLUDGUEYWUQR-LFVJCYFKSA-N	417.517	3.871	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc([N+](=O)[O-])cc1	408750334	LPKWYVKXFVPVBP-JJFYIABZSA-N	423.385	3.932	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccccc2OCC#N)S/C1=N\c1ccc(C(=O)OC)cc1	408907038	LDVCYGTVOSQWBK-GDBHHJMHSA-N	421.478	3.999	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc(C(=O)O)c1	409097047	MDPRWIDABGRDHP-FSJBWODESA-N	422.397	3.722	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C\c2ccc(Br)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409203234	WSICIVWQNPOECP-CHHVJCJISA-N	410.140	3.620	30	40	HHEB	
C[C@@H](Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)C(=O)O	409403983	OEIZAOJTTVNLPB-MRXNPFEDSA-N	413.433	3.798	30	40	HHEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C)cc1	409405202	NGULKXHSDFGSLI-YHDSQAASSA-N	416.477	3.724	30	40	HHEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccco4)cs3)n2)C1	585292784	APCJXGUZDMRDSK-HNNXBMFYSA-N	422.514	3.508	30	40	HHEB	
C[C@@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@@H](C)O1	4918175	ZJORNFSJPJWOKN-HZPDHXFCSA-N	410.495	3.502	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(OC)c1O	5007575	VOCNUIGZJZDJFM-XNTDXEJSSA-N	405.472	3.507	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)o2)c1	5409142	CQTSXTAMSVPGRL-FQEVSTJZSA-N	404.422	3.770	30	40	HHEB	
CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	5923918	ZCKNMMFKKKFMFP-HNNXBMFYSA-N	412.471	3.745	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C)o1	9009152	FWFIZCMIRXFTJA-JLTOFOAXSA-N	411.454	3.526	30	40	HHEB	
CCc1ccc(-n2cc(C(=O)c3cc(Br)ccc3O)cc(C#N)c2=O)cc1	16035409	HCHXGBZPUSCAGM-UHFFFAOYSA-N	423.266	3.971	30	40	HHEB	
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCCN1CCOCC1	20394341	QLPHQAIIRFIUFP-UHFFFAOYSA-N	418.497	3.926	30	40	HHEB	
Cn1cc(CN2C[C@H](OCc3nc4ccc(C#N)cc4[nH]3)[C@H](F)C2)c2ccccc21	96112290	JRMSMJRIEZDBIQ-GCJKJVERSA-N	403.461	3.665	30	40	HHEB	biogenic,in-vitro
O=C1C[C@H](C(=O)Nc2cccc(C(F)(F)F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1	100129837	LHALXNPAORUJLM-FZMZJTMJSA-N	418.371	3.774	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1	102886241	KUUDJWSFWFVNJF-MRJHHRETSA-N	424.497	3.719	30	40	HHEB	
Cc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1	409019245	IMDFSVWHTGHWFR-FSJBWODESA-N	405.414	3.762	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC#N)c1	409288901	CSARWLSEHUFZON-UHFFFAOYSA-N	411.259	3.506	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(C)c1	3400850	QWWDJXSKEBZNFC-UHFFFAOYSA-N	408.483	3.899	30	40	HHEB	
C[C@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@H](C)O1	4918162	ZJORNFSJPJWOKN-HOTGVXAUSA-N	410.495	3.502	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccccc1C	4993397	AHGJQDRKOABYIO-GFCCVEGCSA-N	400.533	3.719	30	40	HHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3ccncc3)c(C)c2cc1Cl	6673619	VQVOWSUBEZKZKY-UHFFFAOYSA-N	412.873	3.964	30	40	HHEB	
N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccccc1	8073367	NOERGYAUVRDTTG-UHFFFAOYSA-N	404.499	3.714	30	40	HHEB	
CCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9492245	ATHRYBRHCHOQMY-JOCHJYFZSA-N	424.888	3.788	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4F)CC3)o2)cc1	12418413	BUGPZVNBVLOGFC-UHFFFAOYSA-N	420.444	3.713	30	40	HHEB	
CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N	12421220	NZTKMYWEHULZBY-UHFFFAOYSA-N	402.520	3.702	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2cc(F)ccc21	32089073	BHMLRMGPURTDKI-QHCPKHFHSA-N	400.413	3.577	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1cnn(CC)c1	36631368	FFLCCWLAWFMXOE-UHFFFAOYSA-N	402.911	3.732	30	40	HHEB	
O=C(Nc1nnc(C(F)(F)C(F)(F)C(F)(F)F)s1)c1ccc([N+](=O)[O-])cc1	59387012	SRCCJAGXXONHEL-UHFFFAOYSA-N	418.250	3.988	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)C)CCO1	72389270	ZNEOMASDTCKAJV-QHCPKHFHSA-N	412.555	3.513	30	40	HHEB	
C=CCN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1cccc(OC)c1)C2	585106638	DECZCAXDPGYBNL-XMMPIXPASA-N	400.482	3.628	30	40	HHEB	
COc1ccc(CN2C(=O)C[C@@H](C(=O)O)S/C2=N\c2ccc(Cl)cc2)cc1	2220440	VGMIQLUKTYONIY-XOMICKMZSA-N	404.875	3.955	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1	3094448	WRWLWXWPUJIZLO-SFHVURJKSA-N	403.862	3.751	30	40	HHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6783463	CKNIZYBWLZGEJN-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
CCCCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)n[nH]c1=O	10269326	BNUNGFQKQCZNIR-UHFFFAOYSA-N	416.551	3.507	30	40	HHEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1Cl	12623792	IVQYTAXIJOJION-DVCONVQISA-N	417.918	3.947	30	40	HHEB	
C[C@H](Oc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1	12819913	VIAWBGSTPMYKED-INIZCTEOSA-N	401.470	3.949	30	40	HHEB	
Cc1ccc(NC(=S)[C@H](C#N)c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)cc1	15979955	IZCWMYDWUOLLFD-GOSISDBHSA-N	415.526	3.753	30	40	HHEB	
N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(CCc2ccccn2)CC1	28405503	YYOXNAMOSVSIOG-UHFFFAOYSA-N	423.904	3.538	30	40	HHEB	
CN(C)c1ccc([C@H]2C3=C(CCCC3=O)NC3=N[C@H](c4ccccc4Cl)NN32)cc1	32818806	OULVUZNVEYEONB-VXKWHMMOSA-N	421.932	3.932	30	40	HHEB	
CCCN1CCc2c(sc3ncn4nc(CO/N=C\c5ccccc5)nc4c23)C1	33539124	PTSLNBGGHYEWID-KSEXSDGBSA-N	406.515	3.658	30	40	HHEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)cc1	36408692	GPBIZKHIOUUCBX-MRXNPFEDSA-N	424.570	3.514	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)c(N3CCCC3)o2)c([N+](=O)[O-])c1	59249284	IQOGZNUIGKMYEZ-RQZCQDPDSA-N	424.211	3.905	30	40	HHEB	
CCNC(=O)COc1ccc(/C=C2/CSc3c(F)cccc3C2=O)cc1OC	96925172	HTFKTHLDYJMPMX-ZROIWOOFSA-N	401.459	3.721	30	40	HHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101316546	DVIJFZWMGGGUDV-YTCPRFGJSA-N	414.552	3.725	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCOC)cc1	102873896	QPWSWOKURGEOSP-MRJHHRETSA-N	409.482	3.634	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	226454160	JFQBOLCVHLXWAA-BAHNNNCDSA-N	424.588	3.513	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409407234	SUQWCLUIZZWAJH-UHFFFAOYSA-N	400.394	3.863	30	40	HHEB	
CNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-c3cccc(C#N)c3)cc2)c1	541169635	HVPUHYRSILUWSE-MRXNPFEDSA-N	419.506	3.624	30	40	HHEB	
CCn1cc(C(=O)N2CCCS/C2=N\c2ccccc2)c(=O)c2ccc(C)nc21	2626858	HACFOKYVZYJNAV-GYHWCHFESA-N	406.511	3.992	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cccnc2)cc1C	13004463	ROPISAHFIWTSLS-NRFANRHFSA-N	424.497	3.794	30	40	HHEB	
C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccncc4)sc3C)cc21	19820251	DNDQUHMOZYLXOH-UHFFFAOYSA-N	406.467	3.677	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3sc(CC)cc3C(=O)OCC)cc2C1=O	32988001	NHUUKGVFXPPHGF-UHFFFAOYSA-N	412.467	3.522	30	40	HHEB	
C=CC[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O	79670109	SZSJLYWIQUAZLM-XOBRGWDASA-N	409.438	3.645	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1	101288201	BTURZNVWDYFANE-JBCNATCCSA-N	416.433	3.861	30	40	HHEB	
COc1ccc(C(=O)Oc2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)ccc2OC)cc1	408889768	GZBLTFACUFBCDP-FSJBWODESA-N	422.397	3.672	30	40	HHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409291826	REMZREABKZZCGP-UHFFFAOYSA-N	402.248	3.576	30	40	HHEB	
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)c(C)c(C)c1C#N)CC2	803751	LXTYHTRBOFJEFE-UHFFFAOYSA-N	411.527	3.573	30	40	HHEB	
C=CCn1c(S[C@@H](C(=O)N2CCOCC2)c2ccccc2)nnc1-c1ccccc1	5505084	TZMWUVQFBFMWSN-HXUWFJFHSA-N	420.538	3.823	30	40	HHEB	
C[C@@H](Sc1nnnn1C(C)(C)C)C(=O)Nc1sc2c(c1C#N)CCCCC2	8324050	JYPBFUAHMLBFHL-LLVKDONJSA-N	404.565	3.749	30	40	HHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N/c1ccc(Cl)cc1	15188419	YKOOCCZWDQZPOR-BIDVBJRCSA-N	417.874	3.628	30	40	HHEB	
CN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccccc2)C1=O	18095800	LYYKXBCENXKDFM-OAHLLOKOSA-N	407.417	3.978	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCc1ccc([N+](=O)[O-])cc1	33663160	JYJVILUZICMDIG-UHFFFAOYSA-N	423.498	3.903	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@H](C)Cc3cccc(Cl)c3)ccc2c1=O	40113051	ZMVMQZYUHLRTRL-CYBMUJFWSA-N	413.930	3.886	30	40	HHEB	
COCCN(C(=O)c1cncc(-c2ccc(N(C)C)cc2)c1)c1ccc(C#N)cc1	83854302	CXPSUPOCJLGTPV-UHFFFAOYSA-N	400.482	3.979	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccccc1C	100951304	URVKYDFPVMJKMX-KRWDZBQOSA-N	409.511	3.917	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1	218342814	VSDZXQBEYDMYRZ-CMKODMSKSA-N	403.887	3.661	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225091326	UQOHHXJRJGMLSM-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257342751	ZPZSLRKGXRVAGK-YKSBVNFPSA-N	415.537	3.873	30	40	HHEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(Cl)cc2Cl)C1=O	408536548	RXMHRMGLGJSQSV-LLVKDONJSA-N	406.225	3.604	30	40	HHEB	
COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(Cl)cc3Cl)C2=O)c1	408537863	XUFZOKFGJJNUNP-CYBMUJFWSA-N	406.225	3.604	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1F	409341929	GHDCPLDRGJDYPL-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
CCc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)cc1	1436762	GDGPHTHPVVWBQU-AYIBLLACSA-N	407.469	3.999	30	40	HHEB	
COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1	6409361	RCTODFURDRUVLG-QAXBGFEFSA-N	413.499	3.566	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2I)c([N+](=O)[O-])c1	14408819	RCSHRVDBWWTIID-OVCLIPMQSA-N	412.143	3.554	30	40	HHEB	
N#Cc1cnc(-c2ccc(F)cc2)n(CC(=O)Nc2ccc(C(F)(F)F)cc2)c1=O	49006192	YHOMVDCBRCCICZ-UHFFFAOYSA-N	416.334	3.579	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102880028	HPYVSIRYOYZSTL-WOOAAIBNSA-N	404.378	3.810	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)cc1	220279101	NUAQJXQZMDFSRG-INIZCTEOSA-N	402.516	3.607	30	40	HHEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3OC)S2)cc1	409243117	YQWIYAYSSJUXFW-STZFKDTASA-N	423.538	3.986	30	40	HHEB	
C/C(=N\OCC(=O)N(C)Cc1ccc(C#N)cc1)c1ccc(Br)s1	585079475	RIWBMACZTWKPRO-UDWIEESQSA-N	406.305	3.781	30	40	HHEB	
C=CCN1C(=S)N[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2cc(C)on2)=C1C	10354460	KUKFAPFKCDGBAA-KRWDZBQOSA-N	402.907	3.966	30	40	HHEB	
CC(C)=CCC/C(C)=C/COc1ccc(/C=C2/C(=O)N(O)[C@H](C)C(=O)N2O)cc1	14611595	JIGPABZIAJWQNM-IQGUTPKSSA-N	400.475	3.937	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1	17056197	KWUMUDRMQXETBO-SFHVURJKSA-N	401.484	3.680	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1	20130086	KNNPLZDXYHLTHQ-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)OCC)cc1OC	58004926	ASYSJDSZRLARJE-PKHIPVCBSA-N	409.482	3.564	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1	102505492	PEPAQRMDBWWAOT-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccccc3F)n2)cc1	223675947	QNJIROXPFMQQES-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
CCCCCCCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	408536715	ANUWBAKCTUKAJA-UHFFFAOYSA-N	404.532	3.739	30	40	HHEB	
COc1cc(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OC(C)(C)C	409408529	YENINPNGMZNLFA-MWDDYTRKSA-N	402.878	3.667	30	40	HHEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ncccc4C(F)(F)F)C[C@@H]3C1)CCCC2	2298071695	ZWJRAHOKXCGNKO-CALCHBBNSA-N	413.447	3.818	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2CCC(C)C)cc1	4715888	AWNZONMWTSRBEJ-PUOVHNQUSA-N	404.488	3.529	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@H]1c1cccnc1	6498885	VVSJGWKRJNXKKF-OAQYLSRUSA-N	424.497	3.731	30	40	HHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)cc1	12418814	YINYIUFIMNZTSD-CMDGGOBGSA-N	420.494	3.749	30	40	HHEB	
C=CCOc1ccccc1[C@H]1CC(O)=Nc2c1c(C)nn2-c1ncnc2[nH]cnc12	20736216	BSNDMGKGEDCQMQ-CQSZACIVSA-N	401.430	3.535	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1	59105841	XGEYIBZYFOMOCC-GZTJUZNOSA-N	400.431	3.659	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC	59136100	NDCRYOMZQZCENK-SDNWHVSQSA-N	410.426	3.518	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	1092973	TXIYWLPFZMIPQM-PGAZUGQPSA-N	418.452	3.698	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccc2c(c1)OCO2	4736417	YPLIONGOEMCYSE-UHFFFAOYSA-N	412.446	3.730	30	40	HHEB	
C=CC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	5581085	KIJSWTZBZRWQNK-YHARCJFQSA-N	415.537	3.883	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(OC)cc1	6785305	XHUCOGYRQIIGIX-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1	9312556	XHJAATCWQOMMKD-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
CCOC(=O)[C@@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C	12755701	PBQDTKCKFVBHLL-NRFANRHFSA-N	420.444	3.534	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC	16196201	ANAAKBGERGOYGY-WJDWOHSUSA-N	423.381	3.675	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)c(C)c1	17044825	SUUNMDYJHXWDEJ-NRFANRHFSA-N	424.497	3.794	30	40	HHEB	
C=CCN1CCN(Cc2ncc[nH]2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015319	ZLEWNGCJEWOPJW-HXUWFJFHSA-N	406.555	3.827	30	40	HHEB	
O=C(O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl	19973740	CAWHIRSJFMIFDK-UHFFFAOYSA-N	401.846	3.504	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1	22608273	JRZWPWPLQNOHCU-XXFAHNHDSA-N	408.380	3.582	30	40	HHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC)cc1	78549958	GPLCWHVKXAFFEL-SFHVURJKSA-N	401.484	3.762	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc(F)c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102603635	RYOPTZALMQUEPU-LFVOPCPISA-N	422.368	3.949	30	40	HHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1	102803517	WABHVNLQPUJHOD-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Br)cc3)C(=O)NC2=S)cc1	408753905	KYZAYXKFEAZTEO-RKQRPNFGSA-N	416.300	3.524	30	40	HHEB	
FC(F)(F)Oc1ccc([C@@H]2NCCn3c2nnc3C(F)(F)C(F)(F)F)cc1	2171245648	CJRHYKACHKGAPY-VIFPVBQESA-N	402.245	3.523	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	5800508	HSABCBDHBDNSFW-GOSISDBHSA-N	405.366	3.674	30	40	HHEB	
CC/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(OC(F)F)cc1	12566203	KTYLJCZOGKQPJB-HMMYKYKNSA-N	413.402	3.597	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(C)n(C)c2C)C1=O	32109602	JVPPDVXLNSJSFP-PDGQHHTCSA-N	424.522	3.812	30	40	HHEB	
COCc1cc(/C=N\NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)ccc1OC	33352650	QTKHAXNMDJLHSU-UKWGHVSLSA-N	417.314	3.769	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NC3CC3)o2)cc1S(=O)(=O)N(C)Cc1ccccc1	40266639	IEMOPNCIXOHRDD-UHFFFAOYSA-N	412.471	3.510	30	40	HHEB	
COc1cc(CCC(=O)N(CCC#N)CC(F)(F)F)ccc1OCC(F)(F)F	72306447	GWIXLMWVIOGGBR-UHFFFAOYSA-N	412.330	3.873	30	40	HHEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)c1	100248401	DZMKYARLJDECHZ-GLEDVZQVSA-N	413.499	3.684	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@H]6[C@H]34)CC2)c1	217492121	JMGOFRBCTALPQQ-AAPOUEAPSA-N	424.585	3.642	30	40	HHEB	
COc1ccc(Cl)cc1-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	222353034	FCKNAXNOFQGRPP-UVDNPTRSSA-N	422.868	3.996	30	40	HHEB	
COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2cc(Cl)cc(Cl)c2)C1=O	408532612	INFSLRXAMMDOFY-CYBMUJFWSA-N	406.225	3.604	30	40	HHEB	
C=CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750471	NNMFTGYQMJHUIC-NVMNQCDNSA-N	424.198	3.605	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1	409281842	OPKMJILGDVRRCX-UHFFFAOYSA-N	400.276	3.921	30	40	HHEB	
COc1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)c(OC)c1OC	1473725	UFZAGZFJXFHTAW-JMIUGGIZSA-N	404.879	3.795	30	40	HHEB	
N#Cc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)c1	2642682	HRWMTYHXRXJJND-UHFFFAOYSA-N	403.891	3.639	30	40	HHEB	
C=C(C)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(CCCC)cc2)n(C)c1=O	4251469	SFNLZARJICJAFI-KRWDZBQOSA-N	421.545	3.603	30	40	HHEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1ccc(OC)cc1	5209024	OAKYKWZQZMNKSN-UHFFFAOYSA-N	408.527	3.591	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)O)o1	6735935	AKFUMXUBBVDJSY-SRZZPIQSSA-N	411.370	3.920	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccc(F)cc2)CN(C(=O)C(C)C)CCO1	19085866	AVOIOLDHBLNNKK-VWLOTQADSA-N	424.516	3.591	30	40	HHEB	
O=S(=O)(/N=C(\O)c1ccc2c(c1)OCCCO2)c1cc(Cl)sc1Cl	71808810	JUFDNGBGBDVUAN-UHFFFAOYSA-N	408.284	3.910	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cc[nH]n2)C1	72390541	VIFZSNSVGRRMPL-QHCPKHFHSA-N	420.538	3.515	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	118917406	AQDMZQPKLWZHOB-ZREZWWGWSA-N	400.515	3.596	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)o1	222263428	DSLONOBPASJHBV-ANZRZMEYSA-N	405.410	3.694	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1cccc(C(F)(F)F)c1	408536488	RQYMWTFWDBSQPR-CQSZACIVSA-N	409.751	3.960	30	40	HHEB	
C/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)N1C	408929219	IKGNADRKVHPRAY-SYFXMVHNSA-N	415.902	3.889	30	40	HHEB	
COc1cc(/C=N/O)cc(I)c1OCc1cccc(F)c1	408946576	YXUKIEJMUPUFQO-QGMBQPNBSA-N	401.175	3.826	30	40	HHEB	
CCCOc1c(Br)cc(/C=N/N2C(=O)CSC2=S)cc1OCC	409330208	JSWJEFISLZFAAC-CAOOACKPSA-N	417.350	3.831	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC	1531384989	QRUIBOXOZXQYHQ-MFKUBSTISA-N	415.449	3.972	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)C1=O	4092061	SOGHJODWXPXQOA-VCHYOVAHSA-N	411.439	3.680	30	40	HHEB	
O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@H]2C=CC=C[C@@H]2OC1=O	4501880	XHQSQEUZFMRFBY-PBHICJAKSA-N	409.488	3.529	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(C)cc2)S(C)(=O)=O)cc1	13713801	SVRRKGZBUYITPD-HXUWFJFHSA-N	402.516	3.743	30	40	HHEB	
C[C@H](c1cccc([N+](=O)[O-])c1)N(C)CC(=O)NCCSCc1ccccc1C#N	16695557	SJZOKDRLFZQPLA-MRXNPFEDSA-N	412.515	3.509	30	40	HHEB	
Cc1cc(C(=O)N2CCN([C@@H](C#N)c3ccc(F)cc3)CC2)c2ccc(F)cc2n1	32277521	AFYZKLUAERUYOB-QFIPXVFZSA-N	406.436	3.844	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634673	RVFQRXTUWNZVLS-QTTXMIHLSA-N	421.371	3.785	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1cccc(Cl)c1	218340223	HZCSLSGKYHOHNB-BJLQDIEVSA-N	403.887	3.661	30	40	HHEB	
CC(C)(C)OC(=O)N1CCC[C@H](c2cccc(C#Cc3cnn4cccnc34)n2)C1	2037844030	LCIQQGZUFKRNJD-SFHVURJKSA-N	403.486	3.639	30	40	HHEB	
CC(=O)c1cc(C#N)c(SCC(=O)Nc2ccc(Br)cc2)nc1C	3176289	HXFSRSKYJPUCCM-UHFFFAOYSA-N	404.289	3.958	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1	7338198	NLVWOUIHNHOUHA-QGZVFWFLSA-N	402.454	3.767	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	8742372	KQGBGRFPCDMIPA-QGZVFWFLSA-N	409.354	3.576	30	40	HHEB	
COc1cc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C2CC2)C4)cc(OC)c1OC	12442513	HTNQCWWCRVVRBP-LSCVHKIXSA-N	423.465	3.951	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1	20150211	OPPSDIZZIJYYMK-FQEVSTJZSA-N	408.429	3.712	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cccc(OC)c1	39768019	NADPGZZHFCZSDT-UHFFFAOYSA-N	406.511	3.821	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(Cl)cc2)n(C)c1=O	53368331	ACDHOWMQAWHTGN-UHFFFAOYSA-N	415.925	3.672	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)c(OC)c1	59294128	IZASUAUHXGINGX-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	226668889	PMMUZWPMXGIBDA-BZGZLSMGSA-N	423.472	3.524	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408789239	KSUWWTOZIVNDHV-CPNJWEJPSA-N	420.465	3.933	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccco1	5799472	DODMOQIXSKEUEV-GHNGSUTGSA-N	402.878	3.697	30	40	HHEB	
CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)c1ccc(N2C(=O)CCC2=O)cc1	24017521	ISKNKTCGXMRKFW-GYHWCHFESA-N	421.522	3.864	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)NC2(c3nc(-c4ccsc4)no3)CCCCC2)c1	95449628	WIRJWTQBHQMLBD-UHFFFAOYSA-N	414.512	3.808	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	101293905	XRUWNUIAMBVJQH-HOGKFDNTSA-N	420.509	3.543	30	40	HHEB	
O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)c(O)c(Br)c2)nc1	408750542	OQIZIWBMLGVDQP-BNCCVWRVSA-N	416.029	3.666	30	40	HHEB	
COc1cccc(/C=N/Nc2ncccc2[N+](=O)[O-])c1OCc1cccc(C(=O)O)c1	409093858	BAEMCPHENQYJGQ-FSJBWODESA-N	422.397	3.722	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cc(OC)c1OC	409201092	LUASQTOSDHHHQO-ATVHPVEESA-N	419.499	3.812	30	40	HHEB	
COCc1cc(C)nc(N/N=C\c2ccc(Br)c([N+](=O)[O-])c2)c1C#N	409210760	MJCFFCHLHXELHX-UWVJOHFNSA-N	404.224	3.525	30	40	HHEB	
N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(CC(=O)N4CCCCC4)C3=O)o2)cc1	409377080	GEABCNBIRZKQOP-UNOMPAQXSA-N	421.478	3.867	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(Br)cc1	3469990	UMVNPOQOYBDFIA-UHFFFAOYSA-N	421.364	3.998	30	40	HHEB	
CCN/C(=N\c1ccc(C)c(C)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	18163229	MLZLTYKARCXDGQ-IBGZPJMESA-N	411.527	3.974	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2C[C@H]2C)C1	19463079	NUBMJSGJKIHWGQ-RTGAMMJTSA-N	417.553	3.858	30	40	HHEB	
COc1c2c(cc3c1[C@@H](C#CCSc1nc4ccccc4[nH]1)N(C)CC3)OCO2	20411613	BMYNTGHTXHBDIE-QGZVFWFLSA-N	407.495	3.625	30	40	HHEB	biogenic
C=CCOc1ccc(CN(C)C(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc1	23527064	HRBWTYYWWNETDL-UHFFFAOYSA-N	406.482	3.595	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NC3CCCCC3)nc(-c3ccco3)c2CO1	32100949	XANFPLDWIVLANM-UHFFFAOYSA-N	409.486	3.892	30	40	HHEB	
Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	32505676	MATBDGIZSOCEHJ-ZQPHCFLCSA-N	420.600	3.875	30	40	HHEB	
O/N=C1C(=C\c2ccc3c(c2)OCO3)/CCC[C@@H]/1[C@H](NO)c1ccc2c(c1)OCO2	104283672	QKIJRORHADNFJM-KTSAULDGSA-N	410.426	3.878	30	40	HHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)ccc1O	408895400	HLUKSTXLDGGBNG-UHFFFAOYSA-N	411.498	3.851	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1	3279074	YJGXBHOPEKGOSJ-UHFFFAOYSA-N	406.463	3.695	30	40	HHEB	
CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1=O	4667390	MULMPDYPWHVOHU-XBXARRHUSA-N	404.260	3.764	30	40	HHEB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1	6824565	GZSREPJCTOEJNA-NSHDSACASA-N	415.540	3.889	30	40	HHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NN2c2nc(C)cc(C)n2)cc1OC	8558932	XHAMWYQUBLCLKQ-NRFANRHFSA-N	408.502	3.820	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1cccnc1	48512853	OZJQSPITHLDKKB-CYBMUJFWSA-N	400.533	3.719	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@@H]43)CC2)c1	59415296	JMGOFRBCTALPQQ-QXYMXEMSSA-N	424.585	3.642	30	40	HHEB	biogenic
COc1ccc2nc3ccccc3nc2c1N/C(O)=N/S(=O)(=O)c1ccc(C)cc1	81217754	WLZJIAJDQDZCAD-UHFFFAOYSA-N	422.466	3.815	30	40	HHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101309361	AUADAQVWAYKGHA-YTCPRFGJSA-N	420.600	3.875	30	40	HHEB	
C(=N\c1ccc(C2=NCCN2)cc1)\c1ccc(/C=N/c2ccc(C3=NCCN3)cc2)cc1	104386706	GCVHCUVOGBWZNW-XEUGNBHESA-N	420.520	3.887	30	40	HHEB	
C[C@H]1CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C[C@@H](C)O1	226362726	SWNAFBMLAAGTKR-GASCZTMLSA-N	404.426	3.723	30	40	HHEB	
CN(C)c1oc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1Br	408854372	DIJAQDGOYMCWQP-ODLFYWEKSA-N	422.304	3.574	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(OCC#N)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	408907011	KZDMHRJPSRYWLG-GDBHHJMHSA-N	421.478	3.999	30	40	HHEB	
Cc1cccc(C(=O)ON2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	1383907	OTCDRGGTNJKWAM-BWWMBTDCSA-N	409.441	3.959	30	40	HHEB	
CC(C)OC(=O)CC(=O)CSc1nc2c(c(-c3cccnc3)c1C#N)CCCC2	2269559	OANIDPRUTYGBEB-UHFFFAOYSA-N	409.511	3.897	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1F	2625406	QMXZEKLBKYOBJV-UHFFFAOYSA-N	413.434	3.909	30	40	HHEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1	2651455	UEWSWFXZVAZNCU-UHFFFAOYSA-N	415.906	3.704	30	40	HHEB	
Cc1ccc(-n2nnnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)cc1	3262290	AGWMRMAZTJCWPL-MOSHPQCFSA-N	405.527	3.943	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C#N)cc2)c1	3374744	ADOOVTGJCDGLKI-UHFFFAOYSA-N	406.463	3.993	30	40	HHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OC	8583955	IKZNNLUFGNREGF-FQEVSTJZSA-N	405.450	3.835	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)c1	8844469	ZSBNXIGTTGTSEL-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
C[C@@H]1CCC[C@@H](C)C12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118704	XUWNXMKBRPUPRC-HUUCEWRRSA-N	422.451	3.627	30	40	HHEB	
CCOC(=O)C1=C(CSc2ccc(C#N)cc2Cl)NC(=O)N[C@@H]1c1ccco1	84792449	YQBPUBXXJZVKLK-QGZVFWFLSA-N	417.874	3.768	30	40	HHEB	
CCCCCCCCCC[C@@H]1COCCOCCOCCOCCOCCO1	95682163	YYGGFNZADNMHNJ-JOCHJYFZSA-N	404.588	3.999	30	40	HHEB	
O=C(COc1ccc(/C=N\c2ccc(Br)cc2)cc1)NC[C@H]1CCCO1	100055571	DVJPEZZOICSQOG-JJUBJSHISA-N	417.303	3.874	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409239803	FFFZOJXKOQMWMM-WOJGMQOQSA-N	410.857	3.762	30	40	HHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@H](C)CC	409344811	JMEYVPIUVZFJMK-OAHLLOKOSA-N	407.470	3.899	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@H]2c1ccco1	5345929	BRZXJMYGSVALEJ-SFHVURJKSA-N	413.437	3.947	30	40	HHEB	
N#Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1	5903852	GWQZNLUTVPBQAF-UHFFFAOYSA-N	417.490	3.952	30	40	HHEB	
COc1ccc(Br)cc1CN(C)C(=O)c1ccc(NC(=O)CC#N)cc1	6639948	PXGYNXWPUYWZCH-UHFFFAOYSA-N	416.275	3.582	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1	12825545	OQQDLFQOXKLNRX-UHFFFAOYSA-N	419.934	3.657	30	40	HHEB	
CCN(c1cccc(C)c1)S(=O)(=O)c1nnc(/N=C(\O)c2cccc(F)c2)s1	20486729	HBULQVILVBRLES-UHFFFAOYSA-N	420.491	3.837	30	40	HHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O	222503918	BQTIZUVTCNDZNZ-SFHVURJKSA-N	423.897	3.728	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccccc1Cl	408533258	JRXBVFWXGQFXKQ-LBPRGKRZSA-N	409.751	3.960	30	40	HHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	409405602	OUJPOYIXANPVSU-DHNNRRLOSA-N	416.477	3.805	30	40	HHEB	
CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2	959845	JHGFVLKNIDMYSE-CYBMUJFWSA-N	418.316	3.819	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1	6445952	VIJQMEMZPBEDNI-HXUWFJFHSA-N	400.390	3.593	30	40	HHEB	
N#CC1(NC(=O)CSc2nnc(-c3cccc(Br)c3)o2)CCCCC1	9126433	ALLQQAMBWITBHL-UHFFFAOYSA-N	421.320	3.934	30	40	HHEB	
CN(C)[C@H](CNC(=O)C(=O)Nc1cc(Cl)ccc1C#N)c1cccc2ccccc12	10333651	SVCWEGNXJHCTQR-OAQYLSRUSA-N	420.900	3.722	30	40	HHEB	
N#Cc1ccc(NC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1Cl	13109374	PIPZYNKWSUKWAI-UHFFFAOYSA-N	422.849	3.841	30	40	HHEB	
N#Cc1ncn(-c2nc(CN3CCCCC3)nc3scc(-c4ccccc4)c23)n1	14272222	UOAPJFDBIBWNRE-UHFFFAOYSA-N	401.499	3.797	30	40	HHEB	
COc1ccccc1/C=C1/SC(=S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	17222444	WWERVYUIRXOTIA-HOVRWEJTSA-N	423.471	3.582	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1	17919655	NBIMGZHKQANRLW-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634342	JRFBZGZAEDVZED-QBPQJPCGSA-N	421.371	3.641	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3[nH]2)c(C#N)c1C	32697743	YIRGRPIXTKDWHI-UHFFFAOYSA-N	400.485	3.712	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)cc1	100237219	PMMUZWPMXGIBDA-WJOWTCIJSA-N	423.472	3.524	30	40	HHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101303220	QRNQEYNAWIKFTA-OOADYSHXSA-N	420.943	3.564	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102741655	ILLHZOWRKXDHRX-MRJHHRETSA-N	411.417	3.845	30	40	HHEB	
C[C@H](Oc1ccccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O	1531385703	XYABZDJANIJKLF-JZCUADNKSA-N	413.433	3.798	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)C)cc2)N2NN=NC2=N1	1417462	UTLJWBCQCOOPFM-IBGZPJMESA-N	403.442	3.718	30	40	HHEB	
C=CCn1c(=O)c2c(C)c(C)sc2n2c(Nc3ccc(C(=O)OCC)cc3)nnc12	1447213	RLXHFAGCVJPXGZ-UHFFFAOYSA-N	423.498	3.829	30	40	HHEB	
Cn1nc(C(F)(F)F)c(C#N)c1N1CCN(c2cccc(C(F)(F)F)c2)CC1	3116849	LBCWVSPVHLDTPT-UHFFFAOYSA-N	403.330	3.656	30	40	HHEB	
CC1(C)CC(=O)C(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])=C(N2CCOCC2)C1	3251726	USHUQGLOEKKQLA-UHFFFAOYSA-N	407.448	3.528	30	40	HHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	6419833	KNPPKYBYMYYRGQ-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
C/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1)c1ccc(C)o1	7781893	WEFSAQFVXNPMDK-IKBYJFNHSA-N	404.488	3.590	30	40	HHEB	
CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NCCSCc1ccccc1C#N	13002805	SXVCCZLTLPDTQS-FQEVSTJZSA-N	413.518	3.501	30	40	HHEB	
Cc1cc(=O)oc2cc(OCC(=O)N3CCS/C3=N\Cc3ccccc3)ccc12	13098733	NRIJIYTUTBQDNP-FCQUAONHSA-N	408.479	3.612	30	40	HHEB	
COc1ccccc1/C=N/Nc1nc(-c2cccc(S(=O)(=O)N(C)C)c2)cs1	15230905	OAJSVLHHPXRICH-UDWIEESQSA-N	416.528	3.515	30	40	HHEB	
COc1cccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c1	18275846	XIIPUKOFPIOSAV-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2cccc(Br)c2)cc1	40125141	YXBQWEDXOBYGGZ-KRWDZBQOSA-N	414.255	3.880	30	40	HHEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	57411461	KCCTUNZXRKCGHP-HNNXBMFYSA-N	402.420	3.726	30	40	HHEB	
Cc1cc(C)n(Cc2cccc(/C(N)=N/OCc3cc(Cl)c4c(c3)OCO4)c2)n1	65500398	VEJRZOWLCVTHCK-UHFFFAOYSA-N	412.877	3.767	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	72351913	NPIHBTAVKYEXIM-HSZRJFAPSA-N	403.526	3.707	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)c1	100823072	QWKZYPVJNHMVIE-SILNSSARSA-N	404.285	3.957	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cccc(OC)c21	100909582	ITTAHRUGUAGBGK-DQRAZIAOSA-N	414.483	3.664	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)CC2)c1	105380165	JMGOFRBCTALPQQ-QQPPOQDXSA-N	424.585	3.642	30	40	HHEB	biogenic
COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccco2)cc1OC	702709	XNAYWQXMTJUYAE-FQEVSTJZSA-N	423.421	3.977	30	40	HHEB	
O=C(O)c1ccc(N/N=C/c2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)cc1	4545742	NLYSDYRHBMAVKH-LPYMAVHISA-N	405.366	3.958	30	40	HHEB	
Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCC2	5579479	ZOWBOPQYQYYWGM-UHFFFAOYSA-N	415.569	3.620	30	40	HHEB	
COC(=O)c1cc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)cc(C(=O)OC)c1	6275663	QOJPZCZYRIAYEL-UHFFFAOYSA-N	414.421	3.984	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(C)cc1	9043012	CPFJZCSMPZALDP-OAQYLSRUSA-N	409.482	3.927	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19593186	LVHATSIRCWDHCJ-QFIPXVFZSA-N	424.516	3.545	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310502	RURSJFPPBULSRU-ZYGCFWSJSA-N	424.588	3.513	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310513	JFQBOLCVHLXWAA-KBZLESHBSA-N	424.588	3.513	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	102805325	KTJGFUQIYMJYHS-MRJHHRETSA-N	416.433	3.725	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]5(C(=O)[C@H]5CO5)[C@@]4(C)CC[C@H]32)C1	253616890	AQDMZQPKLWZHOB-IGISFPCUSA-N	400.515	3.596	30	40	HHEB	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1	2480211	ZXKYBZYNHXPEGZ-FBTHGLLTSA-N	423.538	3.934	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(CC)cc3s2)cc1	3371481	YLXCHQJOMKZCBO-UHFFFAOYSA-N	401.513	3.575	30	40	HHEB	
CCOC(=O)C1=C(CSc2nc(C)cc(C)c2C#N)NC(=O)N[C@H]1c1ccccc1	13960435	RDKTUYIZLLLYNB-IBGZPJMESA-N	422.510	3.534	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)ccc2C)CC1=O	16903587	PNMOONNAJHXUDH-VQTJNVASSA-N	419.525	3.595	30	40	HHEB	
Nc1nc2n(n1)[C@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200651	RCSAHTKOJACGDR-PIGZYNQJSA-N	415.375	3.888	30	40	HHEB	
CC(=O)Nc1ccccc1N/C=C1\C(=O)C(C)(C)Oc2ccc3ccc(=O)oc3c21	18322768	TXHQGTFFBIQFQR-QINSGFPZSA-N	404.422	3.945	30	40	HHEB	
CCOc1ccc(OC/C(O)=N/c2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1	22297031	PTSPLJVLWHQAIP-GJZGRUSLSA-N	405.520	3.818	30	40	HHEB	
Cc1ccc(C)c(NC(=O)CO/N=C(/N)c2cccc(OCc3cccnc3)c2)c1	58003611	LXUFSNUYDJCXSM-UHFFFAOYSA-N	404.470	3.553	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	408802908	JBMLCCGEHHCHCF-MHWRWJLKSA-N	412.829	3.580	30	40	HHEB	
C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1	4738782	BGAGXQLEGBKWLX-FQEVSTJZSA-N	407.470	3.746	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	20130000	VYYWZCRPHZRSAB-FQEVSTJZSA-N	423.469	3.515	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3cc(C4CC4)nn3-c3ccccc3)CC2)cc1	23438030	IKYVIWYQJUEVSB-UHFFFAOYSA-N	411.509	3.579	30	40	HHEB	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	26479012	PVWMMVOTZCKSID-VJBMBRPKSA-O	409.550	3.908	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@]56O[C@@H]6[C@H]34)CC2)c1	61999315	JMGOFRBCTALPQQ-UHXFHOALSA-N	424.585	3.642	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	102886243	KUUDJWSFWFVNJF-JBCNATCCSA-N	424.497	3.719	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/NC(N)=S	408976722	SOIXGXJOMYYRDW-FOCYVMGBSA-N	418.567	3.520	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1F	5564198	HEWOZZOBWZQTBM-MRJHHRETSA-N	410.489	3.979	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	12465628	NOBKCJMWWDRNIK-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
CC(C)OC(=O)C[C@H](NC(=O)COc1ccccc1C#N)c1ccccc1Cl	12920738	AUYBADFDNQZGDK-SFHVURJKSA-N	400.862	3.790	30	40	HHEB	
O=C(N[C@@H](Cc1c[nH]c2ccccc12)/C(O)=N/c1ncn[nH]1)c1ccccc1Cl	23142366	DVMLIBRFNPOLSO-KRWDZBQOSA-N	408.849	3.569	30	40	HHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)Cc3csc(-n4cccc4)n3)n2)cc1	95478995	XIPXZDJLJQCRBU-UHFFFAOYSA-N	408.487	3.676	30	40	HHEB	
COc1cc(/C=N\O)cc(I)c1OCc1ccc(F)cc1	100250262	IOUMJWXDPFRCPE-LSCVHKIXSA-N	401.175	3.826	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CC=C	408847003	LXCZJIZMFYLKBG-RCCKNPSSSA-N	414.461	3.710	30	40	HHEB	
CC(C)/N=C1\S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C(=O)N1C(C)C	409214125	WEPJWIODHKOIFU-KDWIEBRMSA-N	418.519	3.521	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccccc1C	409338918	QRLFDBRCQBLJDG-UHFFFAOYSA-N	408.483	3.869	30	40	HHEB	
CCN(CC)CC(C)(C)CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	585293456	HQXXCSMRKOXZDV-NRFANRHFSA-N	407.566	3.992	30	40	HHEB	
COC(=O)C(=NNc1ccc(C2=C(C)[C@@H](C)[C@H](c3ccccc3)C2=O)cc1)C(=O)OC	1554503491	MJNRQKQKOWNLNZ-AUUYWEPGSA-N	420.465	3.577	30	40	HHEB	
Cc1cc([N+](=O)[O-])nn1CC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2	649881	QKKJJXNYGATORB-GFCCVEGCSA-N	401.492	3.823	30	40	HHEB	
C[C@@H]1Cc2ccccc2N1C(=O)CSc1nc2cc3c(cc2cc1C#N)OCO3	1355132	MSQWLAMIUWJTDL-CYBMUJFWSA-N	403.463	3.905	30	40	HHEB	aggregator
O=C(/C=C/c1ccc(F)cc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	2660955	MOTNMQSWAPIJRL-VGOFMYFVSA-N	415.490	3.728	30	40	HHEB	
O=[N+]([O-])c1cccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)c1	4670447	QNKCFTFUJMNZLM-CJLVFECKSA-N	409.494	3.811	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1	6669548	HSOUQCSZKQFXNO-UHFFFAOYSA-N	421.449	3.644	30	40	HHEB	
N#Cc1ccccc1OCC(=O)N(Cc1nnc(-c2ccccc2Cl)o1)C1CC1	7737527	XIXQAWPCJQDYFS-UHFFFAOYSA-N	408.845	3.832	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	12348283	NXENTKVCYCUSHO-HXUWFJFHSA-N	417.465	3.747	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(F)cc2)cc1	16737202	WQNNKTSXNRYAKO-HXUWFJFHSA-N	413.445	3.575	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1	17180191	VQWROEZPUUWQDJ-LJQANCHMSA-N	415.873	3.882	30	40	HHEB	
Cc1cc(N2CCN([C@H]3N=CC(C)(C)S3)CC2)n2c(nc3ccccc32)c1C#N	19323816	XPQPMKGZWMWGQB-OAQYLSRUSA-N	404.543	3.669	30	40	HHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN(C)C)c1	19999657	XREPAUXCJSHLPN-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
Cc1cc(=O)[nH]c(N/N=C\c2c(C)nn(-c3ccccc3)c2Oc2ccc(F)cc2)n1	38203039	GROBUCBEFKHBRY-CFRMEGHHSA-N	418.432	3.950	30	40	HHEB	
CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100973270	BTLZWDGKCFZHTG-BVFVFODLSA-N	400.934	3.783	30	40	HHEB	
CCOC(=O)COc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Cl	408749558	HNGDJMXTOLLHHD-SCDVKCJHSA-N	413.217	3.685	30	40	HHEB	
C#CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(F)cc1	1389163	AOLGENIIUWUFCN-UHFFFAOYSA-N	421.803	3.568	30	40	HHEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1ccc([N+](=O)[O-])c(C)c1	2793085	KZOGBULKJAKPFS-KEBDBYFISA-N	413.459	3.936	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1	4728100	QOWQRCIKNWOAEA-SOZUMNATSA-N	401.509	3.603	30	40	HHEB	
CCOc1cc(C(=O)/C=C2\NCCc3cc4c(cc32)OCO4)ccc1OC(F)F	5428034	QLISPKWAWHMTBT-GDNBJRDFSA-N	403.381	3.785	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccccc1OC	5478555	SNGTWPSXOOCZJC-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1	6665178	QUSIPTRNWIRGLS-UHFFFAOYSA-N	403.438	3.536	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1	12885294	FOEMEWLMTLTYCW-NSHDSACASA-N	424.787	3.762	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@@H](C)c3ccc(F)c(F)c3)ccc2c1=O	18016465	IBJKNDDKTCFNGK-NSHDSACASA-N	401.438	3.640	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)cc1	20171500	LQTGBYRXOJHDFC-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
N#Cc1c(N)nc2c(c1N)[C@@H](c1cccc(Br)c1)c1ccc(N)cc1O2	22172543	IEWZFCVDXFIQOR-HNNXBMFYSA-N	408.259	3.748	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)NC(=O)CO3)nnc1-c1ccoc1C	32986293	XXBJLPYHWHBIRK-ZDUSSCGKSA-N	424.482	3.727	30	40	HHEB	
C=CCn1cc(CN2CC=C(n3c(C)nc(=O)c4cc(Cl)ccc43)CC2)c(C)n1	72348333	YGFBZNJXAPCTKI-UHFFFAOYSA-N	409.921	3.796	30	40	HHEB	
COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	89481773	BHPAHDBZXRBWLF-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2	96737100	PUJSMRIPTSOWRE-UFIXSJTLSA-N	417.874	3.659	30	40	HHEB	
C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1	102787766	ZKQUCUHJKIFARU-GYKMOOBXSA-N	417.556	3.619	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C(\Sc2n[nH]c(CCC)n2)C(=O)O)cc1OC	213385415	ODLJVGLZLSLOHQ-UVTDQMKNSA-N	407.879	3.649	30	40	HHEB	
COC[C@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213523	OAHMHSUIDGBJIW-BZSNNMDCSA-N	406.301	3.545	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCOc2cccc3ccccc23)cc1)S(C)(=O)=O	223528112	NKSDUXBQWDRHMC-UHFFFAOYSA-N	424.522	3.601	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	224903743	QMJKKIURPPJMQU-UHFFFAOYSA-N	416.499	3.511	30	40	HHEB	
CCc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408535376	NVSLHEZKLACIJQ-HNNXBMFYSA-N	414.259	3.613	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(F)cc2)S(C)(=O)=O)c1	408703072	MMBYYYGKZIWGAW-UHFFFAOYSA-N	406.479	3.575	30	40	HHEB	
COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)c1	408874106	YSCIKMGNSCCDIO-FSJBWODESA-N	411.845	3.947	30	40	HHEB	
CC(C)Oc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O	409360871	PGHXABCAJWQVMX-UHFFFAOYSA-N	402.248	3.534	30	40	HHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1	409371799	IDIQBKIKCOQRPI-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
C=CCSc1nnc2n1-c1nnc(SCC=C)n1-c1sc3c(c1-2)CCC3	2318693	XPLYRPRBCRCKEG-UHFFFAOYSA-N	400.558	3.935	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1cccc(Br)c1	3630908	TWMAGIJXGXMLPB-ZDUSSCGKSA-N	418.316	3.819	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccccc1	6621779	GMQGMELXLNGIBD-BTYIYWSLSA-N	407.466	3.625	30	40	HHEB	
CC(C)S(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CCCC3)cc1	12070143	HRDWJPWUCGXQIP-UHFFFAOYSA-N	402.541	3.862	30	40	HHEB	
C=CCc1cc(C(=O)N2CCC3(CC2)CNC(=O)c2cc(C)ccc2O3)ccc1OC	72393323	KPIVONVRVYVMSX-UHFFFAOYSA-N	420.509	3.529	30	40	HHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(Cl)c(O)c(OC)c2)C1=O	96919998	RWNUUTQXKXGUKI-LFIBNONCSA-N	415.829	3.881	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225039459	NGISGHXIMHCGIT-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
Cc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c(C)n1C	408930320	VJBXKRZONOMPLD-JHHKTYBCSA-N	410.543	3.712	30	40	HHEB	
COc1cc(OC)cc(-c2nnc(S[C@H](C)C(=O)NC3(C#N)CCCCC3)o2)c1	5435472	MYJJUDKIAYSLNL-CYBMUJFWSA-N	416.503	3.577	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1)c1ccc2c(c1)OCCO2	9329839	BGDOVNMZZRPIHA-SFHVURJKSA-N	420.446	3.697	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)C(O)=NC1=S	33337566	OTUIDYRFQNZEGZ-LCYFTJDESA-N	416.842	3.951	30	40	HHEB	
C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(Br)cc3)oc12	73641758	ZHCOPPMHILINTO-UHFFFAOYSA-N	401.172	3.956	30	40	HHEB	
CCOc1cc(/C=N/c2c(C)n[nH]c2C)ccc1OCC(=O)NCc1ccccc1	101550149	VJXLLDFOFWXBBV-AFUMVMLFSA-N	406.486	3.871	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1	102518913	SXGQKFBDHIBAQF-WOOAAIBNSA-N	415.873	3.725	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC	113857925	ZMMPCJINXSPQIH-GDNBJRDFSA-N	412.239	3.814	30	40	HHEB	
COc1ccc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@@H]23)cc1O	254429296	DXRVXXXAVJLRRZ-HPKCBJKVSA-N	404.503	3.681	30	40	HHEB	
CC(=O)O[C@H](C(=O)N/C(=N/c1nc(C)cc(C)n1)Nc1ccccc1)c1ccccc1	2346096	PRXIZIVNNUSXDJ-FQEVSTJZSA-N	417.469	3.614	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)c(O[C@H](C)CC)c(OCC)c1	6224097	GQBSWFRQVRRCEJ-VURRPDKYSA-N	402.358	3.843	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCC[C@@H]2C(=O)OCC)nnc1C1CCCCC1	12985569	AETLIHIFINJBDV-QGZVFWFLSA-N	420.579	3.548	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(OC)cc1OC	24980616	SAJAFVWJOYPAKU-UHFFFAOYSA-N	406.232	3.956	30	40	HHEB	
COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1	32575573	GJYYNDLYZSJVPL-UCQKPKSFSA-N	412.515	3.695	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OC)c1OC	409214511	XWSVSSYTUXXDBW-GPLLRDDGSA-N	419.499	3.810	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1	4802836	XATFPUGWZQIHDC-WHEQGISXSA-N	403.482	3.948	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@H]2c1cccnc1	5345516	ZOLLQWFFNLIADL-KRWDZBQOSA-N	413.437	3.947	30	40	HHEB	
C=CCNC(=O)[C@H](C)Sc1nnc([C@H](C)N2CCCCC2)n1-c1ccc(F)cc1	7207337	GEDVXMDWMDNWJL-HOTGVXAUSA-N	417.554	3.736	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccnc2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@H]21	16037415	KJMPHWXVLNAGOD-YTFSRNRJSA-N	403.445	3.761	30	40	HHEB	
Cc1nn(CC(C)C)c2sc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cc12	23883185	KYAHQEKJMBHZST-UHFFFAOYSA-N	421.570	3.892	30	40	HHEB	
C#CCOc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC	32106180	ALXIXIGIBHKRBV-AWEZNQCLSA-N	423.860	3.768	30	40	HHEB	
Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@@H]21	32505674	MATBDGIZSOCEHJ-TZZKBKQISA-N	420.600	3.875	30	40	HHEB	
C#CCN1CCC(C(=O)N(Cc2ccc(C)s2)c2ccc3c(c2)OCCO3)CC1	72277307	OGCRDAFUDYAATJ-UHFFFAOYSA-N	410.539	3.706	30	40	HHEB	
CCCCCCCCOc1ccc([C@@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1	100167137	CVOIDGAXSJRSAH-GOSISDBHSA-N	409.479	3.748	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OC)c(C)c1	224658383	ZDXSUUOAZWZOHB-UHFFFAOYSA-N	403.500	3.870	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3nc4ccccc4[nH]3)cc2)cc1	408757423	ZUMOBIVWAWVBMH-OEAKJJBVSA-N	420.494	3.763	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)C(=O)NC1=S	408903755	YKYIOXQTKBXCJZ-XDHOZWIPSA-N	419.481	3.641	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	1071162	NGIHSBYFGWEWRI-AZUAARDMSA-N	422.437	3.661	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	2247750	ITCAHBCXDIEETO-LGJNPRDNSA-N	404.449	3.718	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(CC)cc2c1=O	5017276	BEICPHGBKRVEFC-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1ccc(NN=C2CCCC2)c([N+](=O)[O-])c1	6234981	ZWHCKJMHUPVOJU-UHFFFAOYSA-N	404.448	3.746	30	40	HHEB	aggregator
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(OC)cc1	13424103	BQQKMBDDNGHZPN-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635344	SYZHOQUHSWIHRH-MHXCMXBESA-N	421.371	3.785	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639213	YUFPNOOTLZAJLM-FXSDRVPOSA-N	421.371	3.641	30	40	HHEB	
O=C(Nc1ccc([N+](=O)[O-])cc1O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	101902522	WKLNXLANQRQJJG-UHFFFAOYSA-N	400.153	3.707	30	40	HHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1	102705406	DCTHGMQWFZTKNR-LFVOPCPISA-N	408.410	3.991	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	102803545	XUQKIIWNGGBCAT-SELCWUDQSA-N	423.356	3.657	30	40	HHEB	
C=CCOc1ccc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3OC)no2)cc1	219644398	YQLIKVCOJLLTBE-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3ccc(CC#N)cc3)c2)cc1	224040109	MQGLJTHYSXDNPN-UHFFFAOYSA-N	421.478	3.814	30	40	HHEB	
O=[N+]([O-])c1ccc(N2CCCCC2)c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408995991	CJXUMHOKPXGMRD-XDHOZWIPSA-N	414.378	3.848	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)c2ccccc21	409246908	KXGRYDVTJJEOCK-SFQUDFHCSA-N	417.852	3.903	30	40	HHEB	
CC[C@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409342263	AVIANLGMALNPSQ-LBPRGKRZSA-N	401.850	3.824	30	40	HHEB	
CCN(CC)C(=O)CC(C#N)(CC(=O)N(CC)CC)c1nc2ccccc2s1	2655089	NTGARDOMPCKMIL-UHFFFAOYSA-N	400.548	3.575	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2cccs2)nc2sc(C)c(C)c2c1=O	3245935	QSCPLUMZUKETPW-UHFFFAOYSA-N	405.570	3.731	30	40	HHEB	
C#CCOc1ccccc1CN1CCC(c2cc(C(F)(F)F)n3ncnc3n2)CC1	12188580	IGIMYXJXTHCSRH-UHFFFAOYSA-N	415.419	3.535	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1	12348277	IYGSTVCRWOHEQD-FQEVSTJZSA-N	417.465	3.747	30	40	HHEB	
C=CCn1c(SCc2cn3cccnc3n2)nc2sc3c(c2c1=O)CCCC3	12601559	HARGASQQSMGVEA-UHFFFAOYSA-N	409.540	3.858	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C1=O	15012763	BQENCIUJRQLYHS-JYRVWZFOSA-N	414.266	3.605	30	40	HHEB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)n1	15912365	OWQNAVGRYHRFBZ-UHFFFAOYSA-N	402.545	3.655	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19446449	KRZGTLKUGXAMSX-QHCPKHFHSA-N	405.542	3.810	30	40	HHEB	
C[C@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1	57411464	KCCTUNZXRKCGHP-OAHLLOKOSA-N	402.420	3.726	30	40	HHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1	101288197	BTURZNVWDYFANE-MRJHHRETSA-N	416.433	3.861	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	2055213	IHTRZFUDWFIBQH-HXUWFJFHSA-N	409.482	3.806	30	40	HHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccco1	2265304	MHKCQMPQYINNOE-ZMOGYAJESA-N	402.458	3.704	30	40	HHEB	
O=C(C[C@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1cccc(C(F)(F)F)c1	2631079	MAUABEBDTGGTLU-MRXNPFEDSA-N	421.444	3.864	30	40	HHEB	
CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SC)[nH]c(=O)c32)cc1	5926190	XZPHQZQIZVFVRD-KRWDZBQOSA-N	410.543	3.903	30	40	HHEB	
COc1cc([C@@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@H]2C)OCO4)cc(OC)c1O	6004145	YUBASNZYWLTYMW-MPEVJZSWSA-N	414.458	3.610	30	40	HHEB	
C=CCN(CCCOc1cccc(C)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1	8749344	OKYOVZZFNVRKAR-UHFFFAOYSA-N	402.516	3.599	30	40	HHEB	
Cc1ccccc1/C=N/OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8986552	WNCVTVGFTPHKGE-HYARGMPZSA-N	420.918	3.626	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9419576	RURSJFPPBULSRU-ZEYQEJGOSA-N	424.588	3.513	30	40	HHEB	
CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(C#N)cc1	9426820	SLIVIEBYZWEYGX-UHFFFAOYSA-N	419.510	3.634	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	9507516	KLSJBUWMFOIWFD-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)c1	12409123	IVVCTVIXEQIJBU-JEOXALJRSA-N	408.414	3.659	30	40	HHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)cc1	18084649	NJZDKRKOXMUNCE-QFIPXVFZSA-N	420.509	3.700	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	18154775	JLXARJZNFFGUJA-DVCONVQISA-N	415.446	3.535	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OC)cc1	18222934	AQOJRIXMLFYRIZ-NYHFZMIOSA-N	402.454	3.711	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	19313844	JHGDVEJWBIFNBE-SBUREZEXSA-N	417.461	3.950	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccc(CC)cc3)c3ccccc32)CC1	19818432	KPVYPDLNDMFHSV-WNAAXNPUSA-N	419.525	3.949	30	40	HHEB	
N#Cc1c(SCc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)c2c1CCCC2	20266866	IOLUNONKSVVABE-UHFFFAOYSA-N	410.499	3.869	30	40	HHEB	
C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2ccccc21	20719298	LRGXJRPTNVXBND-HSZRJFAPSA-N	400.438	3.691	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1	28290266	ACUPXOLAVISWCU-OAQYLSRUSA-N	424.522	3.796	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)C2CC2)C1	72391175	UEHLEVXZJNLGRV-VWLOTQADSA-N	403.526	3.612	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OC(C)C)c1	226212176	OUVHIBISADZTJG-QZWHLCCYSA-N	408.498	3.648	30	40	HHEB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O	409108881	ZCVCPZQCDNUWFX-HIPSJFSSSA-N	422.462	3.735	30	40	HHEB	
CCn1c(S[C@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1	3442648	MUOYMGQMQDKTMB-CQSZACIVSA-N	407.499	3.965	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)cc1OC	4436007	UKBHODFBVKNRRY-XCLFUZPHSA-N	408.483	3.773	30	40	HHEB	
CC(C)(C)c1ccc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1	5088368	FUCAWVVSNJKXJT-UHFFFAOYSA-N	400.500	3.533	30	40	HHEB	
Cc1ccc([S@](=O)C[C@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1	5394398	GUPQOETVHPJSKU-JWIGPWBQSA-N	400.569	3.710	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2cccc(Cl)c2)cc1	5997173	UHQDJWOTLMCCBX-LJQANCHMSA-N	415.873	3.699	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C)s3)cc21	9171299	GBKILGOJWLIBSY-UHFFFAOYSA-N	406.529	3.795	30	40	HHEB	
CCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1	12418395	CTQIFINXIIWWAU-UHFFFAOYSA-N	402.454	3.574	30	40	HHEB	
C#CCOc1ccc(CN2CCc3c(nc(C(C)C)nc3N3CCCC3)C2)cc1OC	19453623	NZGYJQSZURAJCO-UHFFFAOYSA-N	420.557	3.779	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)cc1	19770141	RWXXNOBIUKOFAW-UZUQRXQVSA-N	419.477	3.935	30	40	HHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2N2CCOCC2)c1O	32114938	BQNAEHWRHCBWAO-YBFXNURJSA-N	406.236	3.650	30	40	HHEB	
COc1cc(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c1O	409037162	XSYYFVKJRFHWHV-YQLNASGTSA-N	413.087	3.877	30	40	HHEB	
CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409133492	MSHKODKNJQHZNH-AWEZNQCLSA-N	412.269	3.856	30	40	HHEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)c1	409343066	DIRIUICXBJFHNE-QGOAFFKASA-N	400.500	3.546	30	40	HHEB	
COC(=O)c1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)cc1	917554	HNQDILQRDCMLFF-UHFFFAOYSA-N	407.451	3.632	30	40	HHEB	
C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	1101361	DJPXVHUFIFMNML-GOTYSUTNSA-N	413.474	3.981	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)Cc3ccccc3)C2=O)cc1	5551887	UQHBOYVICPJFBO-AQTBWJFISA-N	410.520	3.727	30	40	HHEB	
C/C(=N\N=C1\NC(=O)C[C@H](C(=O)Nc2ccc(Cl)cc2)S1)c1cccs1	5910182	IMZVJWKGLWIICI-YVJZOELXSA-N	406.920	3.742	30	40	HHEB	
C=CCc1cc(OC)c(O[C@H](C)[C@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1	13311406	JJVOBQHHQSQIMW-XCLFUZPHSA-N	404.459	3.656	30	40	HHEB	endogenous,in-man
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1	17179796	AOMMKZXXKYMKTP-LJQANCHMSA-N	407.495	3.922	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1	19938514	BGECWHKRFHPFDL-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
COc1ccccc1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O	21658087	BIZGYHNIBMSMFK-UHFFFAOYSA-N	419.462	3.902	30	40	HHEB	
CCOC(=O)CN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	205690083	XCBBRLSMBTVPEW-YBFXNURJSA-N	422.462	3.737	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)c(F)c1	225117292	WWNCDIXXZJZXKF-UHFFFAOYSA-N	407.463	3.701	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@]2(C)CCN(c3c(C)cccc3C)S2(=O)=O)cc1	225947067	DJNKPGHEYLOEDE-JOCHJYFZSA-N	414.527	3.806	30	40	HHEB	
C/N=C1/S/C(=C\c2cccc(OC)c2OCc2cccc(C(=O)O)c2)C(=O)N1C	408853345	NXFKDTFZDXLSLQ-QDGHFPKDSA-N	412.467	3.504	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3c(C)cc(C)cc3C)c2C)C(=O)NC1=S	408961113	AEEFBJFRAVJAGS-XDHOZWIPSA-N	407.539	3.832	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccccc3Br)c2C)C1=O	409134428	SOQIBTJPSLVLPG-LFIBNONCSA-N	400.276	3.935	30	40	HHEB	
CN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Cl)c2)C2=C1CCCC2=O	794897	LIEMVFURVNPBGL-UHFFFAOYSA-N	415.873	3.847	30	40	HHEB	
C=C(C)CSc1nnc2n1-c1sc3c(c1-c1ncnn1-2)C[C@](C)(CC)OC3	5478071	JBXGVFIFPXZRQQ-SFHVURJKSA-N	400.533	3.800	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N3)cc1	6732472	NUVOEUGVDKDVGL-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
CC[C@@H]1CS/C(=N\c2ccc(C)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12	7670587	RLYBCDBHAXFNMC-KJXVGZKYSA-N	406.511	3.897	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O	8282447	SELRSLQCVLBBJX-ZDUSSCGKSA-N	410.455	3.610	30	40	HHEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859787	KQOMJRHZFKCIQF-WJCPARMISA-N	420.487	3.515	30	40	HHEB	
C#CCOc1ccc(CN2CCC(c3cc(C(F)(F)F)n4ncnc4n3)CC2)cc1	19014249	YUAGMWNYBCVIQY-UHFFFAOYSA-N	415.419	3.535	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	72351861	LREPNTMMRSHCHI-HYBUGGRVSA-N	415.537	3.873	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	100921573	VICCVQAWWAWAEG-YTCPRFGJSA-N	414.552	3.527	30	40	HHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(CC)CC)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317195	QCYYXWPYWMOOFZ-CKVSNKFESA-N	422.616	3.849	30	40	HHEB	
COC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	101379709	LLULJQBNXBPTLA-DRGFOCDESA-N	407.495	3.905	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(O)c2)cc1	102860838	PPNVKGDJWISGKM-NHFXJNLRSA-N	405.406	3.616	30	40	HHEB	
N#CC1(c2ccccc2)CCN(C(=O)c2cnc(O[C@@H]3CCOC3)c(Cl)c2)CC1	244909711	ASJQSGMZGBSEKH-GOSISDBHSA-N	411.889	3.600	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)[C@H]2C[C@@H]2C)CCO1	253591523	ODGDPKSKPLDIHZ-REIDKSKDSA-N	424.566	3.513	30	40	HHEB	
O=C1c2cccc3c(Br)ccc(c23)C(=O)N1N=Cc1ccc(O)cc1O	254578762	JBWZSTCYSBXUMP-UHFFFAOYSA-N	411.211	3.644	30	40	HHEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)c(Br)c1	408739476	CFAHLYYJRRLDEG-NPNVKNKFSA-N	416.300	3.524	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	408757553	ZWMKUVFQSLIGAV-KPARWEMLSA-N	417.421	3.550	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	408809124	KBOASZCSGHFPKW-SFQUDFHCSA-N	408.841	3.635	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12	2245590	AQMDIKBZMNRLAV-VULFUBBASA-N	400.486	3.887	30	40	HHEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccncc1	3290868	MVMVJKXAHARZRB-UHFFFAOYSA-N	424.555	3.810	30	40	HHEB	
COc1cccc(OC)c1C(=O)Oc1ccc2c(c1)O/C(=C\c1ccncc1)C2=O	5156951	LVEIEJFYLXHREB-NDENLUEZSA-N	403.390	3.934	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1	8752933	VLSINZIVCYNFRO-FQEVSTJZSA-N	412.540	3.798	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CSc1ccc2ccccc2c1	9335199	KUKDTESEFRRNSM-UHFFFAOYSA-N	421.434	3.894	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1OC	12348291	NXENTKVCYCUSHO-FQEVSTJZSA-N	417.465	3.747	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)NCc1ccccc1	18077907	WRMWRIUSHBCYOF-HNNXBMFYSA-N	407.417	3.631	30	40	HHEB	
C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225040493	HLLLVGVIXPVDRW-UHFFFAOYSA-N	412.851	3.647	30	40	HHEB	
CCOc1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1	408742746	SMFIMXIZEBHUEV-XYHOIZSOSA-N	401.875	3.505	30	40	HHEB	
COc1ccc2c(c1)O[C@@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O	2269662	SLOGGCBRACTSEU-SNVBAGLBSA-N	412.204	3.817	30	40	HHEB	
Cc1nc(SCC(=O)Nc2cc(Cl)ccc2-n2cncn2)c(C#N)c(C)c1C	7058879	QJMJFRXYACPFLU-UHFFFAOYSA-N	412.906	3.843	30	40	HHEB	
CCOc1cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc(Br)c1O	8672953	PMRCEBXULLEFEN-ZVBGSRNCSA-N	419.279	3.721	30	40	HHEB	
C=CCN1C(=O)[C@@H]2[C@@H]3C=C(C)c4cc(C)ccc4N3[C@H](C(=O)c3ccccc3)[C@@H]2C1=O	13683592	YJULUHDKCLEFCY-AFXVXQJMSA-N	412.489	3.639	30	40	HHEB	
CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccccc1	13940879	MNZPMVBHBISKCU-XLNRJJMWSA-N	406.427	3.909	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Sc1ccc(OC)c(OC)c1	30860379	QUECWBGTIFFGIR-CQSZACIVSA-N	400.500	3.739	30	40	HHEB	
Cn1c(N/N=C\c2ccc(Cl)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3	31895919	AHAZGKIPRKFOTJ-NKVSQWTQSA-N	402.907	3.946	30	40	HHEB	
Cc1cc(C)cc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292141	CZXDNMLXENRRBV-UHFFFAOYSA-N	403.442	3.686	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O	39556772	KVBOCKYOTYONEW-DEDYPNTBSA-N	416.437	3.985	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1ccc(C)cc1	72191501	VYJBRKSPOBIDDG-UHFFFAOYSA-N	408.483	3.869	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1F	102504068	CSJDNABANVFQHY-YDJIHCHBSA-N	408.429	3.555	30	40	HHEB	
CCCCCCC[C@@]1(C)NC(=O)N(NC(=O)c2csc(-c3ccco3)n2)C1=O	102931844	ZEZFBRUBTXZLNG-LJQANCHMSA-N	404.492	3.719	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1)S(C)(=O)=O	218390810	KMZGUEIRQMVDLA-LJQANCHMSA-N	414.527	3.671	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H](/C=N\c3cccc(Br)c3)C(=O)NC2=S)cc1	408754583	NXQOZIFITSDHNP-RKQRPNFGSA-N	416.300	3.524	30	40	HHEB	
C=CCOc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408928368	ALRCXDXVVBESJU-KOJZBUGZSA-N	411.321	3.945	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1C1CCCCC1	3315102	YFRVCCVIWAIQIZ-UHFFFAOYSA-N	400.504	3.971	30	40	HHEB	
CNC(=S)N/N=C/c1cc(Cl)c(OCCOc2ccc(C)cc2)c(OC)c1	4207677	SPAYQUWDAKVKIY-WSDLNYQXSA-N	407.923	3.543	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccn1	6243546	LGOQFWSFLDKFRJ-JBCNATCCSA-N	419.481	3.591	30	40	HHEB	
CC(=O)/C(=N\Nc1ccc(Br)cc1)Sc1nnnn1-c1ccccc1	9357318	ZUHNDWRTFJHDFZ-XDJHFCHBSA-N	417.292	3.532	30	40	HHEB	
Cc1ncsc1C(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1	12222940	YDKAXTVACYUOCP-UHFFFAOYSA-N	408.527	3.679	30	40	HHEB	
C=CCN1N=C(SCC(=O)NCc2ccc(C)cc2)N=C(Oc2ccccc2)[C@H]1C	57401898	KQLIEOYGQVLXKJ-GOSISDBHSA-N	422.554	3.983	30	40	HHEB	
COc1cc(C2=NOC(=O)/C2=C\c2ccc(Br)cc2)cc(OC)c1OC	101662148	CPCOYZDCAHEQSX-ZSOIEALJSA-N	418.243	3.819	30	40	HHEB	biogenic,in-vitro
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccs1	102889954	SOOHJTKFMIJYDL-WOOAAIBNSA-N	415.511	3.994	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	169693371	RDLJZNUMTRHEIM-XYQZQXQFSA-N	415.486	3.543	30	40	HHEB	
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc3ccccc3c2)cc1	225067304	QLVUSQJXVQDAPB-UHFFFAOYSA-N	411.479	3.773	30	40	HHEB	
N#Cc1cccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CCc3ccccc32)c1	1333095	PLCYXILVXBMFDV-HSZRJFAPSA-N	410.456	3.884	30	40	HHEB	
Cc1ccc(C)c2nc(SCC(=O)N3CC(=O)Nc4ccccc43)c(C#N)cc12	1354317	BSKQKUAQNZZIEQ-UHFFFAOYSA-N	402.479	3.801	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1430133	LALQTMLARQLMOK-OALUTQOASA-N	420.509	3.897	30	40	HHEB	
COc1cc([C@H]2c3cc4c(cc3O[C@H](NN=C(C)C)[C@H]2C)OCO4)cc(OC)c1O	6004153	YUBASNZYWLTYMW-APKAMQJDSA-N	414.458	3.610	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NCCc1ccccc1	6148511	HSIOWJOXNGDISD-UHFFFAOYSA-N	422.554	3.803	30	40	HHEB	
CCCCNS(=O)(=O)c1ccc2[nH]c(SCc3ccc(C#N)cc3)nc2c1	6605156	ODVSUUUSXWXBJN-UHFFFAOYSA-N	400.529	3.805	30	40	HHEB	
C=CCOc1c(Br)cc(CNn2c(CCC)n[nH]c2=S)cc1OC	7602241	LNAFGJBYYUJNAZ-UHFFFAOYSA-N	413.341	3.973	30	40	HHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	9184911	TVISKPKKYLKPAZ-VQIMIIECSA-N	413.495	3.904	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1	12421322	GLEHFWPAMFOXSU-UHFFFAOYSA-N	408.483	3.608	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1cc(C)c(Br)c(C)c1	13683705	IKHPAYPLFCDMFN-UHFFFAOYSA-N	417.303	3.999	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc(O)c(OC)c2)cc1	16741325	FKUJOYILTXFXAH-OAQYLSRUSA-N	421.449	3.730	30	40	HHEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1	27947511	YRQUWNLWHHITFH-UHFFFAOYSA-N	409.891	3.512	30	40	HHEB	
COc1ccc(S(=O)(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1	35291501	IRVLDDAZGCBHSY-UHFFFAOYSA-N	424.526	3.512	30	40	HHEB	
COc1cc(OC)cc(C(=O)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1	35311749	WYGRUESPUJZTAP-UHFFFAOYSA-N	418.497	3.973	30	40	HHEB	
Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1	102766201	JIYBIUMRFZYGLJ-XPWALMASSA-N	409.445	3.918	30	40	HHEB	
N#CC1(C(=O)N2CC[C@]3(CCc4nc(-c5ccccc5)cc(=O)n4CC3)C2)CCCC1	1614933928	IRQHMQHMSMLGAV-DEOSSOPVSA-N	416.525	3.549	30	40	HHEB	
CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)[C@H]1c1cccc([N+](=O)[O-])c1	1440749	XVHLETKJUXVTSH-NRFANRHFSA-N	419.437	3.912	30	40	HHEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)OC2CCC(OS(=O)(=O)c3ccc(C)cc3)CC2)cc1	1667903	WUBMJKORECEIGD-UHFFFAOYSA-N	424.540	3.725	30	40	HHEB	
CCOc1cc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)ccc1O	5625441	PZLDBLZJGFTFPH-CIAFOILYSA-N	406.471	3.610	30	40	HHEB	
N#Cc1ccsc1NC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	7796915	BGWLXAWQEMFDIJ-UHFFFAOYSA-N	409.492	3.623	30	40	HHEB	
C=CCn1c(SCCCn2c(=O)[nH]c3ccccc32)nnc1-c1ccccc1OC	7987455	SWPDKNACASGOTM-UHFFFAOYSA-N	421.526	3.965	30	40	HHEB	
CSc1[nH]c(=O)c(C(=O)N(CCc2ccccc2)Cc2ccccc2)cc1C#N	12945112	VOUBKROCWJCOCJ-UHFFFAOYSA-N	403.507	3.854	30	40	HHEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1cc(C)ccc1C	225931948	TYSTWABZHSEYJV-UHFFFAOYSA-N	411.527	3.508	30	40	HHEB	
FC(F)(F)C(F)(F)C(F)(F)N/N=C/c1cc2c(cc1Br)OCO2	409029803	BNVQJIKQVUJUPO-BIMFAAKUSA-N	411.071	3.892	30	40	HHEB	
COC(=O)c1ccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c3ccccc32)o1	409391105	HDLMHLYIGOJUPT-AUEPDCJTSA-N	419.397	3.818	30	40	HHEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(F)cc3)S2)cc1	710447	WKBYBGLRPPMGEJ-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N/OCc1ccc(C(F)(F)F)cc1	5668846	ZCXFSGQWTAFNFC-VCHPKRTFSA-N	416.399	3.923	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1	12487722	BWYSYMNGUOVXTR-NRFANRHFSA-N	416.433	3.882	30	40	HHEB	
O=S(=O)(N/N=C(\c1ccccc1)c1ccccn1)c1ccc(Br)cc1	17090502	DCOGJBCSILHFRA-DYTRJAOYSA-N	416.300	3.575	30	40	HHEB	
CCCCCCCn1c(N/N=C(C)/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	97944177	CAJMPVHGANOFCW-KOASKHKRSA-N	422.533	3.895	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)c1	102510231	GLPBRPVRSJVJMP-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	257344539	ZXSLJQJAVMZPGG-RDPSFJRHSA-N	415.537	3.873	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-]	408702902	VAKSKFCGCDOONY-HXUWFJFHSA-N	424.453	3.988	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1	1073483655	CAJYPMVZVWBNBZ-LQBOVUBWSA-N	410.539	3.986	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccc2c(c1)OCO2	4736413	BBVPTZVMZLFJEA-UHFFFAOYSA-N	408.483	3.899	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)cc(OCC)c1OC	4783816	JVKSZUVXOUXSTN-QGOAFFKASA-N	412.486	3.617	30	40	HHEB	
C=CCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12	5100829	KMXQBAIDWHSEEL-BRJLIKDPSA-N	404.861	3.618	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	5576772	MWBGPLMBQRDKKG-LFVOPCPISA-N	416.880	3.853	30	40	HHEB	
NS(=O)(=O)c1ccc(N/N=C/c2c3ccccc3cc3ccccc23)c([N+](=O)[O-])c1	9096715	NNPPVIWLCDMOLI-YDZHTSKRSA-N	420.450	3.995	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccs2)CC1	12418666	BMAJCXKZVBQCPF-VMPITWQZSA-N	408.458	3.880	30	40	HHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1O	20738722	DEBBXMOXKCVJNZ-VOJFVSQTSA-N	410.455	3.825	30	40	HHEB	
N#Cc1cccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2ccc(Cl)cc2Cl)c1	26456449	KHTLQMGAKOLIGS-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@H]2CCCO2)C1	72390540	VPMNAKCDEPEXMU-HYBUGGRVSA-N	424.566	3.658	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@@H](c1ccccc1)C2	100129443	AHYNYFLNIHYHCC-GOEBONIOSA-N	424.884	3.824	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	100201721	CTGCQGJXOKAURK-DQVGOMMTSA-N	417.421	3.550	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1	101315720	SMBZXELZRDVSAT-SIJSFFJVSA-N	408.454	3.632	30	40	HHEB	
CCCCCCC[C@@]1(C)NC(=O)N(CC(=O)Nc2cc(Cl)ccc2OC)C1=O	101662586	ZECJCMDAOHWMFP-HXUWFJFHSA-N	409.914	3.958	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(C)on2)nc2scc(C3CC3)c2c1=O	3447235	UJHWBADPVQQIQN-UHFFFAOYSA-N	402.501	3.549	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccnc4)o3)c2C#N)C1	4130307	WYOXCWNHUAIXAO-NSHDSACASA-N	411.512	3.920	30	40	HHEB	
COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(Cc2ccc(OC)cc2)C1=O	4699817	DZHGZXDRSIWCNA-SLHJDRLVSA-N	400.431	3.654	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827566	DDZRRCSDDCREHW-GOSISDBHSA-N	424.409	3.685	30	40	HHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	9470999	HBPDTLBBQROETM-LJQANCHMSA-N	424.409	3.772	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015500	ZTKBRASWHCQYRD-XMMPIXPASA-N	417.553	3.954	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2OCO4)CN(C)CC3)cc1	20112597	ZSJPTVIMBNUJAN-JXMROGBWSA-N	407.466	3.873	30	40	HHEB	biogenic
CC(=O)Nc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(NC(C)=O)cc3)C2=O)cc1	25229412	KCOSHHSXJRGQTJ-AYRZQKSOSA-N	403.482	3.585	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639265	XREOIAYARHWCGU-QEFAFFRZSA-N	421.371	3.641	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	103527053	ZDVZNGMFKKFHRR-SADKCHQCSA-N	416.433	3.725	30	40	HHEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)c1	223899164	AKFVWUQFUWUVPY-UHFFFAOYSA-N	409.891	3.512	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCCN(Cc3ccccc3)S2(=O)=O)cc1	225952376	LZAIKLPFVRWUAV-QFIPXVFZSA-N	414.527	3.574	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1O	409412411	WIKGKWGWVOWGAJ-UHFFFAOYSA-N	423.498	3.526	30	40	HHEB	
Cc1ccc(-c2csc3ncn(/N=C/c4ccccc4OCC(=O)O)c(=O)c23)cc1	3421948	IRRQYEDWJQPBNU-YSURURNPSA-N	419.462	3.779	30	40	HHEB	
O=C(O)COc1ccc(/C=N/n2cnc3scc(-c4cccs4)c3c2=O)cc1	3433014	KIEVEJHVFFIYTP-ODCIPOBUSA-N	411.464	3.532	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)Cc2coc3cc(O)ccc23)c1	4918073	WWFUPFKOFWFJHX-UHFFFAOYSA-N	406.438	3.788	30	40	HHEB	
CCOc1cc(C=O)cc(I)c1OCc1ccccc1C#N	5652000	COQDTZJIRATIKJ-UHFFFAOYSA-N	407.207	3.953	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	6238808	DNBIRDLPWFBAIM-LJQANCHMSA-N	415.873	3.963	30	40	HHEB	
N#Cc1ccc(OCC(=O)NCCSCc2ccc(Br)s2)cc1	7649182	HEGSQSPIGRSWIE-UHFFFAOYSA-N	411.346	3.811	30	40	HHEB	
COc1ccc(-c2nnc(SCC(=O)Nc3c(C#N)oc4ccccc34)n2C)cc1	8735053	LMVSZYBTDRBNPO-UHFFFAOYSA-N	419.466	3.839	30	40	HHEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cn(CC(=O)O)c3ccccc23)C1=O	9265184	NPBUXQJZFKMFAC-DJKKODMXSA-N	417.446	3.834	30	40	HHEB	
C#CCNC(=O)[C@@H]1Cc2cn(Cc3c(C)noc3C)c3cccc(c23)[C@H](CC(C)C)N1	49171817	PKQMUQHZRFXTOD-VXKWHMMOSA-N	418.541	3.645	30	40	HHEB	biogenic,in-vitro
C=CCN(C)C(=O)[C@@H]1Cc2cn(Cc3nccn3C)c3cccc(c23)[C@H](CC(C)C)N1	49171994	OUYIPTBGZYEPDD-SFTDATJTSA-N	419.573	3.669	30	40	HHEB	biogenic,in-vitro
COc1cnc(NS(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nc1	100685298	CKORDAYNODHWCE-KEBDBYFISA-N	402.863	3.690	30	40	HHEB	
CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)NCc1ccoc1C	101433560	QEHFRRCIAWTIMH-HXUWFJFHSA-N	421.582	3.875	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)no1	102692050	JGRVUHXABSTZSO-SELCWUDQSA-N	405.366	3.518	30	40	HHEB	
C=CCn1c(-c2ccco2)cs/c1=N\c1cc(S(=O)(=O)N(C)C)ccc1C	103440405	DWDASVGHBYBDOC-VXPUYCOJSA-N	403.529	3.787	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	103992924	UAORQAOVLGAMOZ-YDJIHCHBSA-N	416.389	3.927	30	40	HHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(Cl)cc1	222995399	OARBAYLUKUQGAR-INIZCTEOSA-N	400.906	3.611	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1430135	LALQTMLARQLMOK-MOPGFXCFSA-N	420.509	3.897	30	40	HHEB	
COc1ccc(N2CCN(c3oc(COc4ccccc4F)nc3C#N)CC2)cc1	3646575	BJVSCTPZVOWTRL-UHFFFAOYSA-N	408.433	3.600	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1	4987470	OTNHQLWJIQUJCV-WMZOPIPTSA-N	407.466	3.717	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)c1	5408617	GNSGKETXGPYHKX-HXUWFJFHSA-N	404.422	3.852	30	40	HHEB	
N#Cc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)c3ccco3)cc2)c(F)c1	6269306	QNCDBXWRKKBZAT-UHFFFAOYSA-N	408.414	3.669	30	40	HHEB	
C=CCNC(=O)[C@H](C)Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1	7189969	WZCFIPQHQSIXAS-VIFPVBQESA-N	404.439	3.963	30	40	HHEB	
O=C1/C(=C/c2ccco2)Oc2c1ccc1c2CN(Cc2ccc3c(c2)OCO3)CO1	9054134	FECRWNUBDLEYFK-NKVSQWTQSA-N	403.390	3.977	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)COc2ccc3oc4c(c3c2)CCCC4)n1	9245519	FKVDIUBKKDYXPW-QGZVFWFLSA-N	424.478	3.875	30	40	HHEB	
C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccc(F)cc1	22110860	QOQUVACCLBOIPM-UHFFFAOYSA-N	418.270	3.952	30	40	HHEB	
C=CCNC(=O)CN1CCC(Cn2c(COc3ccccc3)nc3ccccc32)CC1	36708923	PAOSWXPTBLRQLC-UHFFFAOYSA-N	418.541	3.630	30	40	HHEB	
COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc3c(c1)OCC(=O)N3)=C2	49543472	ATWLFQWAUVXIEG-UHFFFAOYSA-N	422.481	3.525	30	40	HHEB	biogenic
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102607790	CQRBUDGCVDTGNX-WOOAAIBNSA-N	422.368	3.949	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@@H]1c1ccncc1	104009383	MPGILHYQGFZYOS-MRJHHRETSA-N	424.497	3.635	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224787510	JRFZMEQNHQXSRP-UHFFFAOYSA-N	424.862	3.725	30	40	HHEB	
Cc1cccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408741440	LZEMRXGKEPNQFH-IXJMWADBSA-N	416.300	3.524	30	40	HHEB	
COCCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	409133997	VFQIACDRRGXDAN-UDWIEESQSA-N	424.478	3.829	30	40	HHEB	
Cc1nc(-c2ncccn2)sc1C(=O)N[C@H](C#N)c1cccc(C(F)(F)F)c1	505922433	HHTCRIDRDFBJDQ-CYBMUJFWSA-N	403.389	3.922	30	40	HHEB	
N#Cc1cnc2c(F)c(F)c(F)cc2c1N1CCn2c(Cc3ccccc3)nnc2C1	561214171	OZHABFUJWSEHAV-UHFFFAOYSA-N	420.398	3.726	30	40	HHEB	
CCCCc1ncc(CN2CCCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1	585295085	ZMFQGUSAPPXKMM-OAQYLSRUSA-N	416.533	4.280	30	40	HHEB	
COc1ccc(-c2c(C)nn(-c3ccccc3)c2/N=C/N2CCOCC2)cc1OC	1062576	YZPYEFUFFACQCH-LFVJCYFKSA-N	406.486	3.857	30	40	HHEB	
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCC1	2441756	KXJSUQINPIJMBV-ZROIWOOFSA-N	400.485	3.531	30	40	HHEB	
CCOC(=O)/C(=N/Nc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	3123888	ZXKHBXPQXJFMSB-HKWRFOASSA-N	401.271	3.756	30	40	HHEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1	6693060	WMCLUKZUUPOWFW-NRFANRHFSA-N	423.509	3.571	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccccc1	6785116	JOEBFWONYZPGJQ-SELCWUDQSA-N	413.543	3.523	30	40	HHEB	
C[C@@H](NC(=O)CSc1nc2ccccc2n1CCC#N)c1ccc2c(c1)OCCO2	8825451	WCJXNXROTIKYDL-OAHLLOKOSA-N	422.510	3.691	30	40	HHEB	
N#CCOc1ccccc1C1=NO[C@@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)c1ccccc1	15971995	PQYTZKZEVIYKPE-SQJMNOBHSA-N	423.428	3.670	30	40	HHEB	
CS(=O)(=O)Nc1cccc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)c1	32288308	SUBPKWIYAORBMI-UHFFFAOYSA-N	421.478	3.761	30	40	HHEB	
CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)ccc12	32923286	UWHKEEVGXZTADZ-MRXNPFEDSA-N	415.405	3.871	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCCCC1(C2OCCO2)CCCCCC1	83967436	QGDYPQKCGCHSRR-GOSISDBHSA-N	400.519	3.935	30	40	HHEB	
Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]2ON1c1ccccc1	102766198	JIYBIUMRFZYGLJ-RJGXRXQPSA-N	409.445	3.918	30	40	HHEB	
C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC3CC3)c2)CCOCC1	257314984	UZKJTSZRZAYRTJ-UHFFFAOYSA-N	418.537	3.887	30	40	HHEB	
N#Cc1ccccc1Cn1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)c2ccccc21	409139882	PDDYLENJHNMKOY-DJKKODMXSA-N	417.446	3.682	30	40	HHEB	
Cc1nc(C#N)c(N2CCC(C(=O)Nc3ccc(OC(F)F)c(Cl)c3)CC2)o1	530521688	IEUHPAZARDVELA-UHFFFAOYSA-N	410.808	3.965	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)cc1	1462346	OOZNIJAHMWMJAP-HXUWFJFHSA-N	405.450	3.730	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2cccc(C)c2)c1	2622810	NGPPSZWLJSGVKO-UHFFFAOYSA-N	406.515	3.627	30	40	HHEB	
COc1ccc(CCNC(=O)CSc2nc3ccc(C)cc3cc2C#N)cc1OC	4848883	HYBLIZZNRRLVSL-UHFFFAOYSA-N	421.522	3.883	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccccc3F)cc21	9171069	NDVXIBRUOJWBOM-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
Cc1c(C#N)c(NC(=O)COC(=O)COc2ccccc2F)n(-c2ccccc2)c1C	10432782	MVMUYGXSXUHUMV-UHFFFAOYSA-N	421.428	3.666	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1	20065837	RVFVSUJONUYXQZ-OAQYLSRUSA-N	408.498	3.615	30	40	HHEB	
N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl	26602994	OWURTXMACKYUCK-OAHLLOKOSA-N	423.325	3.968	30	40	HHEB	
COc1ccc(CCc2n[nH]c(/N=C(\O)Cn3ccc4ccccc43)n2)cc1OC	95476757	KAPWIVNPVQDOHF-UHFFFAOYSA-N	405.458	3.850	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	100196387	SWCSLSXPMMYSPH-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cccs1	102716081	MTQMDWUGMWQVTM-GHNGSUTGSA-N	401.484	3.523	30	40	HHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O	409037264	SZQNCSLQCVDOON-UHFFFAOYSA-N	412.442	3.742	30	40	HHEB	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)NC1=S	409246507	CCPAJWJWBNYWMX-LDADJPATSA-N	413.458	3.958	30	40	HHEB	
CCCCCCCC(=O)N[C](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2	1560408688	SEYVEOZHCNSXMN-HSZRJFAPSA-N	403.543	3.596	30	40	HHEB	
C[C@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1cccc(C#N)c1	3451815	JVAPMWKVUSUJCZ-LBPRGKRZSA-N	424.551	3.995	30	40	HHEB	
N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(C2CCCCC2)c1=O	5863466	WTAVOSVJMMSCTR-UHFFFAOYSA-N	401.260	3.924	30	40	HHEB	
C[C@H](/N=C(\O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)/C(O)=N/C[C@H]1CCCO1	6658735	FGSPDRWIEOFUAA-UHLLFVAZSA-N	417.531	3.516	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	8306853	GTEDFCAJNSRIDG-NHVWLZMGSA-N	418.449	3.654	30	40	HHEB	
COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1cc(C)ccc1C	8369946	QZEKNNJBWGMBDO-UKWGHVSLSA-N	407.264	3.900	30	40	HHEB	
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)C[C@@H](c2ccccc2)C1)[C@@H]3c1ccccc1	9430323	QYVJWBHZUYOTJE-PXNSSMCTSA-N	423.476	3.684	30	40	HHEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(Br)c1	18107581	ATTUBAKPVRTJAS-CQSZACIVSA-N	404.289	3.697	30	40	HHEB	
Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2C[C@@H]2CCCO2)CCCC3)n1	33144198	DZHDAEFECLLWBQ-AWEZNQCLSA-N	416.572	3.913	30	40	HHEB	
Cc1nn(C(C)C)c(C)c1CN1CCC[C@H]1c1cnc(Nc2ccc(C#N)nc2)cn1	585293804	MHHIDISPFAARCM-QFIPXVFZSA-N	416.533	4.218	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1	2646355	GKHQLHWCYOGLLZ-INIZCTEOSA-N	421.881	3.604	30	40	HHEB	
N#CCCN(C(=O)CSc1ncnc2sccc12)c1ccc2c(c1)OCCO2	3558880	MSDUTTMJUJGURS-UHFFFAOYSA-N	412.496	3.501	30	40	HHEB	
CCCCN1C(=O)C[C@@H](C(=O)NCC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4615590	ZXPIANRZVMWLMH-ZCBJIMFGSA-N	418.346	3.957	30	40	HHEB	
Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@H]2c1ccc(F)cc1	10339112	ACYMLAJZAINPJT-RDTXWAMCSA-N	401.445	3.738	30	40	HHEB	
Cc1cccc2c(=O)n(CCC(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc12	12527867	SQXLSOLJYXNERR-UHFFFAOYSA-N	408.461	3.529	30	40	HHEB	
C[C@@H](CCc1ccccc1)NC(=O)[C@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	21192258	RESNZHPUOZTIAD-PQMLIQTNSA-N	402.560	3.544	30	40	HHEB	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1	22257184	XKPGEQNEAAERRV-UHFFFAOYSA-N	408.414	3.547	30	40	HHEB	
CCOc1ccc(CCNC(=O)CCc2c(C)nn(CCC#N)c2C)cc1OCC	22956508	QLCZXFUPTMPURW-UHFFFAOYSA-N	412.534	3.503	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc2cnccc12	408742283	QNDQWOVCTPERQF-BRUSPLQXSA-N	408.870	3.655	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OC)cc2)C1=O	409058529	YDTGSJPYZMFQFO-AQTBWJFISA-N	423.490	3.865	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2cc(C)cc(C)c2)cc1	1004129	DOLPQAKAXHWJJV-UHFFFAOYSA-N	414.527	3.684	30	40	HHEB	
C=CCOC(=O)COc1ccc2oc(=O)c(-c3cc(OC)ccc3OC)c(C)c2c1	4085313	OHBVJQURLJZIST-UHFFFAOYSA-N	410.422	3.894	30	40	HHEB	biogenic
CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1	4681273	WFHIJAOHQQGBIP-SLNYWTKHSA-N	401.463	3.815	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccs1	4728099	QOWQRCIKNWOAEA-FTLABTOESA-N	401.509	3.603	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	6455755	GELMCNLCBXNGOX-LPHOPBHVSA-N	414.575	3.851	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19593180	CBZSKTSFMHJQNB-NRFANRHFSA-N	424.516	3.545	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1cccc(F)c1	409363834	JFPWPORCYGXADL-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@H]2CCS(=O)(=O)C2)cc1	4008484	ZXKYBZYNHXPEGZ-UDIPQKBFSA-N	423.538	3.934	30	40	HHEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1	4357479	NIHXFDBINNVFSP-KGENOOAVSA-N	404.434	3.570	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	6149729	CTFOSDYBIGIEHS-IBGZPJMESA-N	410.426	3.982	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1	9433871	ZAMBNLBNAHKCCC-LJQANCHMSA-N	420.377	3.672	30	40	HHEB	
C=CCN(CC(=O)Nc1cccc(F)c1)S(=O)(=O)c1ccc(Cl)c(Cl)c1	9508560	SXITXZOOHXFUEW-UHFFFAOYSA-N	417.289	3.948	30	40	HHEB	
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1	12769041	MOSGDVAEBKKCDD-IBGZPJMESA-N	420.406	3.767	30	40	HHEB	
CN(CCC(=O)Nc1ccccc1C#N)CC(=O)Nc1c(Cl)cccc1Cl	12785241	JWWQCWNPRHKKCY-UHFFFAOYSA-N	405.285	3.764	30	40	HHEB	
COc1ccc(Br)cc1/C=C1\Oc2c(ccc(O)c2CN(C)C)C1=O	13541106	LHXHHDARRKSBQS-MFOYZWKCSA-N	404.260	3.841	30	40	HHEB	
COc1ccc(-c2nc3n(c(=O)c2C#N)CN(c2ccc(C(C)=O)cc2)CS3)cc1	13722537	KUANPHKQSABBJK-UHFFFAOYSA-N	418.478	3.520	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015396	YJWSUICXUBCRLW-RPWUZVMVSA-N	418.537	3.548	30	40	HHEB	
COc1cc(CN(C)S(=O)(=O)c2cccc(C#N)c2)ccc1OCc1ccccc1	21181786	YEAQWEFHKWRGHR-UHFFFAOYSA-N	422.506	3.967	30	40	HHEB	
Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/N1C(=O)NC2(CCC(C)CC2)C1=O	33045826	VQNPDBRZJVRXIL-FSJBWODESA-N	413.909	3.728	30	40	HHEB	
COc1ccc(Br)cc1/C=C/C(=O)c1sc(N2CCOCC2)nc1C	33414734	SRGHYDVVXGXYFC-HWKANZROSA-N	423.332	3.955	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N3)cc1OC	96279692	UYOQSAHAAFUZFL-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)c1	102806106	PPCVAZGTFSPKEQ-NHFXJNLRSA-N	404.397	3.856	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCOC)cc1	102866361	LJIMUWFYGPQLEN-MRJHHRETSA-N	407.466	3.628	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc1	218509211	HMKJHKKGAQGQPM-UHFFFAOYSA-N	400.500	3.597	30	40	HHEB	
COc1ccc(C)cc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(C)cc2)o1	408774755	XVOYLSPNDFYSQT-ZMOGYAJESA-N	405.454	3.911	30	40	HHEB	
COCCN1C2=C(C(=O)CCC2)C(c2ccc(OC)c(OC)c2)C2=C1CCCC2=O	408894314	FLYDXYFBIFWNAU-UHFFFAOYSA-N	411.498	3.764	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1	4570299	QGUZFPSEUSHKOJ-UHFFFAOYSA-N	415.540	3.852	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1	8969754	AFBCHFOZLYMPJU-ZDUSSCGKSA-N	417.443	3.775	30	40	HHEB	
C=CCN1CCN(Cc2ccncc2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015368	RABBPMQJZLUHRP-VWLOTQADSA-N	412.537	3.833	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2C[C@H]2C)C1	19463075	NUBMJSGJKIHWGQ-BLFHIAQRSA-N	417.553	3.858	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccco1	21630132	PUYQYIPZHMNIEP-UHFFFAOYSA-N	405.395	3.550	30	40	HHEB	
N#Cc1ccccc1-c1ccccc1C(=O)NCc1ccccc1CN1CCOCC1	23907686	YLJYEMPRONCQJO-UHFFFAOYSA-N	411.505	3.987	30	40	HHEB	
C#CCN(C(=S)Oc1ccc2nc(C)c(C)nc2c1)c1ccc(C(=O)OC)cc1	408735791	WWIZJIWCJHFWIV-UHFFFAOYSA-N	405.479	3.837	30	40	HHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccccc3OCC(=O)OC)S2)cc1	408952170	KUDAIFGCUDCHAZ-LDADJPATSA-N	412.467	3.529	30	40	HHEB	
N#Cc1c(N[C@@]2(C(F)(F)F)N=C(c3ccccc3)NC2=O)sc2c1CCCC2	2504163	YSDLCEIQVOVXLW-SFHVURJKSA-N	404.417	3.746	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	5749358	YXCVWAPAWJPSSC-CNHKJKLMSA-N	407.611	3.786	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)CSc2nc3ccccc3s2)n1	6606121	LGBCFZJFLQTTGB-NSHDSACASA-N	403.510	3.573	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N1CCC[C@H](C(=O)Nc2ccccc2)C1	12971614	AWYAIEDEOJCLLU-KRWDZBQOSA-N	402.454	3.741	30	40	HHEB	
Cc1ccc(NC2=NC(N)=N/C(=C/C(=O)CSc3ccc(Cl)cc3)N2)c(C)c1	18194941	OTCKRXMQRPXWLR-ZDLGFXPLSA-N	413.934	3.845	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c[nH]c4ccccc24)C3=O)CC1	19369654	UASXPDPJFZVXLJ-XKZIYDEJSA-N	403.482	3.627	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C)o1	19973958	TXYAINIHTLZWTG-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1ccc(C(C)(C)C)cc1	20219591	ROOSCWBNFNFLNQ-OAQYLSRUSA-N	421.541	3.909	30	40	HHEB	
C=CCc1cc(CN2CCN(Cc3ccc(OC)c(F)c3)CC2)c(O)c(OC)c1	22776653	INKOWKRUGBIHQE-UHFFFAOYSA-N	400.494	3.595	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1)[C@@H]1CCc2ccccc21	89444387	QFPKMGXWHRYVBT-HXUWFJFHSA-N	418.522	3.922	30	40	HHEB	
COc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1	97466948	WNSLSAAEFAWGMS-NOQVSKCTSA-N	414.483	3.955	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N\Nc1ccc(C)c(Br)c1	100586144	KLJRSSUSEUBRQG-SILNSSARSA-N	416.235	3.856	30	40	HHEB	
Cc1cccc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc3c(c2)OCO3)n1	102718832	HDBULFIFFWXRRK-LFVOPCPISA-N	420.446	3.807	30	40	HHEB	
CSCc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCN3C)cc2)cc1	102787752	YMEMHWICAFZBNV-ZBJSNUHESA-N	417.556	3.615	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2OC)c1	102805679	MLDCGRVCFPROTA-MRJHHRETSA-N	416.433	3.725	30	40	HHEB	
CCN(CC)C(=O)CN1C(=O)/C(=N\Nc2cccc3ccccc23)c2ccccc21	408718671	SJTPVOITBGALML-RWEWTDSWSA-N	400.482	3.871	30	40	HHEB	
O=C(COc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1)Nc1ccc(F)cc1	409097733	JFRMZDQOGUUELI-FSJBWODESA-N	409.377	3.592	30	40	HHEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	2304735	PGVAYZOITNHWPL-KURKYZTESA-N	409.534	3.547	30	40	HHEB	
Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@H](c3ccccc3)C1)[C@@H]2c1ccc(F)cc1	10339109	ACYMLAJZAINPJT-KDOFPFPSSA-N	401.445	3.738	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)cc1[N+](=O)[O-]	16676202	CELONTQVWDTBAW-PJVVRLBUSA-N	405.410	3.694	30	40	HHEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1O	20195806	MMXXDNIANCJIMH-SRZZPIQSSA-N	409.280	3.694	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)c1	102718412	XMIBPMHSCLFJSC-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccccc1F	409347284	NUSUTUGISWAHDT-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
N#Cc1cccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1	3221748	XSSPMGDJUKDRMH-UHFFFAOYSA-N	412.474	3.988	30	40	HHEB	
CC(C)CC(=O)N[C@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	5156303	IHXVLMIOLKKUPZ-IBGZPJMESA-N	402.457	3.591	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CC2)nc2ccccc21	5619158	VPLFYODJMBTVKR-UHFFFAOYSA-N	406.511	3.845	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1[N+](=O)[O-]	5785752	AXPZSZNXWBXRKM-WXVFVKJXSA-N	410.455	3.741	30	40	HHEB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1cc(Cl)ccc1C#N	6942938	CKTQZMZUALSNTO-UHFFFAOYSA-N	408.845	3.810	30	40	HHEB	
C/C(=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1)c1ccc([N+](=O)[O-])cc1	12362216	CPNCAWRSKRBZGU-XYGWBWBKSA-N	424.509	3.597	30	40	HHEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(Cl)cc2)S1	13424335	PAGNRZAGXMNIJP-DVCONVQISA-N	401.919	3.650	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(F)cc2)cc1	17720058	RRVLTZAFAAMDRA-ICSRJNTNSA-N	411.429	3.592	30	40	HHEB	
Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N[C@]3(C#N)CCSC3)cc12	71957008	SNMVPYNRDIWXGR-IBGZPJMESA-N	400.504	3.723	30	40	HHEB	
O=C(NCc1ccco1)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F	104817235	OCZDFYXDKBOOBF-ZETCQYMHSA-N	409.151	3.931	30	40	HHEB	
CCNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1	2728855	MMCSBRUNNQTYDZ-BJUXRVGASA-N	403.454	3.623	30	40	HHEB	
Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)nnc2n1	3345764	LCBJHIHRDLUFSD-JTQLQIEISA-N	412.544	3.530	30	40	HHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)c1	4093037	WIZNLMPSCDSPHH-NRFANRHFSA-N	416.481	3.564	30	40	HHEB	
CCOc1ccc(C2=C(C(=O)CC)Sc3nnc(CC)n3N2C(=O)CC)cc1	4518302	VWWSWPWYZFZRMM-UHFFFAOYSA-N	400.504	3.567	30	40	HHEB	
COCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N\c1ccccc1	4696367	HLSPNIHCYOTDRH-WJACMBERSA-N	414.483	3.660	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CSc1ccc2c(c1)CCC2	5268413	XNGKBQYRANUSFP-UHFFFAOYSA-N	416.524	3.703	30	40	HHEB	
C=C(C)CSc1nnc2n1-c1sc3c(c1-c1nc(C)nn1-2)CC(C)(C)OC3	5477900	RNQYGHSKASDTDR-UHFFFAOYSA-N	400.533	3.718	30	40	HHEB	
Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(F)cc2)NC2Cc3ccccc3C2)n1	9482598	TXRQBIWFMRECMO-UHFFFAOYSA-N	403.461	3.598	30	40	HHEB	
CC[C@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	14730256	VKTMGCYSOVKHRQ-ZDUSSCGKSA-N	410.497	3.887	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	16946511	DBVCPCBMVMVJRA-JOCHJYFZSA-N	420.509	3.700	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(O)n[nH]c1N2	18196475	BOYVOTHHSWVYHS-GTNSWQLSSA-N	407.451	3.864	30	40	HHEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2)C1	19014216	RAAAYGDEBXODIY-HHHXNRCGSA-N	409.533	3.933	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(Cl)cc2)c2ccccc21	20744852	BMRWODDENSQJRC-QFIPXVFZSA-N	402.841	3.783	30	40	HHEB	
C[C@H]1CCN(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c2ccccc2S1	22781777	BETPKBGUTBAKML-IBGZPJMESA-N	420.582	3.593	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)s1	33673846	RPSITZNPYDKXTA-XNPNBVRTSA-N	417.527	3.623	30	40	HHEB	
CCCNS(=O)(=O)c1ccc(/C=C/C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)cc1	84756621	KHYJLKWFZMACEN-PYUISTEWSA-N	417.556	3.844	30	40	HHEB	
COc1ccc(Cl)cc1NC(=O)[C@@H]1CC(=O)NC2=C1C(=O)C[C@H](c1ccccc1)C2	100129431	AHYNYFLNIHYHCC-GDBMZVCRSA-N	424.884	3.824	30	40	HHEB	
Clc1ccc(/C=N/Nc2nc3nonc3nc2Nc2cccc(Cl)c2)cc1	408735427	PUCOGKKAVLREPT-AWQFTUOYSA-N	400.229	4.509	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C1=O	408916322	BUYUTYHSKWPZDL-DEDYPNTBSA-N	415.474	3.950	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1O[C@H](C)C(=O)O	409248598	HHCZIODIZRDADY-GPLLRDDGSA-N	412.467	3.747	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(C)c1	409407329	TULZUZJATCCTIV-DHNNRRLOSA-N	416.477	3.724	30	40	HHEB	
N#Cc1cc(F)cc(C2(C(=O)Nc3cccc(I)c3)CC2)c1	504536002	KEHGALUWRJUEQF-UHFFFAOYSA-N	406.198	3.972	30	40	HHEB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1	2664602	MSSHONJUALRGEU-UHFFFAOYSA-N	420.444	3.732	30	40	HHEB	
COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)s2)c1	6784856	AUPFRMXHNLYWAE-KPZWWZAWSA-N	405.549	3.825	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(F)cc1	9662519	YUNXJSGNFCLSRV-JOCHJYFZSA-N	424.501	3.671	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3ccncc3)n2C2CC2)sc2c1CCC2	14160148	RSPDFGWXCAILRI-UHFFFAOYSA-N	422.539	3.828	30	40	HHEB	
N#Cc1cc2c(N)c(C(=O)NCC(c3ccccc3)c3ccccc3)sc2nc1N	20057990	KBMJKACKILNOQQ-UHFFFAOYSA-N	413.506	3.894	30	40	HHEB	
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20193467	JFPZMPPGPFEDTJ-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
Cc1nc2c(cnn2C(C)C)cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1	23496747	HWJRNISMWNRMNL-KRWDZBQOSA-N	419.485	3.813	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	36638747	XREOIAYARHWCGU-DOWBCWJZSA-N	421.371	3.641	30	40	HHEB	
C=CCN1CCN(C(=O)CC)C[C@H](Cc2cccc(-c3cccc(OC)c3)c2)C1=O	72391012	KJGOPOMDSIGNTH-QFIPXVFZSA-N	406.526	3.788	30	40	HHEB	
CC1(C)CC(=O)C(=CNc2ccc(NC=C3C(=O)CC(C)(C)CC3=O)c(O)c2)C(=O)C1	103118727	YRAVRIRTVYJQMT-UHFFFAOYSA-N	424.497	3.900	30	40	HHEB	
COc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(O)cc2O)S1	408720761	CWFFKQMRCZEVDC-CHHVJCJISA-N	421.272	3.761	30	40	HHEB	
CCN(CC)c1ccc(/N=C\[C@H]2C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1	408759039	WVPKJKGPDVHWEC-CSMVZQPBSA-N	408.527	3.608	30	40	HHEB	
C=CCNC(=O)CCCN1C(=O)/C(=C/c2ccccc2OC(F)F)SC1=S	3177856	NDERAJCBVLJMRO-KAMYIIQDSA-N	412.483	3.572	30	40	HHEB	
N#Cc1ccc(NC(=O)CNc2cc(Cl)ccc2N2CCOCC2)cc1Cl	3408333	DXIIWBZZNYTNNU-UHFFFAOYSA-N	405.285	3.752	30	40	HHEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	6225327	GXFSGKQBMVFDCW-VZUCSPMQSA-N	401.484	3.559	30	40	HHEB	aggregator
COc1ccc(Br)cc1/C=C\C(=O)c1ccc(OS(C)(=O)=O)cc1	8733354	FOXOGMOJRQFTER-UITAMQMPSA-N	411.273	3.692	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(OC)c2)cc1	9319820	HQDIJHVTILIPTN-AOMKIAJQSA-N	402.454	3.711	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)c1	19234271	RMKILVZUCSQSAI-UHFFFAOYSA-N	400.482	3.694	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3cc4cc(Br)ccc4[nH]3)CC2)cc1	24843165	JJZLOQMLXRAXPE-UHFFFAOYSA-N	423.314	3.760	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H](C)c2cc3ccccc3o2)nc2ncccc2c1=O	31614710	AQUOUPVLYVPAPS-AWEZNQCLSA-N	420.494	3.693	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2Cl)nc2ncccc2c1=O	32885498	MEMVHTPNOOOILX-UHFFFAOYSA-N	404.854	3.501	30	40	HHEB	
CCOc1ccc(-c2nnc(/N=C(\O)C3=NN(c4ccccc4)C(=O)CC3)o2)cc1	32994504	KDYUFNYBPJJAMY-UHFFFAOYSA-N	405.414	3.906	30	40	HHEB	
COc1cccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC	40287158	FSAPWDXQFNRKKY-ZMZPIMSZSA-N	408.414	3.659	30	40	HHEB	
CCCCOc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C#N)CC2)cc1	70462140	YSVNRPTTXNJKTJ-UHFFFAOYSA-N	408.458	3.608	30	40	HHEB	
CCOC(=O)c1c(C)oc2c1/C(=C/NCCCn1ccnc1)C(=O)c1ccccc1-2	100752568	CKTYYOUZIAVFOS-AQTBWJFISA-N	405.454	3.845	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(F)cc1	102861524	FPENCFHUSHYKOI-NHFXJNLRSA-N	404.397	3.548	30	40	HHEB	
CCCCCCCCCNC(=O)N[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C	2140063	BARGXDSYDJLKHB-NRFANRHFSA-N	405.539	3.960	30	40	HHEB	biogenic
C=CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F	2728693	HILYNHQSLYEBBE-GOTYSUTNSA-N	413.474	3.981	30	40	HHEB	
Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C(=O)O)c3)C(=O)N2C)cc1C	4681603	QKPFAYPRXXIART-JEBJBBSMSA-N	411.483	3.592	30	40	HHEB	
COc1ccc(/C=N/Nc2ccccc2C(=O)O)cc1Cn1nnc2ccccc21	4837549	NMDGOHQJDPSSEX-YDZHTSKRSA-N	401.426	3.632	30	40	HHEB	
COc1ccccc1-c1noc(COC(=O)c2cc(C3CC3)nc(SC)c2C#N)n1	10711948	UQCLMAPZJNCDEL-UHFFFAOYSA-N	422.466	3.968	30	40	HHEB	
COc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1	12418554	FHHMVOLBNHSUAU-KPKJPENVSA-N	414.465	3.688	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2ccc(I)cc2)s1	16008385	XVEBZQNTRYZXLQ-UHFFFAOYSA-N	403.270	3.673	30	40	HHEB	
C=CCn1c(SCCS(=O)(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O	29868789	GOHRGGBZGSCHHU-UHFFFAOYSA-N	420.943	3.802	30	40	HHEB	
COc1cccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c1	48289939	ASXIDVDERQOYDK-YADHBBJMSA-N	419.506	3.905	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102929149	SHNZOXFDYNBDTM-MRJHHRETSA-N	400.434	3.712	30	40	HHEB	
O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(O)cc1	408749067	KWVKLNFLQHNSJA-RIYZIHGNSA-N	422.247	3.888	30	40	HHEB	
C[C@@H](NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(-c2cccc(C#N)c2)cc1	542937315	CCRKQFAUODPNPM-CQSZACIVSA-N	410.433	3.992	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)nn1	4732538	UGAXVQOOBMCIFO-CIAFOILYSA-N	407.455	3.518	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)cc2OC)c1	4987342	CFVGJLDTGHQKGN-HNAYVOBHSA-N	407.466	3.717	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)[C@H]1c1ccc(C(C)(C)C)cc1	6620461	PCRJGUIXOBZLAD-JBCNATCCSA-N	421.541	3.753	30	40	HHEB	
CSc1nc(NCCCN2CCOCC2)c(C#N)c(-c2ccc(Cl)cc2)n1	19820600	WRGIDKHZDTWMRJ-UHFFFAOYSA-N	403.939	3.525	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1ccc(O)cc1	20635509	IVJCRAKBLOZTMT-GOSISDBHSA-N	419.529	3.955	30	40	HHEB	
Cn1c(SCc2ccc(-c3ccccc3C#N)cc2)nnc1[C@H]1CCS(=O)(=O)C1	22416973	OWALOKNWQPWHHX-SFHVURJKSA-N	424.551	3.548	30	40	HHEB	
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)[C@@H](O)/C=C/C=C/c1ccc2c(c1)OCO2	100006317	IFYHXLAEKZCPAL-RAXTVVSESA-N	404.418	3.913	30	40	HHEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCc1ccccc1	103085734	RDTZZIVGKAXDMT-BDTMADQZSA-N	406.434	3.893	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)c1	219999839	ITYVWIMIKCPYDU-UHFFFAOYSA-N	414.527	3.924	30	40	HHEB	
N#Cc1cccc(N2CCC[C@@]3(CN(Cc4cccc(O)c4)CC(F)(F)C3)C2=O)c1	306135774	PAHOWTCAIVOBSF-JOCHJYFZSA-N	411.452	3.918	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc(OC)c1OC	409221050	JZVWGVJTTOUPQE-SFQUDFHCSA-N	422.506	3.572	30	40	HHEB	
C=CCCO[C@@H](C)C(=O)N1CCCN(C(=O)[C@H](C)OCCC=C)c2ccccc21	605613375	PKIZGSSTBHQLFL-OALUTQOASA-N	400.519	3.719	30	40	HHEB	
COc1cc([C@H]2C(C(C)=O)=C(C)Nc3ncnn32)ccc1OCCc1ccccc1	646232	ZUIOLUNYRAKYNR-QFIPXVFZSA-N	404.470	3.786	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@@H]2c1ccco1	5347116	MKADRWCGTWRHLN-GOSISDBHSA-N	413.437	3.947	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1OCC	7759717	GGQSKSGVZCDTFA-UHFFFAOYSA-N	423.469	3.981	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)o1	9349853	YZVYLKFSYHLKHB-FQEVSTJZSA-N	421.405	3.731	30	40	HHEB	
N#C[C@H]1C(=O)Nc2nn(-c3ccccc3)c(O)c2[C@H]1c1cccc(Br)c1	14163246	MLYLVYXHNZGNRZ-CABCVRRESA-N	409.243	3.564	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)o1	18115874	BSCLKRALXPBAIA-HXUWFJFHSA-N	412.486	3.515	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)o1	20150105	ILFVOLLIHULDQE-HXUWFJFHSA-N	408.454	3.864	30	40	HHEB	
Sc1nnc(-c2ccc(Br)cc2)n1/N=C/c1ccc2c(c1)OCO2	26506211	CIZMVTAPXWAIJE-QGMBQPNBSA-N	403.261	3.607	30	40	HHEB	
CSc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35292172	YJBJSULKCPZWKO-UHFFFAOYSA-N	421.482	3.791	30	40	HHEB	
COc1ccc2[nH]cc(C(=O)C3=CN(C)CCc4cc5c(c(OC)c43)OCO5)c2c1	49543380	OVSJXTYLOIYLMZ-UHFFFAOYSA-N	406.438	3.626	30	40	HHEB	biogenic
N#Cc1cccc(-c2c[nH]c(CNC(=O)CCCc3nnc(-c4ccccc4)o3)n2)c1	95426746	PSBPVLLGFSYHHP-UHFFFAOYSA-N	412.453	3.637	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)=O	409299682	RLXBQQMHTUDGFU-UHFFFAOYSA-N	414.259	3.529	30	40	HHEB	
Cc1ccccc1[C@H](CO)N(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccccc1	1660176136	VPDDIMVSZLFPNQ-QHCPKHFHSA-N	416.525	3.878	30	40	HHEB	
N#CCCN(CCC#N)c1ccc(/C=N/NC2=NC(=O)[C@H](c3ccccc3)S2)cc1	1616039	LRBZWDYZQVUIKM-KXWHUPIZSA-N	416.510	3.615	30	40	HHEB	
CCCCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4699881	RLMKVECREWSIOY-ZCBJIMFGSA-N	418.346	3.957	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(O)cc2)cc1	9360694	CWTBREHHUIOHDL-NRFANRHFSA-N	423.465	3.572	30	40	HHEB	
C/C(=N\NC(N)=S)[C@@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	16958068	KKRQNXAZTCJKAZ-VWBBVOOFSA-N	419.639	3.681	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1	20171059	AURPMZSYPFKSDI-NRFANRHFSA-N	424.472	3.530	30	40	HHEB	
COc1nc(N)c2c(N)nc(N3CCCCC3)c(C#N)c2c1Cc1ccc(C)cc1	25777662	OBDUKYGDAKSWEG-UHFFFAOYSA-N	402.502	3.564	30	40	HHEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2coc(-c3ccc(Cl)cc3)n2)C1=O	31633620	ALBVVXPYMAFDSE-OAQYLSRUSA-N	406.829	3.834	30	40	HHEB	
COc1ccc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1O	31669900	BHWIGKCYMHCEOW-WSVATBPTSA-N	409.678	3.673	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C1=O	33959719	SELYMCAUSVIPHV-KBHKPLTMSA-N	415.287	3.545	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(Br)cc1	102538489	CNTKULWQUYZGTF-IBOXJLQUSA-N	420.259	3.500	30	40	HHEB	
COc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408865816	CDSJUASFSAFYRX-LSSDNNNWSA-N	423.468	3.619	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CCC2(CCC2)CC1	586828542	AVBMKGQLFGJKAC-UHFFFAOYSA-N	407.308	3.891	30	40	HHEB	
C=CCSc1nc(Nc2ccc(Cl)cc2)c2cnc(N3CCOCC3)nc2n1	4335536	BQZVJFIMKSNNFJ-UHFFFAOYSA-N	414.922	3.932	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(OC)cc1	4471855	OAFYWZHATGGDBU-SLNYWTKHSA-N	401.463	3.815	30	40	HHEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccccc2)=C(C(C)=O)S3)cc1	4518346	IJLLJPSDWZLHID-UHFFFAOYSA-N	406.467	3.502	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5817924	URDNHOLFMKVITJ-QUCCMNQESA-N	411.429	3.592	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1ccccc1F	6158527	JDPQHRUIJIBJDZ-UHFFFAOYSA-N	413.434	3.909	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc3ccccn23)n(Cc2ccccc2)c1C	9478162	MUATYYGCRHWHCJ-UHFFFAOYSA-N	416.510	3.798	30	40	HHEB	
C=CC(C)(C)[C@]12C[C@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1N(C(C)=O)c1ccccc12	13373975	TXNJQKDZOVFCAQ-ZWSUVBHBSA-N	415.493	3.696	30	40	HHEB	biogenic
C=CCOc1ccc(/C=C/C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1	14197423	NMHFNENNQOECAE-HKMNZKMDSA-N	417.552	3.542	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2c(F)cccc2Cl)C3=O)CC1	20504005	VTINTXORKSGFLV-NDENLUEZSA-N	416.880	3.938	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1	2239836	OIQBQCZDCUOTGJ-FQEVSTJZSA-N	406.511	3.885	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCOC)cc1	6739574	MZGAKNIAESXISW-OAQYLSRUSA-N	407.466	3.785	30	40	HHEB	
Cc1sc2ncn(C[C@@H](O)COc3ccc(C#N)cc3)c(=O)c2c1-c1ccccc1	12899750	UARIENRQLLSKRL-GOSISDBHSA-N	417.490	3.745	30	40	HHEB	
C=CCc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)cc(OC)c1OC	16237044	ZXSNCUXTWQDTBL-UHFFFAOYSA-N	410.514	3.541	30	40	HHEB	
COc1ccc(-c2cc(=O)[nH]c(/N=C(\N)Nc3cccc(Cl)c3Cl)n2)cc1	17082799	AQQQYIBUSGLMOY-UHFFFAOYSA-N	404.257	3.811	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1	21799770	SIXZALRGUFFWAQ-RMKNXTFCSA-N	420.419	3.957	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3ncc(-c4ccc(F)cc4)o3)cc2C1=O	26498379	HOJACVBUOGIDOZ-UHFFFAOYSA-N	406.369	3.620	30	40	HHEB	
CC1(C)N=C(N)N=C(N)N1c1ccc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)c1	67350947	YNGOADNZIXJHRM-HNNXBMFYSA-N	401.301	3.834	30	40	HHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102859757	GRJGYEPSQSSJBA-WOOAAIBNSA-N	424.409	3.615	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	225039641	LAXRKRVTOQXWRS-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	257344538	ZXSLJQJAVMZPGG-HYBUGGRVSA-N	415.537	3.873	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(C)c(C)c2)S(C)(=O)=O)c1	408610348	QHMYNPUWQJODKU-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccc(C)cc1	408882133	QBBMWYQPEGZMRU-AWQFTUOYSA-N	408.321	3.512	30	40	HHEB	
COc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(OC)c1	409148020	WXJHCLGNZPBOCK-SXGWCWSVSA-N	402.859	3.758	30	40	HHEB	
C=CCn1c(Sc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])nnc1C1CCCCC1	3443298	GVTQFBZQQXTIOL-UHFFFAOYSA-N	422.532	3.975	30	40	HHEB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	5275370	PVWMMVOTZCKSID-UEVCKROQSA-O	409.550	3.908	30	40	HHEB	
CN(CCC#N)C(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccc(F)cc1	6506113	OLWXQLUXDUTVIL-UHFFFAOYSA-N	413.434	3.537	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1nc2ccccc2o1)c1cccc(Cl)c1	14897523	SNARPPXBTZIIRV-MDZDMXLPSA-N	409.829	3.984	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1	20133495	KCBFBWRFVMJJLT-NRFANRHFSA-N	404.466	3.963	30	40	HHEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	95460830	RYHDARZRANMSHF-UHFFFAOYSA-N	400.792	3.632	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cccc(C)c2)n(C)c1=O	97954578	DRUGLMXBTLXFEY-SFHVURJKSA-N	423.561	3.963	30	40	HHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1Cc1cccnc1	103919378	CIBHTQYWVMAKLS-JBCNATCCSA-N	400.434	3.712	30	40	HHEB	
Cc1cc(N/N=C\c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc3c(cc2n1)OCO3	104216220	KDOGTBIAIRUFRD-MSXFZWOLSA-N	415.453	3.516	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)C2CCCCC2)cc1	226000299	ITQUXOJDVLKBHN-UHFFFAOYSA-N	411.527	3.829	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(Cl)cc2)C(=O)NC1=S	408901894	IMZXZAUXNHKVGR-SFQUDFHCSA-N	412.898	3.732	30	40	HHEB	
COC(=O)c1ccc(Cn2cc(/C=N/Nc3ncccc3[N+](=O)[O-])c3ccccc32)o1	409390643	GJBKMGZEHFGTSA-FOKLQQMPSA-N	419.397	3.818	30	40	HHEB	
CC[C@@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409408328	XTBLRRQPKUGSQX-VQOQZMAISA-N	402.878	3.667	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	2454047	QXOPHKSGFZPLAG-UHFFFAOYSA-N	424.482	3.503	30	40	HHEB	
Cc1ccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)cc1	3292027	NXQOGQJJVZFNTI-UHFFFAOYSA-N	424.555	3.510	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c(OC)c1	5323279	WKTFTNJUFSZQPZ-IVZQSRNASA-N	402.454	3.711	30	40	HHEB	
COC(=O)c1ccc(COc2ccc(/C=N/Nc3nc(C)cc(C)n3)cc2OC)cc1	5415027	YABFBXVQROKIRH-ZMOGYAJESA-N	420.469	3.914	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1	6187451	CAQPJGSBSQDWLG-GOSISDBHSA-N	401.846	3.573	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)c(O[C@@H](C)CC)c(OCC)c1	6224614	GQBSWFRQVRRCEJ-VSMYLPJWSA-N	402.358	3.843	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1	12348133	CARDGKGCSNEBJR-HXUWFJFHSA-N	417.465	3.747	30	40	HHEB	
C=CCc1ccccc1OC[C@@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1	20347340	SAMUCOGWEOWWGS-NRFANRHFSA-N	400.950	3.939	30	40	HHEB	
C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1CCN(Cc2csc3ccccc23)CC1	22912851	IBYYCHZFNVQXSD-KRWDZBQOSA-N	404.539	3.918	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1)S(C)(=O)=O	225504836	LMVWAOJWGOJSRT-UHFFFAOYSA-N	412.433	3.587	30	40	HHEB	
CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)Nc1nc(-c2cccc(C#N)c2)cs1	501095509	SZYXRIVYXMEHQI-KDOFPFPSSA-N	411.531	3.840	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1cccc(OC)c1	4735965	MISQFEDIHSYDGM-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)ccc1Cl	13135097	IYIWRTGEYDXVCI-UBKPWBPPSA-N	424.649	3.573	30	40	HHEB	
CCOCCN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)N/C1=N\c1ccccc1	17090630	KTWPYWQOCBKNQF-OQKWZONESA-N	416.481	3.680	30	40	HHEB	
Cc1ccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)cc1	20573430	JIUBQTQQOWOADL-UHFFFAOYSA-N	422.554	3.708	30	40	HHEB	
COC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O	28182660	ZLNSABAMNCHFAL-UKWGHVSLSA-N	407.422	3.663	30	40	HHEB	
Cc1cc(C)n2nc(CCCNc3ncnc4sc5c(c34)CCC5)c(C#N)c2n1	32913371	GBSLGQROHUZGLG-UHFFFAOYSA-N	403.515	3.756	30	40	HHEB	
N#Cc1ccc(N2C=C(C(=O)N3CCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1	49003856	KGKQCSHAKATAMV-UHFFFAOYSA-N	413.886	3.601	30	40	HHEB	
C=CCNC[C@H](O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	104264785	UCNLHYNVNGKYBV-YFKPBYRVSA-N	419.181	3.862	30	40	HHEB	
O=C(O)COc1ccccc1/C=N\n1c(S)nnc1-c1ccc(Cl)cc1Cl	1302577	OBSFERPPJRRDHN-ZBKNUEDVSA-N	423.281	3.886	30	40	HHEB	
CCOc1ccc(S(=O)(=O)N/N=C/C(Br)=C/c2ccccc2)cc1	3242084	ZCNZRYBYHKPKLL-WAZQMIMHSA-N	409.305	3.785	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)c(C)c3)nnc12	3599480	JELFHNTXIQBSCK-UHFFFAOYSA-N	419.510	3.578	30	40	HHEB	
C[C@@H]1CCc2cc(F)ccc2N1C(=O)[C@]12CC[C@H](c3nc(C#N)c(C#N)nc31)C2(C)C	4727518	GPUKJBWKCSSIMY-LBCXTIRYSA-N	415.472	3.882	30	40	HHEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCCCO3)c1ccc(Br)cc1	5354624	VSPLXQXLKWDLHH-ATVHPVEESA-N	400.272	3.980	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9419986	HWRLUAOOVCCYMP-WFJJUKAGSA-N	424.588	3.513	30	40	HHEB	
N#Cc1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	12180928	FUKIMJYDCFYENE-UHFFFAOYSA-N	423.519	3.619	30	40	HHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(CN3CCOCC3)cc2)c1O	16401461	WZZDZTGYHQUJDV-RGVLZGJSSA-N	420.263	3.646	30	40	HHEB	
CN1CCc2nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)c(C#N)cc2C1	19683182	JESFKAOWNNEQMN-UHFFFAOYSA-N	407.326	3.979	30	40	HHEB	
CCOc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)ccc1O	96336517	VNEPBDGULRAWKY-INIZCTEOSA-N	412.423	3.623	30	40	HHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/[C@H]1C(=O)N(c2ccc(C)cc2)N=C1C	102494184	WVKIJQUSAUBAIC-ANRKENSESA-N	401.470	3.530	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1cccc2ccccc12	102881139	YJPNRICLJFVOAX-MOBKVPTQSA-N	417.461	3.917	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccccc1	4311298	OWDCYRWBYSFAGL-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccncc1	4865460	KVGURDYPIPBICG-KGENOOAVSA-N	411.443	3.627	30	40	HHEB	
CC(=O)NCc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2C#N)s1	12689539	RPTMWTMFGNKZDG-UHFFFAOYSA-N	418.474	3.963	30	40	HHEB	
N#CC1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccnnc1	13540645	DGDZSTIJJLMSAF-RJGXRXQPSA-N	403.445	3.761	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]cn3)[C@@H]2c2ccc(F)cc2)cc1	13640680	BJENKWXHSDAIIT-HXUWFJFHSA-N	405.429	3.678	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2c(Cl)cccc2Cl)c2ccccc21	18201136	GIFYMSSQVNGXEC-CYBMUJFWSA-N	412.232	3.535	30	40	HHEB	
O=S1(=O)CCOC(/C(O)=N/c2nc3ccc(F)cc3s2)=C1c1ccccc1	31807541	FSWCRFYTBWSQKN-UHFFFAOYSA-N	404.444	3.837	30	40	HHEB	
COc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC	100779323	RGWQFDMNMJRIBH-UHFFFAOYSA-N	417.465	3.764	30	40	HHEB	biogenic
CC(C)(C)c1cn2nc(OC[C@@H]3CCN(c4nc5c(cc4C#N)CCC5)C3)ccc2n1	2087048821	KRLUJHRBXMEELE-MRXNPFEDSA-N	416.529	3.687	30	40	HHEB	
COc1ccc(CN2C(=O)[C@@H](C)S/C2=N\N=C\c2ccc(OC)cc2OC)cc1	2366239	QSRXJMXEEWAELQ-QAXBGFEFSA-N	413.499	3.566	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3cc(C)ccc3C)nnc12	3527626	RUTKHWZUXNDXKD-UHFFFAOYSA-N	404.495	3.822	30	40	HHEB	
CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	5030790	RFTTUFWXPKRKON-RPPGKUMJSA-N	404.449	3.574	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccs2)c1	6197073	VBKRUCCETDOJQE-GOSISDBHSA-N	401.484	3.762	30	40	HHEB	
C[C@H](Sc1ncc(C#N)c(N)n1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	7204576	LFBJRHFMHRNLMX-ZETCQYMHSA-N	401.801	3.722	30	40	HHEB	
CCN1CCN(c2oc(-c3ccc(COc4ccc(OC)cc4)o3)nc2C#N)CC1	8673380	DTWLMJBRHJVSEY-UHFFFAOYSA-N	408.458	3.536	30	40	HHEB	
C=CCOc1c(Br)cc(/C=C2\SC(=S)NC2=O)cc1OCC	16406721	HSXUUPMMAIJJFU-WQLSENKSSA-N	400.319	3.901	30	40	HHEB	
O=C(/C=C/c1cccc(F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	21029867	AUDAGPLRUWXMJD-VAWYXSNFSA-N	415.490	3.728	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCC2)nc2scc(-c3ccc(C)cc3)c2c1=O	31631108	LHDOGIAMBAFRHF-UHFFFAOYSA-N	411.552	3.944	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)C)cc1	32503523	BMERECOTHAXLAN-XJUSPUEMSA-N	408.589	3.848	30	40	HHEB	
CCCCCCCCCn1c(N2C[C@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	101462751	ATQKPYPZVKFNNE-IAGOWNOFSA-N	403.571	3.656	30	40	HHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc(F)cc1	102737349	HRNJKRPPRSWZOI-NHFXJNLRSA-N	422.387	3.995	30	40	HHEB	
C[C@@H](Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1)C(=O)O	409400702	ANSFLUXZKTYNIS-MRXNPFEDSA-N	413.433	3.798	30	40	HHEB	
C#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC	409406730	YLSXXOQCPXEMSR-UHFFFAOYSA-N	409.445	3.966	30	40	HHEB	
CCOC(=O)/C(=N/Nc1cccc(Cl)c1)Sc1nnnn1-c1ccc(C)cc1	1833759	VEOOCUQEWHQPGM-PGMHBOJBSA-N	416.894	3.705	30	40	HHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1	4386915	GCGIRBUNPBGBSD-FPTDNZKUSA-N	403.482	3.948	30	40	HHEB	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1	6510692	TXXSTKVOQUMVCK-BJMVGYQFSA-N	406.251	3.951	30	40	HHEB	
COc1ccc(-c2nc(NC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)sc2C)cc1	9496629	MBCFOCLSQSUKFV-UHFFFAOYSA-N	422.510	3.875	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@](C)(C#N)C2CC2)ccc1Cl	9515533	RBNMYVVURHJESD-HXUWFJFHSA-N	417.918	3.587	30	40	HHEB	
Cc1ccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35311330	JGOXCLOAESHMHA-UHFFFAOYSA-N	403.442	3.767	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2CCCO2)C1	72390538	VPMNAKCDEPEXMU-GBXCKJPGSA-N	424.566	3.658	30	40	HHEB	
CC1=CC(C)(C)N2C(=O)[C@@](c3[nH]c(=S)[nH]c3O)(C(C#N)C#N)c3cc(C)cc1c32	100127788	GDKSXXISQABJBG-NRFANRHFSA-N	405.483	3.578	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccccc1	102498437	WMGULXIGISFJIA-MOBKVPTQSA-N	422.525	3.849	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1	257216873	CWLKIBWUJHGMOD-XXBNENTESA-N	417.553	3.858	30	40	HHEB	
CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccccc1I	408583590	VPOBBKMMFVRMJG-UHFFFAOYSA-N	422.222	3.822	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	409147510	ZRSIAORXLQKFGF-WBIPWDCSSA-N	423.428	3.821	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc2c(c1)OCO2	409327259	RUSXPWINHCPEOT-UHFFFAOYSA-N	414.259	3.722	30	40	HHEB	
CCOc1c(Br)cc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409410180	ZZUMOTKOXWXHDE-FCIDVOKBSA-N	423.694	3.642	30	40	HHEB	
N#Cc1cc2c(nc1N1CCN(c3cc(C(F)F)nc(C4CC4)n3)CC1)CCCC2	1888879459	DMYIXYPSOMBUQG-UHFFFAOYSA-N	410.472	3.764	30	40	HHEB	
COc1cc(/C=N\n2c(C3CCCCC3)n[nH]c2=S)cc(OC)c1OC(C)=O	1250091	BVNZEKFKVKFNIJ-JAIQZWGSSA-N	404.492	3.813	30	40	HHEB	
COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OC(=O)c1ccccc1	1918410	LORFDKKGTAAASF-LSHDLFTRSA-N	422.388	3.696	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccccc1C(=O)O	2288876	OOYKPMWRVVHZCO-MRXNPFEDSA-N	406.394	3.821	30	40	HHEB	
Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCO)C1=O	4957307	KOIUOEYTTXBQTC-WXVFVKJXSA-N	417.918	3.601	30	40	HHEB	
Cc1cccc2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(Cl)cc3)nc12	4964385	LKKGWHLPWJNGMQ-UHFFFAOYSA-N	414.918	3.849	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc(C)c(C)c2c1=O	5017265	FMRVNRCXBOPREJ-UHFFFAOYSA-N	401.513	3.697	30	40	HHEB	
COc1ccc(/N=C2/S[C@@H](Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1	8091955	RBWKKPSWOYVQPX-VEGAHXMMSA-N	416.499	3.525	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc23)S1	8488260	ADDQJOQQSRLXJU-HXUWFJFHSA-N	419.506	3.965	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3csc(-c4ccc(F)cc4)n3)CC2)cc1	12983753	VKAHRTKASJBITK-UHFFFAOYSA-N	406.486	3.779	30	40	HHEB	
COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2C)cc1	100279563	SNMZKRNNYICYGQ-NOQVSKCTSA-N	412.467	3.724	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	100648465	YVDSOGRWEOYYED-MCMMXHMISA-N	419.481	3.648	30	40	HHEB	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918552	UGMWRFLQZPETPD-IRFOJQCQSA-N	404.547	3.554	30	40	HHEB	
CN(c1ccccc1F)S(=O)(=O)c1cccc(C(=O)Nc2ccc(CC#N)cc2)c1	224155240	GCPMZZXOGGGFBB-UHFFFAOYSA-N	423.469	3.969	30	40	HHEB	
N#Cc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4cccc(F)c4)C3=O)o2)cc1	409022428	NOTQHYBHRNIILN-WOJGMQOQSA-N	401.353	3.624	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409213718	QLZCVPXRMIFSMB-ZIKOHYJISA-N	420.531	3.726	30	40	HHEB	
C=CCN(C(=O)c1ccccn1)[C@@H](C(=O)NCc1ccccc1)c1ccccc1F	4861505	JVACZIQGXRAIBG-JOCHJYFZSA-N	403.457	3.907	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc(C)c(C)c2c1=O	5017270	XLGCEYBJKVMBHP-UHFFFAOYSA-N	401.513	3.697	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1	5576776	JUOPXULQDPTYPQ-LFVOPCPISA-N	416.880	3.853	30	40	HHEB	
Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@H]2CS(=O)(=O)C[C@H]21	32505672	MATBDGIZSOCEHJ-NGYYIYKWSA-N	420.600	3.875	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)N2CCC[C@H](c3nnc4ccccn34)C2)c1C#N	32904421	VQHIOJDSKGQOIQ-HNNXBMFYSA-N	418.526	3.615	30	40	HHEB	
COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)c1O	59533301	VHNABFZZQPMIDG-IUXPMGMMSA-N	413.455	3.686	30	40	HHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102651045	UXPDKWNZCWKJFM-BCTIHFFESA-N	413.857	3.646	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1	409300649	XVTVMRLUSYXFKW-UHFFFAOYSA-N	416.275	3.621	30	40	HHEB	
CCc1ccc(NC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccc(Cl)cc3)S2)cc1	1247169	CDHHNYNBHGSGGC-ORWNMUSCSA-N	414.918	3.853	30	40	HHEB	
C#CCOc1c(/C=C2/N=C(c3ccccc3)OC2=O)cc(Br)cc1OC	2175970	ZIELCCAVLYPGRQ-LFIBNONCSA-N	412.239	3.814	30	40	HHEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4cccs4)c(=O)n2C3)cc1	4237147	VQFVZYTYOIMQEU-FUHWJXTLSA-N	401.491	3.708	30	40	HHEB	biogenic,in-vitro
COc1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1	4953875	BIADPFLEYLBXOR-UDWIEESQSA-N	416.528	3.515	30	40	HHEB	
O=C(O)/C=C1/S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	5274644	CGBOTHJIFDWKQL-DBPHPPTCSA-N	405.479	3.811	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cccs2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	5846910	KZZRHXKKXFBCII-FFAYTRQJSA-N	408.501	3.734	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccccc3F)cc21	9171564	WRJXNBUVMYKEDI-UHFFFAOYSA-N	418.490	3.705	30	40	HHEB	
C=CCc1ccc(OCC(=O)N(C)[C@@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1	15095969	MXOYVEAWRXEJEI-KRWDZBQOSA-N	406.486	3.603	30	40	HHEB	
Cc1cc(C)c2cc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)[nH]c2c1C	28281957	IHIMOPLGXMJVAB-UHFFFAOYSA-N	424.526	3.816	30	40	HHEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccccc3OC)S2)c1	100248398	DZMKYARLJDECHZ-NKWDDMGQSA-N	413.499	3.684	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@H]5C[C@H](C4)c4cccc(=O)n4C5)[C@H]3C[C@H]12	100751734	DEJVPOYJWFGKEG-ZIAKVIIESA-N	422.569	3.582	30	40	HHEB	biogenic
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(OC)c1	102858274	IQMLRQNFBHTDPF-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)cc1	409190779	WDUFSUVZEXSWDM-UDWIEESQSA-N	412.496	3.928	30	40	HHEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2)c2ccccc2S1(=O)=O	986224	ZUTOCINCOZFVPI-UHFFFAOYSA-N	419.458	3.729	30	40	HHEB	
O=C(NCc1ccccc1)c1nnn(/N=C/c2ccccc2)c1OCc1ccccc1	1418397	HIANRUMRKOAQRB-YZSQISJMSA-N	411.465	3.669	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)CC(=O)OCC)nc2sc3c(c2c1=O)CCCC3	5017245	KHNSYCJAAVBJQV-UHFFFAOYSA-N	420.556	3.527	30	40	HHEB	
COC(=O)C[C@@H]1S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccccc23)C1=O	5274662	YLEBMFBDUHTJPX-DRGFOCDESA-N	413.543	3.906	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1[N+](=O)[O-]	6149730	GYXJYKMCHBFJSW-IBGZPJMESA-N	410.426	3.982	30	40	HHEB	
Nc1nc(N)c2c(n1)NC1=C(C(=O)C[C@@H](c3ccccc3)C1)[C@@H]2c1ccc(F)cc1	10339111	ACYMLAJZAINPJT-KSSFIOAISA-N	401.445	3.738	30	40	HHEB	
CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)NC1(C#N)CCCCC1	12975936	JDWSQESELXWKSX-UHFFFAOYSA-N	416.543	3.893	30	40	HHEB	
CCc1cc2c(=O)n(CC(=O)N(CCC#N)c3ccc(Cl)c(C)c3)cnc2s1	31757568	HPIMBXRMWAECOQ-UHFFFAOYSA-N	414.918	3.929	30	40	HHEB	
O=C(COc1ccc(/C=N\c2ccc(Br)cc2)cc1)NC[C@@H]1CCCO1	100055566	DVJPEZZOICSQOG-ZIHVZMLCSA-N	417.303	3.874	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1cccs1	100974369	JURCUCZLSHZEBI-MYRHIGEGSA-N	408.501	3.734	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@H]1S(=O)(=O)c1ccc(C)cc1	242688521	VSDZXQBEYDMYRZ-NLWGTHIKSA-N	403.887	3.661	30	40	HHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N(CC)CC)cc2)S1	409089715	JVPAQAWUYPYXNX-VKAVYKQESA-N	416.543	3.881	30	40	HHEB	
COc1ccc2ccccc2c1/C=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	670920	MFYIXRUCJBZWCT-XQNSMLJCSA-N	410.495	3.620	30	40	HHEB	
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/c1cccc(S(=O)(=O)N(C)C)c1	4964643	RCERJGBVLLEMRQ-FYJGNVAPSA-N	402.907	3.835	30	40	HHEB	
CC1=NN(C(=O)c2ccccc2N/C(C)=C/C(=O)C(F)(F)F)[C@@](O)(C(F)(F)F)C1	6077374	CCYUKMGLRJJCFX-HEWZJLJBSA-N	423.313	3.606	30	40	HHEB	
CC(C)c1ccc(/C=C/C(=O)c2c(O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2=O)cc1	9334809	RLQOFWHTRMFZIR-LFYBBSHMSA-N	410.857	3.904	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	17750041	JNPHCONNYVLHDZ-LJQANCHMSA-N	410.426	3.518	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCC)c(OCC)c1	28290311	KYMPJNQDEQJVBM-IBGZPJMESA-N	404.532	3.786	30	40	HHEB	
N#CCSc1nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3C(=O)O)cc2s1	408748995	DIRWUKVNAPCNCS-UHFFFAOYSA-N	414.424	3.771	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OC)C1=O	409055026	XJXMWLBJQPNVFZ-LGMDPLHJSA-N	409.463	3.557	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=N\c1cccc(I)c1	409238280	WQZNTRUICNZODV-MOSHPQCFSA-N	422.266	3.887	30	40	HHEB	
COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O	2428048	HDXUQZWSVJZACC-HOSQQKOLSA-N	407.422	3.699	30	40	HHEB	
COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1C	12416978	QEUOFRDIZLNYAM-QKDOTCOFSA-N	403.891	3.939	30	40	HHEB	
COc1ccccc1NC(=O)[C@H]1CC(=O)N(C)/C(=N/c2ccc(Cl)cc2)S1	13423911	UCJQKRUPRQDTQW-BSBNDGSWSA-N	403.891	3.939	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2\C(=O)N(C(C)=O)c3ccc(Br)cc32)cc1	16687804	SGXAVNNCPWLVLM-FXBPSFAMSA-N	415.243	3.640	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2C)CC1=O	16903085	BOKOJBZYOPNUKA-PMACEKPBSA-N	419.525	3.595	30	40	HHEB	
CCOC(=O)[C@H]1CCCN(C/C(O)=N/c2nc(-c3ccc(F)c(F)c3)cs2)C1	19357072	SYCIRNVYSFEJRL-ZDUSSCGKSA-N	409.458	3.951	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1csc(-c2ccccc2)n1	25087901	GEYMJXWANDLFEZ-UHFFFAOYSA-N	416.510	3.590	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	222246694	JKQPECWDYAOZKA-VXCFPTIGSA-N	417.421	3.550	30	40	HHEB	
C=CCS(=O)(=O)N1CCC(c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)C)N3)CC1	12182575	GEHYWUHXCZJZJP-GOEBONIOSA-N	420.501	3.522	30	40	HHEB	
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)N1CCCC1	13022524	WJLGAZPTRLUQMF-RXVVDRJESA-N	415.497	3.659	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1	78547306	OLKHNSMVBNHBSR-FQEVSTJZSA-N	413.445	3.925	30	40	HHEB	
C=CCc1cc([C@@H]2C[C@](C)(NC(C)=O)[C@@H]3CC=C(C)[C@@H](O)[C@@H]3O2)cc(OCC)c1O	257324814	WQHIJIDCLRZHNO-BCJVLEBGSA-N	415.530	3.571	30	40	HHEB	
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@@](O)(C(C)C)[C@H]23)ccc1O	257477907	LUXHNMNHDPKHBY-HBVKEFHRSA-N	404.503	3.681	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/NC(N)=S	408976725	SOIXGXJOMYYRDW-RJSXDPMQSA-N	418.567	3.520	30	40	HHEB	
CC(C)CN1CCn2c(nc3cc(N/C=C4/C(=O)Oc5ccccc5C4=O)ccc32)C1	1547201062	SXKRROLIRDDXRF-LDADJPATSA-N	416.481	3.606	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(OC(F)F)cc2OC(F)F)c1	2631903	GAYUQVKCWSJCII-LSFURLLWSA-N	420.384	3.819	30	40	HHEB	
COc1cc([N+](=O)[O-])cc(/C=C2\S/C(=N\c3ccccc3Cl)NC2=O)c1O	3208829	CAJGERPQLFZDJY-AUWJEWJLSA-N	405.819	3.854	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N1CCc2ccccc21	4816095	PWSXJVZLFOPCIP-UHFFFAOYSA-N	420.538	3.745	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)o1	5595829	MHHVZWBXKHQIEI-SELCWUDQSA-N	402.878	3.615	30	40	HHEB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	6548992	WOEQXZQSHNOBRQ-UHFFFAOYSA-N	408.845	3.810	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)oc1NCc1ccccc1	12421069	ASEDIVBRGIXZRZ-UHFFFAOYSA-N	422.510	4.000	30	40	HHEB	
CCc1nc(N2CCN(C(=O)C3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20646550	BKOFPOFAENIHEE-UHFFFAOYSA-N	410.562	3.596	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1cccs1	22732362	DZHQWXAAAHSTJW-OAHLLOKOSA-N	423.947	3.845	30	40	HHEB	
CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@](O)(C(=O)OC)C(F)(F)F)cc1	100680510	XZUCFJYKJYAWJY-NGZBARDMSA-N	410.776	3.535	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	169332407	CTGCQGJXOKAURK-BJJOXKLXSA-N	417.421	3.550	30	40	HHEB	
CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1O	408724024	CMTSLJNGWWPUOR-GIJQJNRQSA-N	422.226	3.718	30	40	HHEB	
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1O	408754415	UFVUZFPCNBRPIY-VIZOYTHASA-N	405.819	3.854	30	40	HHEB	
COc1cc(/C=N/O)cc(Br)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409080867	NXVLBXKVSBCGJN-FRKPEAEDSA-N	412.152	3.875	30	40	HHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NCc3ccco3)c3ccccc23)C1=O	409129631	VEBSVXXGPZORPM-ODLFYWEKSA-N	421.478	3.773	30	40	HHEB	
N#Cc1c(/C=C\c2ccc([N+](=O)[O-])cc2)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O	409198813	FPRJPDQVPAMPPU-KMKOMSMNSA-N	422.784	3.534	30	40	HHEB	
COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(Br)o3)S2)c(OC)c1	5376723	MOFUAOCQNBQNPG-MDWZMJQESA-N	409.261	3.951	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2/SC(=N)N=C2c2ccccc2)cc1	6146718	ZIQVSCRPPJCSLU-AATXMEFRSA-N	415.544	3.613	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@H](c2ccc4c(c2)OCO4)C2=C(CCCC2=O)N3)cc1	6732478	VXHMGRCGAGFCMZ-OAQYLSRUSA-N	416.437	3.704	30	40	HHEB	
C/C(=N\OCC(=O)OCC(=O)c1ccc2ccccc2c1)c1ccc2c(c1)OCO2	7979591	QNPXTJJLGDBPRE-BUVRLJJBSA-N	405.406	3.735	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccs1	7990972	HLOZLALPOMOFQG-AWEZNQCLSA-N	401.513	3.670	30	40	HHEB	
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	11342920	FBQCPZZBHRVUQG-CQSZACIVSA-N	419.403	3.820	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(C)s1	12320064	VMUJPIKXVDBYJJ-RWTORFTKSA-N	417.527	3.621	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc3C2)nc2sccc2c1=O	12770604	AAYCCYYTGAPXQR-AWEZNQCLSA-N	411.552	3.710	30	40	HHEB	
COc1cc([C@@H]2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)cc(OC)c1OC	20150233	PNTVRRBWIBANLT-NSHDSACASA-N	424.482	3.559	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccc(CC)cc3)cc2C1=O	21599649	NGLNQIFRMLRGEL-UHFFFAOYSA-N	414.465	3.528	30	40	HHEB	
N#Cc1ccc(OCCN(Cc2ccc(C(=O)NCC(F)(F)F)cc2)C2CC2)cc1	29698216	PVMMBRPRTVIMMP-UHFFFAOYSA-N	417.431	3.894	30	40	HHEB	
N#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCCN2CCCC2=O)c1	67258563	LHCUEAWQCIKGBR-UHFFFAOYSA-N	418.522	3.573	30	40	HHEB	
CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC	101352453	IJVRZUHDGQHKHQ-UHFFFAOYSA-N	415.449	3.865	30	40	HHEB	biogenic
C=CCN1c2ccc(C(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O	106427048	MGDFPEDFUGRTSY-TWOQFEAHSA-N	408.523	3.967	30	40	HHEB	
C=CCN1C(=O)N/C(=C\c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O	409124127	JGRJUCZWYIRZAJ-BOPFTXTBSA-N	400.276	3.935	30	40	HHEB	
C[C@H](Oc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1)C(=O)O	409403981	OEIZAOJTTVNLPB-INIZCTEOSA-N	413.433	3.798	30	40	HHEB	
CCN(CC)c1nc(N/N=C/c2ccc3c(c2)OCO3)nc(Nc2ccccc2)n1	4179541	XHTDNQKRLUAAKU-LPYMAVHISA-N	405.462	3.636	30	40	HHEB	
Cc1cccc(Nc2nc3nonc3nc2N/N=C/c2ccc3c(c2)OCO3)c1C	4181467	LCLKQTIOOLRXEH-ZVBGSRNCSA-N	403.402	3.548	30	40	HHEB	
Cc1n[nH]c(O)c1[C@H](c1cc(C)n(-c2oc(C)c(C)c2C#N)c1C)c1c(O)n[nH]c1C	4453276	CEOVLMUDMOASEY-UHFFFAOYSA-N	420.473	3.830	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc(CC)cc2c1=O	5017275	BNTLJZRHGUIYJV-UHFFFAOYSA-N	401.513	3.643	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	10253092	COPGQDZLQSJINW-ZDUSSCGKSA-N	402.541	3.719	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1	10338531	ZMOJPMSYLWEGFQ-UHFFFAOYSA-N	416.543	3.954	30	40	HHEB	
COc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1Cl	19913913	HFNNLFWKEJULIK-UHFFFAOYSA-N	415.873	3.847	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@H](c1ccc2c(c1)OCCO2)C(F)(F)F	24929725	WJQPUCSQXUFVQF-KPZWWZAWSA-N	407.344	3.944	30	40	HHEB	
CCOC(=O)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)CSc1ccc(Cl)cc1	28294171	SBVMZASVSHECMW-HEHNFIMWSA-N	421.862	3.941	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)S/C1=N\c1ccc(C(=O)OC)cc1	408905462	ALOMGQBYJYPEBG-FKBPFZLZSA-N	401.400	3.598	30	40	HHEB	
CC(C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@H]2[C@H](CCCN2C2CC2)C1	619848023	SWLJEMQBLMNGHS-IRLDBZIGSA-N	404.562	3.926	30	40	HHEB	
C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1C	3041847	PSGXYHHTNBMLGK-UHFFFAOYSA-N	405.310	3.724	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1	5799197	SQNJDPRAMAAADH-HOGKFDNTSA-N	422.525	3.802	30	40	HHEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	5860989	BBPCRZZFPMHVGJ-INIZCTEOSA-N	411.483	3.564	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20132630	ZQFWFWRXMHYWAP-NRFANRHFSA-N	420.465	3.581	30	40	HHEB	
N#Cc1ccccc1CSCCNC(=O)N1CCN(c2cccc(Cl)c2)CC1	32802037	ZDIXZVPMEGJSFQ-UHFFFAOYSA-N	414.962	3.977	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccccc2)ccc1Oc1ccc(F)cc1	33502181	CCTSGYLGGKBHKY-BKUYFWCQSA-N	415.402	3.839	30	40	HHEB	
N#Cc1ccccc1S(=O)(=O)N1CCC2(CC1)CCn1c(-c3ccccc3)cnc12	96080110	JJSUQXIITRABRB-UHFFFAOYSA-N	418.522	3.548	30	40	HHEB	
Cc1cc(C)cc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101309363	AUADAQVWAYKGHA-QSDHIIRHSA-N	420.600	3.875	30	40	HHEB	
Cc1ccc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)c(C)c1	103195783	JAWUPAZWTLEWJW-WKHGSGPASA-N	406.511	3.583	30	40	HHEB	
C=CCN(c1ccccc1F)S(=O)(=O)c1ccc(OC)c(Br)c1	224880672	RGTQUUKRHFVKLL-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3C)c(=O)c2C#N)cc1	409196229	OERBFCDLDQONLH-RAXLEYEMSA-N	401.422	3.680	30	40	HHEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCCC2	3294418	VPLYTYJAPPNIIV-UHFFFAOYSA-N	424.555	3.904	30	40	HHEB	
N#Cc1c(NC(=O)CNc2ccc(I)cc2)sc2c1CCC2	3377314	DSHUXWQPKDJPGC-UHFFFAOYSA-N	423.279	3.764	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1	4188761	STQPJPZIRQQOBU-LIUKBUMOSA-N	407.426	3.826	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	4427163	UPZTZUNOZLARFB-JOCHJYFZSA-N	420.509	3.700	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	4701665	GXFPRJVMWOCVFA-PDGQHHTCSA-N	407.180	3.646	30	40	HHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@@H]4c2ccco2)cc1	5345849	CSCPYNOPKWUGHQ-SFHVURJKSA-N	402.410	3.780	30	40	HHEB	
O=C1Nc2ccccc2/C1=N\c1ccc(/N=C2/C(=O)Nc3ccccc32)c([N+](=O)[O-])c1	5685299	VQUGZLPGBWQJRM-UHFFFAOYSA-N	411.377	3.741	30	40	HHEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cccc(F)c3)nc(N3CCCC3)n2)cc1	8683527	SFWSUWQILPYFEI-LPYMAVHISA-N	422.424	3.709	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccccc1	13843048	CQLBYMWEUZXSQN-PTPABZONSA-N	414.508	3.542	30	40	HHEB	
CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1ccccc1C#N	14152679	FQBJVSKNFJNGOM-UHFFFAOYSA-N	411.462	3.619	30	40	HHEB	
CO/N=C/NC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12	18177967	SCEXLEJPPXODEQ-UHFFFAOYSA-N	410.783	3.946	30	40	HHEB	aggregator
O=C(C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1cccc(O)c1)c1ccc(O)cc1	66088233	GHSXLDLSXSYFDA-FQEVSTJZSA-N	403.390	3.586	30	40	HHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1	102879745	JGJSXCGGDIOBRF-NHFXJNLRSA-N	417.417	3.688	30	40	HHEB	
COc1cccc(Nc2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c1	6784857	AUPFRMXHNLYWAE-SGTLLEGYSA-N	405.549	3.825	30	40	HHEB	
O=C(C[C@H]1S/C(=N\C2CCCCC2)NC1=O)Nc1ccc(OC(F)(F)F)cc1	12995519	YOXXDNNKXWJIFK-CQSZACIVSA-N	415.437	3.834	30	40	HHEB	
N#Cc1cccc(CN2c3ccccc3N(Cc3cccc(C#N)c3)S2(=O)=O)c1	13011570	JKGLFDYLNRKFCQ-UHFFFAOYSA-N	400.463	3.702	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1	20028959	UJNPDSQLJPFCOY-LIXBPZJASA-N	417.889	3.516	30	40	HHEB	
Cc1coc2cc3oc(=O)c(CC/C(O)=N/CCCN4CCOCC4)c(C)c3cc12	20756420	VSYKDZOBACWREW-UHFFFAOYSA-N	412.486	3.767	30	40	HHEB	biogenic
C=CCn1cc(C(=O)NC[C@@H](c2cccc(C)c2)N2CCOCC2)c2ccccc21	57994104	GWPQUXLSVXIXRY-DEOSSOPVSA-N	403.526	3.939	30	40	HHEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccco2)cc1)N1C(=O)c2ccccc2C1=O	100518958	UDUGBGAHHOTOLP-XAOCGEIJSA-N	416.433	3.801	30	40	HHEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cccc([N+](=O)[O-])c3)cc2)s1	100684309	LUOWHAFXHGSPLV-WOJGMQOQSA-N	417.472	3.560	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102704036	HSLRJISQOJCZMY-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1ccccc1	253529940	YJULUHDKCLEFCY-WZYRSQIMSA-N	412.489	3.639	30	40	HHEB	
COc1ccc(OC)c(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1	409141014	GRKFAFAZDSFQGJ-YBEGLDIGSA-N	402.859	3.758	30	40	HHEB	
O=C(O)c1cc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)ccc1Cl	409363462	WEOWFQAUYWUUCT-UHFFFAOYSA-N	409.785	3.596	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)cc1	3251211	UXYYQIYKLNHJDE-UHFFFAOYSA-N	422.462	3.725	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OC)cc3OC)ccc21	8958788	REXUTGWKCGKLFK-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1	13690216	XKWSMBMMNGKYDS-IBGZPJMESA-N	421.840	3.922	30	40	HHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	20233966	VLVOBQCJXCXMML-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(NC[C@H](c3cccs3)N3CCOCC3)o2)cc1	27794227	FYKOSDHLWTZPRN-GOSISDBHSA-N	410.499	3.769	30	40	HHEB	
CCc1nc(C)c2c(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)sc2n1	32903056	GVNNLXFCAKNGIH-UHFFFAOYSA-N	419.554	3.700	30	40	HHEB	
COc1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc(OC)c1OC	37857387	AFTHERKINSIEDA-VCHYOVAHSA-N	411.454	3.630	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1	102864583	ZHIUZMZIAINVOM-YDJIHCHBSA-N	408.429	3.555	30	40	HHEB	
CN1C(=O)/C(=C/c2cccc([N+](=O)[O-])c2)S/C1=N/c1ccc(N2CCOCC2)cc1	408929506	KISXXUWDDVRVNN-GKVQKNEHSA-N	424.482	3.665	30	40	HHEB	
C[C@@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)C1CC1	3446668	SNWGKIVNCKELFV-QFIPXVFZSA-N	410.543	3.802	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N([C@H](CCSC)C(=O)O)C2=O)cc1	4311636	JLNMAJNQZYMQLN-ADVGAGMGSA-N	409.554	3.659	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCC(=O)O)cc1	6813176	SVRDYKHVGCBJHD-LFVOPCPISA-N	413.857	3.935	30	40	HHEB	
Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	9057533	JRGRZUDIEJDCHB-UHFFFAOYSA-N	423.567	3.949	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccccc1F	19938569	KBZJXSSOQPMDMO-HXUWFJFHSA-N	414.452	3.885	30	40	HHEB	
N#Cc1ccc(CN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC(F)(F)F)cc1	40118700	HRKPJENJRJLIHO-UHFFFAOYSA-N	406.339	3.536	30	40	HHEB	
O=C(CCCc1ccccc1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	40129555	FYRJKUGQLRZMEG-UHFFFAOYSA-N	413.543	3.899	30	40	HHEB	
CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1	102374282	FZJMWWRESAYDCF-HOGKFDNTSA-N	422.525	3.847	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	102803549	XUQKIIWNGGBCAT-GHNGSUTGSA-N	423.356	3.657	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102886027	JYVHDBNAXAAZIG-WOOAAIBNSA-N	424.409	3.610	30	40	HHEB	
COc1cc(C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@]3(C)CC[C@](O)(C(C)C)[C@H]23)ccc1O	257477909	LUXHNMNHDPKHBY-KBTQTJJQSA-N	404.503	3.681	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1	626373	AVMOBTCBWULNOV-GOSISDBHSA-N	420.303	3.989	30	40	HHEB	
COc1cccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1	4599253	HRXANZMMHZYOBH-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc(C3CCCCC3)n2N)sc2c1CCCC2	6599923	SMKGEDVWIAYVIG-UHFFFAOYSA-N	416.576	3.582	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1OC	6820374	TXMIIZUCGQWFAG-HIFRSBDPSA-N	413.420	3.986	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1	7156201	RJFFQLXVNJEBTD-QGZVFWFLSA-N	417.918	3.773	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)CSc2nnc(NCc3ccccc3)s2)n1	7985675	AFRSMGFJUIBGBH-CYBMUJFWSA-N	401.542	3.884	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859777	XYWAMDDIOBMQJF-MIZVFFBBSA-N	402.472	3.673	30	40	HHEB	
COc1ccc2c(C)cc(N/N=C(\C)c3cn(C)n(-c4ccccc4)c3=O)nc2c1	17127103	OGXUDJYVYJGVJK-PCLIKHOPSA-N	401.470	3.877	30	40	HHEB	
O=C1C(Nc2cccc([N+](=O)[O-])c2)=C(n2nnc3ccccc32)C(=O)c2ccccc21	17163092	JXACHJBCAQDUAA-UHFFFAOYSA-N	411.377	3.699	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	19593187	LVHATSIRCWDHCJ-JOCHJYFZSA-N	424.516	3.545	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccncc1	20150050	JRSIDAZEBIBBIG-OAQYLSRUSA-N	419.481	3.748	30	40	HHEB	
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc(-c3ccccc3Br)o2)C(=O)O1	28605446	LNMWFKZZXLFXQY-IWHGQQBYSA-N	401.212	3.937	30	40	HHEB	
Cc1ccccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S	409221963	ADWVWOIBVNJZTL-LDADJPATSA-N	413.458	3.958	30	40	HHEB	
CCCCOC(=O)c1ccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	5009245	OVJJMVCUEJLEQI-UHFFFAOYSA-N	407.495	3.970	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@@H]2c1ccco1	5345883	UDRDOANPFQJPRH-GOSISDBHSA-N	413.437	3.947	30	40	HHEB	
Cc1ccc([S@@](=O)C[C@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1	5394396	GUPQOETVHPJSKU-CHAGWJKLSA-N	400.569	3.710	30	40	HHEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SC(C)C)[nH]c(=O)c32)ccc1O	5860817	RQXJAROMCZJPSX-MRXNPFEDSA-N	413.499	3.549	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccccc1F	6785271	CEMCPIHAEHYKQO-MRJHHRETSA-N	410.489	3.898	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2cccc(C)c2)S(C)(=O)=O)c1	8040978	INQPPSRRCRDWRH-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
CCOc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(Cl)c1O	8321776	MTGJEBDFRTZCCT-BJMVGYQFSA-N	409.891	3.591	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3)ccc21	9167253	WYPVDWADDVHRAJ-UHFFFAOYSA-N	400.500	3.566	30	40	HHEB	
C[C@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1	11543630	XIHNGJFBLCYMNZ-LBPRGKRZSA-N	416.938	3.858	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccc(O)c1	19761128	CRZLNFNCDDWOPR-HXOBKFHXSA-N	419.477	3.935	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(F)cc1	20171746	VPKNCYJQZFMPOO-GOSISDBHSA-N	402.491	3.807	30	40	HHEB	
C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1[C@@H]1CCS(=O)(=O)C1	21999054	AULAJYADTSJHFW-GFCCVEGCSA-N	418.371	3.965	30	40	HHEB	
O=C(OCc1ccccc1Cl)c1ccc(-c2ccc(/C=N/Nc3nnn[nH]3)o2)cc1	23017531	SMLCCHOLAXIBAR-SSDVNMTOSA-N	422.832	3.916	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634337	QMVQRKDJSCCYMC-IVHAYALXSA-N	421.371	3.641	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cc(F)c(F)cc2Cl)nn(-c2ccccc2)c1N	33040582	NNYYFPYVDJKORQ-UHFFFAOYSA-N	415.831	3.620	30	40	HHEB	
N#Cc1c(NC(=O)c2ccc3c(=O)n4c(nc3c2)CCCCC4)sc2c1CCC2	36613829	PKSDJROBHRDTLU-UHFFFAOYSA-N	404.495	3.797	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1[N+](=O)[O-])c1cccs1	85409736	VTJFBOALWGFTQH-AWEZNQCLSA-N	413.436	3.896	30	40	HHEB	
C[C@@H](Cc1cccc(O)c1)NC(=O)C(=O)Nc1ccc(Oc2ccccc2C#N)cc1	552068918	ULETWKQIMHOTRX-INIZCTEOSA-N	415.449	3.742	30	40	HHEB	
O=C(NC1CCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCC1	2745076	ISOLMXGIRCCJRF-UHFFFAOYSA-N	424.332	3.645	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)NCc2ccccc2)c(C#N)c1-c1cccs1	19805302	GMOHPXQFJTVQPS-UHFFFAOYSA-N	405.508	3.544	30	40	HHEB	
CCOC(=O)c1csc([C@@H](C#N)C(=O)Nc2ccc(C)c(Br)c2)n1	95453857	LQYPOXMRXSUZDZ-NSHDSACASA-N	408.277	3.637	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(Sc3ccc(Cl)cc3)o2)C(=O)NC1=S	408903191	VKXWKDUNUUUYAU-GXDHUFHOSA-N	404.900	3.897	30	40	HHEB	
CC(=O)OC1=C(c2ccc(I)cc2)C(=O)c2ccccc2C1=O	2275006	LGIIRZISXJRUEE-UHFFFAOYSA-N	418.186	3.645	30	40	HHEB	
C=CCn1c(SCC(=O)NCCCC)nc2sc3c(c2c1=O)CC[C@H](C)C3	3610317	SXFFHWZDYZCQBS-ZDUSSCGKSA-N	405.589	3.777	30	40	HHEB	
COc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c(OC)c1	4737435	FVDWPZUFCDLNHR-BUVRLJJBSA-N	400.438	3.849	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	4814631	NZZUEPCFODIUKP-UHFFFAOYSA-N	408.483	3.514	30	40	HHEB	
C/N=C(\S)c1ccc(C(=O)N(C(C)C)C(C)C)nc1C(=O)N(C(C)C)C(C)C	5732506	LJANCRMEWZRCTB-UHFFFAOYSA-N	406.596	3.906	30	40	HHEB	
C=CCN(CC(=O)NC(=O)Nc1ccc2c(c1)OCCO2)Cc1ccc(Cl)s1	12678341	YPMUEYKXOYNONZ-UHFFFAOYSA-N	421.906	3.509	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN(C)C)c1	19999604	YBNUCSISLMRXEE-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc(C)c(C)cc3O)=C(O)C(=O)N2CCCN(C)C)cc1	20310040	VAJVNTPKNPWYCY-JOCHJYFZSA-N	422.525	3.847	30	40	HHEB	
C=CCN(C(=O)CCCN1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2	22579695	JHKZOTAKZSVGFA-UHFFFAOYSA-N	423.538	3.926	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102534513	NQJYHQBWUXYUAH-NHFXJNLRSA-N	415.405	3.612	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=C1\NC(=S)N(C2CCCCC2)C1=O	409076228	AAHBYDOZCGCRFW-VBKFSLOCSA-N	419.344	3.851	30	40	HHEB	
COc1ccc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	3585738	BRRJFSKXHPKXPY-UHFFFAOYSA-N	413.543	3.976	30	40	HHEB	
O=S(=O)(/N=C(\NC1=NN(c2ccccc2)CC1)c1ccccc1)c1ccccc1	14359252	IUFIVODKNLUOTR-UHFFFAOYSA-N	404.495	3.636	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3cccc(F)c3)c3ccccc32)CC1	19907376	OFSWOAKSLCJGTM-DAFNUICNSA-N	409.461	3.526	30	40	HHEB	
COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)CC1	36408748	RRBJMIIYIPKJLM-MRXNPFEDSA-N	424.570	3.514	30	40	HHEB	
CCCCCCCC(=O)N1[C@@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2	100420612	PKUUGTMLQZXZSX-HXUWFJFHSA-N	402.535	3.651	30	40	HHEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1Cl	102497649	APBUJZVQMBZJLR-HVESIFNPSA-N	420.248	3.890	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)OC	409208767	AANMTSSWLDZXHM-ZIKOHYJISA-N	420.531	3.726	30	40	HHEB	
Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccncc1	2394616	MQHPUAGRUMDTFM-VULFUBBASA-N	413.485	3.506	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1ccccc1	4286220	QHVRIXRVGZFMKQ-UHFFFAOYSA-N	407.499	3.820	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1O[C@@H](C)C(=O)O	5872609	JIZCMJSGUHHDNE-HTMJNSLASA-N	412.467	3.829	30	40	HHEB	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(Br)cc2F)cc1	7712953	UFUIEGCZQRHDQE-UXBLZVDNSA-N	406.251	3.951	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccco1	20149947	MLBHKMHSKVLUHT-FQEVSTJZSA-N	408.454	3.946	30	40	HHEB	
Cc1cccc(C)c1/N=C1\SCCCN1C(=O)c1nn(C)c(=O)c2ccccc12	97601698	DQHUTSKHZMPGDQ-FCQUAONHSA-N	406.511	3.817	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	100201622	JKQPECWDYAOZKA-MXTDUVGESA-N	417.421	3.550	30	40	HHEB	
Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101303212	QRNQEYNAWIKFTA-GFGLJSBJSA-N	420.943	3.564	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102894503	PFKLDUAOKDJOQX-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)SC1=Nc1ccccc1	409100634	RACGFPQAFOGVGZ-LJUQQBLGSA-N	423.538	3.774	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	5800506	BWNHKSMMODOHDZ-GOSISDBHSA-N	405.366	3.674	30	40	HHEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	100927009	RXDBPPWNRIOJDN-ZQRXGZGKSA-N	422.462	3.639	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3ccc(C)cc3)n2)c1	223673565	RYJOVSNZTBXRDZ-UHFFFAOYSA-N	404.495	3.909	30	40	HHEB	
COCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccccc1	409072744	DEUUQIGFGQAMGY-IEDMXBAFSA-N	412.467	3.674	30	40	HHEB	
CC(C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]2[C@H](CCCN2C2CC2)C1	619848022	SWLJEMQBLMNGHS-IFMALSPDSA-N	404.562	3.926	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1N	3294855	IAEMLCOPZZKZPO-UHFFFAOYSA-N	419.297	3.568	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)cc1	4183088	NGJQLNPVTUYWDI-LJQANCHMSA-N	419.930	3.734	30	40	HHEB	
C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(CC)cc1	4538074	AJSZJENLQMFHPP-PNBGARPFSA-N	400.525	3.796	30	40	HHEB	
CCOc1ccc(N2C(=O)C[C@@H](Sc3nc(CC(C)C)ccc3C#N)C2=O)cc1	4959770	NKNHTJQLDSYCIU-LJQANCHMSA-N	409.511	3.975	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1OC	5920822	LDIMYBUUQSUCNJ-NSHDSACASA-N	415.540	3.889	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc(O)c1	8023444	UQYCSVHAMNDSFN-SFHVURJKSA-N	401.484	3.847	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2)s1	9012439	JRIJKMBMMAYPPW-CQSZACIVSA-N	413.480	3.944	30	40	HHEB	
Cc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	10368143	MIKZHOUMCRCAOA-AWEZNQCLSA-N	405.907	3.508	30	40	HHEB	
COc1cc(OC)c(C2=CCN(C(=O)[C@@H](C)Oc3ccc(C#N)cc3)CC2)c(OC)c1	11918453	WKGNILDNGFWJEJ-MRXNPFEDSA-N	422.481	3.667	30	40	HHEB	
CO[C@H]1CCC[C@@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)C1	12222498	VULOITMWUDCTRP-RTWAWAEBSA-N	423.557	3.806	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c(C)c1	18020612	ZBJSQJLPVRVRNE-OAQYLSRUSA-N	415.449	3.572	30	40	HHEB	
C=CCN(Cc1nc(-c2cccs2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1	22257550	LJXJTVBCLNPKJH-UHFFFAOYSA-N	414.443	3.608	30	40	HHEB	
N#Cc1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1	25157493	FDQANGYQDPGGIL-UHFFFAOYSA-N	411.505	3.871	30	40	HHEB	
CS(=O)(=O)c1ccc(C(=O)Nc2cccc(OCc3cccc(C#N)c3)c2)cc1	32288652	URLYANIOYFFOAN-UHFFFAOYSA-N	406.463	3.793	30	40	HHEB	
N#Cc1c(CCCNC(=O)CCCSc2ccccc2)nn(-c2ccccc2)c1N	32827931	HAFLUJGCIVMHIS-UHFFFAOYSA-N	419.554	3.947	30	40	HHEB	
CN1CCc2nc(SCC(=O)c3ccc(Br)cc3)c(C#N)cc2C1	33582805	KMBXSNAJRDLXPC-UHFFFAOYSA-N	402.317	3.679	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102801838	SUNRXROFJJEGCB-YDJIHCHBSA-N	415.405	3.925	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c(C)c1	102864260	FTLZGDLYMYAWNJ-HOGKFDNTSA-N	422.525	3.685	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224761570	PGYZXTOGLPAYQW-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
C=CCc1ccc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)c(OC)c1	4663472	KQQQUFFMWWCXKS-ZVHZXABRSA-N	408.527	3.625	30	40	HHEB	
N#Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1	5529531	YJUDYOPKUHFMAL-BHIFYINESA-N	413.408	3.748	30	40	HHEB	
N#Cc1nc(-c2cccc(Cl)c2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	6754811	KDEHANSVVQHYSC-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1	9271013	STYBEVPPYICBFS-MRJHHRETSA-N	422.456	3.945	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1OC	13482325	IPBSQTWWNGINBA-JBZDTAIVSA-N	422.481	3.935	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1	16736517	HMNOBXSNAPPDEU-FQEVSTJZSA-N	404.422	3.770	30	40	HHEB	
O=c1[nH]c2ccccc2nc1N/N=C1/CCCC[C@@H]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	29763740	NJLQHHZVXQSJTR-WWJNESCJSA-N	422.401	3.865	30	40	HHEB	
COc1ccc(C#N)cc1NC(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1	50089600	VIPLCOTWDNQOAN-UHFFFAOYSA-N	412.877	3.600	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)c1nc(-c2ccccc2)cs1	101096702	QAFICRVBGFNMQH-QZTJIDSGSA-N	421.522	3.670	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C(=O)NC1=S	408903126	PPNSCJZVXGVZRW-DEDYPNTBSA-N	415.518	3.811	30	40	HHEB	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2	2235791	HJMHNSKYNZLKEU-UHFFFAOYSA-N	422.528	3.827	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccsc1	4742223	IJXZRPGPNNLOHZ-ZJNRKIDTSA-N	401.509	3.603	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccs2)n(C[C@@H]2CCCO2)c1C	8346209	KVXPNVMTKBSVNW-HKUYNNGSSA-N	412.559	3.993	30	40	HHEB	
C=CCn1cc(C(=O)NCc2c(F)cccc2F)c2nn(-c3ccccc3)c(=O)c-2c1	9663202	OYAXOOHXQUDSJP-UHFFFAOYSA-N	420.419	3.533	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19015607	JUHIQXKSLRMPOV-HSZRJFAPSA-N	417.553	3.954	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)C12CC4CC(CC(C4)C1)C2)OCO3	35311947	FYZAZERVXLFDJU-UHFFFAOYSA-N	418.497	3.580	30	40	HHEB	
CC1CCC2(CC1)N=C(c1ccccc1)C(=O)N2CC(=O)Nc1cccc(C#N)c1	71327919	UKRURYFYGMOIHF-UHFFFAOYSA-N	400.482	3.735	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	104081721	JAGWWPNQILGWSB-YDJIHCHBSA-N	416.389	3.927	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1	260561348	CAJYPMVZVWBNBZ-JLMWRMLUSA-N	410.539	3.986	30	40	HHEB	
CC[C@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccccc1C#N	707672	RGNDFRPQONJZTJ-KRWDZBQOSA-N	402.483	3.898	30	40	HHEB	
Cc1cccn2c(=O)c(/C=N/Cc3ccco3)c(Nc3ccc([N+](=O)[O-])cc3)nc12	5525961	HLJXXNZQKJWBJK-LPYMAVHISA-N	403.398	3.867	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	13787511	FGUGHJWIDXEWAP-VABKMULXSA-N	409.445	3.918	30	40	HHEB	
N#Cc1c(SCC(=O)c2ccc(-c3ccccc3)cc2)sc2c(=O)[nH]c(=O)[nH]c12	13990429	HUSPGZIOXRECIA-UHFFFAOYSA-N	419.487	3.792	30	40	HHEB	
C#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)N[C@H](C)c3ccccc3)c2)c1	14249793	AMMLHVUWJSESMY-QGZVFWFLSA-N	404.491	3.960	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(-c3ccccc3)cc2)c2ccccc21	18201220	JHNYKLPNXADHBU-IBGZPJMESA-N	419.440	3.895	30	40	HHEB	
C=CCn1/c(=N/C(=O)/C=C/c2cccc([N+](=O)[O-])c2)sc2cc(NC(C)=O)ccc21	100874918	AZFHACYRUDADOR-SZMIEORPSA-N	422.466	3.896	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	250838068	CONWVLMCAYFGIR-JADBYPSVSA-N	414.490	3.742	30	40	HHEB	
CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc([N+](=O)[O-])c1O	408960645	HOUXTGWLSRXYNN-OQLLNIDSSA-N	403.391	3.730	30	40	HHEB	
Cc1ccc(C)c(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1	969163	QQAVUZHBDDQGMI-BIBRTQAFSA-N	411.483	3.592	30	40	HHEB	
CC1(C)CC(N2CC(=O)C(c3nc(-c4ccc(F)cc4)cs3)=C2N)CC(C)(C)N1	3281749	IFPWOOXSDDWNRT-UHFFFAOYSA-N	414.550	3.770	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(F)cc2)nc2cc(Cl)ccc2c1=O	3328501	DULJHAZCTXLQAW-UHFFFAOYSA-N	417.893	3.784	30	40	HHEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N(C)C)cc1)C1=C(CCCC1=O)N2	5860836	YLCPHAINVIVQAW-QGZVFWFLSA-N	410.543	3.901	30	40	HHEB	
CCOc1ccccc1NC(=O)CSc1nc(O)c(C#N)c(-c2ccccc2)n1	7995183	KUWWDXIEMUIDNZ-UHFFFAOYSA-N	406.467	3.850	30	40	HHEB	
COc1ccc(N/C(S)=C(/C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)cc1	9539728	XSDGMZJQZOCDOM-UHFFFAOYSA-O	421.498	3.805	30	40	HHEB	
CC(=O)OCC[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	9914738	WGYDORQHYKEMHZ-QMFLXTPQSA-N	420.494	3.710	30	40	HHEB	
N#Cc1c(NCCN)nc(NCc2ccccc2)c2c1CCN(C1CCCCC1)C2	13786625	GBFOIAUZUMEESS-UHFFFAOYSA-N	404.562	3.627	30	40	HHEB	
O=C(NC[C@@H](c1cccs1)N1CCOCC1)c1ccc(C#Cc2ccccc2)cc1	14198797	XSFQCHRGXKMFEA-QHCPKHFHSA-N	416.546	3.951	30	40	HHEB	
C=CCOc1ccc(/C=C\C(=O)c2c(O)c(OC)c(OC)c(OC)c2OC)cc1	17327285	UEXIRPCNFGZJCN-XFXZXTDPSA-N	400.427	3.888	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc2)C(=O)O1	22344483	JBGJDJZKSQNMJN-JWLFTQPQSA-N	422.277	3.787	30	40	HHEB	
COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)c(OC)c1	38654370	SXOZKCGRDVUKBY-UHFFFAOYSA-N	416.481	3.979	30	40	HHEB	
Cc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)cc1C	39404152	JHTSUOAOMANTBX-UHFFFAOYSA-N	420.469	3.704	30	40	HHEB	
C#CCOc1ccc(CN2CCC(c3cc(O)nc(-c4ccncc4)n3)CC2)cc1	72392729	NVUMBCUEPVJUIE-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
CCCCCCCCOc1ccc([C@H](C[N+](=O)[O-])C(C(=O)OC)C(=O)OC)cc1	100167141	CVOIDGAXSJRSAH-SFHVURJKSA-N	409.479	3.748	30	40	HHEB	
O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2ccccc2)c2ccccc21	102930303	MJPZGOIILZCSLY-GFMRDNFCSA-N	404.447	3.763	30	40	HHEB	
NC(=O)COc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O	408531248	OZEHJRKGIXEJIX-NVNXTCNLSA-N	422.293	3.749	30	40	HHEB	
C=CCOc1ccccc1/C=C1/C(=O)NC(=O)N(c2ccc(OCCC)cc2)C1=O	408893494	AULYHNNZWCCBLZ-CYVLTUHYSA-N	406.438	3.707	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc4c(c3)OCO4)C(=O)N2C)cc1	1011665	MUMVQAYUEDPCRS-CXSMVCKMSA-N	410.451	3.826	30	40	HHEB	
COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(C)cc2Cl)ccc1OCC#N	3282078	VTTMLQRISXOBLP-VMPITWQZSA-N	414.845	3.755	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccco4)nc3c1[C@@H]2c1cccnc1	5345517	ZOLLQWFFNLIADL-QGZVFWFLSA-N	413.437	3.947	30	40	HHEB	
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1)C(C)C	5461041	GRUKXBLFPYQRAY-FBRGJASNSA-N	400.426	3.654	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1	12467241	OGRLJLSYBVESHM-ZPDQPEGFSA-N	408.454	3.632	30	40	HHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc(C(=O)O)c1	59248386	KVVFNHLKOUSIPD-FOKLQQMPSA-N	422.397	3.722	30	40	HHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)o1	409307118	RFMGXUSXIYBCHD-UHFFFAOYSA-N	403.280	3.824	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(O)c1	815918	OGRLJLSYBVESHM-VYAXVDJTSA-N	408.454	3.632	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(O)c1)c1ccc(Cl)cc1	5491169	UMMMGUOOPQRKTC-IEBWSBKVSA-N	413.857	3.803	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc1	5576354	CYJQNNARXSIVKS-MOBKVPTQSA-N	422.525	3.549	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cccnc2)n1C1CC1	7797959	BEIHRDUQHJZMJV-UHFFFAOYSA-N	410.890	3.931	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCCN3CCC(C)CC3)CC2)nc2ccccc21	12116484	GPOFUVOMZHOLPA-UHFFFAOYSA-N	423.605	3.677	30	40	HHEB	
Cc1nc(C)c(C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)o1	12222906	QVXMUXWAAVVWCL-UHFFFAOYSA-N	406.486	3.519	30	40	HHEB	
COc1ccc(NC(=O)COc2nc(CC(C)C)c3c(c2C#N)CCC3)c(OC)c1	13727711	JOXBYXYFHDOHOX-UHFFFAOYSA-N	409.486	3.675	30	40	HHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(Br)ccc3O)C2=O)s1	137702744	PTIFXXMLBZPZSX-FMCCDNIHSA-N	410.318	3.986	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1	260566754	XLHHCWIMKVANHY-IEIRFRATSA-N	424.566	3.982	30	40	HHEB	
CCCCCCCc1nnc(SCC(=O)Nc2ccc(C(=O)OC)cc2)n1C	408561035	VYCRPCZCWIIWKZ-UHFFFAOYSA-N	404.536	3.845	30	40	HHEB	
COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1O	409038550	PEYCUYKHFVDAMK-YQLNASGTSA-N	413.087	3.877	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@H]1c1ccc(OCC)cc1	2172158	DIPYKYCJHOHRCQ-WMZOPIPTSA-N	400.500	3.853	30	40	HHEB	
C=CCNC(=O)CCCCCn1c(=S)[nH]c2ccc(Br)cc2c1=O	2973787	YJFRMOQMRFZARA-UHFFFAOYSA-N	410.337	3.684	30	40	HHEB	
N#Cc1c(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2	4496169	ZPOPSDCQPUVVRW-UHFFFAOYSA-N	408.932	3.954	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	4957320	UXEFXOSZOLNZBV-VPFBMLCFSA-N	409.511	3.826	30	40	HHEB	
CCc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1	5238295	MAMUMKMPDRVKHN-UHFFFAOYSA-N	404.495	3.910	30	40	HHEB	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@@H](c2cnn(C)c2)C2=C(CCCC2=O)N1	5614388	CQRQDXBWZFTYQZ-LJQANCHMSA-N	419.510	3.636	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1Cl	20028906	PYVYLBXBQYPKKM-LSKLOWJMSA-N	417.889	3.516	30	40	HHEB	
CCN(C(C)=O)c1nc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cs1	32922440	YOZFNJLUXPNMSV-ZHACJKMWSA-N	400.504	3.942	30	40	HHEB	
COc1ccc(/C(CCC(=O)N2CCCC2)=N/Nc2ncnc3ccccc23)cc1	97011418	KZGPQNGHQSGFMY-LHLOQNFPSA-N	403.486	3.857	30	40	HHEB	
C=C(C)CNC(=S)NNc1nc2c(c(=O)[nH]1)C1(CCCCC1)Cc1ccccc1-2	8767023	LIRCZDBTWZVTIA-UHFFFAOYSA-N	409.559	3.562	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11859773	RIMRPQJDUWTNAC-PQDITWEDSA-N	416.524	3.685	30	40	HHEB	
COc1cccc(/C=C2/CN(C)C/C(=C\c3cccc(OC)c3OC)C2=O)c1OC	12377624	GOTYVKVDEGBWAX-MGYAYREDSA-N	409.482	3.703	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(F)c2)cc1OC	18200864	NAIACXBLRNPUQF-IVZQSRNASA-N	420.444	3.850	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccncc1	19973780	HNECRDNDDKIJHX-OAQYLSRUSA-N	407.514	3.700	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)c1	19973844	AQJPOHAECLADLA-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)NCCSCc2ccc(Br)s2)cc1	20002618	DFRVZYQPUYNAMB-UHFFFAOYSA-N	417.375	3.594	30	40	HHEB	
Cc1ccc(CSCC(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)cc1	32827926	YAZILRHMVIUBQM-UHFFFAOYSA-N	419.554	3.617	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1cccs1	96336107	REVHTHIWLKFFIH-AWEZNQCLSA-N	413.436	3.896	30	40	HHEB	
CCC/C(Cl)=N\OC(=O)N(C)c1ccc([C@@](O)(C(=O)OC)C(F)(F)F)cc1	100680508	XZUCFJYKJYAWJY-VRCTWVPOSA-N	410.776	3.535	30	40	HHEB	
O=C1C(NCc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21	102629415	WHBMRPIOHPZHRE-NKFKGCMQSA-N	408.504	3.796	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)s1	102797297	BMONJCCXMAHADJ-IBOXJLQUSA-N	413.405	3.751	30	40	HHEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccccc1	105757349	WTFQXUKFNGMWIQ-OLRQPGBRSA-N	417.918	3.947	30	40	HHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1ccc(Cl)cc1C	223734981	WZDYZKGRDNXZDB-NMWGTECJSA-N	417.918	3.944	30	40	HHEB	
COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3cc(Cl)cc(Cl)c3)C2=O)c1	408535954	PGIRDINNVMQFBD-HNNXBMFYSA-N	406.225	3.604	30	40	HHEB	
C=CCN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)[C@@H]2c2cccc(Cl)c2)C1=O	2110688	QTCYEMIFHQAJBJ-UGKGYDQZSA-N	405.885	3.692	30	40	HHEB	biogenic
Cc1cccc(C(=O)Nc2ccccc2C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1	3296150	YGGLDLUKCYZHBJ-UHFFFAOYSA-N	413.433	3.915	30	40	HHEB	
CC/N=C1\S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC	4685363	SGMSBLRHJVGASC-XNSDCXBGSA-N	412.895	3.514	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nccs2)nnc1-c1ccc(OC)cc1	4814606	BALSVDIEXQLPRP-LBPRGKRZSA-N	401.517	3.716	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	12465625	NOBKCJMWWDRNIK-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Oc2ccc(C#N)cc2)cc1	14469768	UBROIXFJFGWZEM-UHFFFAOYSA-N	422.462	3.611	30	40	HHEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2cccc(C)c2OC)c(C#N)c1C	16682991	UOMUZSXUUCRRAI-UHFFFAOYSA-N	417.512	3.549	30	40	HHEB	
N#C[C@@H](C(=O)c1ccccc1OCC(N)=O)c1nc2cc(C(F)(F)F)ccc2s1	41548582	CYKPVTKBUINUCH-LBPRGKRZSA-N	419.384	3.669	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	102729630	SQEJXHDTOOUEBG-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1	102895144	FUUJDXRFQCVNNQ-NHFXJNLRSA-N	419.437	3.793	30	40	HHEB	
C=CCc1cc(C(=O)N(C)Cc2nc(-c3ccc(OC)cc3OC)no2)ccc1OC	218660608	JKNIQVZISMWDPA-UHFFFAOYSA-N	423.469	3.763	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1	409144349	XZSWSFRCFCOBKU-CPPWRTKFSA-N	409.373	3.525	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)c(C#N)c1C	4507371	DCMWGPSXOROPMD-QXGSTGNESA-N	417.490	3.800	30	40	HHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC(C)=C(C(C)=O)[C@H]4c2ccco2)cc1	5345850	CSCPYNOPKWUGHQ-GOSISDBHSA-N	402.410	3.780	30	40	HHEB	
C#CCOc1ccc(Br)cc1C[C@H]1SC(=S)N(CC(C)C)C1=O	6326146	QQCLRRMHCXPRRV-OAHLLOKOSA-N	412.374	3.889	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1C	6624185	RAYAWAFYCVIWPE-NRFANRHFSA-N	421.493	3.757	30	40	HHEB	biogenic
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6720093	IZMGQBARCXJMRY-LJQANCHMSA-N	404.378	3.966	30	40	HHEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccc(F)cc2)nc2onc(C)c12	14200215	NORSNJJBRWSLMA-UHFFFAOYSA-N	409.417	3.695	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(nc(N3CCCCC3)[nH]c1=O)N2	20673935	JNNSVXRJQZBJCM-KRWDZBQOSA-N	410.905	3.978	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1	36435380	GCNOHUKLUFKGIF-UHFFFAOYSA-N	422.547	3.503	30	40	HHEB	
N#C[C@H](OC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1)C1CC1	72310809	AANJRHJHZNPNJV-HNNXBMFYSA-N	403.232	3.682	30	40	HHEB	
COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1O	103332526	YAYKJOGCCHERND-SRZZPIQSSA-N	416.275	3.712	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1	107876829	SMXYZILQXMJANA-FOKYUWANSA-N	416.477	3.805	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2cccc(C)c2)S(C)(=O)=O)c1	220511944	VJRXBIJIQQIEJP-FQEVSTJZSA-N	402.516	3.743	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCOc2ccccc2C(C)C)cc1)S(C)(=O)=O	223766577	BEPCZUHCCKKRMT-UHFFFAOYSA-N	416.543	3.571	30	40	HHEB	
CC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)C=C(O/N=C(/C)c2ccccc2)C1=O	4263238	BRYBHYRWFPXBHN-DFLNSMJDSA-N	408.479	3.978	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccco1)c1c(ncn3nc(COc4ccccc4)nc13)O2	5350571	SHIFFFGYYYJSMN-FQEVSTJZSA-N	414.421	3.828	30	40	HHEB	
CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1C	6959465	GDDLUUKHYIVSJS-JMIUGGIZSA-N	407.264	3.982	30	40	HHEB	
C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N=c1[nH]c2ccccc2[nH]1	12323928	DWHUGZOBFSJUFG-UHFFFAOYSA-N	417.465	3.926	30	40	HHEB	
Cc1cccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)c1	13098198	HPDFFXBVFRTJJC-OUKQBFOZSA-N	411.527	3.898	30	40	HHEB	
O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc([N+](=O)[O-])c1	18209839	BFQNOONFYJGQGW-AWEZNQCLSA-N	406.261	3.819	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	19999662	GEEQWWIMIJYQHE-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
Cc1c(NC(=S)N/N=C2/CCCc3ccccc32)c(=O)n(-c2ccccc2)n1C	33045631	UCMFJNDSAGEWGB-CLCOLTQESA-N	405.527	3.511	30	40	HHEB	
N#C[C@H](C(=O)c1ccccc1OCC(N)=O)c1nc2cc(C(F)(F)F)ccc2s1	41548580	CYKPVTKBUINUCH-GFCCVEGCSA-N	419.384	3.669	30	40	HHEB	
Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1[N+](=O)[O-]	58344163	ZDRVNRBIPNUUJA-CQSZACIVSA-N	415.471	3.988	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1cccc([N+](=O)[O-])c1	408751328	ZBKGEJKQMBYUGQ-JJFYIABZSA-N	423.385	3.932	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	408803633	RKIRCPMZXANGQQ-LDADJPATSA-N	406.438	3.543	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	1071150	NGIHSBYFGWEWRI-UYAOXDASSA-N	422.437	3.661	30	40	HHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@@H](C)C(=O)O	4694886	RXCHOIAAGYZNDG-FHXOWUIVSA-N	412.467	3.747	30	40	HHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1nccs1	6356335	HNDPUDGYPWMBPB-UHFFFAOYSA-N	415.544	3.793	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859778	WOSRGVMOIXMECH-WOQKIPMBSA-N	420.462	3.812	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2C[C@@H]2C)C1	19463052	VZAXKGDXYWUBRC-CZZAQMAHSA-N	417.553	3.858	30	40	HHEB	
C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C	31165553	HUPGTAGQEXENPN-QIUKOVNNSA-N	402.443	3.540	30	40	HHEB	biogenic,in-vitro
N#Cc1c(CCCNC(=O)c2ccccc2C(F)(F)F)nn(-c2ccccc2)c1N	33023141	YMZHAMLDBILLSP-UHFFFAOYSA-N	413.403	3.708	30	40	HHEB	
COC(=O)c1ccc(-c2nc(CN3CCCN(c4ccccc4C#N)CC3)co2)cc1	96007693	UCRCAZMKJICQMG-UHFFFAOYSA-N	416.481	3.712	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1	219752456	JLTKBXYQSKTAME-LJQANCHMSA-N	420.918	3.697	30	40	HHEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(Cl)cc2)cc1	224721760	BLMGLLLYHRDUOH-UHFFFAOYSA-N	409.891	3.663	30	40	HHEB	
C=CCN(c1cc([N+](=O)[O-])ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225093516	QJMCVDMNFQIEQV-UHFFFAOYSA-N	411.823	3.846	30	40	HHEB	
C#CCOc1cc(Br)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OCC	408910663	LEEZFOIEEKCNKE-JMIUGGIZSA-N	419.235	3.609	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1	4406226	SMBZXELZRDVSAT-VYAXVDJTSA-N	408.454	3.632	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)Cc1ccc(OC)c(OC)c1	4943601	JNSJIMLNSDRKKZ-UHFFFAOYSA-N	407.470	3.820	30	40	HHEB	
CCC(C)(C)[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1	8187018	WWGWBXBRCKQOQX-MRXNPFEDSA-N	407.514	3.963	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)c(OC)c1	8995512	PTBOGLXAAOWGJC-QRQCRPRQSA-N	402.454	3.711	30	40	HHEB	
CCOc1cc(C#N)ccc1OCC(=O)N(C)Cc1ccccc1Br	12820723	DWFYMMPMSDGGTE-UHFFFAOYSA-N	403.276	3.757	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccco1	20149948	MLBHKMHSKVLUHT-HXUWFJFHSA-N	408.454	3.946	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639222	KYTIBENJGPIFIK-MHXCMXBESA-N	421.371	3.785	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)s1	46086259	WUEBCZYCPDPMTH-UHFFFAOYSA-N	404.473	3.741	30	40	HHEB	
CCOc1c(Cl)cc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2F)cc1OC	58407384	CHPIOFYXEVCOLH-UHFFFAOYSA-N	405.806	3.719	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2cccc(C)c2)n(C)c1=O	97954080	UZYMUDYNPJCRRU-UHFFFAOYSA-N	409.534	3.717	30	40	HHEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccccc2OC)C1=O	408533939	RLRCEYLRILMIGZ-UYRXBGFRSA-N	424.478	3.935	30	40	HHEB	
CC(=O)c1cccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@H]3C2=O)c1	408719242	KJGDYSPZWRHRJL-AYIBLLACSA-N	421.452	3.639	30	40	HHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	4363042	CPTLCECJMQKQDO-HXUWFJFHSA-N	405.450	3.835	30	40	HHEB	
c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@H]1CO1)n2C[C@H]1CO1	13814444	GYTBTFCDLXZQGF-ROUUACIJSA-N	402.498	3.749	30	40	HHEB	
CCC(CC)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	17750198	CCIDEZDQNZCDIP-SOLBZPMBSA-N	410.518	3.830	30	40	HHEB	
COc1cccc(N2CC(=O)C(c3nc(-c4ccc(OC)c(OC)c4)cs3)=C2N)c1	18045826	AKSOOQODQJIGSB-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635039	PFKYVHYBKCYXGX-MMTAYPJXSA-N	421.371	3.785	30	40	HHEB	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1	70462176	SHMMRLMOGCBRPQ-ZDUSSCGKSA-N	419.312	3.563	30	40	HHEB	
N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1N1CCCN(CCc2ccncc2)CC1	96346273	SRJMCJQPJNXTFK-FGZHOGPDSA-N	413.525	3.967	30	40	HHEB	
COc1ccc(/C=C2/CN(CC#N)C/C(=C/c3ccc(OC)c(F)c3)C2=O)cc1F	97165073	OOIBJCDWDYHIBZ-XFQWXJFMSA-N	410.420	3.857	30	40	HHEB	
CCCCCCCCn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	100167872	AQACRJZPFFZMCR-PCLIKHOPSA-N	410.522	3.620	30	40	HHEB	
N#C[C@@]1(C=O)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	225644703	MRDFWYMRTIBDEI-IXDOHACOSA-N	424.703	3.751	30	40	HHEB	
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccccc1F	409407536	ULBBKGOKXVCYOT-LATRNWQMSA-N	420.440	3.554	30	40	HHEB	
Cc1sc2nc(CS[C@H](C)C(=O)NC3(C#N)CCCCC3)[nH]c(=O)c2c1C	5255030	DCFMEQZSOUIARV-CYBMUJFWSA-N	404.561	3.566	30	40	HHEB	
CC1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)nc2C#N)CC1	12421068	CBOWMLRGUGICTD-UHFFFAOYSA-N	414.531	3.624	30	40	HHEB	
O=[N+]([O-])c1ccc([C@@H]2CCCC/C2=N\OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1	12960430	MOGOEBIVIPOJAY-UHHPSXQGSA-N	419.415	3.922	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1	16736523	HBFQIBVEVPRPML-FQEVSTJZSA-N	404.422	3.770	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	19314971	FTJMQLYTODXGEZ-QGZVFWFLSA-N	405.878	3.831	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C)o1	19938574	BXFFEJNHKXGAEO-IBGZPJMESA-N	400.450	3.647	30	40	HHEB	
CN(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1	20635459	WVCZUSUFYOLVGF-IBGZPJMESA-N	418.545	3.680	30	40	HHEB	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1cn2ccccc2c1C#N	40040006	HRKVEQNSAINHES-OAQYLSRUSA-N	405.454	3.805	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@H](c2ccccc2)c2ccc(F)cc2)cc1	40132991	LGSVQGILOWDSEY-HSZRJFAPSA-N	422.481	3.518	30	40	HHEB	
O=C(Nc1ccc([N+](=O)[O-])cc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	97950473	AWFOVDAQJXFZAN-LLVKDONJSA-N	412.164	3.728	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	100201614	JKQPECWDYAOZKA-PQDNRVAJSA-N	417.421	3.550	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2cccc(Cl)c2)cc1	102510615	WILPJHOPGGQEPX-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1	102864263	FTLZGDLYMYAWNJ-MOBKVPTQSA-N	422.525	3.685	30	40	HHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O	220732186	ATHZBZMOZQMRQE-LJQANCHMSA-N	419.934	3.898	30	40	HHEB	
C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2	224823972	OXWMJWVKRKHEBE-UHFFFAOYSA-N	410.289	3.602	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1cccc(F)c1	409408833	ZNGYSCNCCIYJGD-KLDKWKSESA-N	420.440	3.554	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(C)c1	4736067	JOOKUJIYHHRSFC-UHFFFAOYSA-N	412.544	3.899	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(O)cc2)nc2sc3c(c2c1=O)CCC3	5017254	LETWDUUCKJFIIE-UHFFFAOYSA-N	413.524	3.569	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N=c3[nH]c4ccccc4[nH]3)c(=O)oc2c1	6664469	YWIQILHFUJALGJ-UHFFFAOYSA-N	417.465	3.926	30	40	HHEB	
O=S(=O)(N[C@H](Cc1ccccc1)/C(O)=N/Cc1ccco1)c1ccc(Cl)cc1	6949975	VAUKNUZPDIFISA-LJQANCHMSA-N	418.902	3.979	30	40	HHEB	
C/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2cc(F)ccc12	8771349	YMKUUGSQVQBXLK-DRGFOCDESA-N	424.501	3.808	30	40	HHEB	
C/C(NC(=O)c1ccccc1Cl)=C1/C(=O)c2ccccc2S(=O)(=O)N1C(C)C	9134091	FWLQEWBKYBLWSU-QGOAFFKASA-N	418.902	3.597	30	40	HHEB	
C/C(=N\OCC(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)c1ccc(-n2cncn2)cc1	12777499	UTSFYFPVOSPUTN-KCMUWASOSA-N	421.545	3.729	30	40	HHEB	
COc1ccc(-c2nc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cs2)cc1	12913032	GTBYJFSPSPDLLV-UHFFFAOYSA-N	418.522	3.648	30	40	HHEB	
N#Cc1c(COC(=O)c2ccccc2I)cn2ccccc12	14858070	BEJIUXJLUMOSMX-UHFFFAOYSA-N	402.191	3.773	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccco2)cc1OC	18200509	GKDMJZBIXNZDMX-BUXKBTBVSA-N	407.426	3.684	30	40	HHEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCOCC3)C2=O)c2ccccc21	28182775	ZBDQVKSQBBZJIX-XKZIYDEJSA-N	404.466	3.815	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)Oc1ccc(F)cc1Br	31710779	IHRNHPDFGDNMIM-GFCCVEGCSA-N	421.266	3.910	30	40	HHEB	
N#Cc1cccc(NC(=O)c2ccc(NC[C@H](CO)Cc3ccco3)c([N+](=O)[O-])c2)c1	32829387	HWORFPSNVXSYJS-MRXNPFEDSA-N	420.425	3.575	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2cc(C)cc(C)c2)CC1=O	33320896	GYQDGLPUFPGBLF-UXHICEINSA-N	419.525	3.595	30	40	HHEB	
COc1ccc(C(=O)/C=C\c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)c(F)c1	33787123	NBEBPEHZULPFKL-CLTKARDFSA-N	414.418	3.918	30	40	HHEB	
C=CCc1cc(CN2CCC(O)(c3cccnc3F)CC2)cc(OC)c1OCC	72340005	WHVUSYHOHWHSDL-UHFFFAOYSA-N	400.494	3.840	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1	102593880	MFIBFXQBWYXXGR-FTFAEBDGSA-N	412.964	3.522	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccs2)C1	102753342	JMNZQKQCZMXZDL-YOEHRIQHSA-N	412.540	3.966	30	40	HHEB	
C#CCOc1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)cc1	408931000	FXOWBPYMMUECNV-BLOQEJBCSA-N	422.506	3.958	30	40	HHEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	409238072	KDTLCXDHNSRNAZ-NTEUORMPSA-N	409.280	3.715	30	40	HHEB	
Cc1cc(C)c(NC(=O)/C=N/OCC(=O)NCCc2ccc(Cl)cc2)c(Cl)c1	3312345	AADJGLAYXLAMFK-BHGWPJFGSA-N	422.312	3.910	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4cccnc4)o3)c2C#N)C1	4130306	WYOXCWNHUAIXAO-LLVKDONJSA-N	411.512	3.920	30	40	HHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(C[C@@H]2CCCO2)C1=O)Nc1ccccc1	4957319	UXEFXOSZOLNZBV-LHRGGJGOSA-N	409.511	3.826	30	40	HHEB	
CN(C)C(=O)COc1ccc(C(=O)/C=C/c2ccc(F)c(Br)c2)cc1	5127705	URBHTJBOLCEYRO-ONNFQVAWSA-N	406.251	3.951	30	40	HHEB	
Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	8367768	MUGUHZPEAJKMFA-XXUMBQQDSA-N	408.457	3.927	30	40	HHEB	
COc1cc(CCC2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(OC)c1	12894855	AKOKKVVPEPHKAS-UHFFFAOYSA-N	414.527	3.609	30	40	HHEB	
COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(CC(=O)O)cc3)c2C)cc1OC	20196259	YEOSZCFQMSIHLX-CVKSISIWSA-N	421.497	3.862	30	40	HHEB	
C[C@@H](/N=C(\S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(C)CC1	22803240	SOIWUPYQCIVMPD-XLIONFOSSA-N	402.633	3.543	30	40	HHEB	
Cc1ccc(C)c2sc(N(CCN3CCOCC3)C(=O)c3ccc(C#N)cc3)nc12	22998620	YCGAJMNDUUHSHM-UHFFFAOYSA-N	420.538	3.764	30	40	HHEB	
C[C@H]1CCC[C@H](C)C12NC(=O)N(CN(Cc1ccc(C#N)cc1)CC(F)(F)F)C2=O	40118703	XUWNXMKBRPUPRC-GJZGRUSLSA-N	422.451	3.627	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N/c1ccc2c(c1)OCO2	61960879	JLXARJZNFFGUJA-LRWZUSMTSA-N	415.446	3.535	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)c1	801612	PHHJHYRMEODUAM-HXUWFJFHSA-N	421.453	3.543	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	2699589	MOTVMDFHMMVJRP-WGGXDPCSSA-N	408.888	3.780	30	40	HHEB	
C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1cccc(Cl)c1	2728652	GXIRKLXDQCVEPV-QGZVFWFLSA-N	417.893	3.996	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@H]2c1ccco1	5347114	MKADRWCGTWRHLN-SFHVURJKSA-N	413.437	3.947	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1	6412939	SPDKWZVGDDDITK-IBGZPJMESA-N	408.385	3.914	30	40	HHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2CCN(CC)CC)cc1	6785286	ODVADJQHWVWWRA-MRJHHRETSA-N	424.497	3.608	30	40	HHEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1-c1ccc(F)cc1	6913253	PXYAGTLFYDYNTN-UHFFFAOYSA-N	413.503	3.774	30	40	HHEB	
C=CCN1C(=O)N[C@@H](c2c(F)cccc2Cl)C(C(=O)Nc2cc(C)on2)=C1C	10354326	HBNAQQDRVPSQGS-QGZVFWFLSA-N	404.829	3.941	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3)=C(O)C(=O)N2CCO)cc1	11914616	NOYPCNFGUBFIQV-NRFANRHFSA-N	409.482	3.600	30	40	HHEB	
N#Cc1ccccc1NC(=S)NC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1	17088251	XYPMPODBJOHUDW-UHFFFAOYSA-N	409.471	3.584	30	40	HHEB	
O=S(=O)(N/N=C(\c1ccccc1)c1ccncc1)c1ccc(Br)cc1	17090504	IVASCSZZFZSUBX-DYTRJAOYSA-N	416.300	3.575	30	40	HHEB	
CCCCc1nc(NCCNC(=O)c2ccccc2)c(C#N)c2c1COC(C)(C)C2	95475569	YXXBHQLIIYOTFS-UHFFFAOYSA-N	406.530	3.989	30	40	HHEB	
COC(OC)=C(CO)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C	118918553	UGMWRFLQZPETPD-CLSOBLCOSA-N	404.547	3.554	30	40	HHEB	
N#C[C@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	225644672	MRDFWYMRTIBDEI-YESZJQIVSA-N	424.703	3.751	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	408702667	NTAUOUVCTXJEAM-HXUWFJFHSA-N	424.453	3.988	30	40	HHEB	
Cc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c(C)n1-c1ccc(C#N)cc1	409096939	FIVGBPQMOPUOET-VXLYETTFSA-N	423.494	3.954	30	40	HHEB	
C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nnc1-c1ccc(OC)cc1	5208998	MZJSKVUFOZXAPD-HOTGVXAUSA-N	400.548	3.736	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccoc1C	6910869	LBQDSAZSJYBBAK-UHFFFAOYSA-N	413.459	3.980	30	40	HHEB	
N#Cc1ccc(CN(Cc2ccc(C#N)cc2)S(=O)(=O)c2ccc(F)cc2)cc1	9385383	INQOGJIZSZLPMT-UHFFFAOYSA-N	405.454	3.960	30	40	HHEB	
O=C(Cc1cc(Cl)c2c(c1)OCCO2)NCC#Cc1cccc(C(F)(F)F)c1	22976044	UQWAJUIEKSDNFO-UHFFFAOYSA-N	409.791	3.840	30	40	HHEB	
CN(CC(=O)Nc1sc2c(c1C#N)CCCCC2)Cc1ccc2c(c1)OCCO2	23829360	PXHYHQQFEFZHDG-UHFFFAOYSA-N	411.527	3.730	30	40	HHEB	
Cc1ccc2[nH]c(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)cc2c1	31118360	ZOAZOEPCBUWFFL-UHFFFAOYSA-N	416.460	3.618	30	40	HHEB	
Cc1cc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)ccc1F	49420987	SNJPIHLNEAIYQP-UHFFFAOYSA-N	422.441	3.863	30	40	HHEB	
Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	96300440	OOACPXDVCXQTAT-OAQYLSRUSA-N	401.466	3.860	30	40	HHEB	
C=CCOC(=O)[C@@H]1[C@H]2NC(=S)N(c3cccc(C)c3)[C@@]1(C)Oc1c(OC)cccc12	100031520	OOADWFZDCKAFRU-YDHSSHFGSA-N	424.522	3.893	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310506	RURSJFPPBULSRU-JDGZLABWSA-N	424.588	3.513	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(Cl)cc1	102518920	SXGQKFBDHIBAQF-LFVOPCPISA-N	415.873	3.725	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3ccccc3F)n2)c1	223676027	ZDLVVCIELTXVCS-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccc(F)cc1	409128835	SOEJIZKTFHSISW-FQEVSTJZSA-N	423.440	3.869	30	40	HHEB	
CC[C@@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409340864	BQDFMAAVYVJQFF-LLVKDONJSA-N	416.821	3.723	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccccc1	5979247	DSXKAAYYAWRREX-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnnn2C2CCCCC2)sc2c1CCCC2	6551796	CZJIVVMBHYSOMK-UHFFFAOYSA-N	402.549	3.721	30	40	HHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)cc1	6720064	QJDPHYDLFBVSDD-FQEVSTJZSA-N	417.417	3.845	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4cccnc4)nc3c1[C@@H]2c1cccnc1	8970865	YXAOAHBKJWLIKA-GOSISDBHSA-N	424.464	3.749	30	40	HHEB	
CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	13510273	YDXPTLKVTBQREO-UHFFFAOYSA-N	422.529	3.558	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2C)CC1=O	16903088	BOKOJBZYOPNUKA-VQTJNVASSA-N	419.525	3.595	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CC2)C1	19015683	CDCANJQBNNMQKN-RUZDIDTESA-N	403.526	3.612	30	40	HHEB	
Cc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	32506644	VQXKLHDAYYRDFE-MYLWSRITSA-N	406.573	3.567	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973722	VPGVZFBSEYBQER-HATACVMWSA-N	420.487	3.515	30	40	HHEB	
C=CCOc1ccc(C(=O)N2CCC3(CCCN(Cc4ccncc4)C3=O)CC2)cc1	2055793332	QGIYLHBLUSNXAS-UHFFFAOYSA-N	419.525	3.691	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1	5864570	FTGSSACNKDXGKV-AWEZNQCLSA-N	412.471	3.601	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	6720081	NEEBPSMKJOHBIB-MJGOQNOKSA-N	413.857	3.803	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	12438258	CWABUOSNESLJLF-NVAPAJGBSA-N	414.917	3.842	30	40	HHEB	
Cc1nc(CC(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)cs1	12670837	ZHFVSHYWHQOHDM-UHFFFAOYSA-N	422.554	3.608	30	40	HHEB	
Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	12894672	RMGANKNLCWTDRK-UHFFFAOYSA-N	402.523	3.948	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc(O)cc2)nnc1[C@@H]1COc2ccccc2O1	16726665	UNXAUERMXAITON-IBGZPJMESA-N	409.467	3.657	30	40	HHEB	
CC(C)c1ccccc1OC[C@H](O)CN1CCCN(Cc2ccc(C#N)cc2)CC1	22931253	IZRJKPZQSXFSKK-HSZRJFAPSA-N	407.558	3.629	30	40	HHEB	
COc1ccc2c(C(=O)C3=CN(C)CCc4cc5c(c(OC)c43)OCO5)c[nH]c2c1	49543097	DBTKOMLFOWWDQZ-UHFFFAOYSA-N	406.438	3.626	30	40	HHEB	biogenic
COc1ccc(CCc2n[nH]c(/N=C(\O)C3(c4ccccc4)CCOCC3)n2)cc1	95475662	WGIKXMKNFWYHAG-UHFFFAOYSA-N	406.486	3.935	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccn2)[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	257206316	BCVPZUGXFCSUFX-XMMPIXPASA-N	411.505	3.830	30	40	HHEB	
CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)S2)cc1	408950198	DVEIFBSCBRXBAX-GZTJUZNOSA-N	400.456	3.700	30	40	HHEB	
COc1ccc([C@@H]2C=C(c3ccccc3)N=C3NC(/N=C(\O)c4ccco4)=NN32)cc1	2251685	JXIOLNGDGKNRDE-IBGZPJMESA-N	413.437	3.921	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(CC)cc3)nnc12	3590588	MRWZOTNMXXJRCQ-UHFFFAOYSA-N	404.495	3.768	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)c(OC)c1	4075201	MPAKRDLFVPZYFL-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
Oc1ccc(/C=N\Nc2nnc3c4ccccc4n(Cc4ccccc4)c3n2)c(O)c1	4728615	XBVJFFBQVIUHRK-CFRMEGHHSA-N	410.437	3.885	30	40	HHEB	
C=CCn1c(COc2ccccc2C)nnc1S[C@H](C)C(=O)Nc1nccs1	4814628	KQHPOSMHLKPUKR-CQSZACIVSA-N	415.544	3.927	30	40	HHEB	
COC(=O)C(C(=O)CSc1nnc(-c2ccc(C)cc2)o1)=C1Nc2ccccc2N1	8825276	QXHWQKLUUGHPMK-UHFFFAOYSA-N	422.466	3.628	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccn2)cc1	13570411	MHWUCRZQIKZQSQ-NRFANRHFSA-N	415.449	3.654	30	40	HHEB	
O=C(C[C@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)NCc1ccccc1	18077904	WRMWRIUSHBCYOF-OAHLLOKOSA-N	407.417	3.631	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccncc1	20171883	FHWVCUAPFRIXOF-LJQANCHMSA-N	413.905	3.655	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)Cc2ccc(F)cc2F)n(Cc2ccco2)c1C	24962698	YQIYITGGUDKNEI-UHFFFAOYSA-N	412.440	3.967	30	40	HHEB	
CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N	36627839	BMZNWJQNHJSEDB-OAHLLOKOSA-N	402.520	3.846	30	40	HHEB	
O=S(=O)(/N=C(\O)[C@H]1CCCC[C@@H]1C(F)(F)F)c1ccc2c(c1)OCCCO2	48536334	XQNYJPFOBKZIFG-STQMWFEESA-N	407.410	3.862	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	101311936	FAKYUZCNAHAFCN-IVHAYALXSA-N	421.371	3.641	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	253579641	ZWMKUVFQSLIGAV-ZSEMIEAMSA-N	417.421	3.550	30	40	HHEB	
COCc1cc(C)n(CC(=O)Nc2ccc(Oc3ccccc3)cc2)c(=O)c1C#N	409412724	ZNQUDCPCLZOEJH-UHFFFAOYSA-N	403.438	3.606	30	40	HHEB	
C=CCN1C(=S)N(c2cccc(F)c2)C(=O)[C@@H]1CC(=O)Nc1ccc(CC)cc1	1443601	AEEMUTLMLDTZHG-IBGZPJMESA-N	411.502	3.905	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCC(c4cccnc4)CC3)C(=O)O[C@@H]1C2	4000081	TYNKFXJRFRLLEB-IRXCLELFSA-N	410.558	3.788	30	40	HHEB	biogenic
CN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2OCC(=O)O)C2=C1CCCC2=O	4163051	OJWNDLQTNXZWHJ-UHFFFAOYSA-N	415.873	3.847	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](CC4)[C@H]3C2=O)ccc1OCc1ccccc1	4179500	SMXYZILQXMJANA-OMJIWWRQSA-N	416.477	3.805	30	40	HHEB	
C=CCO[C@@H](C)C(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1	83966439	VQESWMBBDXVYOO-AWEZNQCLSA-N	409.324	3.798	30	40	HHEB	
CC(C)(C)OC(=O)N1C[C@@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)[C@H](C#N)C1	95939171	GDUABCBXLVHPQK-NVXWUHKLSA-N	419.909	3.568	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(NC(C)=O)ccc21	100704014	XDALIVPBRXPWAC-ATJXCDBQSA-N	406.492	3.645	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1	102897325	XZUHRGZNFRLHHY-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
N#Cc1ccc(N2CCC(C(=O)NCCNc3nc4ccccc4s3)CC2)c(F)c1	505313577	HDWAEWZKHJPQAT-UHFFFAOYSA-N	423.517	3.752	30	40	HHEB	
N#CCCN(C(=O)CSc1nnc(-c2ccc3c(c2)OCO3)o1)c1ccccc1	3221437	PBGHKOPADUWDLK-UHFFFAOYSA-N	408.439	3.504	30	40	HHEB	
CCn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O	3646491	AXNVEMSTUFUGAG-LJQANCHMSA-N	421.456	3.875	30	40	HHEB	
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CNCCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2	4085121	QKDHNIHOHJXFFG-FETPMKPHSA-N	408.542	3.827	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)O)cc3)N=C2C)cc1OCC	4616429	DRNQWDNNNMHQCR-CPNJWEJPSA-N	404.422	3.602	30	40	HHEB	
CCOc1ccc(Oc2ccc(NC(=O)Cn3nc(C)c(C)c(C#N)c3=O)cc2)cc1	7384695	PSIFKDOMAOEHKD-UHFFFAOYSA-N	418.453	3.562	30	40	HHEB	
C=CCc1ccc(OCC(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)c(OC)c1	15095970	MXOYVEAWRXEJEI-QGZVFWFLSA-N	406.486	3.603	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(-c3ccccc3)cc2)c2ccccc21	18201218	JHNYKLPNXADHBU-LJQANCHMSA-N	419.440	3.895	30	40	HHEB	
COCc1nnc(/N=C(\O)c2cc(Br)c(Br)s2)s1	27912509	GPAYZFDQGHZTBA-UHFFFAOYSA-N	413.116	3.907	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2F)cc1	40134717	YDPHMICYYKPEAV-XLNRJJMWSA-N	409.870	3.544	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	100902424	SCCVBVDBZZPXOQ-GFGLJSBJSA-N	420.943	3.564	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)cc1OC	950975	AWHDIXOKUPRQAS-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)O[C@@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3	5053846	UTCCPUHVEAZDKI-ILRDRHFLSA-N	411.259	3.958	30	40	HHEB	
N#Cc1nc(/C=C2/SC(=S)N(Cc3ccco3)C2=O)oc1N1CCCCCC1	5179130	YZMWZFRKEGJSTJ-XNTDXEJSSA-N	414.512	3.921	30	40	HHEB	
C/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccc2c(c1)OCO2	5857132	PVAKABQJPGWSDA-WUWLJUPKSA-N	411.483	3.765	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1	6444698	XITIDUPJMQRZCV-KRWDZBQOSA-N	423.450	3.787	30	40	HHEB	
CCCCN1C(C(=O)c2ccccc2)=C(OC(=O)CC)c2ccccc2S1(=O)=O	6748141	YCKBYALHCBLCMI-UHFFFAOYSA-N	413.495	3.996	30	40	HHEB	
CCOC(=O)CSc1nc(C(F)(F)F)c(C(=O)c2cccs2)cc1C#N	11691439	WDABZQLZPXRHQR-UHFFFAOYSA-N	400.403	3.920	30	40	HHEB	
COC(=O)c1ccc(C)c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1	59248043	RXPLDOQGWLBKAA-RGVLZGJSSA-N	407.264	3.724	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H](CC(=O)O)S/C2=N\N=C\c2ccc(Cl)cc2)cc1	59475392	SONYPELTJOWKRK-QNXIKFEOSA-N	401.875	3.962	30	40	HHEB	
COc1cc(/N=C2\N=C(O)S\C2=C\c2ccc3c(c2)n(C)c(=O)n3C)cc(OC)c1	95474274	GAETVDSGEFRWBY-QGMBQPNBSA-N	424.482	3.626	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1	218342735	VSDZXQBEYDMYRZ-BJLQDIEVSA-N	403.887	3.661	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccc(F)cc3)n2)cc1	223679775	WICBXGYGTBCAHM-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O	409143988	OXJHUDNFWPDJAK-LDADJPATSA-N	423.425	3.651	30	40	HHEB	
C#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC	1531382881	RABNTSGSAQWIDI-YZSQISJMSA-N	409.445	3.966	30	40	HHEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)n1	1052525	PYJURCWCTIZJHX-UDWIEESQSA-N	411.443	3.553	30	40	HHEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1	4276274	FMTYAJVROJCCLG-ZIAGYGMSSA-N	403.529	3.539	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N/C(C)=O)NC2=O)ccc1OCc1ccc(F)cc1	4524417	JXBXRFOYKQDCPV-YBFXNURJSA-N	414.458	3.910	30	40	HHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2c(O)ccc3ccccc23)n1	5719596	JUPSWNXHYVWRSO-MFKUBSTISA-N	413.485	3.855	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(Cl)cc1	6787098	IGLAAEFACNLALZ-GROYHEBESA-N	404.919	3.775	30	40	HHEB	
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CCCCC4)o3)cc2)CC1	12421225	JFPNWYMSHAYXNU-UHFFFAOYSA-N	414.531	3.624	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	13003410	BHVUUHASJQFJBT-OAQYLSRUSA-N	424.497	3.683	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)s1	18037460	KVQXJEUTZRACHL-MRXNPFEDSA-N	419.934	3.553	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	35288669	OAJOZEPWYIMXOC-UHFFFAOYSA-N	423.450	3.583	30	40	HHEB	
C[C@H]1CCc2sc(C(=O)N3CSC[C@@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1	65562809	OHAVJSSKKNCFTQ-SUMWQHHRSA-N	411.552	3.898	30	40	HHEB	
N#Cc1ccccc1OCc1ccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)o1	95456366	HTOJCRCTQWZRAI-GOSISDBHSA-N	415.449	3.545	30	40	HHEB	
CCOC(=O)[C@@]1(CCC#N)CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104098565	NCODQPOCODSRBN-TVJQZGFISA-N	403.395	3.698	30	40	HHEB	
CN(CC1CCN(C(=O)c2cccc(C#N)c2)CC1)c1cc(C(F)(F)F)ccn1	1888867025	ACAKVVLYYTZAQB-UHFFFAOYSA-N	402.420	3.961	30	40	HHEB	
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)ccc1O	677889	SIKVHNWRWQWVEE-KRWDZBQOSA-N	418.243	3.652	30	40	HHEB	
COc1ccc(CCNc2oc(COc3ccccc3OC)nc2C#N)cc1OC	730250	AVTVSDPMEDXQQS-UHFFFAOYSA-N	409.442	3.806	30	40	HHEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OC(=O)c1ccccc1	979604	WUCYMUBDBVXQDU-HZHRSRAPSA-N	424.478	3.535	30	40	HHEB	
CC1=C(C(=O)c2ccc(Cl)cc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1	5694523	CRAPIWMDTZWTGC-FQEVSTJZSA-N	411.889	3.687	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccncc1)n1nc(C(F)(F)F)nc1N2	7496252	UTWNBXPFQAXWPS-ZBEGNZNMSA-N	401.348	3.701	30	40	HHEB	
N#CCn1c(CNc2ccc3c(c2)OCO3)nc2scc(-c3ccccc3)c2c1=O	9635454	QMAIZUXJMCMTTF-UHFFFAOYSA-N	416.462	3.989	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	19015458	YMVVADWGIOBBLJ-DEOSSOPVSA-N	417.553	3.954	30	40	HHEB	
CC[C@@H](C)Nc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	36627740	PXJQRVSUFSKZHB-OAHLLOKOSA-N	402.520	3.988	30	40	HHEB	
Cc1cccc(C)c1NC(=O)CO/N=C(/N)c1ccc(Oc2ccc(F)cc2)nc1	58050272	NEYMZAFLDZNZAX-UHFFFAOYSA-N	408.433	3.905	30	40	HHEB	
CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1	95939173	GDUABCBXLVHPQK-WBVHZDCISA-N	419.909	3.568	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102571591	FWNBAZWHZFVRPR-SELCWUDQSA-N	420.446	3.541	30	40	HHEB	
CC1(C)C=C(CN2CCOCC2)c2cccc3c2N1C(=O)/C3=N/c1ccc(F)cc1	575473299	WCAFMOKHGVCLSY-YYADALCUSA-N	405.473	3.801	30	40	HHEB	
CN(C)c1ccc([C@@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N2CCCCC2)cc1	1547200907	NVTOTJUCIUFUIX-QEQIRTOISA-N	419.525	3.555	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(Cl)cc1	5576815	JUOPXULQDPTYPQ-WOOAAIBNSA-N	416.880	3.853	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1cccc(OC)c1	6759705	WSCSQBNPKHNUGE-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
C/C(=N\Nc1nncc2ccccc12)c1ccc(S(=O)(=O)NCc2ccco2)cc1	9315493	QRDSGEQEIFFHRG-BUVRLJJBSA-N	421.482	3.537	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)O)cc2)nnc1-c1ccc(OC)cc1	13346784	VIWKEOFGQRKHHF-UHFFFAOYSA-N	424.482	3.569	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(N1)c1ccccc1C2=O	35183269	NMWWWHFZAPVKAZ-LJQANCHMSA-N	415.405	3.620	30	40	HHEB	
CCCCCCCCCC(=O)N1CCNC(=O)[C@H]1CC(=O)Nc1ccc(C)cc1	102084680	VIJHZZMYFICAEU-HXUWFJFHSA-N	401.551	3.791	30	40	HHEB	
CCOc1cc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)ccc1OCc1ccccc1	408732092	RVMOATVEOBZRCT-NRFANRHFSA-N	411.527	3.632	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cccc(C)c2)NC1=O	409251848	QMYUUZOYAXYQRR-MOSHPQCFSA-N	409.511	3.732	30	40	HHEB	
COc1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC	1473727	UGLBFQKZCSJVNN-JMIUGGIZSA-N	404.879	3.795	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccccc1	2447235	PVMBQKYIXUHRRK-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
FC(F)(F)c1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4478049	RBNHNHLKCBPGNR-YDZHTSKRSA-N	405.428	3.537	30	40	HHEB	
Cc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3N3CCOCC3)nc2c1	4849009	CBXZPEVHMNZQNE-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CC[C@H]1CC(=O)N(C)CC#N	5414873	HNFKQHOPLODCEB-GJZGRUSLSA-N	410.440	3.957	30	40	HHEB	biogenic,in-vitro
COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1	5445513	MOKXSCQMTKQAEW-MRXNPFEDSA-N	402.244	3.666	30	40	HHEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ncc(Cl)cc3Cl)o2)cc1	8342032	ASBNNNXKZXPDMX-ZVBGSRNCSA-N	411.270	3.742	30	40	HHEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1Cl)N(C)C	12938392	FUDSSPAICQFQBB-BEFAXECRSA-N	423.904	3.778	30	40	HHEB	
CC[C@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	14729800	PPHOPISPXVBLJN-AWEZNQCLSA-N	422.533	3.756	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)cc1	19770140	RWXXNOBIUKOFAW-SBUREZEXSA-N	419.477	3.935	30	40	HHEB	
CNC1=C(N(Cc2ccc(Cl)c(Cl)c2)C(C)=O)C(=O)c2ccccc2C1=O	20445323	PPMITYXUFZYPTA-UHFFFAOYSA-N	403.265	3.852	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(C(=O)O)cc1)c1c(O)n[nH]c1N2	102047740	IZEYELHDJDKOGN-LRDDRELGSA-N	407.451	3.833	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1C	102806327	FXJKDLDXOVGMBW-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
CCOc1c(Br)cc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O	409353674	PJBUIMXSAUXIML-UHFFFAOYSA-N	422.666	3.799	30	40	HHEB	
CCCCc1ncc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)[nH]1	585294426	RDKXVKYGSJDHIH-SFHVURJKSA-N	407.547	4.556	30	40	HHEB	
CC(C)(C)OC(=O)N1CCC[C@@H](c2cccc(C#Cc3cnn4cccnc34)n2)C1	2037844029	LCIQQGZUFKRNJD-GOSISDBHSA-N	403.486	3.639	30	40	HHEB	
COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2ccccc2)cc1OC	2260537	IAYPTIZHXYIFHT-UHFFFAOYSA-N	405.458	3.640	30	40	HHEB	
O=C(O)c1ccc(NC(=O)C(F)(F)[C@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	3050027	YMTJDUWSNYIWMG-LBPRGKRZSA-N	411.176	3.518	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	12080427	SCCVBVDBZZPXOQ-XZHYIPMRSA-N	420.943	3.564	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OC	27570267	CNXMEUZFQWUKLZ-YBEGLDIGSA-N	424.840	3.865	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1ccc(CC)cc1	32776972	OVNZYKAUGKQRCZ-UHFFFAOYSA-N	413.591	3.786	30	40	HHEB	
CCCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	38141546	HQTLCVCYBDIKNX-LJQANCHMSA-N	423.561	3.892	30	40	HHEB	
Cc1nc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)sc1SCC#N	44789356	BTRRBIWWWIOHFL-UHFFFAOYSA-N	409.496	3.967	30	40	HHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(C)cc3)ccc2s1	46058582	QGAGCCCAKRNNAS-UHFFFAOYSA-N	400.525	3.951	30	40	HHEB	
CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)cc1	102374286	FZJMWWRESAYDCF-MOBKVPTQSA-N	422.525	3.847	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O	408874016	YPMIIGFNSXOIOA-LGMDPLHJSA-N	408.841	3.581	30	40	HHEB	
COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1	1060240	MSOOJAGDHLYXSV-NRFANRHFSA-N	418.493	3.958	30	40	HHEB	
CC(=O)C1=C(c2ccc(F)cc2)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1	4518267	MQYXODNVBABKOM-UHFFFAOYSA-N	408.458	3.941	30	40	HHEB	
COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(C)cc1	4670374	GGKKGQNQLVQCNO-LSFURLLWSA-N	401.264	3.819	30	40	HHEB	
C=CCNc1nn(-c2nc(C)cc(C)n2)c2c1C(=O)C[C@@H](c1ccccc1OC)C2	9938775	LNAZIMIHFBLBFP-INIZCTEOSA-N	403.486	3.798	30	40	HHEB	
Cc1[nH]nc(O)c1C(c1ccc(OCc2ccccc2C#N)cc1)c1c(O)n[nH]c1C	14134615	ZVRYQDTVUARYSL-UHFFFAOYSA-N	415.453	3.792	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN(C)C)o1	20150104	ILFVOLLIHULDQE-FQEVSTJZSA-N	408.454	3.864	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2cccc(NC(=O)c3ccccc3Cl)c2)C(=O)O1	28605428	KAJDUDQVSRLDSF-SQUSKLHYSA-N	409.825	3.821	30	40	HHEB	
C=CCn1c(S)nc2cc(C(=O)N[C@H](C)Cc3ccccc3Cl)ccc2c1=O	40112081	UDVFOVPNPLUOAO-CYBMUJFWSA-N	413.930	3.886	30	40	HHEB	
C[C@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1	40130318	KMWBLDOJZWEMAL-LBPRGKRZSA-N	411.310	3.657	30	40	HHEB	
N#Cc1cnn(-c2ccc(C(=O)OCc3csc(Br)c3)cc2)c1N	52135071	MZTRCDGVCQUKLJ-UHFFFAOYSA-N	403.261	3.507	30	40	HHEB	
C[C@H](/C(O)=N/c1ccc2[nH]c(=O)[nH]c2c1)N(C)Cc1ccccc1N1CCCCC1	82102122	QHCDWAORAVVYMJ-MRXNPFEDSA-N	407.518	3.955	30	40	HHEB	
N#Cc1cccnc1OC1CCN(C(=O)CSc2nc3ccccc3s2)CC1	96119258	XCIQAGUNGHOLHD-UHFFFAOYSA-N	410.524	3.725	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)cc1	226668900	PMMUZWPMXGIBDA-SUQLMFPGSA-N	423.472	3.524	30	40	HHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O	409010321	CBQAGAHHRQZSFB-HVISPHDBSA-N	412.467	3.781	30	40	HHEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(C#N)cc2)cc1	3222358	AJKOFXPLNHYKOE-UHFFFAOYSA-N	421.478	3.644	30	40	HHEB	
C=CCn1c(SCC(=O)NC2CC2)nc2scc(-c3ccc(C)cc3)c2c1=O	3277629	SMKMEVTYBXZKGC-UHFFFAOYSA-N	411.552	3.990	30	40	HHEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)cc2)c2cc(Br)ccc21	9434461	NBJSOMGYTREWKI-IBGZPJMESA-N	418.674	3.543	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\S(=O)(=O)c1ccc(Cl)s1	9667246	CWABUOSNESLJLF-YJORCELZSA-N	414.917	3.842	30	40	HHEB	
CN1C(=O)C[C@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1	13423901	KHAOTMYGMSJZTR-GTOLFZDISA-N	417.874	3.628	30	40	HHEB	
CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@]3(C)OC4=C(C[C@H]32)C(=O)C[C@@H](C)O4)C1(C)C	252463687	RGLPHKBIBOUYQQ-CEIRVXGSSA-N	404.503	3.718	30	40	HHEB	biogenic,in-vitro
O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc(O)cc1	408751805	BYRMTYNBABBMHB-VGOFMYFVSA-N	420.244	3.955	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(Br)cc1	2484759	SIOPCGHDKXUKPM-INIZCTEOSA-N	421.316	3.829	30	40	HHEB	
Cc1ccc(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	8367757	MUGUHZPEAJKMFA-QAPVCMJZSA-N	408.457	3.927	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12	32994469	IBCVVLREJSTTMP-ICWJVTAKSA-N	409.964	3.665	30	40	HHEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCC#N	33645503	GKRVHCQBFVFXPT-UATKAOAOSA-N	414.512	3.819	30	40	HHEB	
Cc1cccc(Nc2nnc(SCc3cc(O)n4ncc(C#N)c4n3)s2)c1C	40114183	PVHQDPQIJMQOJG-UHFFFAOYSA-N	409.500	3.811	30	40	HHEB	
Cc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)c1	44791802	JFWVZYJTXZEBKG-UHFFFAOYSA-N	419.506	3.895	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccccc1Cl	408537839	XPJNUXQMGHIMLB-GFCCVEGCSA-N	420.650	3.704	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	2133808	MRLMTFCKEMNXJO-XSFVSMFZSA-N	403.460	3.616	30	40	HHEB	
CCc1n[n+]([C@@H](Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)c(CC)n1N	2204423	QSAVHNSRXWHDGB-KRWDZBQOSA-N	400.330	3.509	30	40	HHEB	
Cc1ccc2c(c1)CCCN2CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1	8194102	VRJLZAOQMKJBMS-HXUWFJFHSA-N	406.530	3.855	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(NC[C@@H](c3ccccc3)N3CCOCC3)o2)cc1	27748844	QKVZUKFPOHLILJ-NRFANRHFSA-N	404.470	3.707	30	40	HHEB	
CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=N[C@@H](c4ccccc4Cl)NN32)cc1	32818809	OULVUZNVEYEONB-FGZHOGPDSA-N	421.932	3.932	30	40	HHEB	
Cc1cc2cc(C#N)c(SCC(=O)NCc3ccc4c(c3)OCO4)nc2cc1C	35291655	DHHVISGSZRHCKW-UHFFFAOYSA-N	405.479	3.861	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C	37171554	MNMAMLYRQGQYKT-QHCPKHFHSA-N	423.538	3.652	30	40	HHEB	
N#Cc1ccc([C@@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	102760970	ZFOQTPPUNPWYRD-DNVJHFABSA-N	409.445	3.605	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1	102804844	XRXCQHHDHYDLLT-WOOAAIBNSA-N	406.463	3.774	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2Cl)cc1	103298612	RKZXSJVRUZVFFT-XLNRJJMWSA-N	409.870	3.544	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242722851	XXBYXBGOILPLRX-XUVXKRRUSA-N	405.903	3.835	30	40	HHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1Cl	408876925	OVEAJAYIBAAMIR-RAXLEYEMSA-N	400.793	3.710	30	40	HHEB	
C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1OC	409404773	RABNTSGSAQWIDI-UHFFFAOYSA-N	409.445	3.966	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nc2sc(CC)cc2c1=O	2622772	LMZYCCZPWLFKHF-UHFFFAOYSA-N	424.551	3.815	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1[N+](=O)[O-]	4189619	FFCUXHPVMCBGKC-UOXRKKOCSA-N	407.426	3.826	30	40	HHEB	
CCN(CCC#N)c1ccc(CNCc2ccccc2CN2CCOCC2)c(C)c1	8726630	MPVUSABGBCVEHD-UHFFFAOYSA-N	406.574	3.857	30	40	HHEB	
COC(=O)c1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)cc1	12390153	NGQHZQFTBUREEW-UGSOOPFHSA-N	422.466	3.897	30	40	HHEB	
COc1c2c(c(C(=O)/C=C/c3cn(C)c4ccccc34)c3c1OCO3)CCN(C)C2	20112966	FQCJANPELUGHCL-CMDGGOBGSA-N	404.466	3.800	30	40	HHEB	biogenic
C=C(C)CN1CCN(c2cc(C)nc3c(C)c(-c4ccc(OC)c(OC)c4)nn23)CC1	23118867	OPCREVNBAUGJBW-UHFFFAOYSA-N	421.545	3.728	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)/N=C(O)/C=C/C2=Cc3cc(Cl)ccc3OC2)cc1	48503086	SQYJLCDJGUIGLY-FPYGCLRLSA-N	400.843	3.889	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)ccc1OCC#N	59135549	NKSKAFKPLRZOKW-QGOAFFKASA-N	405.385	3.963	30	40	HHEB	
CCCCCCCCCn1c(N2C[C@@H](C)C[C@@H](C)C2)nc2c1c(=O)[nH]c(=O)n2C	101462746	ATQKPYPZVKFNNE-CALCHBBNSA-N	403.571	3.656	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1	102576885	CQLOXAKHFMNZFR-VFAFWLKOSA-N	412.964	3.522	30	40	HHEB	
N#Cc1cccc(C(=O)N2CCC3(CC2)OCc2nc(Nc4ccccc4)ncc23)c1	306125109	CHCLYBZVPYVTEN-UHFFFAOYSA-N	411.465	3.754	30	40	HHEB	
Oc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408905084	SUZKCQAJPUUBMN-XDHOZWIPSA-N	408.239	3.584	30	40	HHEB	
Cc1ccc(C)c(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	409354690	BCWIEUMQUUDRNY-UNOMPAQXSA-N	421.478	3.881	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(C)cc2c1=O	641587	LFDXUPQKLXKCKS-UHFFFAOYSA-N	411.552	3.629	30	40	HHEB	
COc1ccc(CCNc2oc(-c3ccc(OC)c(OC)c3)nc2C#N)cc1OC	2367949	JZJQYFKDSLNLCS-UHFFFAOYSA-N	409.442	3.902	30	40	HHEB	
Cc1ccc(NC(=S)N/N=C2\C(=O)Nc3cc(Br)c(C)cc32)cc1	5426572	AMXXAVCBJGRLFU-UHFFFAOYSA-N	403.305	3.709	30	40	HHEB	
C=CCn1cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21	6320084	MJUVTQUBRZJQQF-UYRXBGFRSA-N	417.490	3.667	30	40	HHEB	
C#Cc1cccc(NC(=O)CNC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1	40152002	BBJKGMYYIOKVAI-UHFFFAOYSA-N	406.445	3.647	30	40	HHEB	
C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)C2CCCC2)cc1	98054659	UYSCDJUJLAAKIH-RCCKNPSSSA-N	420.556	3.643	30	40	HHEB	
COCC/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccc[nH]1	103460209	OIMQULZFJAHFPV-DJTJUKJSSA-N	405.321	3.737	30	40	HHEB	
COc1ccc(CCNC(=O)CC(C)(C)CC(=O)Nc2ccc(C#N)cc2)cc1OC	199422866	QZGPBPADCWOYCX-UHFFFAOYSA-N	423.513	3.679	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)o1	1467564	MRSBCQYVWDTQSW-OAQYLSRUSA-N	417.465	3.828	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@@H]1c1ccc(Br)cc1	2487299	VPKFCYCWLNPXJC-IAQYHMDHSA-N	421.316	3.827	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(F)cc1	3405701	BRPATECCXZUKFR-UHFFFAOYSA-N	407.474	3.879	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1	4406225	SMBZXELZRDVSAT-PCFDJQJPSA-N	408.454	3.632	30	40	HHEB	
COc1ccccc1[C@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCC(=O)O	4953158	HNYCFKQIDGSCSH-TWLJRWAQSA-N	421.449	3.538	30	40	HHEB	
Cc1ccc(-c2nc(S[C@@H](C)C(=O)Nc3ccc(F)cc3)[nH]c(=O)c2C#N)cc1	5238317	AOGKZYAWQRAIPD-ZDUSSCGKSA-N	408.458	3.875	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1	6412893	SPDKWZVGDDDITK-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1	7946220	BIPBNWARVQERNZ-BUVRLJJBSA-N	417.494	3.555	30	40	HHEB	
Cc1nnc(Sc2nnc([C@@H](C)N(C)C)n2-c2ccc(Cl)cc2)c(C#N)c1C	12540289	YQEBHIJKZZBCJR-CYBMUJFWSA-N	413.938	3.973	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)c1	20132277	ODVFBCXKYHKPMZ-NRFANRHFSA-N	420.465	3.581	30	40	HHEB	
COc1ccc(/C(N)=N/OCC(=O)Nc2ccccc2-c2ccccc2)cc1OC	32718812	YWUAHRYNORZSFE-UHFFFAOYSA-N	405.454	3.646	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516461	SQKZYCTXWNTZSU-VAMGGRTRSA-N	419.886	3.555	30	40	HHEB	
C/N=C1\S/C(=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)C(=O)N1C	409187455	QNARLDWWCCEESR-ZWAQFXLXSA-N	412.467	3.504	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]3C[C@H]3OC=CC(=O)[C@@]32O)C1	585162564	GGMQMMWXKLUQEJ-HEOGODQMSA-N	400.515	3.704	30	40	HHEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCn1ccc2ccccc21	604418893	MIPRNCUXQGQSCJ-UHFFFAOYSA-N	400.507	3.977	30	40	HHEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1	6576879	KHMOANOOPDOELL-NUJGCVRESA-N	408.502	3.726	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)cc1	8378546	VSQDGYRVCLMUFB-NRFANRHFSA-N	405.450	3.940	30	40	HHEB	
CC(=O)N1CCc2cc(N/N=C3\C(=O)N(c4ccccc4)N=C3c3ccccc3)ccc21	9096873	VDXHDLPMTCUQEO-PNHLSOANSA-N	423.476	3.815	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	32505956	PTZSDQMDYFNUGA-XJUSPUEMSA-N	424.588	3.657	30	40	HHEB	
CCc1cc(N(C)C2CCN(C[C@@H]3CCOC3)CC2)n2c(nc3ccccc32)c1C#N	72301765	DLWKJNROSNCABD-SFHVURJKSA-N	417.557	3.859	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OCCC	409069865	YDEBJIBFGXPPPI-XMHGGMMESA-N	420.465	3.879	30	40	HHEB	
Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ncccc3[N+](=O)[O-])cc2)cc1	409097648	NOXRXCHFTMCFGY-YDZHTSKRSA-N	405.414	3.762	30	40	HHEB	
N#Cc1cc2c(nc1N1C[C@@H]3CN(c4ncccc4C(F)(F)F)C[C@H]3C1)CCCC2	2298071696	ZWJRAHOKXCGNKO-IAGOWNOFSA-N	413.447	3.818	30	40	HHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(OCC(=O)Nc2ccccc2)cc1	13914610	BYYYKDJBTVIGFC-MFKUBSTISA-N	412.449	3.605	30	40	HHEB	
Cc1ccccc1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@H]21	32506642	VQXKLHDAYYRDFE-ZEYQEJGOSA-N	406.573	3.567	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N/c3ccccc3C)c3ccccc32)CC1	102806178	HWFPIQJYKRRXHM-YYDJUVGSSA-N	405.498	3.695	30	40	HHEB	
Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(C(=O)O)c2)c2ccccc2)cc1	4571206	UCCKADKQVQEAFZ-UHFFFAOYSA-N	410.451	3.646	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(F)cc1	4717921	QYLGFGXBFNFZNH-NPPFBWRTSA-N	407.441	3.619	30	40	HHEB	
N#Cc1ccccc1OCC(=O)Nc1ccnn1Cc1ccc(Br)cc1	7923358	YKLKMMYAMCSIBL-UHFFFAOYSA-N	411.259	3.583	30	40	HHEB	
N#CCCn1c(S[C@H](C(=O)N2CCOCC2)c2ccccc2)nc2ccccc21	12628121	ABYIYWPDUDSZKS-FQEVSTJZSA-N	406.511	3.642	30	40	HHEB	
O=C(O)c1ccc(NS(=O)(=O)c2ccc(C(=O)/C=C/c3cccc(O)c3)cc2)cc1	13362281	IUTUMVHAYQIDMV-YIXHJXPBSA-N	423.446	3.787	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	16384689	YXCVWAPAWJPSSC-WSVATBPTSA-N	407.611	3.786	30	40	HHEB	
CCOc1ccc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC	85409100	SGDZPIVDNHXHKS-SFHVURJKSA-N	404.426	3.516	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305676	RXRMASMNFAQLSS-JDGZLABWSA-N	406.573	3.567	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408537261	UUQLBTHVRRUACN-CQSZACIVSA-N	420.650	3.704	30	40	HHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	409284810	RUACSRRKMWTMPS-UHFFFAOYSA-N	422.441	3.949	30	40	HHEB	
Clc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1	4179525	LBPOUWBICNRLLD-HYARGMPZSA-N	409.881	3.551	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCc3ccc(OC)cc3)CC2)nc2ccccc21	12116469	XZBMRRQYZKMLGQ-UHFFFAOYSA-N	404.514	3.764	30	40	HHEB	
CCOC(=O)Cn1/c(=N/N=C(/C)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)ccc21	13213346	ULRZNFFEHNKEAX-BSAOKDSKSA-N	422.850	3.745	30	40	HHEB	
C=CCN(Cc1ccc(Br)s1)Cc1nc2ccccc2c(=O)n1C	14094288	ONCAXKYAPPYUIX-UHFFFAOYSA-N	404.333	3.946	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccncc1)c1ccc([N+](=O)[O-])cc1	59566488	AVTPOGSVVMEQMK-VAHWYXDJSA-N	415.453	3.757	30	40	HHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59862903	NMRMMCZURGCYED-KPIXLITHSA-N	403.519	3.727	30	40	HHEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1	102750571	DRIPKEYYPUUHGC-LFVOPCPISA-N	424.453	3.913	30	40	HHEB	
CCc1ccccc1N=C[C@H]1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	408537709	WSFBMQUACZPLJA-HNNXBMFYSA-N	403.360	3.869	30	40	HHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1	408709143	OXUYGMCTYDKJBD-UHFFFAOYSA-N	409.530	3.950	30	40	HHEB	
N#CCc1ccc(NC(=O)c2cc(Cl)cc(I)c2O)cc1	813250	QBQPEWXZDKCWIA-UHFFFAOYSA-N	412.614	3.969	30	40	HHEB	
CC(C)CN(CC(C)C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1	4523903	XSRIIEQWKVLDBR-RGVLZGJSSA-N	422.507	3.937	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3ncnn32)cc1OCc1ccccc1	12348226	OTDSUTZSJDTDPJ-QFIPXVFZSA-N	402.454	3.888	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)N[C@H](c1ccc2c(c1)OCCCO2)C(C)C	12943079	UKXZKCAYJDUEIE-FQEVSTJZSA-N	416.547	3.539	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@@H]2C)c1C#N	22005961	MLDPTQXFSUXVHH-AHIWAGSCSA-N	401.532	3.793	30	40	HHEB	
CC(C)(C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409404333	KMSISWYNEDIGIU-MGBSGCIJSA-N	417.303	3.767	30	40	HHEB	
Cc1ccccc1N(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccccc1	879025	HCLRYOKQGMBEFE-UHFFFAOYSA-N	419.506	3.895	30	40	HHEB	
C=C(C)CN1C(=O)[C@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21	1320645	XRAXTILJVZJQIM-FQEVSTJZSA-N	400.272	3.832	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccs1	6785063	FMFSCUMSIHNYPZ-SELCWUDQSA-N	402.516	3.803	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(F)cc1	6785168	UVWTWBNDKBMVHP-SELCWUDQSA-N	402.491	3.651	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)CCc3ccccn3)c(=O)oc2c1	8993300	GTJKJBGXZQKIHE-UHFFFAOYSA-N	406.482	3.695	30	40	HHEB	
Cn1c(SCC(=O)NCCC#N)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2	12761622	RCILGAPPTDFXIU-AWEZNQCLSA-N	417.604	3.817	30	40	HHEB	
COc1ccc2cc(CN(C)C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)ccc2c1	12856996	VENVWTVHXAUAOC-UHFFFAOYSA-N	403.482	3.616	30	40	HHEB	
COc1ccc(C(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1OC	35291986	GBOGGMKUPZILRP-UHFFFAOYSA-N	404.470	3.582	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)cc1)S(=O)(=O)c1ccccc1	260566763	XLHHCWIMKVANHY-RRPUWOKSSA-N	424.566	3.982	30	40	HHEB	
O=C1ON=C(c2ccccc2)/C1=C\c1cccc(OS(=O)(=O)c2ccccc2)c1	409080749	OBQNPUUCTNYQTQ-HMMYKYKNSA-N	405.431	3.799	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1cccc(Br)c1	2463617	RQYHRXGJSUTFGM-ABAIWWIYSA-N	421.316	3.827	30	40	HHEB	
COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)C(C)(C)C)[C@@H]1c1ccco1	5093893	BVOOUEWQWSAGKB-KTIHBUSBSA-N	404.466	3.946	30	40	HHEB	
C[C@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2ccccn2)c1	6831256	IVXLYRZRJSUCRG-JXFKEZNVSA-N	417.490	3.712	30	40	HHEB	
Cn1c(Cl)c(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)c2ccccc21	9367957	FUHLQJYDPNLTML-YSURURNPSA-N	421.913	3.988	30	40	HHEB	
O=C(NC1(C#Cc2nccs2)CCCCC1)C1CCN(CCc2ccccn2)CC1	12234112	SVGQZNDVYSCBEV-UHFFFAOYSA-N	422.598	3.663	30	40	HHEB	
N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccccc2F)CC1	12418811	AUDHJLKQOSAGRY-BQYQJAHWSA-N	408.458	3.880	30	40	HHEB	
CCOC(=O)COc1ccccc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O	15225514	PDXQLZUYDARIDG-GZTJUZNOSA-N	400.431	3.659	30	40	HHEB	
C=CCn1c(S[C@H](C(=O)OC)c2cccnc2)nc2cc(Cl)ccc2c1=O	89396388	JGFAFBWOHMSAJX-INIZCTEOSA-N	401.875	3.637	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)[C@@H](c1ccc(Cl)cc1Cl)c1c([nH]c(=O)[nH]c1=O)N2	100130189	MCRCXKMTSFNIRE-CYBMUJFWSA-N	406.269	3.571	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1	102879432	BLNSJFQATRYDIB-WMZGQSCCSA-N	407.466	3.604	30	40	HHEB	
CCOc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1	408762165	JNVSNJYPJGENGK-KEBDBYFISA-N	408.321	3.594	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(C(=O)O)cc1	408961130	AITYSOSRLAZXTC-YRXZHPSBSA-N	413.411	3.623	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-]	409284723	VNQHDSDTLXYWTE-UHFFFAOYSA-N	401.220	3.512	30	40	HHEB	
O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	409290844	NKPVAMSXNJLXTE-UHFFFAOYSA-N	420.425	3.963	30	40	HHEB	
Cc1c(CCOC(=O)c2cccc([N+](=O)[O-])c2)sc[n+]1CC(=O)c1ccccc1	2064433	IRXQMFHKFIGUGJ-UHFFFAOYSA-N	411.459	3.535	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cnccn1	2265675	SOIXDDMZTHOVJQ-UHFFFAOYSA-N	400.895	3.614	30	40	HHEB	
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	4818987	HWSWHKDGQZHUPT-BPXMGGHNSA-N	413.452	3.970	30	40	HHEB	
CO/N=C(/CNS(=O)(=O)c1cccc(Cl)c1Cl)c1ccc(Cl)cc1	5719839	HWTSZXHSZWTQHV-MOSHPQCFSA-N	407.706	3.976	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccccc2)[C@@H]1c1ccco1)c1ccc2c(c1)OCCO2	6188307	GYIAZGCBBBXMPS-OAQYLSRUSA-N	417.417	3.829	30	40	HHEB	
CCc1ccc(S(=O)(=O)/N=C2\S/C(=C\c3cccs3)C(=O)N2CC)cc1	13843780	RAELYXDSJSUXQF-CEVXTBJXSA-N	406.554	3.992	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015298	JGYJAICSAIUILO-NHCUHLMSSA-N	424.566	3.610	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(NC[C@H](c3ccccc3)N3CCOCC3)o2)cc1	27748834	QKVZUKFPOHLILJ-OAQYLSRUSA-N	404.470	3.707	30	40	HHEB	
Cc1ccc(NC(=O)C(=O)[C@@H]2C(=O)C3=C(CC2(C)C)N[C@@H]2C=CC=C[C@@H]2S3)c(C)c1	31842113	HTTONUYUSXNQTO-NEWSRXKRSA-N	422.550	3.837	30	40	HHEB	
COc1cc(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(OC)c1OC	32905212	GOEZJCBPXKXGCO-UHFFFAOYSA-N	402.450	3.688	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1	101315548	HGTSHSMNNIXMTE-XOJPMGEXSA-N	422.481	3.935	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cccs1	102713202	IZIQOBBFXRACGI-GHNGSUTGSA-N	401.484	3.523	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(F)cc1	102928227	DJLZFBKBCREURD-YDJIHCHBSA-N	413.445	3.601	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1NC(=O)c1ccccc1O	5517601	CEAIBUHGRHYYBL-UHFFFAOYSA-N	415.449	3.813	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1C	6792643	BYQNOQCHPODXNL-UHFFFAOYSA-N	411.458	3.839	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)Nc1cccc(Cl)c1C	13016370	QBSFLNPKOHGNLI-JOCHJYFZSA-N	409.873	3.752	30	40	HHEB	
O/C(CN1CCCN(c2ccccn2)CC1)=N\c1nnc(C2CCCCC2)s1	19656699	RRFLGGGRYPQUCE-UHFFFAOYSA-N	400.552	3.781	30	40	HHEB	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)Nc4ccccc4C(=O)N3[C@H]1N(C(C)=O)c1ccccc12	40412349	TXNJQKDZOVFCAQ-XRODADMRSA-N	415.493	3.696	30	40	HHEB	biogenic
COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	409045686	HDAJPUNCVUAUQM-BUVXCIDJSA-N	408.457	3.921	30	40	HHEB	
N#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21	409376363	AEYIUSFEPVCKHG-GZTJUZNOSA-N	420.881	3.650	30	40	HHEB	
O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)Nc2cc(Cl)cc(Cl)c21	2222187	AZPAAXYULBUSAM-VUQTYRPGSA-N	406.221	3.534	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1	4718086	ZDXCZXCZJTWWRN-BXTJHSDWSA-N	413.470	3.681	30	40	HHEB	
CC[C@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12	12569467	YKGMGJBUSGBERX-QTUOYIBBSA-N	422.510	3.597	30	40	HHEB	
C=CCNC(=O)[C@@H](C)Sc1nnc(-c2ccc(OC)cc2)n1-c1ccc(OC)cc1	16865090	MMQNXZYOGBGSCF-OAHLLOKOSA-N	424.526	3.734	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OC	30494826	MHIYKOVYLRLIIQ-UHFFFAOYSA-N	402.881	3.695	30	40	HHEB	
C[C@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	40123035	WOTDGVYBESDRGN-MRXNPFEDSA-N	402.458	3.519	30	40	HHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(C)cc2)C(=O)C(=O)N1c1cc(C)on1	102805541	BAZKEVHFXZMCLD-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102863044	MWMWNDJSUZAYMO-JBCNATCCSA-N	401.466	3.704	30	40	HHEB	
CN(C)c1ccc(C=Nn2c(O)nc3ccccc3c2=O)c(OCc2ccccc2)c1	409360385	PMEBOENZQIAUTP-UHFFFAOYSA-N	414.465	3.629	30	40	HHEB	
COc1ccc(/C=N/n2cnc3c([nH]c4ccc(F)cc43)c2=O)cc1CN1CCCC1	2413571	CLOIWLHDQFHECW-RPPGKUMJSA-N	419.460	3.504	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)CCSc3ccc(F)cc3)c2C#N)C1	4496854	FWGSQRSILZJUOR-UHFFFAOYSA-N	403.504	3.784	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1	5241635	CQLOXAKHFMNZFR-SKOAFDGASA-N	412.964	3.522	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	6720094	IZMGQBARCXJMRY-IBGZPJMESA-N	404.378	3.966	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Oc3ccccc3C#N)cc2)cc1	15657007	VDFGAPSEIVZKFM-UHFFFAOYSA-N	406.463	3.911	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccco2)cc1OC	18200511	GKDMJZBIXNZDMX-BLVKFPJESA-N	407.426	3.684	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2C[C@H]2C)C1	19463054	VZAXKGDXYWUBRC-RTGAMMJTSA-N	417.553	3.858	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc([N+](=O)[O-])c(C)c3)n2)n[nH]c1=S	24831437	SPTZUKXLLKVRSN-UHFFFAOYSA-N	416.488	3.643	30	40	HHEB	
N#Cc1c(NC(=O)COc2ccc(Cl)cc2-n2cnnc2)sc2c1CCCC2	32646772	MAWPSHNWTXLTJZ-UHFFFAOYSA-N	413.890	3.750	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)C2CC2)C1	72391176	UEHLEVXZJNLGRV-RUZDIDTESA-N	403.526	3.612	30	40	HHEB	
CN1C(=O)[C@@H](NC(=O)Nc2ccc(C#N)cc2)N=C(c2ccccc2)c2ccccc21	95929343	YZCOOHWDLNDQDA-JOCHJYFZSA-N	409.449	3.520	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409229243	LZTMBIOAUOJQFZ-LDADJPATSA-N	410.857	3.844	30	40	HHEB	
Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@@H]3C2=O)cc1	5296086	FGUGHJWIDXEWAP-ZRBLBEILSA-N	409.445	3.918	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN(C)C)o1	5595838	MHHVZWBXKHQIEI-GHNGSUTGSA-N	402.878	3.615	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N/c1nnc(CC)s1	6081350	KWZNMYIOBQPOCD-UQOBALEFSA-N	401.473	3.799	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	6455093	GELMCNLCBXNGOX-VQIMIIECSA-N	414.575	3.851	30	40	HHEB	
COc1cccc(Nc2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)s2)c1	6784855	AUPFRMXHNLYWAE-XIKOKIGWSA-N	405.549	3.825	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC#N)c(Cl)c1	19898366	RSXCRWLTEHTSBP-LJQANCHMSA-N	420.852	3.984	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	33936462	JCPUYIVWTASPNE-HEFCMCLBSA-N	411.498	3.561	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102603640	RYOPTZALMQUEPU-WOOAAIBNSA-N	422.368	3.949	30	40	HHEB	
CCCN(C)C[C@@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	106922519	HOBKPAAZXPEGQH-SJORKVTESA-N	402.608	3.879	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1	257216871	CWLKIBWUJHGMOD-CVDCTZTESA-N	417.553	3.858	30	40	HHEB	
COc1ccc(OCc2cc(/C=N/n3c(S)nnc3C(F)F)ccc2OC)cc1	2791249	PLTVCOBYTGKSBL-LSHDLFTRSA-N	420.441	3.983	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@@H]1c1ccco1	5345121	PGHDKBPINCWGCE-LJQANCHMSA-N	415.453	3.838	30	40	HHEB	
COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cccc(C#N)c2)cc1	6146421	RCSHIBKOJYDKCG-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccccc3)c2C#N)C1	10218308	GXRSMFQVDBQSQQ-AWEZNQCLSA-N	402.541	3.937	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc(NCc3ccco3)s2)sc2c1CCC2	13127936	NIMIIURZKJFRDO-UHFFFAOYSA-N	417.541	3.896	30	40	HHEB	
N#Cc1c(NC(=O)CN2C(=O)COc3ccc(Cl)cc32)sc2c1CCCC2	13945546	IXEBJTIRSZVTME-UHFFFAOYSA-N	401.875	3.516	30	40	HHEB	
O=C(OCCC#Cc1ccc(CN2CCOCC2)cc1)[C@@H]1C[C@@H]1c1ccc(F)cc1	89787710	ITRCUOSUOFMJGK-DNQXCXABSA-N	407.485	3.746	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1F	102506493	KIWMKWFXPQONNA-JBCNATCCSA-N	422.456	3.945	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102800567	PIKCFJVHRQRYPM-LFVOPCPISA-N	424.409	3.528	30	40	HHEB	
CCn1c(N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)nc2ccccc21	408692164	FZKPXYJMODDSJX-GIJQJNRQSA-N	404.224	3.879	30	40	HHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCC3)c3ccccc23)C1=O	409127218	DAXJGWOURCFNFB-UYRXBGFRSA-N	409.511	3.876	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccc(C)cc2c1=O	853903	OAQKPGQFEZQLPO-HXUWFJFHSA-N	407.466	3.878	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4ccccc4)nn32)c1	950977	NGGOVNZCZMIVPT-OAQYLSRUSA-N	402.454	3.984	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3ccc(C)cc3C)nnc12	3224215	SAPZKMXPFYSGSS-UHFFFAOYSA-N	419.510	3.578	30	40	HHEB	
C[C@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)C1	4980346	LYSPEWAQMDSEGE-BXPXOOBPSA-N	410.495	3.671	30	40	HHEB	
N#Cc1ccc(COC(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)cc1	6590914	ZYILZHVMPMHRMN-UHFFFAOYSA-N	400.221	3.768	30	40	HHEB	
C/N=C1\S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1/N=C/c1cccs1	6597781	PBROJTJDTNHIPA-FWHSBONLSA-N	400.529	3.657	30	40	HHEB	
C=CCNc1nc(C(=O)OCC(=O)c2ccc(CNC(=O)C(C)(C)C)s2)cs1	7813710	QFOMLNCTASTADY-UHFFFAOYSA-N	421.544	3.505	30	40	HHEB	
N#CCc1ccc(NC(=O)Cn2cnc3scc(-c4cccs4)c3c2=O)cc1	8316517	VTBSHKVHFSWGAK-UHFFFAOYSA-N	406.492	3.891	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccnc2)cc1	13162820	FDULJJSNBPJMRU-IBGZPJMESA-N	405.410	3.560	30	40	HHEB	
N#CCOc1ccccc1C1=NO[C@]2(C(=O)Nc3ccccc32)[C@H]1C(=O)c1ccccc1	13591838	PQYTZKZEVIYKPE-BWKNWUBXSA-N	423.428	3.670	30	40	HHEB	
CN(C(=O)C1CCN(c2ccc(C#N)cn2)CC1)[C@H](c1ccccc1)c1ccccn1	40134805	OJVYPWYMXGCBIL-XMMPIXPASA-N	411.509	3.813	30	40	HHEB	
C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(Cl)cc1	1441716	LPOLLOWIBYBFPX-KRWDZBQOSA-N	417.893	3.996	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](CC)C(=O)N2[C@@H]1c1ccc(OCC)cc1	2172163	DIPYKYCJHOHRCQ-FUHWJXTLSA-N	400.500	3.853	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1	2704542	OYACQLJQGRMGBT-FQEVSTJZSA-N	409.413	3.689	30	40	HHEB	
N#CC1(NC(=O)COc2ccc(Br)cc2Br)CCCCC1	3424139	NCGUSUYHWYCWGA-UHFFFAOYSA-N	416.113	3.933	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN(C)C)cc1	6160893	GIHLDWYDEMQCEZ-MOBKVPTQSA-N	422.525	3.766	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1cccnc1	8471305	GIPIVEUVBAJQBW-UHFFFAOYSA-N	405.405	3.674	30	40	HHEB	
Oc1c(Cl)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl	9347887	OFLVYKGURBDSNL-SRZZPIQSSA-N	422.320	3.530	30	40	HHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c(OC)c1	12409122	IVVCTVIXEQIJBU-WLRWDXFRSA-N	408.414	3.659	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(OC)cc1	12654723	YQGPGAZIENBLHI-UHFFFAOYSA-N	419.890	3.776	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(=O)O)c3)N=C2C)cc1OCC	13914476	ZSEDFLJSMSUZIL-XDHOZWIPSA-N	404.422	3.602	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)cc1C	18182092	NSPLCTRQANGMLU-NRFANRHFSA-N	415.449	3.572	30	40	HHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN(C)C)[C@H]3c3ccco3)oc12	20219427	XYWRGUTVPXKZIH-IBGZPJMESA-N	424.453	3.564	30	40	HHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSCCO	95680371	WKAQQKOGFMXBAK-JZTHCNPZSA-N	406.588	3.544	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224789582	UVPYNJPXMKKXRA-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
CCN(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1	226048803	KDSGITXDLLPIDR-UHFFFAOYSA-N	417.918	3.544	30	40	HHEB	
CN1C(=O)/C(=C/c2ccc(Br)o2)S/C1=N/c1ccc(C(=O)O)cc1	408795408	LBHOYIMOWJWMBP-QKQCCSLKSA-N	407.245	3.974	30	40	HHEB	
C[C@@H](Cc1ccccc1C(F)(F)F)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1	557848068	CGORKPDWKNPLJZ-LBPRGKRZSA-N	400.397	3.968	30	40	HHEB	
Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN1/C=C/C(=O)C(F)(F)F	4119724	MTYLHCVKAXBXES-STMXVASLSA-N	405.214	3.806	30	40	HHEB	
CCCN1CCCc2cc(CCNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)ccc21	11613011	NAZVYVGEEBQJAK-UHFFFAOYSA-N	424.932	3.672	30	40	HHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H](O)c3ccccc3)c(C)c12	13626624	REHAELGMWIKJKD-HXUWFJFHSA-N	421.493	3.757	30	40	HHEB	
CCN(CC)C(=O)CSc1nnc(SCc2cn3ccccc3c2C#N)s1	32874008	XUIPKTLTRSKAPN-UHFFFAOYSA-N	417.585	3.915	30	40	HHEB	
O=C1N/C(=N\c2ccccc2)S/C1=C\c1cc(Br)cc([N+](=O)[O-])c1O	33623353	IMJONZJKNVNPHQ-QPEQYQDCSA-N	420.244	3.955	30	40	HHEB	
N#Cc1cccc(C(=O)Nc2cc(-c3ccc(I)cc3)[nH]n2)c1	72275202	NNJNRMPUPSFIPQ-UHFFFAOYSA-N	414.206	3.805	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973624	XYWAMDDIOBMQJF-WMUNDEBQSA-N	402.472	3.673	30	40	HHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(F)cc1	102858376	DYTQUMPQKXTWAN-YDJIHCHBSA-N	411.429	3.892	30	40	HHEB	
NS(=O)(=O)c1ccc(NN=Cc2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1	250001487	QHNGQEPQSZRBQR-UHFFFAOYSA-N	420.834	3.602	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1-c1ccc(OC)cc1	813798	NLLNYJDZZNLMJD-UHFFFAOYSA-N	401.517	3.635	30	40	HHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12	2389151	LGYPLDBABIVDLZ-UVHMKAGCSA-N	418.476	3.964	30	40	HHEB	
N#Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)sc2c1CCCC2	3187578	NNXBEJNXLKDNJY-UHFFFAOYSA-N	415.540	3.535	30	40	HHEB	
COc1ccc(N2C(=O)NC(=O)[C@H](/C=N/c3ccc(Cl)cc3Cl)C2=O)cc1	4738590	SHQVXRALCRDRFH-UWPAOYMWSA-N	406.225	3.604	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N/OC(=O)c1cccc([N+](=O)[O-])c1)CC2	8115808	FKLKRRFFAIKHOV-XMHGGMMESA-N	405.204	3.873	30	40	HHEB	
C=CCOc1c(Cl)cc(CNn2c(-c3ccncc3)n[nH]c2=S)cc1OC	8470169	BVRKCTUQTUWZQC-UHFFFAOYSA-N	403.895	3.973	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)c(F)c1	8810490	GTMDVVDFMCXDNS-UHFFFAOYSA-N	403.262	3.849	30	40	HHEB	
COC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O	9423836	ZLNSABAMNCHFAL-AWQFTUOYSA-N	407.422	3.663	30	40	HHEB	
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccccc3F)c2)cc1	15030371	RYNDUCIWGSEFNC-UHFFFAOYSA-N	409.442	3.945	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)ccc2C)CC1=O	16903591	PNMOONNAJHXUDH-WOJBJXKFSA-N	419.525	3.595	30	40	HHEB	
N#Cc1nc(/C=C/c2ccccc2Cl)oc1N1CCN(C(=O)c2ccco2)CC1	21799636	LKEKYXDXFRZVTP-BQYQJAHWSA-N	408.845	3.925	30	40	HHEB	
C#CCN(C[C@@H]1CCCO1)C(=O)N[C@H](C)c1cccc(NC(=O)c2ccccc2)c1	72268209	TUEIOLHUQXQLOF-GCJKJVERSA-N	405.498	3.824	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1	102727758	DPKWRJFSNQMUEZ-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
COC(=O)C1=C(N)N(c2ccc(C)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1	1060237	MSOOJAGDHLYXSV-OAQYLSRUSA-N	418.493	3.958	30	40	HHEB	
Cc1cc(C)nc(/N=C(/NC(=O)C(F)(F)F)Nc2ccc(Br)cc2)n1	2296151	OSBYAYHTECXFNK-UHFFFAOYSA-N	416.201	3.634	30	40	HHEB	
C=CCOc1ccc(Br)cc1[C@@H](c1c(O)n[nH]c1C)c1c(C)n[nH]c1O	6300067	WXRVSVHMLJABRF-UHFFFAOYSA-N	419.279	3.668	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)c1cc(C)n(-c2ccc(C(=O)OC)cc2)c1C	9128186	YVAWRVMSEATGDZ-UHFFFAOYSA-N	424.526	3.942	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@H](O)c3ccccc3)c(=O)oc2c1	13625476	LARQIYLLZNXQFO-QFIPXVFZSA-N	421.493	3.839	30	40	HHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1	13690575	YMUFBTZSGVYLAV-IBGZPJMESA-N	422.872	3.853	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1	20130003	VYYWZCRPHZRSAB-HXUWFJFHSA-N	423.469	3.515	30	40	HHEB	
Cc1cccc(OCc2nnc(SCC(=O)[C@H](C#N)c3nc(C)cs3)o2)c1	23326837	BYFMTNVGXPJRPA-AWEZNQCLSA-N	400.485	3.691	30	40	HHEB	
CC(C)c1ccc(-n2cnnc2SCC(=O)N[C@@H](C#N)Cc2ccccc2)cc1	58162974	KSFZBZSBJABFPX-LJQANCHMSA-N	405.527	3.734	30	40	HHEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S/C1=N/c1ccc2c(c1)OCO2	96737101	PUJSMRIPTSOWRE-QKDOTCOFSA-N	417.874	3.659	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F	102504076	CSJDNABANVFQHY-NHFXJNLRSA-N	408.429	3.555	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@H](C)[C@@H](c3cc(OC)ccc3OC)N2)c1	103540692	DGORHNKKUOXTDZ-XEXJDWQYSA-N	400.475	3.963	30	40	HHEB	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(O)c(O)c2)C(=O)C1	105406021	PEHXFIJVMHMFMH-IBGZPJMESA-N	400.471	3.957	30	40	HHEB	
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C[C@H](C)O1	226362835	YIYXSRWSOOPDTH-GJZGRUSLSA-N	404.426	3.723	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O	409137954	YSKOVQPSLZVTQQ-XDHOZWIPSA-N	403.438	3.615	30	40	HHEB	
C/N=c1\scc(-c2ccc(Br)s2)n1/N=C1/C(=O)Nc2ccccc21	3224165	ZJEWYBIEPSZUJW-VLGSPTGOSA-N	419.329	3.776	30	40	HHEB	
C=CCNC(=O)[C@@H](C)Sc1nnc(Nc2ccc(OC(F)(F)F)cc2)s1	7189970	WZCFIPQHQSIXAS-SECBINFHSA-N	404.439	3.963	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc21	9171159	VZQQPTVKPQPMNJ-UHFFFAOYSA-N	400.500	3.733	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)c1	9244353	FFVBPPUUOSHBAC-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
Cn1c([C@H](C#N)C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)nc2ccccc21	9661870	QLQOJVXDYAXUMN-LJQANCHMSA-N	420.428	3.864	30	40	HHEB	
CC(=O)c1ccc(N2CCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)c(F)c1	11008271	YHYAYTBKIYINIA-UHFFFAOYSA-N	420.444	3.555	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1ccc2ccccc2n1	12483524	CIOSALRWLKPIAW-UHFFFAOYSA-N	422.510	3.738	30	40	HHEB	
COc1cccc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccccc2)c1	14078295	BZUGFNWPKCQION-UHFFFAOYSA-N	403.438	3.770	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@@H]3c2ccco2)cc1OC	18200506	GKDMJZBIXNZDMX-HXPMCKFVSA-N	407.426	3.684	30	40	HHEB	
Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20133059	FEFJQYKHKNUXER-NRFANRHFSA-N	404.466	3.881	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	21930368	FCEOZWLOZXCSME-INIZCTEOSA-N	422.547	3.503	30	40	HHEB	
Cc1nc(SCC(=O)N(C)Cc2ccco2)c(C#N)cc1C(=O)Nc1ccccc1	24193878	COLICTRZJPCCJA-UHFFFAOYSA-N	420.494	3.858	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)O[C@@H](c1ccc2c(c1)OCCO2)C(F)(F)F	24929715	WJQPUCSQXUFVQF-SGTLLEGYSA-N	407.344	3.944	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1ccc(Cl)cc1)OCO3	35311342	ADDNHIKAWSLZQU-UHFFFAOYSA-N	408.845	3.721	30	40	HHEB	
N#Cc1cccc(CN2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c1F	95454783	HJEXMOLOVNGSSC-OAHLLOKOSA-N	417.282	3.706	30	40	HHEB	
CCC/C(Cl)=N/O[C@@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	100228915	ZZQPWGNQUKBVJW-HJRTWQQASA-N	413.755	3.748	30	40	HHEB	
Cc1c(Cl)c(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1B1OC(C)(C)C(C)(C)O1	2362803807	NKMVJUQJFJIVIR-UHFFFAOYSA-N	406.568	3.864	30	40	HHEB	
CCOc1ccc2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C#N)cc2c1	1354849	OJFKTKHXYMYFJW-UHFFFAOYSA-N	407.451	3.965	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1-c1cnccn1	2375036	MKYRNQDDDXISRB-UHFFFAOYSA-N	402.483	3.805	30	40	HHEB	
O=C1CSC(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)=N1	4546975	ROVKOTOOLDQZCX-DJKKODMXSA-N	404.289	3.581	30	40	HHEB	
C#CCOc1c(/C=C2\SC(=S)N(CC)C2=O)cc(Br)cc1OC	4658934	PYBHYTWZJJDHGI-JYRVWZFOSA-N	412.330	3.691	30	40	HHEB	
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)COC(C)(C)C5)cc1	9019751	HJTAGJLHFKEKFC-AQHIEDMUSA-N	423.498	3.750	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)c1	10338417	LCGVGBNJVLYJPZ-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
CN(C)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	18125236	BIMUHXBKVWHZMO-BEGRVCHPSA-N	421.500	3.979	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN(CC)CC)cc1	20265137	CDWSKPPKDGXOCT-OAQYLSRUSA-N	424.497	3.765	30	40	HHEB	
N#Cc1ccc(NC(=O)N2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)cc1	31662392	VBPDRXQKTMKSAE-UHFFFAOYSA-N	422.876	3.611	30	40	HHEB	
CSc1ccc(NC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)cn1	65563018	LEXVWVKNLKTMAI-UHFFFAOYSA-N	409.471	3.778	30	40	HHEB	
COC(=O)c1ccc(OC[C@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	95117268	DVEMNSHBDIKSMN-KRWDZBQOSA-N	403.434	3.663	30	40	HHEB	
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2/C(=O)N(O)[C@H](C)C(=O)N2O)cc1	104189840	JIGPABZIAJWQNM-JQUKIHPXSA-N	400.475	3.937	30	40	HHEB	
COc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(Cl)c1	140255195	XDJJRPUHOVFFGO-UHFFFAOYSA-N	401.879	3.570	30	40	HHEB	
C=CCSc1nnc(NC(=O)COc2ccc(Br)c(C)c2)s1	224762872	LMMHKBFQWHRETJ-UHFFFAOYSA-N	400.323	3.905	30	40	HHEB	
C=CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2cc(Cl)ccc2Cl)cc1	224945151	IMPGCBLNOYQLNQ-UHFFFAOYSA-N	416.282	3.838	30	40	HHEB	
N#CCc1ccc(NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1	226078921	FUONMUGWSWLWCG-UHFFFAOYSA-N	419.506	3.582	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1Cl	408807627	DJFMIQSWJGWKFW-LFIBNONCSA-N	408.841	3.635	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccccc2)C1=O	408817427	XRLFQAMTDQRSBW-HMMYKYKNSA-N	412.470	3.683	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O	982015	ZQEDSJIGTYXYBT-NTEUORMPSA-N	411.863	3.513	30	40	HHEB	
CNOC(=O)c1c(Cl)cc(Cl)cc1CS(=O)(=O)c1ccc(Cl)cc1	1667593	BMLGVHKULMUARH-UHFFFAOYSA-N	408.690	3.912	30	40	HHEB	
Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c(=O)c2C#N)cc1	5238306	AENNBOOJKOQDJH-UHFFFAOYSA-N	404.495	3.965	30	40	HHEB	
N#Cc1ccc(-c2csc(NC(=O)[C@@H]3CC(=O)N(c4ccccc4F)C3)n2)cc1	6881268	MHHUBLKJCLJZHF-OAHLLOKOSA-N	406.442	3.812	30	40	HHEB	
C=CCNC(=O)[C@@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1	7207340	GEDVXMDWMDNWJL-HZPDHXFCSA-N	417.554	3.736	30	40	HHEB	
CCN1C/C(=C/c2ccc(NC(C)=O)cc2)C(=O)/C(=C/c2ccc(NC(C)=O)cc2)C1	12617249	KPDYYDBJYHMKQL-VOKWCDJLSA-N	417.509	3.975	30	40	HHEB	
CC[C@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)Nc1cc(C)on1	20506613	IJOPMKPDIQGURT-INIZCTEOSA-N	418.482	3.880	30	40	HHEB	
Cn1ncc2c1CCC[C@@H]2Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]	32830004	LNGRMVZZLKMVML-SFHVURJKSA-N	416.441	3.942	30	40	HHEB	
C=CCn1c(-c2cccc([N+](=O)[O-])c2)cnc1SCC(=O)Nc1nccs1	44085751	ASYXNJIEEXIPRN-UHFFFAOYSA-N	401.473	3.832	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N/c3ccccc3Br)C(=O)NC2=S)cc1	408757594	AOKDAWIXAFQFJE-NPNVKNKFSA-N	416.300	3.524	30	40	HHEB	
COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1	408882391	OXVLSLAHUHDFTA-HZHRSRAPSA-N	410.495	3.895	30	40	HHEB	
CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(=O)O	409047100	NAPNMKDLKSSWRS-DJKKODMXSA-N	423.219	3.970	30	40	HHEB	
O=C(O)Cn1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21	409406674	YEAPDWAWKACQSC-UHFFFAOYSA-N	422.444	3.985	30	40	HHEB	
C#CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384849	NNHIRFJVYDBNFE-PCLIKHOPSA-N	424.416	3.866	30	40	HHEB	
N#Cc1ccc(CC(=O)N2CCC3(CC[C@@H]3NC(=O)CCc3ccccc3)CC2)cc1	1565554990	NBSISZTVNJUFAJ-QHCPKHFHSA-N	415.537	3.621	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1OC	6820385	TXMIIZUCGQWFAG-UKRRQHHQSA-N	413.420	3.986	30	40	HHEB	
Cc1sc2ncn(C[C@H](O)COc3ccc(C#N)cc3)c(=O)c2c1-c1ccccc1	12899757	UARIENRQLLSKRL-SFHVURJKSA-N	417.490	3.745	30	40	HHEB	
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714442	VDQOSURTGSPDIZ-SFHVURJKSA-N	405.907	3.589	30	40	HHEB	
COc1ccc(N2CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)n3C2)cc1	13730501	ALNIJJRNWSATBZ-UHFFFAOYSA-N	410.886	3.971	30	40	HHEB	
COc1ccc(O)c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	14408100	GSALIBYAWCCZPJ-QAPVCMJZSA-N	424.456	3.627	30	40	HHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C[C@H]2CCCO2)CC1	23805947	XCFUXXUDPLOMQV-LJQANCHMSA-N	407.539	3.646	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	102859954	VLGMXOCDCJMBAZ-LFVOPCPISA-N	405.841	3.752	30	40	HHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)S1	408861695	FSWAACXBHBCYJJ-WJDWOHSUSA-N	419.890	3.670	30	40	HHEB	
C#CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409405221	NNHIRFJVYDBNFE-UHFFFAOYSA-N	424.416	3.866	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccncc2)n1Cc1ccccc1	2660782	IFOGKTNXVCLEEZ-QFIPXVFZSA-N	420.542	3.535	30	40	HHEB	
C/C(=N/NC(=S)NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1ccco1	4105287	PTVSRGZUWHWTGT-LSCVHKIXSA-N	402.332	3.676	30	40	HHEB	
CNC(=O)C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccc(Cl)cc2)C1=O	4699858	YMNDVUKVWAXZCC-HLGQQVFSSA-N	401.919	3.650	30	40	HHEB	
C/C(=N\N=C1\NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1cccs1	5910199	IMZVJWKGLWIICI-MNUWJXFPSA-N	406.920	3.742	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C)cc3)ccc21	9166891	SEWIFAKVUBQTSH-UHFFFAOYSA-N	400.500	3.733	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1	9460991	JIYIXVNAQWBVBP-LJQANCHMSA-N	424.409	3.685	30	40	HHEB	
C[C@@H](Sc1nc(N)c(C(=O)Nc2ccccc2)cc1C#N)C(=O)NC1CCCCC1	12794985	MPIMEUJHTLRWBB-CQSZACIVSA-N	423.542	3.717	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nncs2)n(Cc2ccc(F)cc2)c1C	12806314	OFNIMFXCZOVTNI-UHFFFAOYSA-N	401.492	3.746	30	40	HHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	13003098	OHFCYCTVKMOZOK-JOCHJYFZSA-N	422.525	3.861	30	40	HHEB	
N#Cc1ccccc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	102153335	MMXNHEGZRDSWET-RCRDTURJSA-N	417.303	3.774	30	40	HHEB	
CSc1ccc(S(=O)(=O)Nc2ccc(CC#N)cc2)cc1NC(=O)C(C)C	223217463	OXVDONSULRIYPH-UHFFFAOYSA-N	403.529	3.870	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1cccc(Br)c1	2463618	RQYHRXGJSUTFGM-XHDPSFHLSA-N	421.316	3.827	30	40	HHEB	
C=CCN1C(=O)[C@@](O)(CC(=O)/C=C/c2ccccc2)c2cc(Br)ccc21	4554748	JYOJVSALGXIVCI-ZQAUEJBPSA-N	412.283	3.842	30	40	HHEB	
C=CCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccccc32)c2cc(Br)ccc21	20064203	UTOIYTHEOIPMKD-OAQYLSRUSA-N	408.299	3.852	30	40	HHEB	biogenic
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1C	20310043	IAJKNQLNVGTJER-NRFANRHFSA-N	408.498	3.539	30	40	HHEB	
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OCCCOc1ccc(C)cc1C	41108631	SCMWWXJJIGDNJC-FSJBWODESA-N	421.950	3.980	30	40	HHEB	
COCCn1cc(C/C(O)=N/c2nc(Cc3ccc(F)cc3)n[nH]2)c2ccccc21	95474332	GKRPVKQMDYLQGP-UHFFFAOYSA-N	407.449	3.966	30	40	HHEB	
CC1(C)[C@@H]2CC[C@]1(CSCCO)/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	104152898	SENYNMYVSHHACW-LWLIUAMKSA-N	408.480	3.823	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(C)cc1	6407313	KVNIYTZHGOYWQT-NRFANRHFSA-N	409.482	3.927	30	40	HHEB	
COc1ccc(Br)cc1CN(C)CCC(=O)Nc1sccc1C#N	8719607	UGELDOCYPONURS-UHFFFAOYSA-N	408.321	3.851	30	40	HHEB	
C[C@@H](Sc1nnc(N2CCCC2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1	11543633	XIHNGJFBLCYMNZ-GFCCVEGCSA-N	416.938	3.858	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2cc(C(=O)O)ccc2c1=O	13363233	WXCRNWJSKWDWOY-UHFFFAOYSA-N	423.494	3.574	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(F)cc(F)c2)cc1	18222427	DIDFJVQPFNEISS-ASSNKEHSSA-N	408.408	3.981	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccc(N3C(=O)CCC3=O)cc2)sc2cc(C)ccc21	100874075	YFABLLXBNXWOPS-FCQUAONHSA-N	405.479	3.592	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1	102727762	DPKWRJFSNQMUEZ-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)cc2)cc1	251509512	ZERGNMJAXDDIKL-JGDPOZECSA-N	412.489	3.961	30	40	HHEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1	408857268	KEDRENUBRUYKHE-UNOMPAQXSA-N	409.467	3.806	30	40	HHEB	
COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409405504	OAXNMHZFDMFPNJ-UHFFFAOYSA-N	400.394	3.863	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(Br)cc1	2487295	VPKFCYCWLNPXJC-ABAIWWIYSA-N	421.316	3.827	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)c1	3351178	DQNCRKPBMZWKNO-KEBDBYFISA-N	406.305	3.860	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N\Nc1ncnc2c1oc1ccccc12	4837654	BBLZRZUDUQDADF-UHFFFAOYSA-N	408.215	3.907	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccccc2C(F)(F)F)nc1	5166995	RWSDBEUOHPCDOK-SSDVNMTOSA-N	400.426	3.577	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	7718482	VICCVQAWWAWAEG-DBWZVEGISA-N	414.552	3.527	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccc(C)c1	7990945	HLRUMFYHLHJUPN-QGZVFWFLSA-N	409.511	3.917	30	40	HHEB	
Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	10368150	MIKZHOUMCRCAOA-CQSZACIVSA-N	405.907	3.508	30	40	HHEB	
O=C(/C=C/c1ccccc1)CCN1CCN(CCC(=O)/C=C/c2ccccc2)CC1	23477034	LHPSANGJHALMMV-PHEQNACWSA-N	402.538	3.949	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H]1CCSc2ccc(F)cc21	24912973	UOXIABCEHXULFD-GOSISDBHSA-N	409.490	3.643	30	40	HHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccnc3)cc2)ccc1OC	38771239	GSJNQKWRVFSWDE-UHFFFAOYSA-N	423.494	3.872	30	40	HHEB	
Cc1ccc2nc([C@@H]3CCCN(C(=O)CCc4c(C)nn(CCC#N)c4C)C3)[nH]c2c1	58198349	UILZJHWLNSUQCH-LJQANCHMSA-N	418.545	3.937	30	40	HHEB	
CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1C(=O)Nc1cccc(C#N)c1	67245089	CZFZMCCREZQQEO-UHFFFAOYSA-N	415.471	3.836	30	40	HHEB	
CCCCn1c(N)c2c(=O)n(CCCC)c(-c3ccc(OC)cc3)cc2c(C#N)c1=O	68754916	PPPHATDFMRERQV-UHFFFAOYSA-N	420.513	3.893	30	40	HHEB	
O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102889840	OLNMYUOYEAVHGW-JBCNATCCSA-N	417.417	3.673	30	40	HHEB	
Cc1ccc(COc2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)cc2)cc1	251509525	ZERGNMJAXDDIKL-YWSLKTEISA-N	412.489	3.961	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(C4(C#N)CC4)cc3)C2)cc1	260731520	FHILBDNWKMGYKH-SFHVURJKSA-N	423.538	3.590	30	40	HHEB	
CCOc1c(OC)cc(C#N)cc1C(=O)Nc1ccc(I)cc1	408583283	TXNSACBOLYMBAU-UHFFFAOYSA-N	422.222	3.822	30	40	HHEB	
CCOC(=O)c1c(Nc2ccc(Cl)cc2)oc(/C=N/NC(N)=S)c1Cl	408806225	AFWQOLFVNPZAID-FBCYGCLPSA-N	401.275	3.674	30	40	HHEB	
C#CCOc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br	408943337	RZBWXDPAJPFTJW-ZDLGFXPLSA-N	419.191	3.724	30	40	HHEB	
CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409366922	XMDGCYVNQKWCIT-LBPRGKRZSA-N	401.850	3.824	30	40	HHEB	
C=CCCO[C@H](C)C(=O)N1CCCN(C(=O)[C@@H](C)OCCC=C)c2ccccc21	605613376	PKIZGSSTBHQLFL-RTBURBONSA-N	400.519	3.719	30	40	HHEB	
CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1	1067095	ULYKXEYCLLCQSZ-UHFFFAOYSA-N	407.297	3.671	30	40	HHEB	
CCCCNC(=S)N(C)/N=C/c1ccccc1OCc1ccc(C(=O)OC)cc1	3338751	ZQAYQQPWKDQGNX-BUVRLJJBSA-N	413.543	3.993	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nnc(C2CC2)s1	4814772	ADANNSDMMZBCJL-UHFFFAOYSA-N	412.544	3.515	30	40	HHEB	
COc1ccc(C(=O)/C(=C(\S)Nc2ccccc2[N+](=O)[O-])[n+]2ccccc2)cc1	6397997	HJVAZOPURXSSJO-UHFFFAOYSA-O	408.459	3.942	30	40	HHEB	
C=CCn1c(=O)c(CCC(=O)N2CCC(C)CC2)nc2cc(C(F)(F)F)ccc21	6670238	XYHPBLQDUGETSA-UHFFFAOYSA-N	407.436	3.792	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccccc1	6787061	LMXCBADXRACXKY-JBCNATCCSA-N	404.466	3.806	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3o2)c(C#N)c1C	7605276	SCOXXYYHKQOXCU-UHFFFAOYSA-N	401.469	3.977	30	40	HHEB	
C=C(Br)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2	18177342	OILFYDPXNQCVCG-UHFFFAOYSA-N	424.364	3.642	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccnc1	20135430	HRPCARBJXGVSEC-OAQYLSRUSA-N	419.481	3.748	30	40	HHEB	
C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCCOc1ccccc1	35655185	GVFWVSDYJLDXFQ-UHFFFAOYSA-N	412.490	3.956	30	40	HHEB	
C=CCNC(=O)c1cc2cc(N(C)S(=O)(=O)c3ccc(OC)cc3)ccc2s1	46058935	IVKCIPKYUSNYTI-UHFFFAOYSA-N	416.524	3.651	30	40	HHEB	
CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3ccc(C#N)cc3)c2c1=O	65113617	DVNVAEQMQJIBCC-UHFFFAOYSA-N	411.465	3.956	30	40	HHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O	96019845	OHOZJINRNFWLKK-UHFFFAOYSA-N	423.561	3.971	30	40	HHEB	
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1CCc1ccccc1	101114019	XOCBTOKSEMDFKL-XAYXJRQQSA-N	409.449	3.577	30	40	HHEB	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=C/C(=N\NC(N)=S)CC[C@]4(C)[C@H]3CC[C@]12C	118935774	DYZQSOYFSLCQGL-ZWCSCPGTSA-N	401.576	3.846	30	40	HHEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nccc(O)n3)c2C#N)C1	408544979	KSTPBSKEKVAAQA-LLVKDONJSA-N	402.545	3.997	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)COc1ccccc1)C2	585106597	CNJJQIWJJAWTOP-RUZDIDTESA-N	414.509	3.775	30	40	HHEB	
CN(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3	5304960	SQGNXGXWHBXQFX-UHFFFAOYSA-N	422.558	3.850	30	40	HHEB	
COc1ccc(OC)c(NC(=O)CCCC(=O)[C@@H](C#N)c2ccc(CC#N)cc2)c1	6403979	AJIVMHNJLSJFJB-IBGZPJMESA-N	405.454	3.755	30	40	HHEB	
CCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CSC(C)(C)C2	13764151	WTKOEGMLTXSYGP-UHFFFAOYSA-N	410.543	3.639	30	40	HHEB	
C=CCN(c1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(Br)cc1	224728392	YSQFSITYCIINEA-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\c2sc3c(c2C#N)CCCC3)CC1	409065998	VKYOQHCLPQSBLK-UCQKPKSFSA-N	409.515	3.909	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(Br)cc3)c2C#N)C1	4275177	KYEFYPHBGSMCOI-UHFFFAOYSA-N	404.289	3.539	30	40	HHEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@H](C)C1	4812538	PGVAYZOITNHWPL-KSZLIROESA-N	409.534	3.547	30	40	HHEB	
Cc1sc2nc(/C(=C\c3ccc(C#N)cc3)C(=O)N3CCCC3)[nH]c(=O)c2c1C	6210637	OMIADWWASWGJJR-GZTJUZNOSA-N	404.495	3.636	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(C#N)cc2)cc1	7338234	FCYDMVQSHZYXKK-KRWDZBQOSA-N	402.454	3.767	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@H]3c2cccc(Cl)c2)cc1	9660427	LHOCMOYRIONMMB-VLIAUNLRSA-N	407.861	3.751	30	40	HHEB	
C=CCNC(=O)COC(=O)c1cc(-c2ccccc2C(F)(F)F)nc2onc(C)c12	12785321	VPGVCLCQISFFDQ-UHFFFAOYSA-N	419.359	3.676	30	40	HHEB	
Cc1ccc(C)n1NC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccccc2C#N)cc1	12811747	WIXFJJKJWZZJTB-KRWDZBQOSA-N	402.454	3.767	30	40	HHEB	
COc1ccc(-n2nc(-c3nnc(Nc4ccccc4)s3)c(C)c(C#N)c2=O)cc1	18996127	JATSLVFSYYULME-UHFFFAOYSA-N	416.466	3.683	30	40	HHEB	
COC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C1=O	19859126	AFPHSPMWFPKQBW-RQZCQDPDSA-N	400.862	3.716	30	40	HHEB	
C#CC1(OC[C@H](O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)CCCCC1	23118515	SDKXUWMRKYQIFU-HXUWFJFHSA-N	410.480	3.541	30	40	HHEB	in-man
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F	102506501	KIWMKWFXPQONNA-MRJHHRETSA-N	422.456	3.945	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	102804216	CYCORCAOOBAGCG-SELCWUDQSA-N	405.366	3.518	30	40	HHEB	
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O	408813826	VFOAGBSETQNJCU-GXDHUFHOSA-N	415.232	3.672	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	1071144	NGIHSBYFGWEWRI-QUCCMNQESA-N	422.437	3.661	30	40	HHEB	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)C1	4325667	WWWHUAIJESDEEB-OXQOHEQNSA-N	406.511	3.905	30	40	HHEB	
Cc1cccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCOCC4)cc3)nc12	4849061	MGTXFYVPWITCHP-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)c1	20231985	NSEJRDXFMVDGJM-JOCHJYFZSA-N	422.525	3.959	30	40	HHEB	
Cc1ccc(NC(=O)C(=O)[C@H]2C(=O)C3=C(CC2(C)C)N[C@@H]2C=CC=C[C@@H]2S3)c(C)c1	31842114	HTTONUYUSXNQTO-NZSAHSFTSA-N	422.550	3.837	30	40	HHEB	
CC1(C)Cc2cccc(OCC(=O)N[C@](C)(C#N)COc3ccc(F)c(F)c3)c2O1	79071906	WAPNGGNEXSLXAY-JOCHJYFZSA-N	416.424	3.535	30	40	HHEB	
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)[C@H](O)/C=C/C=C/c1ccc2c(c1)OCO2	98072769	IFYHXLAEKZCPAL-HLIFIKHSSA-N	404.418	3.913	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102800582	KYDIVMZZFKJDOO-WOOAAIBNSA-N	419.393	3.826	30	40	HHEB	
Cc1ccc(NC(=O)COc2ccc(/C=N/N3C(=O)CSC3=S)cc2)cc1C	409360474	ABQBARMOFDPWIC-UFFVCSGVSA-N	413.524	3.515	30	40	HHEB	
CCOC(=O)COc1ccc(Br)cc1C=C1C(=O)c2ccccc2C1=O	1007402	WVIAXZNXGFERNW-UHFFFAOYSA-N	415.239	3.854	30	40	HHEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	4812540	PGVAYZOITNHWPL-KZNAEPCWSA-N	409.534	3.547	30	40	HHEB	
C=CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)Nc2ncnn21	4937645	QRAGOTBWJRVYFO-NRFANRHFSA-N	417.469	3.779	30	40	HHEB	
S=C(NC[C@@H]1CCCO1)N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	6252607	YFBKNVPZLSZELQ-QQZPLFJDSA-N	411.556	3.578	30	40	HHEB	
C[C@H]1CN(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)C[C@@H](C)O1	12565791	ZJORNFSJPJWOKN-IYBDPMFKSA-N	410.495	3.502	30	40	HHEB	
N#CC1(NC(=O)CN2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1	29820541	IJMITHGJSSUPBA-QGZVFWFLSA-N	423.344	3.739	30	40	HHEB	
C=CCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccc(Cl)cc1	40114246	UDEMUYURYDYUOS-UHFFFAOYSA-N	423.889	3.697	30	40	HHEB	
Cc1cc2nc(SCC(=O)Nc3cccc(C#N)c3)n(-c3ccccc3)c(=O)c2[nH]1	67236880	BNJORBQFWVNQPC-UHFFFAOYSA-N	415.478	3.625	30	40	HHEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1	100248507	QGPVBOLNRLRVIC-QCLNCQLRSA-N	413.499	3.684	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(Cl)ccc21	100875222	LPAAEMIEHOTOSG-XDOYNYLZSA-N	416.886	3.756	30	40	HHEB	
CCCCCCCCCCCCN(CCOCCOCCO)C(=O)CCC(=O)O	100924193	YWGFTCIQRCBPMZ-UHFFFAOYSA-N	417.587	3.626	30	40	HHEB	
N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3ON2c2ccccc2)cc1	102760969	ZFOQTPPUNPWYRD-XPWALMASSA-N	409.445	3.605	30	40	HHEB	
N#Cc1cc2c(nc1N1CCC[C@@H](COc3ncccc3C(F)(F)F)C1)CCOC2	1776000966	RMMMGVAKMVOIQX-CQSZACIVSA-N	418.419	3.735	30	40	HHEB	
C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccc(C)c1	2405713	LIVDZRNIVJXGKV-AFUMVMLFSA-N	408.465	3.979	30	40	HHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc4c(c3)OCO4)N2C1=S	4023320	OKLQMOXZQSSISL-UWJYYQICSA-N	417.490	3.526	30	40	HHEB	biogenic
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(OCC#N)cc3)C2=O)cc1	5751726	ASXZIYNYUMJXOX-LDADJPATSA-N	407.451	3.572	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccco2)cc1	18060496	BHNURPDMYGDKNO-FQEVSTJZSA-N	412.486	3.598	30	40	HHEB	
N#Cc1cccc(NC(=O)c2c(O)c3sccc3n(Cc3ccccc3)c2=O)c1	65215628	GNTSTJFMNDLKBX-UHFFFAOYSA-N	401.447	3.941	30	40	HHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102805617	UAAPLPXSVDZZKP-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1F	169887007	YUENGFPDFPZESO-OEAKJJBVSA-N	414.458	3.726	30	40	HHEB	
COc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1O	408730202	ONFUNPQAZTYCBE-BUVRLJJBSA-N	422.506	3.898	30	40	HHEB	
CCCOc1c(I)cc(/C=C2/C(=O)ON=C2C)cc1OCC	408938847	RSSZBEPFWJRZAH-KPKJPENVSA-N	415.227	3.795	30	40	HHEB	
COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409408038	WOODGJWLHZYDME-UHFFFAOYSA-N	400.394	3.863	30	40	HHEB	
N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2	678082	XQSPACMEHLOYFG-YDZHTSKRSA-N	410.524	3.687	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	2699580	KZZRHXKKXFBCII-WGGXDPCSSA-N	408.501	3.734	30	40	HHEB	aggregator
CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(F)cc3F)o2)cnn1C	2798294	MNSLAFCNBIWABW-YSURURNPSA-N	402.401	3.761	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)o2)cc1	4312365	JWBGMUTWTLXVCR-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	5244092	JXXXPVWWMXXMKN-UHFFFAOYSA-N	407.451	3.867	30	40	HHEB	
Cc1cc(-c2ccc(/C=N/Nc3ccc(S(N)(=O)=O)cc3)o2)c([N+](=O)[O-])cc1C	6201636	CCAMIJGATMOHJI-SRZZPIQSSA-N	414.443	3.565	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(CC)CC)[C@@H]2c2ccco2)cc1	17146024	WRJWROULIIGDTG-HXUWFJFHSA-N	412.486	3.598	30	40	HHEB	
CCC(=O)N1CCN(c2oc(-c3ccc(COc4ccc(C)cc4)o3)nc2C#N)CC1	39404172	CTPVSJORFWLZMM-UHFFFAOYSA-N	420.469	3.752	30	40	HHEB	
Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)cc1F	49420981	NXIPHKDSVJPAAW-UHFFFAOYSA-N	422.441	3.863	30	40	HHEB	
C=C(C)C(=O)OC[C@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681767	LZKRGSPBGVICLV-ZCFIWIBFSA-N	412.195	3.960	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@@H]6[C@@H]43)CC2)c1	100773162	JMGOFRBCTALPQQ-XWVOCMRLSA-N	424.585	3.642	30	40	HHEB	biogenic
Cc1cccc(C(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	100921574	VICCVQAWWAWAEG-QSDHIIRHSA-N	414.552	3.527	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccnc2)/C1=C(\O)c1cc2ccccc2o1	102741658	ILLHZOWRKXDHRX-JBCNATCCSA-N	411.417	3.845	30	40	HHEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nnc(-c2cccs2)o1	2625463	DSLJMCFLGXEVFN-UHFFFAOYSA-N	400.485	3.846	30	40	HHEB	
N#Cc1ccc(-c2csc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)n2)cc1	3310444	ZVFHLIVQHHFZLH-UHFFFAOYSA-N	402.435	3.587	30	40	HHEB	
C/C(=N\C[C@H]1CCCO1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	4786057	YXSKUQYORQJZQY-WMJRALALSA-N	410.421	3.782	30	40	HHEB	
C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)Cc2ccccc2)C1=O	5551816	HRLVRGJPRCJXLJ-JXAWBTAJSA-N	410.520	3.727	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2C1=O	5569698	PPAOMJGKLOHZGU-AWEZNQCLSA-N	416.433	3.687	30	40	HHEB	
CC(C)c1ccccc1OC[C@@H](O)CN1CCCN(Cc2ccc(C#N)cc2)CC1	22931250	IZRJKPZQSXFSKK-QHCPKHFHSA-N	407.558	3.629	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1Oc1ccc([N+](=O)[O-])cn1	32138968	BBQUVTGKYCEXFT-NKVSQWTQSA-N	410.346	3.540	30	40	HHEB	
Cc1ccc2cc(C#N)c(NCCNS(=O)(=O)c3cccc4ccccc34)nc2c1	35314133	FHQQXWSLCLXLDK-UHFFFAOYSA-N	416.506	3.959	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	72351862	LREPNTMMRSHCHI-YKSBVNFPSA-N	415.537	3.873	30	40	HHEB	
O=C(/C=C/c1ccco1)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	96203290	MWYPHMPIOXTFQF-OVKVCFKUSA-N	409.467	3.606	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(F)cc1	102562539	QLIXVNLINKPYKM-NHFXJNLRSA-N	413.445	3.681	30	40	HHEB	
FC(F)C(F)(F)COB(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F	169806368	HPKFMEONHNWGED-UHFFFAOYSA-N	403.956	3.722	30	40	HHEB	
Cc1ccc(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408740039	CPHGPEIBKIREKO-IXJMWADBSA-N	416.300	3.524	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC	408802235	XTYCGDAMPSDONJ-QGOAFFKASA-N	420.465	3.933	30	40	HHEB	
N#CCCN(C(=O)COC(=O)c1ccccc1NCc1ccco1)c1ccccc1	4247439	DKGDPPRTFFVRLX-UHFFFAOYSA-N	403.438	3.995	30	40	HHEB	
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)oc1N1CCCCC1	6281644	NNMFDGHAQJHKNS-WJDWOHSUSA-N	410.524	3.938	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCO3)sc2c1CCC2	8230002	DXHODCGRRGGFFQ-QGZVFWFLSA-N	409.511	3.655	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4)CC3=O)n2)cc1OC	9050420	YZNFSCSEEHCMDT-UHFFFAOYSA-N	407.495	3.540	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9419988	HWRLUAOOVCCYMP-OVGZCAFISA-N	424.588	3.513	30	40	HHEB	
COc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	10219487	UFUYCLXMDBNJPJ-ZDUSSCGKSA-N	418.540	3.556	30	40	HHEB	
C=CCNC(=O)c1ccc(CN(c2cccc(Cl)c2Cl)S(C)(=O)=O)cc1	10360679	FKPOZJSWBDAMLF-UHFFFAOYSA-N	413.326	3.875	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1cccc(O)c1)n1nc(SCc3ccccn3)nc1N2	18198704	CILYSAVNBHKWQH-IBGZPJMESA-N	405.483	3.693	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2ccccc2-c2ccncc2)C1=O	19015646	RCPQUDCREAFBCE-QFIPXVFZSA-N	403.526	3.564	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2O)[C@H]1c1ccccc1	20309372	CNONCLAELZUHNS-OAQYLSRUSA-N	416.477	3.685	30	40	HHEB	
COc1ccccc1CNC(=O)C1CCN(c2c(C#N)cnc3ccc(F)cc23)CC1	38653593	RISFMHAOBBKPJM-UHFFFAOYSA-N	418.472	3.787	30	40	HHEB	
CCOc1cc(/C=N/n2c(C)n[nH]c2=S)ccc1OCC(=O)Nc1ccccc1	45926731	JTVPZEFIKRSASP-CIAFOILYSA-N	411.487	3.548	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102523844	SGSHPASFRCHBMG-YDJIHCHBSA-N	416.389	3.927	30	40	HHEB	
CCn1c(N/N=C/c2cc(Cl)c(OCC(=O)O)c(OC)c2)nc2ccccc21	408692905	YCIIQOZQJLHZJL-UFFVCSGVSA-N	402.838	3.628	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2O)C1=O	408917452	USSFFUPCRALKKJ-BJMVGYQFSA-N	417.078	3.587	30	40	HHEB	
Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	6760518	GLXFNOMDCDMIRL-BHGWPJFGSA-N	400.442	3.888	30	40	HHEB	
C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC#C)C2=O)cc1OCC	9259216	NHIWFDGIKKZBFF-YBEGLDIGSA-N	420.284	3.529	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccccc4OC)CC3=O)n2)cc1OC	9423560	MDKXUCVLUBOGMK-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
C=CCn1cc(C(=O)Nc2nnc(C(C)C)s2)c2nn(-c3ccccc3)c(=O)c-2c1	9663184	VBOOORWFPZTKPU-UHFFFAOYSA-N	420.498	3.552	30	40	HHEB	
CC/N=C1\S/C(=C/c2cc(Cl)c(OCC(=O)O)c(OCC)c2)C(=O)N1CC	15013741	SGMSBLRHJVGASC-SOBFFKKOSA-N	412.895	3.514	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccs1	20188399	OKHOYBWEGHROIB-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
Cc1ccc(C[C@@H](C#N)Sc2nc(CN3CCOCC3)nc3ccccc23)cc1	48355181	CIUNWMBKNPFMJL-IBGZPJMESA-N	404.539	3.997	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NCCCC1(C2OCCO2)CCCCCC1	83967433	QGDYPQKCGCHSRR-SFHVURJKSA-N	400.519	3.935	30	40	HHEB	
C#CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)cc1	100322194	OBXJIPWPUNIICA-UVOXWLTBSA-N	406.463	3.719	30	40	HHEB	
CCN1CCN([C@@H](C)CNc2oc(Cc3cccc4ccccc34)nc2C#N)CC1	526052262	MAIRASUOZNDXJQ-SFHVURJKSA-N	403.530	3.728	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	3094404	QENAPYDOISCGHB-GOSISDBHSA-N	405.878	3.975	30	40	HHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)NC1CCCCC1	3402792	YVDJKCFKMBSLKN-UHFFFAOYSA-N	400.548	3.893	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nnc1-c1ccccc1	3485325	FQORMMKEDHZHNC-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(C(=O)OCC)ccc21	100874141	RZFDAXPRUXVODX-FCQUAONHSA-N	424.478	3.593	30	40	HHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccccc2)C(=O)C(=O)N1Cc1cccnc1	103919381	CIBHTQYWVMAKLS-MRJHHRETSA-N	400.434	3.712	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C(C)C)C(=O)NC1=S	223563746	SWTMQJDGJGIIPI-PWDRBQJJSA-N	411.571	4.000	30	40	HHEB	
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(C#N)(c2ccccc2)CC1	253472628	NYNICDLREUMFCK-UHFFFAOYSA-N	413.477	3.544	30	40	HHEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)c1	408535226	NGZQVOCXVUAULC-HNNXBMFYSA-N	403.360	3.924	30	40	HHEB	
COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccc(OC)cc1	1080006	JWSWEBNFSXSIMS-XMSQKQJNSA-N	411.454	3.554	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1OC	4295860	QKPUGUPHLFCRFM-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
N#C[C@H](C1=NS(=O)(=O)c2ccccc21)c1nc2ccccc2n1Cc1ccccc1	5072494	VYXSWTQMFFVVTB-GOSISDBHSA-N	412.474	3.883	30	40	HHEB	
C=CCn1c(COc2ccccc2F)nnc1SCC(=O)Nc1nc(C)cs1	9508610	TUNYLXGWNRRAEX-UHFFFAOYSA-N	419.507	3.678	30	40	HHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@@H]1c1ccccc1	13639714	NNHPVAWEIHHDST-AFDUHFSSSA-N	410.477	3.682	30	40	HHEB	
CCCCC(=O)N1CCN(c2nc(CC)c3c(c2C#N)CC(C)(C)SC3)CC1	13764370	LINGTWDEQWBICB-UHFFFAOYSA-N	400.592	3.922	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CN1C(=O)COc2ccccc21	14719708	IEGIHMIRNSDMDQ-XDOYNYLZSA-N	415.902	3.637	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1ccc(F)cc1	14943967	ZDXCZXCZJTWWRN-SXGZJXTBSA-N	413.470	3.681	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccs2)cc1OC	18198422	DFDRJIAFNOZOGL-RBZFPXEDSA-N	408.483	3.773	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19015609	JUHIQXKSLRMPOV-QHCPKHFHSA-N	417.553	3.954	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N[C@H]1c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1	24099095	PPCRIEKOSQTJSE-OPAMFIHVSA-N	423.513	3.693	30	40	HHEB	
N#Cc1cccc(NC(=O)CN(Cc2ccc(F)cc2)S(=O)(=O)c2ccccc2)c1	226026859	OQTUSJYGKFFXHB-UHFFFAOYSA-N	423.469	3.527	30	40	HHEB	
C=CCN1CCN(C(=O)C(CC)CC)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	257217541	CZJUXUCRZRKNBB-QHCPKHFHSA-N	405.542	3.953	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(OC)c1	815920	HGTSHSMNNIXMTE-JYYJXNPCSA-N	422.481	3.935	30	40	HHEB	
Oc1ccc(Cl)cc1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	4737381	XXDPGHIYIGDWDR-HYARGMPZSA-N	415.929	3.657	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(C)cc1	4814694	XWYGVUFYNJXQJH-UHFFFAOYSA-N	400.533	3.584	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)S/C1=N/c1nnc(CC)s1	4859704	KZNWUFIUXXVKQN-VJUOCIDTSA-N	400.485	3.619	30	40	HHEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3ccccc3Cl)nc2C#N)CC1	8844464	YYCYVKNNELQYEX-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc(N)nc(N)c32)cc1	10339120	CCJVMTZCAWQBII-BEFAXECRSA-N	413.481	3.608	30	40	HHEB	
CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	12421189	VZAUXJFJHQHAJR-UHFFFAOYSA-N	402.520	3.846	30	40	HHEB	
C=CCOC(=O)C1=C(C)N(c2ccc3c(c2)OCCO3)C(=S)N[C@H]1c1ccccc1	21266906	BZNXIOIJEJYNHI-NRFANRHFSA-N	422.506	3.897	30	40	HHEB	
N#Cc1ccc([C@H](c2nnnn2CCc2ccccc2)N2CCc3ccccc3C2)cc1	26438694	KYKDXRKQZPUBKK-RUZDIDTESA-N	420.520	3.935	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	26461777	YSJHHXDBQAEKFE-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102717999	QJSGXVQOTPSLAE-JBCNATCCSA-N	409.482	3.634	30	40	HHEB	
COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)c1	408770767	AAOZXRJOGLNTQX-ZMOGYAJESA-N	405.454	3.911	30	40	HHEB	
CC[C@@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405944	IYUKJPAEOBRHIP-VQOQZMAISA-N	417.303	3.767	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)c(C#N)c1C	4507367	DCMWGPSXOROPMD-FDCRZUCXSA-N	417.490	3.800	30	40	HHEB	
CC(C)CC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CC(C)C)C2=C1C(=O)CC(C)(C)C2	5156301	IHXVLMIOLKKUPZ-LJQANCHMSA-N	402.457	3.591	30	40	HHEB	
COc1ccc(C(=O)/C(=C(\S)Nc2cccc(C)c2)[n+]2cccc(CO)c2)cc1	6401354	ZAPGASBBFNBUHB-UHFFFAOYSA-O	407.515	3.834	30	40	HHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2C2CCCC2)cc1	6908240	BWIMNUHOCLGNAV-FQEVSTJZSA-N	405.450	3.994	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(OC)cc3)ccc21	8958821	GAPNNVBNOLJHLE-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(OC)c(OC)c1	9095788	BAFXIRUSMPFQRQ-UHFFFAOYSA-N	408.483	3.829	30	40	HHEB	
Cc1c(Cl)cccc1NC(=O)CSc1sc2c(O)cc(=O)[nH]c2c1C#N	13119397	APKZKLISWKBHON-UHFFFAOYSA-N	405.888	3.860	30	40	HHEB	
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)OCc1cn2ccccc2c1C#N	14852321	QCAXXGLUJMVYFU-FQEVSTJZSA-N	409.873	3.962	30	40	HHEB	
C#C[C@@](C)(CC)OC[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22918233	HVLNVTKRPZUDGQ-AHWVRZQESA-N	406.570	3.573	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639266	XREOIAYARHWCGU-YUZSZTEXSA-N	421.371	3.641	30	40	HHEB	
COc1ccc2cc(CN(C)C(=O)CN(CCC#N)Cc3ccccn3)ccc2c1	72308640	GWFDGDJDVNNTGD-UHFFFAOYSA-N	402.498	3.618	30	40	HHEB	
COc1ccc2c(c1)s/c(=N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)n2C	102058148	RGTUGHPIGQHJKZ-LBFRFMMHSA-N	421.276	3.854	30	40	HHEB	
CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	108191532	BPYQSHQEOPZLKD-UHFFFAOYSA-N	408.882	3.837	30	40	HHEB	
COCc1cc(C)nc(SCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c1C#N	1072474	UIMMSSVDHIMBNY-UHFFFAOYSA-N	401.512	3.685	30	40	HHEB	
COc1ccc(/C=N/OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC	2301811	ZPTDHBUXFOKIKH-FSJBWODESA-N	413.499	3.895	30	40	HHEB	
CCOC(=O)C(=O)C1=C(N2CCOCC2)/C(=C/c2ccc(Cl)cc2Cl)CC1	3200089	AFODGNNZQDBLAZ-SDNWHVSQSA-N	410.297	3.889	30	40	HHEB	
N#CCc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCC3)c2)cc1	7881190	TVFJBZYYWUGHTH-UHFFFAOYSA-N	417.918	3.833	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cccc(F)c1)C(C(=O)OCC)=C(C)N2	8132257	RZZMBADOMITOSV-OAHLLOKOSA-N	401.463	3.582	30	40	HHEB	
N#Cc1ccc(NC(=O)COc2ccccc2C(=O)c2cnn(-c3ccccc3)c2)cc1	9608057	HITHYSFGFVODLW-UHFFFAOYSA-N	422.444	3.992	30	40	HHEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12391448	DHBBBXWBGMLJPZ-ZMZPIMSZSA-N	410.455	3.825	30	40	HHEB	
C=CCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015286	MRYRTUJLBYXBQC-XMMPIXPASA-N	412.537	3.833	30	40	HHEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C\c1cn(C)c3ccc(OC)cc13)C2=O	28182635	TWRIXMHWILEXHZ-NKVSQWTQSA-N	407.422	3.745	30	40	HHEB	
N#Cc1ccc(NC(=O)N2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)cc1	31662557	MBMHDXWQNTVFLL-UHFFFAOYSA-N	403.269	3.855	30	40	HHEB	
CCOC(=O)COc1ccc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)cc1OC	408984582	IHNGUOURDXZHNH-UHFFFAOYSA-N	417.465	4.128	30	40	HHEB	
CCOc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409403703	ARCIZSRGDGLCNP-KLDKWKSESA-N	403.482	3.634	30	40	HHEB	
O=S(=O)(N/N=C/c1ccc2ccccc2c1O)c1ccc(Br)cc1	695685	KWNALCUPSVTICZ-YBFXNURJSA-N	405.273	3.620	30	40	HHEB	
CC(=O)C1=C(O)C(=O)N(CCc2c(C)[nH]c3ccccc23)[C@@H]1c1cccc([N+](=O)[O-])c1	1440750	XVHLETKJUXVTSH-OAQYLSRUSA-N	419.437	3.912	30	40	HHEB	biogenic,in-vitro
N#CCCN(C(=O)CCN1C(=O)/C(=C\c2ccco2)SC1=S)c1ccccc1	6133331	JFZTZRSRADXTAA-SAPNQHFASA-N	411.508	3.818	30	40	HHEB	
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)c3ccccc3Cl)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	6950409	NETASXRBGMXMDT-DJKGFLTMSA-N	400.858	3.909	30	40	HHEB	biogenic
C/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1C	8856488	NNRXWNDYRRTXKW-OMCLJROFSA-N	424.438	3.799	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)c1	10626197	RIJLSKZOBCOBPL-UHFFFAOYSA-N	414.874	3.615	30	40	HHEB	
COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1	12417115	CBUFNIQISVZYKC-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
C/C(=N\C[C@@H]1CCCO1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O	18157470	YXSKUQYORQJZQY-ZOCVZFIWSA-N	410.421	3.782	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)NCc2ccc(F)cc2)c(C#N)c1-c1cccs1	20065952	ZCYPXLMNAQDMNZ-UHFFFAOYSA-N	423.498	3.683	30	40	HHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCN(C)C)c1	20229700	XCISXGYXSRVHGN-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)c(Br)cc1O	32116868	RPSDCTFRWPSHJS-NKVSQWTQSA-N	419.279	3.721	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635033	GPTJYVQKZFZVGR-RSQNVRKYSA-N	421.371	3.641	30	40	HHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)ccc1O	102859753	GRJGYEPSQSSJBA-LFVOPCPISA-N	424.409	3.615	30	40	HHEB	
C/C(=N/NC(N)=S)[C@H](CN(C)C)[C@H](C1=C(O)c2ccccc2OC1)c1ccccc1	102948958	NDZYRJXOFCMJRG-PZMZNECKSA-N	424.570	3.519	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	245228953	JRFBZGZAEDVZED-XSSCURFMSA-N	421.371	3.641	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCC(=O)OC	408905254	VZHFBHWUEALAET-DEDYPNTBSA-N	420.465	3.782	30	40	HHEB	
CCCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O	9492244	ATHRYBRHCHOQMY-QFIPXVFZSA-N	424.888	3.788	30	40	HHEB	
CCCCn1c(=O)c(CCC(=O)OCc2cc(C#N)ccc2F)nc2ccccc21	10864280	JFAPZGORRNLGDK-UHFFFAOYSA-N	407.445	3.883	30	40	HHEB	
Cc1cccc(N(CCC#N)C(=O)CSc2nnc(C)n2Cc2ccccc2)c1	12210103	JZORMAUNKYVELI-UHFFFAOYSA-N	405.527	3.982	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1	12465985	NPSRQPRPSGQYQR-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C1/CCCc2ccccc21	12562135	ZIGJWMNSYOWODA-UZYVYHOESA-N	414.487	3.532	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1cc(OC)cc(OC)c1	14137164	QTKSUZGOKXCATK-UHFFFAOYSA-N	423.498	3.585	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccncc1	19999096	QUGLXIBBMHLJQJ-NRFANRHFSA-N	407.514	3.619	30	40	HHEB	
C#CCOc1ccc2ccccc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1	20405891	ZAYDIMYRZOQUGN-UHFFFAOYSA-N	414.505	3.898	30	40	HHEB	
Cc1cccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)n2)c1	49403220	VIIZAKUOUGSTOT-UHFFFAOYSA-N	401.470	3.735	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@@H]5C[C@H]34)CC2)c1	61997762	WXTWEPYEQCZEHU-WJXVZKHPSA-N	424.585	3.644	30	40	HHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)c1	138144660	JIOPSZRRPNIZIQ-CWDJHMJFSA-N	414.465	3.511	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@H](C)CCC)cc1)S(=O)(=O)c1ccccc1	260566831	YCKQMZIZZBELBK-GOSISDBHSA-N	400.544	3.982	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc1	408621542	SODVGAOIJCIWNV-HNNXBMFYSA-N	408.479	3.941	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	1091387	ISEXWGDFCNCGGU-ZOVQAKDCSA-N	418.452	3.698	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	5446196	KORYADLPPJZJIB-PZJWPPBQSA-N	407.466	3.761	30	40	HHEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1	7275625	RTOIZKGHTZSHCX-BOPFTXTBSA-N	400.456	3.613	30	40	HHEB	
N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCC2	10218923	FQPKVCFDAFQUNR-UHFFFAOYSA-N	406.504	3.830	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)c(C)c1	19929319	TVGACMRCIPLOEY-QFIPXVFZSA-N	422.525	3.842	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1	20171060	AURPMZSYPFKSDI-OAQYLSRUSA-N	424.472	3.530	30	40	HHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2CCN(C(=O)c3cccs3)CC2)o1	21799706	CYCBQSQIYLEERV-CMDGGOBGSA-N	420.494	3.749	30	40	HHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1	23885072	CLRVNOUEDXWILB-UHFFFAOYSA-N	407.562	3.995	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	33936463	JCPUYIVWTASPNE-WNYOCNMUSA-N	411.498	3.561	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCCc2ccccc21)OCO3	35313621	OVHFIVTXVANBSQ-UHFFFAOYSA-N	403.463	3.907	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2ccccc2)C2CCCCC2)cc1	40134257	VSMUMVCXLOGCSX-QHCPKHFHSA-N	410.539	3.911	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1	257267993	MJULGNYIRNLUOU-XXBNENTESA-N	417.553	3.858	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccccc1Cl	408537840	XPJNUXQMGHIMLB-LBPRGKRZSA-N	420.650	3.704	30	40	HHEB	
COc1cc(OC)cc(C(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)c1	3401822	CQJSKSZTYMBRBW-UHFFFAOYSA-N	412.496	3.972	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1	12852382	MAZBKMILEUITCK-MNEFBYGVSA-N	400.475	3.700	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c1	18197650	GTXVLWKXBVIJPX-MPBGBICISA-N	408.483	3.773	30	40	HHEB	
COC(=O)COc1ccc2ccccc2c1/C=N/NCc1ccc(OC)c(OC)c1	20196744	WNTUXVRWYFNUDR-AFUMVMLFSA-N	408.454	3.533	30	40	HHEB	
CNC(=S)N(C)/N=C1\C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	33296732	OMLRQSQAINVHLI-JWGURIENSA-N	407.326	3.680	30	40	HHEB	
O=[N+]([O-])c1cc(Cl)ccc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1	58633766	WDDXODPLGPTBGK-YBFXNURJSA-N	405.819	3.821	30	40	HHEB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccccc1Br	101429843	PAKMABAUKZBOOW-XDJHFCHBSA-N	402.208	3.548	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc(Br)c1	102925228	YKFWELSENZIPIG-UYTDBDHRSA-N	420.259	3.500	30	40	HHEB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C/c2ccco2)=N1	1107332	WZYNWVLMUUPGDS-KMDAILJESA-N	411.270	3.537	30	40	HHEB	
COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc2c1	1354782	PMUKGLCLYAHIBA-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(C(C)(C)C)cc2)N2NN=NC2=N1	1417464	QBJANNZTWOOBLK-IBGZPJMESA-N	417.469	3.892	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1F	2625410	ULLGOGHSPZIIJK-UHFFFAOYSA-N	412.446	3.730	30	40	HHEB	
COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1c(F)c(F)cc(F)c1F	2789871	ZZOACUXSVUIIDL-TXNBCWFRSA-N	412.368	3.967	30	40	HHEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCOCCO)cc1	6693050	WMCLUKZUUPOWFW-OAQYLSRUSA-N	423.509	3.571	30	40	HHEB	
C#CCOc1ccc(C[C@H]2SC(=S)N(CCc3ccccc3)C2=O)cc1OC	8112810	UVGJMOXNDMAHDD-HXUWFJFHSA-N	411.548	3.721	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)c(OC)c1	8995513	PTBOGLXAAOWGJC-OYHNWAKOSA-N	402.454	3.711	30	40	HHEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/Nc3nc4ccccc4s3)NC2=O)cc1	15057068	FJUIUVWCZQQETK-OAHLLOKOSA-N	411.512	3.548	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc(F)c(F)c2)nnc1-c1ccncc1	16788614	OLOWYGFFSQGTQY-UHFFFAOYSA-N	401.442	3.925	30	40	HHEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@H](C)CN1CCOCC1	95984524	MSLKGDOZSCEEAD-OAHLLOKOSA-N	408.955	3.509	30	40	HHEB	
Cc1ccccc1-n1nnnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	3302896	JLLZUBAYSAOWBV-UHFFFAOYSA-N	410.528	3.514	30	40	HHEB	
O=C(/N=C1\NN(c2ccccc2)C(=O)\C1=C1\CCCCCN1)c1ccccc1Cl	4815028	JPSHNPFILCLBFZ-HNENSFHCSA-N	408.889	3.848	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1cccs1	5488617	GTLIFBQJZIPSKA-SELCWUDQSA-N	402.491	3.651	30	40	HHEB	
Cc1ccccc1-c1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccc(C#N)cc2)C1	8299685	RUMCKAJNTFXQQC-PZJWPPBQSA-N	409.489	3.955	30	40	HHEB	biogenic,in-vitro
CSc1nnc(C(F)F)n1/N=C/c1c[nH]nc1-c1ccc(Br)cc1	8782511	KSDHABUZNOEWDN-FBCYGCLPSA-N	413.251	3.972	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4ccccc4OC)CC3=O)n2)cc1	9476697	VAOJSAAKXWKTBG-UHFFFAOYSA-N	407.495	3.540	30	40	HHEB	
CN(C)c1ccc([C@@H]2C3=C(CCCC3=O)NC3=N[C@H](c4ccccc4Cl)NN32)cc1	32818807	OULVUZNVEYEONB-YADHBBJMSA-N	421.932	3.932	30	40	HHEB	
CCC/C(Cl)=N\O[C@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	97956081	ZZQPWGNQUKBVJW-YTRQYYDFSA-N	413.755	3.748	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)nn1	100689559	JPNRULCQUYBBPM-UDWIEESQSA-N	402.863	3.690	30	40	HHEB	
N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	101021483	GIYYCLPFHQQRRU-DCMTUUCISA-N	420.472	3.702	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1	103298559	CMQOMMHTOXNBTL-DAFNUICNSA-N	424.526	3.552	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@]2(C)CCN(c3ccc(Cl)cc3)S2(=O)=O)cc1	225946461	YPGMFMOQDPVDFW-FQEVSTJZSA-N	420.918	3.842	30	40	HHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1OC	408706130	VRCVUIWAHRLDRT-UHFFFAOYSA-N	414.527	3.851	30	40	HHEB	
N#Cc1cccc(C(=O)N2CCC3(CC2)OCC[C@@H]3CCOCc2ccccn2)c1	575405088	RXMUSOKDAMNNIX-NRFANRHFSA-N	405.498	3.571	30	40	HHEB	
CNC(=S)N(C)/N=C1/C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21	1064606	OMLRQSQAINVHLI-CJLVFECKSA-N	407.326	3.680	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccs1	4035866	DOEVIDRSAFGRKU-FQEVSTJZSA-N	420.494	3.958	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c(C#N)c1C	4570284	VWVXEUJHRXOMKX-UHFFFAOYSA-N	403.529	3.664	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nnc(NCc3ccccc3)s2)n1	7985674	AFRSMGFJUIBGBH-ZDUSSCGKSA-N	401.542	3.884	30	40	HHEB	
CCn1cc(/C=C2/Oc3cc(OCC(=O)OC)ccc3C2=O)c2cc(OC)ccc21	8990843	DWJMJWGJDIEFEU-ZVBGSRNCSA-N	407.422	3.838	30	40	HHEB	
O=C(/C=C/c1cc2c(cc1Br)OCO2)c1cccc(N2CCOCC2)c1	11334718	IFRZBNLPQOASRD-SNAWJCMRSA-N	416.271	3.911	30	40	HHEB	
COc1cc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)ccc1O	12391449	DHBBBXWBGMLJPZ-ADLMAVQZSA-N	410.455	3.825	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2ccc(C)cc2C)CC1=O	16903092	BOKOJBZYOPNUKA-WOJBJXKFSA-N	419.525	3.595	30	40	HHEB	
N#C[C@H](c1ccccc1)N1CCN(c2ncnc3ccc(Br)cc23)CC1	95455185	SITQHQNPYLRNDX-LJQANCHMSA-N	408.303	3.779	30	40	HHEB	
Cc1cc(C)cc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCN(C)C)c1	108050855	YQTXPZPEMVHEBS-XUKXGFMLSA-N	424.570	3.825	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1	115746758	NOKIVDCSUYABLJ-UHFFFAOYSA-N	420.918	3.942	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-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	222246747	JKQPECWDYAOZKA-MHCXALJJSA-N	417.421	3.550	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2CCC[C@@H](C)C2)n1	225924975	SKVVZQPUNUDHOM-MRXNPFEDSA-N	408.575	3.706	30	40	HHEB	
Cc1nc(N/N=C/c2ccc(N(C)C)cc2)nc(N(C)c2ccccc2)c1[N+](=O)[O-]	5330501	NVKJFXWPFJRUHD-HYARGMPZSA-N	405.462	3.973	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc(Cl)c1	6187452	CAQPJGSBSQDWLG-SFHVURJKSA-N	401.846	3.573	30	40	HHEB	
COc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1ccc(Cl)cc1	8110817	YRUVWHFLALAJQE-UFWORHAWSA-N	413.655	3.937	30	40	HHEB	
C[C@@]12C(=O)N(/N=C/c3cccc4ccccc34)CC(=O)N1CCc1c2[nH]c2ccccc12	9034003	MGBKZBZTBBSGAX-MWMRXLLSSA-N	422.488	3.797	30	40	HHEB	biogenic
COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cccc(CO)c4)C3=O)n2)cc1	12275657	UONPTIUKYZQOAN-CLCOLTQESA-N	421.482	3.502	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccnc2)cc1	13214912	FDULJJSNBPJMRU-LJQANCHMSA-N	405.410	3.560	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCCC#N)n2CC(C)C)c1	22675938	LWBURSRHRDTAKZ-UHFFFAOYSA-N	421.592	3.637	30	40	HHEB	
CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc(Br)c1O	32116949	PMRCEBXULLEFEN-NKVSQWTQSA-N	419.279	3.721	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634301	APJIVGXKTXMEBR-ZPIPZWBKSA-N	421.371	3.641	30	40	HHEB	
C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	32789515	KATGNQSHLULRLX-UHFFFAOYSA-N	422.510	3.572	30	40	HHEB	
C=CCOc1ccc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409103581	AKJHJNJYNMMRPE-VCHYOVAHSA-N	424.198	3.605	30	40	HHEB	
CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)ccc1OCC(=O)O	409211496	OAKVEJXDGWEKKQ-CZZIWQEQSA-N	406.504	3.638	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)c1O[C@@H](C)C(=O)O	409221499	RDWRRCAULXDUBT-HWJOJHONSA-N	412.467	3.781	30	40	HHEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3ccccc3)nc(N3CCOCC3)n2)c1	4718885	QWRDRZPODWVYSI-HZHRSRAPSA-N	403.490	3.515	30	40	HHEB	
COc1ccc(Br)cc1CN(C)C(=O)[C@H](C)Oc1ccc(C#N)cc1	9053144	HPESBGZATPMUCX-ZDUSSCGKSA-N	403.276	3.755	30	40	HHEB	
COc1ccccc1C(=O)N1CCN(c2oc(-c3cccc(Cl)c3)nc2C#N)CC1	9409850	JPFPEMYELANIJE-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
O=[N+]([O-])c1ccc([C@H]2CCCC/C2=N\OS(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1	12960425	MOGOEBIVIPOJAY-QFPXGYFVSA-N	419.415	3.922	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccs2)c1	17160093	FPQMJVZCLBWXDE-IBGZPJMESA-N	423.494	3.622	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	19015400	YJWSUICXUBCRLW-ZEQRLZLVSA-N	418.537	3.548	30	40	HHEB	
O=C(NCC#CCOc1cccc(C(F)(F)F)c1)C(=O)c1c[nH]c2ccccc12	90610466	CLDZIEIMSSRKPD-UHFFFAOYSA-N	400.356	3.568	30	40	HHEB	
C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	100973277	QHSYCHDBBPDENP-ZFDMEJTGSA-N	412.945	3.949	30	40	HHEB	
COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2cc(Cl)cc(Cl)c2)C1=O	408532614	INFSLRXAMMDOFY-ZDUSSCGKSA-N	406.225	3.604	30	40	HHEB	
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	408725338	OBFMCPUTWAYGKX-LEVVNKFLSA-N	411.801	3.649	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OC)cc2)C1=O	409004875	BYGNYZSWNGQOFF-AQTBWJFISA-N	423.490	3.865	30	40	HHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N\Nc2ccc(C(F)(F)F)cn2)c1O	409107442	PVPJVOJRPIYTCV-IPKBDRFQSA-N	405.130	3.923	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl	409302279	CQHSRAKIENMYMH-UHFFFAOYSA-N	421.638	3.911	30	40	HHEB	
C=CCn1c(SCc2nc3ccccc3c(=O)[nH]2)nnc1-c1ccc(OC)cc1	4735909	RVVQZYCUMFYOLL-UHFFFAOYSA-N	405.483	3.669	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)(C)C)C2=O)cc(OCC)c1O	5007584	PEBLNUCMXJSNFG-LFIBNONCSA-N	419.499	3.897	30	40	HHEB	
CCOc1ccc([C@@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	5054945	NGZPDEDGPCUSTO-MOXQZVSFSA-N	406.442	3.603	30	40	HHEB	
CCOc1cc(/C=C2/C(=O)N(CC)C(=S)N2C)ccc1OCc1ccccc1C#N	5509664	NPRAKVMRPCDYEK-UNOMPAQXSA-N	421.522	3.956	30	40	HHEB	
N#Cc1c(NC(=O)CCSc2nnnn2C2CCCC2)sc2c1CCCC2	8327877	NWYBGZSOAREPDF-UHFFFAOYSA-N	402.549	3.721	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)N[C@@H](C)c1ccccc1Cl	15584661	GVFUYENEILVXIL-WNSKOXEYSA-N	423.900	3.682	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccncc1	17782772	RFTOSAVDHWFTGS-NRFANRHFSA-N	424.497	3.731	30	40	HHEB	
C=CCc1ccccc1OC[C@H](O)CN1CCN(c2cc(Cl)ccc2C)CC1	20347339	SAMUCOGWEOWWGS-OAQYLSRUSA-N	400.950	3.939	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1	20673732	QADDQNRWYIBJEY-GOSISDBHSA-N	405.502	3.622	30	40	HHEB	
Brc1cccc(Nc2nc3nonc3nc2N/N=C\c2ccco2)c1	35113080	FMALHTROFLWZKM-IUXPMGMMSA-N	400.196	3.558	30	40	HHEB	
CCOc1cc(/C=C2/CCOc3c(C)cccc3C2=O)ccc1OCC(=O)N(C)C	96988718	XECLRSSLJYNCEL-AQTBWJFISA-N	409.482	3.910	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	409053934	DUCFRECZIVFTRJ-XDHOZWIPSA-N	424.434	3.852	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O	409090196	MFUCAAMGRZTDGK-XFFZJAGNSA-N	416.282	3.657	30	40	HHEB	
CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1[C@H](CC)N(C)C	4494772	CSHCOXPBMBQTDY-KRWDZBQOSA-N	400.552	3.693	30	40	HHEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1	5326595	YKLCSXAEHAXTCR-UHFFFAOYSA-N	405.863	3.644	30	40	HHEB	
COc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)o2)cc1	12418688	UAIDAOMYRPNRTD-FMIVXFBMSA-N	414.465	3.688	30	40	HHEB	
CNC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2F)N(Cc2sccc2C)C1=O	32803691	UBCYBYGGPXPHPE-FSXJBPCSSA-N	409.483	3.603	30	40	HHEB	
Cc1cc(SCC(=O)NCC2CCN(CC#N)CC2)c(C)cc1Br	78878882	DRYSKSQWEOIOTO-UHFFFAOYSA-N	410.381	3.510	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102501544	NZRNZQXYJWNAGZ-NHFXJNLRSA-N	415.405	3.612	30	40	HHEB	
O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1cccs1	102800525	OLOHCOANCCXIBT-REQDGWNSSA-N	403.872	3.879	30	40	HHEB	
C=CCNC(=O)NC(=O)COC(=O)/C(=C\c1ccc(Cl)cc1)c1ccc(F)cc1	104339454	NMFKGRLWGMDSPE-PDGQHHTCSA-N	416.836	3.575	30	40	HHEB	
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(CC)cc2)c(C#N)c1C	408628006	PHZNHWZGSBFZFU-UHFFFAOYSA-N	401.513	3.794	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1	868621	YEXQWILLFDNBGY-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
Cc1cc(Br)ccc1NC(=O)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F	4119721	MTYLHCVKAXBXES-CFNZNRNTSA-N	405.214	3.806	30	40	HHEB	
C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@H]3c3ccccc3)ccc2O1	6160673	YTMUEDRHVNYOJV-OHEPNIRZSA-N	419.477	3.767	30	40	HHEB	
C#CCOc1ccc(C[C@@H]2SC(=S)N(Cc3cccnc3)C2=O)cc1Cl	6295417	KCUKARRWXJLIHV-KRWDZBQOSA-N	402.928	3.719	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1	6605977	HCWFDXKNXDPLRE-SSDOTTSWSA-N	404.662	3.840	30	40	HHEB	
C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1ccc(C#N)cc1	7243767	DNAHWQMEJNDPBU-INIZCTEOSA-N	400.486	3.982	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1cccc(F)c1	8132266	ANNQXTZVMZBJFK-MRXNPFEDSA-N	415.490	3.972	30	40	HHEB	
C[C@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C#N)cc1	8274002	MPOALEPBAVDOHZ-AWEZNQCLSA-N	420.542	3.947	30	40	HHEB	
C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc(NC(=O)C2CCCC2)cc1	12649421	ISQCDQOXHJAZES-UCQKPKSFSA-N	403.479	3.657	30	40	HHEB	
Cn1c(Cc2cccs2)nnc1SCC(=O)Nc1c(C#N)oc2ccccc12	23482720	HVZTVKBALQKSHH-UHFFFAOYSA-N	409.496	3.816	30	40	HHEB	
Cc1ccc([C@H](C)NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1C	31619520	JGJDAHZXZHTXJW-INIZCTEOSA-N	418.522	3.895	30	40	HHEB	
CC(C)c1cc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)nn1C(C)(C)C	45014123	FRUSJAVKSOFESY-UHFFFAOYSA-N	407.562	3.981	30	40	HHEB	
C[C@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1cc(Cl)sc1Cl	64100292	NPGIIQHMVIVKRI-IUCAKERBSA-N	402.321	3.674	30	40	HHEB	
CCN(CC)C(=O)[C@H]1CCCN(CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)C1	100187296	CKDQWADAOFNASG-HGFVNXKRSA-N	418.541	3.692	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC(C)C)cc2)cc1	102374143	SDRHMAAPPPWJSP-HOGKFDNTSA-N	422.525	3.766	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1cccc(F)c1)c1ccc(F)cc1	4626068	LFMHAUMOLPNFIH-IBGZPJMESA-N	409.392	3.509	30	40	HHEB	
CNc1ccc(Br)cc(C(=O)/C=C/c2cc(OC)ccc2OC)c1=O	4667387	LMDHMXMMSHLMOX-XBXARRHUSA-N	404.260	3.764	30	40	HHEB	
N#CC1(c2ccccc2)CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2O)CC1	5899870	KRLOKAKLWXCTJM-UHFFFAOYSA-N	411.310	3.945	30	40	HHEB	
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	8558706	YKICZZBLQRCABX-UHFFFAOYSA-N	400.500	3.678	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccs2)cc1OC	18198420	DFDRJIAFNOZOGL-ZUOKHONESA-N	408.483	3.773	30	40	HHEB	
CN(Cc1cccc(C#N)c1)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1	44485544	PESPJYIFIXRPPX-UHFFFAOYSA-N	404.491	3.804	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2cccc(Cl)c2)cc1	102510604	WILPJHOPGGQEPX-WOOAAIBNSA-N	415.873	3.807	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1	408614680	GGAZHSQDJSSCGQ-OAHLLOKOSA-N	411.889	3.556	30	40	HHEB	
CCCCc1ncc(CN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)[nH]1	585295084	ZMFQGUSAPPXKMM-NRFANRHFSA-N	416.533	4.280	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2ccc(Br)cc2)sc2c1CCC2	1917346	AQJLWBVVJQFHQO-UHFFFAOYSA-N	405.273	3.666	30	40	HHEB	
C=CCc1ccc(OCc2cc(=O)n3cc(Br)ccc3n2)c(OC)c1	8428299	WNAPIIXWAKVAAJ-UHFFFAOYSA-N	401.260	3.773	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1c1nc2ccccc2s1	9885207	AAZWZCYJCZLZBO-SFHVURJKSA-N	406.511	3.769	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3ccnn3Cc3ccc(Cl)cc3)cc2C1=O	15641408	VCOFBTWFAQQCSN-UHFFFAOYSA-N	420.856	3.619	30	40	HHEB	
CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	20195768	DOFZRDVSZCEKNY-WSDLNYQXSA-N	423.307	3.997	30	40	HHEB	
N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(-c2ccco2)c2c1CCCC2	20573362	WKWGPGBQLFJTLN-UHFFFAOYSA-N	402.454	3.647	30	40	HHEB	
Cc1cc(Oc2ncccc2C#N)ccc1NS(=O)(=O)c1cc(C(=O)O)ccc1C	32913167	RQEBGPDNWKYJQK-UHFFFAOYSA-N	423.450	3.861	30	40	HHEB	
CC(=O)c1ccc(NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)c([N+](=O)[O-])c1	40149292	TWVGQBOQQRBXIH-UHFFFAOYSA-N	422.420	3.621	30	40	HHEB	
CCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc3c(c2)OCO3)c1OCC	44842574	WAXATVOYHTXQSB-CMDGGOBGSA-N	413.426	3.808	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCOC)cc1	102860940	PGHFWUALPIJJIK-JBCNATCCSA-N	409.482	3.852	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N2CCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1	224476184	KWQBHSOJLAQAPX-UHFFFAOYSA-N	412.555	3.998	30	40	HHEB	
C=CCN(c1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1)S(C)(=O)=O	408544702	ITLGODSZVCLPKC-UHFFFAOYSA-N	412.555	3.734	30	40	HHEB	
CCOC(=O)CN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	408916262	AKNKMYNZPIZWIZ-VCHYOVAHSA-N	409.467	3.565	30	40	HHEB	
N#Cc1ccc(CN2CCC(COc3ncc(Br)cn3)CC2)c(F)c1	1775996107	VHMYKKSEKIYUEU-UHFFFAOYSA-N	405.271	3.541	30	40	HHEB	
CCc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	1436764	GDGPHTHPVVWBQU-PGAZUGQPSA-N	407.469	3.999	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc([N+](=O)[O-])cc1	2625470	NLTHSFMDGQBWGI-UHFFFAOYSA-N	420.454	3.642	30	40	HHEB	
C=CCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c([nH]c3ccccc32)c1=O	5106781	GTKXFMRKYZOAMN-UHFFFAOYSA-N	418.522	3.781	30	40	HHEB	
Cc1ccc(-n2nnnc2/C(=C/N(C)C)C(=O)c2ccc(C(F)(F)F)cc2)cc1	5546473	CANRIXBZAXBOPK-SFQUDFHCSA-N	401.392	3.775	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1	6444674	XITIDUPJMQRZCV-QGZVFWFLSA-N	423.450	3.787	30	40	HHEB	
Cc1cc(Br)ccc1/N=C/[C@H]1C(=O)NC(=S)N(c2ccccc2)C1=O	8873430	SIUWVPTWDQZPSW-ANKPHQHTSA-N	416.300	3.524	30	40	HHEB	
N#CCSc1nc2ccccc2c(=O)n1Cc1ccc(C(=O)NC2CCCC2)cc1	12414607	DVOGFGRAYMAACL-UHFFFAOYSA-N	418.522	3.733	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cc(C)cc(C)c2)cc1	17091437	UJTBLCYPRGKOTB-XLIONFOSSA-N	418.493	3.787	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1ccccc1F)OCO3	35311296	VDYMIOVCSCVIQF-UHFFFAOYSA-N	407.405	3.598	30	40	HHEB	
O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccco2)/C1=C(\O)c1ccc2c(c1)OCCO2	102889842	OLNMYUOYEAVHGW-MRJHHRETSA-N	417.417	3.673	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)o1	222263365	DSLONOBPASJHBV-PMNGTHLVSA-N	405.410	3.694	30	40	HHEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccc(C)cc4C(C)=C[C@H]3[C@@H]2C1=O	253529939	YJULUHDKCLEFCY-MLCQCVOFSA-N	412.489	3.639	30	40	HHEB	
CCOc1cc(/C=N/NC(N)=S)c(Br)cc1OCc1ccccc1	408859570	VGDGINYFTVVAIF-KEBDBYFISA-N	408.321	3.594	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1	409092071	SRYOIQPYICKNHY-SSZFMOIBSA-N	401.484	3.599	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c1O[C@@H](C)C(=O)O	409239627	HSPBTTNNIHXFCE-MFVBVHDHSA-N	412.467	3.747	30	40	HHEB	
O=C1CC(c2ccccc2)CC(=O)C1=CNc1ncnc2c1ncn2Cc1ccccc1	2132574	WYSAHNIXWMMMIF-UHFFFAOYSA-N	423.476	3.886	30	40	HHEB	biogenic
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc2c(c1)OCO2	2204899	VNNCLDWKGDRNAT-UHFFFAOYSA-N	414.512	3.576	30	40	HHEB	
O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc2ccccc2c1	5544882	JFILTVSFPKFBDD-UHFFFAOYSA-N	403.415	3.910	30	40	HHEB	
N#Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1	6146792	TXDTWQWYHCJEDE-UHFFFAOYSA-N	413.405	3.890	30	40	HHEB	
Cc1nc(SCC(=O)NCc2ccccc2)c(C#N)cc1C(=O)Nc1ccccc1	8988203	BMXFOYYXKMLEOD-UHFFFAOYSA-N	416.506	3.923	30	40	HHEB	
Cc1cc(/C=N/c2cccc(C(=O)O)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	59248623	VATJOOBURWAHAZ-FOKLQQMPSA-N	406.394	3.939	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	118917408	AQDMZQPKLWZHOB-LZEQQHAISA-N	400.515	3.596	30	40	HHEB	
CC(=O)O[C@@H]1CC[C@H]2[C@@H]3C=CC4=C/C(=N\NC(N)=S)CC[C@]4(C)[C@H]3CC[C@@]21C	118935772	DYZQSOYFSLCQGL-OGUDLJLQSA-N	401.576	3.846	30	40	HHEB	
Cc1ccccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O	408740650	HUSYUURJHLHKIH-DGURAOSJSA-N	416.300	3.524	30	40	HHEB	
CC[C@H](C)Oc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409408671	ZABYCMQEEWMUFV-TUEPYVCHSA-N	417.303	3.767	30	40	HHEB	
C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O	4085409	HFYFGNBWXFQNGS-XOBRGWDASA-N	414.465	3.538	30	40	HHEB	biogenic
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1ccc(F)cc1	8346014	BUUKSFSDYNCLQG-INIZCTEOSA-N	415.490	3.972	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827517	HFYLXCZOPNBZRR-IBGZPJMESA-N	420.421	3.783	30	40	HHEB	
N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1CSC1=NCCS1	9556276	QZAZHKVAXVXMND-UHFFFAOYSA-N	417.537	3.751	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)cc1OC	17029288	KNVRRPMBPGDYSC-AOMKIAJQSA-N	402.454	3.711	30	40	HHEB	
N#Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	18085642	HAEOQDVDOUCFCG-SWYJSODDSA-N	403.441	3.784	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1	18197655	GTXVLWKXBVIJPX-YUNKPMOVSA-N	408.483	3.773	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)c(C)c2)CC1=O	33320900	XRYJUVBFGFECFD-UXHICEINSA-N	419.525	3.595	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccncc1)c1ccc([N+](=O)[O-])cc1	59566486	AVTPOGSVVMEQMK-QADUPLGGSA-N	415.453	3.757	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(F)cc1	102562547	QLIXVNLINKPYKM-YDJIHCHBSA-N	413.445	3.681	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccco1	104191099	RXDPLQGWGCCPIN-GHNGSUTGSA-N	411.845	3.642	30	40	HHEB	
CCOc1cc(OCC)c(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408750958	UNVNHOMDZRKUQV-OCKHKDLRSA-N	409.240	3.996	30	40	HHEB	
CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2206509	FTRXDISOAYOKBY-LJQANCHMSA-N	415.497	3.515	30	40	HHEB	
CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1OC	3410819	CGNPFSOSSLIWMJ-OAHLLOKOSA-N	413.547	3.797	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@@H](C)c1ccccc1Cl	15584656	GVFUYENEILVXIL-NPMXOYFQSA-N	423.900	3.682	30	40	HHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c(C)c1	15643924	IZBCMAPHGUKFGB-UHFFFAOYSA-N	411.527	3.523	30	40	HHEB	
C[C@@H](c1nc2ccccc2s1)N1CCN(CCC(=O)Nc2cccc(C#N)c2)CC1	26263005	VDAHAIOAZVGAEM-KRWDZBQOSA-N	419.554	3.875	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccncc2)cc1F	26459218	BEMUAAGURMCABU-LJQANCHMSA-N	408.385	3.601	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3Cc2ccccc2Cl)c2ccccc21	32071345	CEPCMABVLDUOMU-HSZRJFAPSA-N	416.868	3.842	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1	219752222	SGXDWYAQUTTYHH-IBGZPJMESA-N	420.918	3.697	30	40	HHEB	
C=CCc1cc(/C=C2\S/C(=N\CC)N(CC)C2=O)ccc1OCC(=O)OCC	408852502	GPUFDHNDJMNTNA-WJACMBERSA-N	402.516	3.669	30	40	HHEB	
CCOC(=O)COc1ccc(-c2c(-c3ccccc3)cnc(N)c2C#N)cc1OC	408982035	XJXITVUEICVVGD-UHFFFAOYSA-N	403.438	3.820	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1	2428106	VVQGOXMRSUNUTM-JOCHJYFZSA-N	418.493	3.855	30	40	HHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1	4092728	OBEOSQSLOYDRRT-HXUWFJFHSA-N	404.422	3.852	30	40	HHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2C)cc1	4699897	KCKCEZBMTNMGFX-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccncc2)C3=O)cc1OC	5145758	XSIBRLDRJXJYLK-NHDPSOOVSA-N	403.390	3.934	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1	6202346	LSYWVJHHHJINGE-KRWDZBQOSA-N	400.360	3.844	30	40	HHEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1	14200656	KTQHNXFONMLFEP-GOSISDBHSA-N	402.267	3.611	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)C(C)(C)c2ccccc21	17821615	RICMNHLWWWEPFX-MTJSOVHGSA-N	402.450	3.566	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc2c(c1)OCO2	18068861	JLXARJZNFFGUJA-HLGQQVFSSA-N	415.446	3.535	30	40	HHEB	
CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)NCc2ccc(C#N)cc2)C[C@H]1C(C)C	30881983	TUYHFHUDOZRYSA-FKBYEOEOSA-N	410.562	3.738	30	40	HHEB	biogenic,in-vitro
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1	102927461	MAKUNYQOVPTZNL-FXZWFTQCSA-N	413.495	3.748	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCc3ccccc3C2)cc(N2CCC[C@H](C)C2)n1	260721010	VOMMMDYGLUKIQW-KRWDZBQOSA-N	422.602	3.748	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OC	408855346	LWRBWQHGVSXXBG-XDHOZWIPSA-N	420.465	3.716	30	40	HHEB	
CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O	409194048	MTKYWSFYXLAJIA-LZYBPNLTSA-N	402.237	3.967	30	40	HHEB	
CCOc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409362442	UVOPYYCFQCIXKW-UHFFFAOYSA-N	402.454	3.791	30	40	HHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OCC)c1OC(C)C	409404419	LFHQAWUFQUAVGM-IDPBPBMLSA-N	408.498	3.742	30	40	HHEB	
Cc1nn(C)cc1-c1ccc2c(c1)C1(CCOCC1)CN2C(=O)c1ccccc1C#N	585105663	ACSYVGPNZAJYRK-UHFFFAOYSA-N	412.493	3.976	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2ccncc2)c1	801609	OBEOSQSLOYDRRT-FQEVSTJZSA-N	404.422	3.852	30	40	HHEB	
C=CCSc1nnc2c(n1)O[C@H](c1cccc(C)n1)N(C(C)=O)c1ccccc1-2	2113694	VMUOVXRTOXQVKF-HXUWFJFHSA-N	405.483	3.964	30	40	HHEB	
O=S(=O)(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1ccccc1	3181760	NPDGVEHAZQNWPF-BUVRLJJBSA-N	420.469	3.991	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1Cc1ccccc1	3490974	VSJZHVWTTIQKON-HSZRJFAPSA-N	420.538	3.591	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccccc1F	4681895	MUNZFYRGLDTGGK-GOTYSUTNSA-N	413.474	3.981	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccs1	19938570	XZVCALFZVALXDS-SFHVURJKSA-N	402.491	3.807	30	40	HHEB	
N#Cc1cccnc1N1CCC([C@H]2CCCCCN2S(=O)(=O)c2ccccc2)CC1	69877977	RBCLVUVUJBTUDU-JOCHJYFZSA-N	424.570	3.803	30	40	HHEB	
CCCNc1ccc(C#N)cc1NC(=O)c1ccc(S(=O)(=O)N[C@H](C)CC)cc1	78878840	KFIHSFQPBGINII-OAHLLOKOSA-N	414.531	3.709	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)c1	102718409	XMIBPMHSCLFJSC-LFVOPCPISA-N	408.385	3.757	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)c1	222557454	WCDNFJJKUYFKSU-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
COc1c(/C=C2\SC(=Nc3ccccc3C)NC2=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]	408720877	GVMDINUWDYJFKA-NVNXTCNLSA-N	414.399	3.712	30	40	HHEB	
Cc1cc2[nH]c3c(C#N)c(OC(=O)N(C)C)c(-c4ccccc4)c(=O)n3c2cc1C	1609064	YYHQXOXBHCPZIX-UHFFFAOYSA-N	400.438	3.997	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccc(C)cc1	2454329	CKXQDVQBUUSQCA-UHFFFAOYSA-N	422.510	3.942	30	40	HHEB	
O=C1N/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1	5447065	GTTBQZWQRYDAAQ-LKKXKRCMSA-N	407.467	3.871	30	40	HHEB	
COc1cc(-c2nnc(S)n2/N=C/c2c[nH]c3ccccc23)cc(OC)c1OC	5558424	BZDKAQUTYFQSRB-SSDVNMTOSA-N	409.471	3.623	30	40	HHEB	
COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)c1	8023637	RBMHFILJQLTJPZ-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
COc1ccccc1NC(=O)COc1nc(C(C)C)c2c(c1C#N)CC(C)(C)OC2	12324930	GJDHPXFRAHINKU-UHFFFAOYSA-N	409.486	3.954	30	40	HHEB	
CCNC(=O)COc1ccc(/C=C/C(=O)c2cnn(-c3ccccc3)c2C)cc1OC	12811886	XQDLCEVYIAYLQF-ZRDIBKRKSA-N	419.481	3.600	30	40	HHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1	13690574	YMUFBTZSGVYLAV-LJQANCHMSA-N	422.872	3.853	30	40	HHEB	
Cc1ccccc1OCc1nc(C#N)c(NC[C@@H](c2ccccc2)N2CCOCC2)o1	27794476	LASIQHPRZOWHSS-NRFANRHFSA-N	418.497	3.919	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cn(C)c4ccccc24)C3=O)CC1	32501347	MKKUYWVNQPLTQE-UCQKPKSFSA-N	417.509	3.638	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4ccc(C)cc4)nc3C#N)CC2)cc1	39404166	CBZQYXDJIALUGY-UHFFFAOYSA-N	416.481	3.883	30	40	HHEB	
COc1ccc2[nH]c(C)c(C(=O)C3=CN(C)CCc4cc5c(c(OC)c43)OCO5)c2c1	49543188	LRNRFBCAXFYJKV-UHFFFAOYSA-N	420.465	3.934	30	40	HHEB	biogenic
N#Cc1cccc(OCCN2CCC3(CC2)C[C@H]3c2nc(-c3cccnc3)no2)c1	71890633	OLRNEOVEDWKVFD-FQEVSTJZSA-N	401.470	3.652	30	40	HHEB	
C=CCc1cccc(CN2CCC[C@@H](c3cc(=O)[nH]c(-c4ccncc4)n3)C2)c1O	72393023	ZEGVUOBYRWUEPV-LJQANCHMSA-N	402.498	3.646	30	40	HHEB	
COC1CCC(NC(=O)C2C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)CC1	102219138	CCUYHRBABHEYMM-UHFFFAOYSA-N	419.259	3.867	30	40	HHEB	
CCOC(=O)COc1ccc(Cl)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F	409045398	IPSCPYHBLCKNKX-TXNBCWFRSA-N	424.700	3.996	30	40	HHEB	
C=CCn1c(COc2ccccc2-c2ccccc2)nnc1SCC(=O)N(C)C	2623030	GKJIHQZLPQPNCN-UHFFFAOYSA-N	408.527	3.890	30	40	HHEB	
CN1/C(=C\C(=O)CSc2nnc(-c3cccs3)n2N)C(C)(C)c2ccccc21	4500316	XZIQEOUDUPWROK-BOPFTXTBSA-N	411.556	3.693	30	40	HHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(C)c2)ccc1OCC#N	4503823	HFIZJSNPSWHXST-OAQYLSRUSA-N	420.469	3.563	30	40	HHEB	
CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2)CC1	7388321	MUGQGUYGODYFJT-UHFFFAOYSA-N	408.477	3.644	30	40	HHEB	
C=CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	8666354	KIJSWTZBZRWQNK-KBNZVFGVSA-N	415.537	3.883	30	40	HHEB	
COc1ccccc1C(=O)Nc1ccc(OCC(=O)Nc2ccc(C#N)cc2)cc1	8735050	GLCDHKDEJHBAHY-UHFFFAOYSA-N	401.422	3.837	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(F)cc1	12654823	YRXRQXWKHPQWOT-UHFFFAOYSA-N	407.854	3.906	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccc(Cl)cc1	14069634	IIXILSCBNSFZJI-UHFFFAOYSA-N	420.951	3.929	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2OC)cc1	18222935	AQOJRIXMLFYRIZ-QRQCRPRQSA-N	402.454	3.711	30	40	HHEB	
COc1cc(/C=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O	31854363	POQVSPHJDYXGDL-OCKHKDLRSA-N	400.416	3.887	30	40	HHEB	biogenic,in-vitro
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCc1ccc(Cl)cc1Cl	32824555	LUPOQYCHZQOERY-UHFFFAOYSA-N	416.312	3.816	30	40	HHEB	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccco1	59523100	ORYWAHGTJZDRPW-SLIIDIDTSA-N	406.464	3.585	30	40	HHEB	
C=CCc1cc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)cc(OCC)c1O	72339881	FHOSAFGNAQNELM-UHFFFAOYSA-N	418.497	3.635	30	40	HHEB	
COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)ccc1O	100648468	YVDSOGRWEOYYED-DMZKTXOQSA-N	419.481	3.648	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1	102526516	RUOLHLHPXOZJIH-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
O=C1C(=O)N(c2nncs2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	102799592	UVIQAHSJIHOTEH-DPEHCCBOSA-N	415.833	3.957	30	40	HHEB	
O=C(COc1ccccc1/C=N/Nc1ncccc1[N+](=O)[O-])Nc1ccc(F)cc1	409099999	OZOHRECOZWKPRT-FSJBWODESA-N	409.377	3.592	30	40	HHEB	
C[C@@H](Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)C(=O)O	409406620	XYABZDJANIJKLF-MRXNPFEDSA-N	413.433	3.798	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC	4699903	YPVARQFDSUKSCS-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O	5861940	JTRYHTZZJWMQOJ-UHFFFAOYSA-N	408.841	3.925	30	40	HHEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccccc1Br	6816329	WHMJXUOHCMXQGF-CQSZACIVSA-N	404.289	3.697	30	40	HHEB	
N#Cc1ccc(CN2C(=O)NC(c3ccc(F)cc3)(c3ccc(F)cc3)C2=O)cc1	12813841	KHFOYXWIMYDWBE-UHFFFAOYSA-N	403.388	3.832	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@]12C(=O)Nc1cccc(Cl)c1C	13016372	QBSFLNPKOHGNLI-QFIPXVFZSA-N	409.873	3.752	30	40	HHEB	
CCc1ccc(/C=C2\Oc3c(ccc(O)c3CN(CCOC)CCOC)C2=O)cc1	13816411	LXSUKGSIUCEPSV-JCMHNJIXSA-N	411.498	3.666	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1cccs1	13843786	JURCUCZLSHZEBI-ZDFMDHJUSA-N	408.501	3.734	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(Cl)cc1	17179927	FFRICEHGUGYCEH-IBGZPJMESA-N	415.873	3.882	30	40	HHEB	
Cc1cccc(NC(=O)CSc2nc(N3CCOCC3)c3c(c2C#N)CCCC3)c1	20573702	QROUHFQTWMJXIS-UHFFFAOYSA-N	422.554	3.708	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	101318147	ZYWDSBPQRVKZPQ-NJOYMBDGSA-N	420.600	3.875	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1	102522756	BMBFIMSBPSKEFI-WOOAAIBNSA-N	415.873	3.725	30	40	HHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102533739	UXPDKWNZCWKJFM-ISYIFQNYSA-N	413.857	3.646	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1cccc(C)c1	4814695	OLQRQHQJRRFQCT-UHFFFAOYSA-N	400.533	3.584	30	40	HHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9244006	MUTRVXSMVLHADA-IBGZPJMESA-N	424.409	3.766	30	40	HHEB	
C=CCN(CC(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)c1ccc(Cl)cc1	9501512	KTZRTLYAPUABJA-UHFFFAOYSA-N	417.289	3.948	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCC(=O)N3CCCCC3)nc(-c3ccccc3)c2CO1	12321848	VCMVBJVLZOKKSL-UHFFFAOYSA-N	405.498	3.863	30	40	HHEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NC1CCCCC1	12421182	MRIIFANDDKWLFA-UHFFFAOYSA-N	400.504	3.742	30	40	HHEB	
COc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)c(OC)c1OC	12561023	YTUOONGMAKUCRO-OEAKJJBVSA-N	403.910	3.518	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Br)s3)CC2)cc1	24002040	XMRZUKHPONURRS-SOFGYWHQSA-N	416.344	3.740	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1	33936387	UJNPDSQLJPFCOY-VOZBZGINSA-N	417.889	3.516	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	36638704	HMJPYOTYMAODMM-AHZLXWKPSA-N	421.371	3.641	30	40	HHEB	
COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)c1	44165955	GBFFSDLAPPRYFP-UHFFFAOYSA-N	414.465	3.748	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)s1	102740407	RVPWMNXABHBNCQ-UYTDBDHRSA-N	411.508	3.838	30	40	HHEB	
N#Cc1c(NC(=O)[C@H]2CCC(=O)N2C(=O)OCc2ccccc2)sc2c1CCCC2	408738418	SEMLNBKMSPCALZ-QGZVFWFLSA-N	423.494	3.765	30	40	HHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OC(C)C	409364529	XKOVPJFBHJBWCE-UHFFFAOYSA-N	407.470	3.899	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	4649769	URDNHOLFMKVITJ-ICSRJNTNSA-N	411.429	3.592	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	8209898	SJCAJYPIQNXTQC-INIZCTEOSA-N	401.470	3.949	30	40	HHEB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	9265361	ZSUPCSNIJSROSQ-BKUYFWCQSA-N	424.460	3.941	30	40	HHEB	
C[C@]1(c2cc(F)ccc2F)NC(=O)N(Cc2c(F)c(F)c(F)c(F)c2F)C1=O	22224614	SYLLTOYHXLGBNU-QGZVFWFLSA-N	406.257	3.628	30	40	HHEB	
C=CCN(C(=O)[C@@H]1CC(=O)N(c2ccccc2OC)C1)c1nc2c(s1)CCCC2	23656576	KNEVGFSJDNHYDW-OAHLLOKOSA-N	411.527	3.603	30	40	HHEB	
CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c2ccccc21	28182777	BLAXCJVKIWJQCM-UCQKPKSFSA-N	417.509	3.730	30	40	HHEB	
C=CCn1c(S[C@H](C)c2nnnn2-c2ccccc2)nnc1-c1ccc(OC)cc1	40127462	NCGKWLZAJHZCIK-OAHLLOKOSA-N	419.514	3.969	30	40	HHEB	
C#CCOc1ccc(CN2Cc3ccccc3OC3(CCN(C)CC3)C2)cc1OC	72394180	WKMRLQRDYVNPKR-UHFFFAOYSA-N	406.526	3.566	30	40	HHEB	
Cc1sc(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c(C#N)c1C	96981598	STPRPTCYDRVWEN-UHFFFAOYSA-N	408.980	3.708	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2ccccn2)cc1	102805323	KTJGFUQIYMJYHS-JBCNATCCSA-N	416.433	3.725	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1	102879426	BLNSJFQATRYDIB-XGALWYBDSA-N	407.466	3.604	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccccc2OCC)C1=O	409052160	INQPGFFCIANGNE-JXAWBTAJSA-N	423.490	3.947	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(Cl)ccc3C)c2C)C(=O)NC1=S	635652	XECIHHGFGOXLOU-LICLKQGHSA-N	413.930	3.869	30	40	HHEB	
C=C(C)CN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	1320647	VPFTUPRXDKIQOA-FQEVSTJZSA-N	400.272	3.832	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)cc1	1462347	OOZNIJAHMWMJAP-FQEVSTJZSA-N	405.450	3.730	30	40	HHEB	
COc1ccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)o2)cc1	2620018	PXUHSPMDJZYOSB-UHFFFAOYSA-N	412.446	3.923	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1	2636353	DYOOAALKCVOUOV-OAQYLSRUSA-N	409.515	3.733	30	40	HHEB	
CCOc1ccc([C@H]2O[C@@]34CCCC[C@H]3[C@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	5054944	NGZPDEDGPCUSTO-XHIHJMKYSA-N	406.442	3.603	30	40	HHEB	
Cc1ccc(NC(=S)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1C	5900542	DHDADXHKCXNRII-UHFFFAOYSA-N	403.305	3.709	30	40	HHEB	
C=CCn1c(SCc2nc(-c3ccccc3OC)no2)nnc1-c1ccncc1	7216415	PRBKMLPRQANVAU-UHFFFAOYSA-N	406.471	3.877	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9419987	HWRLUAOOVCCYMP-XZHYIPMRSA-N	424.588	3.513	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)c(OC)c4)CC3=O)n2)cc1	13552020	FOWYRIZEPGPTNA-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1OC	14091832	LOGWLXNVTKMPOC-UHFFFAOYSA-N	424.526	3.803	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)C2CC2)C1	19015910	DZILZAPPKIBQIY-RUZDIDTESA-N	406.501	3.966	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NC(C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	224480644	AJVDZDDZRDPEBO-UHFFFAOYSA-N	406.935	3.855	30	40	HHEB	
COc1cccc(-c2cc(C(F)(F)F)nc(N/N=C/c3c(C)nn(C)c3F)n2)c1	252499597	SCFOLAMEXVJDCN-NUGSKGIGSA-N	408.359	3.798	30	40	HHEB	
Cc1cccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c1	408741441	LZEMRXGKEPNQFH-VYXQJKENSA-N	416.300	3.524	30	40	HHEB	
Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)S1	408881885	MMUKFJKPGUCOPA-WJDWOHSUSA-N	403.891	3.970	30	40	HHEB	
N#Cc1cc2c(nc1N1C[C@H]3CN(c4ncccc4C(F)(F)F)C[C@@H]3C1)CCCC2	2298071697	ZWJRAHOKXCGNKO-IRXDYDNUSA-N	413.447	3.818	30	40	HHEB	
Cc1cccc(C(=O)ON2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1	1383906	OTCDRGGTNJKWAM-BBITVKMKSA-N	409.441	3.959	30	40	HHEB	
C=CCOC(=O)c1c(N)n(CCc2ccc(OC)cc2)c2nc3ccccc3nc12	2194023	GXJFHDWIFHPRLP-UHFFFAOYSA-N	402.454	3.761	30	40	HHEB	
CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	5860847	HDGBDYTWGZXONF-OAHLLOKOSA-N	412.471	3.743	30	40	HHEB	
CC(C)(C)OC(=O)Nc1cccc(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1	7434294	YVOIOLLFOHPYAG-UHFFFAOYSA-N	401.463	3.533	30	40	HHEB	
Cc1c(C)n(Cc2cccnc2)c2ncn3nc(CO/N=C/c4ccccc4)nc3c12	9060906	LWNNERADBDXDIB-RPPGKUMJSA-N	411.469	3.690	30	40	HHEB	
O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)NC1=O	9763370	VYHDKRKOEYVMFQ-XBUYPFFFSA-N	412.254	3.650	30	40	HHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3nc(N)nc(N)c32)cc1	10339121	CCJVMTZCAWQBII-DNVCBOLYSA-N	413.481	3.608	30	40	HHEB	
COc1ccc([C@H](/N=C/N(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC	12413884	GUAYTNUHICKPRM-PWYGXMRTSA-N	409.486	3.949	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(C)c(OC)c3)n2)n[nH]c1=S	12791177	GXAHDHOEVMKBFN-UHFFFAOYSA-N	401.517	3.743	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCCCc4ccccc43)C2=O)c1C	12854286	KTERUWMTRSDONE-XMMPIXPASA-N	405.498	3.647	30	40	HHEB	
C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccco1	13693058	BOTBOADVOLUSJC-UHFFFAOYSA-N	414.483	3.978	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1	16736526	HBFQIBVEVPRPML-HXUWFJFHSA-N	404.422	3.770	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	17379847	JCZRVLWDCPUWKW-FMQZQXMHSA-N	424.649	3.573	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)C)cc1	32503525	BMERECOTHAXLAN-CQOSDQHZSA-N	408.589	3.848	30	40	HHEB	
N#Cc1nc(C2CC2)oc1N1CCN(Cc2ccc(Br)cc2F)CC1	32827789	WCRJNIYPCXEQII-UHFFFAOYSA-N	405.271	3.647	30	40	HHEB	
N#Cc1ccccc1NC(=O)c1c(O)c2sccc2n(Cc2ccccc2)c1=O	65215625	JMWQNMIFTJBACF-UHFFFAOYSA-N	401.447	3.941	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1cccs1	102754491	AKJHXDCXZHCUFZ-LFVOPCPISA-N	409.511	3.603	30	40	HHEB	
CCN1C(=O)/C(=C/Nc2ccccc2)S/C1=N\Nc1nc(C)c(C(C)=O)s1	104302393	HAGYLYAKAZORDG-DDJYZJNBSA-N	401.517	3.886	30	40	HHEB	
Cc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	220359999	RGYJUEMOURDJAL-CQSZACIVSA-N	405.907	3.508	30	40	HHEB	
C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c1	409350053	WZHVINFOWXLKQM-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O	409391213	HZGSXSDMSSROAO-ODLFYWEKSA-N	420.446	3.739	30	40	HHEB	
C=CCn1c(=O)n(-c2ccc(Cl)cc2)c(=O)c2c3c(sc21)COC(C)(C)C3	2215954	GYHFUOTXVWCCJE-UHFFFAOYSA-N	402.903	3.905	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccccc1C	2323753	UAHMBUMRPMJKDS-UHFFFAOYSA-N	422.510	3.942	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2cccnc2)[C@H]1N(O)C(=O)Nc1ccccc1	13137072	GCWVHZJBZDBROL-SLDJAQPHSA-N	401.517	3.777	30	40	HHEB	
CN1C(=O)C[C@@H](C(=O)Nc2cccc(C(=O)O)c2)S/C1=N\c1cccc(Cl)c1	13423900	KHAOTMYGMSJZTR-RHNCAKJLSA-N	417.874	3.628	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1	26022856	JAGVSPIPDKYNJE-FGSXEWAUSA-N	401.526	3.823	30	40	HHEB	
C[C@H]1CCc2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2C1	34878999	SGKAPAQOKPOBJJ-ZDUSSCGKSA-N	417.556	3.596	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	224953037	WGJQESFGGWCZHS-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	409045692	HDAJPUNCVUAUQM-RRERASOBSA-N	408.457	3.921	30	40	HHEB	
COc1cc(N2CCCC2)c(OC)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	409093686	BCOQXUOCPXHHPR-UDWIEESQSA-N	415.406	3.566	30	40	HHEB	
Cc1cccc(C(C)(C)C)c1NC(=O)C(=O)[C@H](c1cnc2ccccc2n1)[N+](=O)[O-]	1629313	UQSVDDAHQADYIA-IBGZPJMESA-N	406.442	3.761	30	40	HHEB	
C[N+](C)(C)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1Cl	1885187	GHNKRRRLBVSGTO-UHFFFAOYSA-O	410.719	3.978	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3	3319866	ZOTPDWJDJLDRFF-DZGCQCFKSA-N	417.600	3.920	30	40	HHEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1	4484641	KOKWDOGIAVEJCZ-UHFFFAOYSA-N	414.918	3.842	30	40	HHEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4cccs4)ccc(=O)n2C3)cc1	5437603	NKQVZWNYGKEJMY-FUHWJXTLSA-N	401.491	3.708	30	40	HHEB	biogenic,in-vitro
Cc1cccc(C)c1-n1c(C)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1C	6547445	SVWAFXFRSUYNGT-LGJNPRDNSA-N	422.508	3.923	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1	7171916	YDKCNOBTAVCXIX-GFCCVEGCSA-N	401.442	3.924	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1c(F)cccc1Cl	12874220	OLAQFLITGSTDHA-KRWDZBQOSA-N	422.913	3.759	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3cccnc3SC)n2)n[nH]c1=S	30688689	WQTIBNBFRBABNW-UHFFFAOYSA-N	404.546	3.543	30	40	HHEB	
Cc1cc(C#N)ccc1Oc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1[N+](=O)[O-]	58344162	ZDRVNRBIPNUUJA-AWEZNQCLSA-N	415.471	3.988	30	40	HHEB	
COc1ccc(-c2noc([C@H]3CCCN3C(=O)c3ccc(C#N)cc3)n2)cc1OC	98212290	SZRRNKHQYYVJGF-QGZVFWFLSA-N	404.426	3.603	30	40	HHEB	
CCCCCCCCCC(=O)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(C)cc1	102084677	VIJHZZMYFICAEU-FQEVSTJZSA-N	401.551	3.791	30	40	HHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)ccc1O	102488785	KRULOHOKQPCVAI-YDJIHCHBSA-N	405.406	3.616	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(NC(C)=O)cc1	408636978	DWDTUJRPYYIKPS-UHFFFAOYSA-N	420.498	3.526	30	40	HHEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Cl)c1OCC(=O)O	408931601	NSZGRTDGAVFALC-YDZHTSKRSA-N	418.877	3.789	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(OC)c3OC)ccc21	8958722	KDGVVWRHCNXNCJ-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
N#CCCN(C(=O)COC(=O)c1n[nH]c2ccccc12)c1cccc(C(F)(F)F)c1	9714467	ZETGTTJDYDARQN-UHFFFAOYSA-N	416.359	3.685	30	40	HHEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(OC)c3)S2)c1	13685369	QGPVBOLNRLRVIC-NKWDDMGQSA-N	413.499	3.684	30	40	HHEB	
COc1ccc(/C=N\OCc2nc3c4c5c(sc4ncn3n2)CCCC5)cc1OC	13809903	PHMNDAPQFYCRCU-RMORIDSASA-N	423.498	3.786	30	40	HHEB	
O=C(O)c1cccc(N/N=C/c2cc(Cl)cc(I)c2O)c1	13914735	SATGYALKYSGIPG-REZTVBANSA-N	416.602	3.794	30	40	HHEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2ccc(Br)cc2)CC1	14200657	KTQHNXFONMLFEP-SFHVURJKSA-N	402.267	3.611	30	40	HHEB	
CNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1	21356280	WOFYSDOAKZPOKI-HSZRJFAPSA-N	421.497	3.949	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102881073	MHHHGIKVIFNUMC-YDJIHCHBSA-N	415.405	3.612	30	40	HHEB	
CCOC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213694	DGHZLDFYBBEGLN-QYZOEREBSA-N	420.328	3.935	30	40	HHEB	
C#CCOc1ccc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1Br	409378729	QWOVXINQHTXMJG-MTJSOVHGSA-N	401.260	3.759	30	40	HHEB	
O=C(Nc1cccc([N+](=O)[O-])c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	3140365	REBAJOZXOJXEAT-LLVKDONJSA-N	412.164	3.728	30	40	HHEB	
CCSc1nc2n(n1)[C@H](c1cc([N+](=O)[O-])ccc1Cl)C1=C(CCCC1=O)N2	4777003	JCKQLLZPUITNJE-OAHLLOKOSA-N	405.867	3.974	30	40	HHEB	
O=S(=O)(N[C@@H](Cc1ccccc1)/C(O)=N/Cc1ccco1)c1ccc(Cl)cc1	6949971	VAUKNUZPDIFISA-IBGZPJMESA-N	418.902	3.979	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccccn1)n1nc(C(F)(F)F)nc1N2	7496245	ONGBRLCUFXWVAK-HWPZZCPQSA-N	401.348	3.701	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(O)cc2)cc1	12389296	ABLXFKFCSRJBFC-XOBRGWDASA-N	404.426	3.763	30	40	HHEB	
CN(C)/C=C1\C(=O)c2cnc3[nH]n(-c4ccccc4)c(=O)c3c2C[C@H]1c1cccs1	13639744	JRVVNLHTHVRGHN-QLENYVDCSA-N	416.506	3.743	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC)cc2)nnc1-c1ccc(C)cc1	13804555	FGSVJVMVDFFGPF-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
C=CCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(Br)cc2)s1	16008121	YBAIKPHXXDDPFA-SECBINFHSA-N	400.323	3.985	30	40	HHEB	
C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1cccc(NC(=O)c2ccc(C)o2)c1	17090266	NGSYBFFWQQIXAN-UCQKPKSFSA-N	415.446	3.682	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(O)c2)cc1	27988024	GHVVGAMKYQDZSM-HXUWFJFHSA-N	420.421	3.870	30	40	HHEB	
C#CCOc1ccccc1CN1CCN([C@@H](C)c2nc(-c3ccccc3)no2)CC1	97032701	GMWUHVJIGHKXOC-IBGZPJMESA-N	402.498	3.627	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	100201732	CTGCQGJXOKAURK-KVDUUCFMSA-N	417.421	3.550	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	169332401	CTGCQGJXOKAURK-UGGRIRCHSA-N	417.421	3.550	30	40	HHEB	
COc1ccccc1/N=C1\S[C@@H](C(=O)Nc2cccc(Cl)c2)CC(=O)N1C	884472	YCCALGFHIHTVLB-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	1091389	ISEXWGDFCNCGGU-PGAZUGQPSA-N	418.452	3.698	30	40	HHEB	
CC(C)=CCC/C(C)=C\COc1ccc(/C=C2\C(=O)N(O)[C@H](C)C(=O)N2O)cc1	5985542	JIGPABZIAJWQNM-MHBOYNLKSA-N	400.475	3.937	30	40	HHEB	
Cc1cc2c3c(c1)-c1c(ssc1=S)C(C)(C)N3C(=O)/C2=N/NC(N)=S	6167666	YUHFMGADUZGFED-VCHYOVAHSA-N	406.583	3.647	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1sccc1C)C(C(=O)OCC)=C(C)N2	8135236	CFSYTCXHHWUDKM-ZDUSSCGKSA-N	403.529	3.812	30	40	HHEB	
Cc1cc(C)n(-c2ccc(SCc3c(C#N)c(C)nn3-c3ccccc3)nn2)n1	10882840	MKBMNQKLQIQFNJ-UHFFFAOYSA-N	401.499	3.937	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1cccc(OCc2ccccc2)c1	18190412	SJAAYOORCBOPJY-OAQYLSRUSA-N	401.470	3.910	30	40	HHEB	
C/N=c1/scc(C)n1/N=C/c1cc(Br)c(O)c(Br)c1	102772430	COSUZGVXHAHASW-DKRWTUODSA-N	405.115	3.501	30	40	HHEB	
COc1ccccc1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O	409048565	SALZTDNQSDVMKS-RRERASOBSA-N	408.457	3.921	30	40	HHEB	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1ccccc1O	4865467	NSTYASZSPWAFFK-DEDYPNTBSA-N	412.427	3.547	30	40	HHEB	
C=CCn1c(SCC(=O)N(C)c2ccccc2)nc2c([nH]c3ccccc32)c1=O	5106726	SKHPBUWDFUFOPG-UHFFFAOYSA-N	404.495	3.819	30	40	HHEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	13424347	WHMLGAOOLFCTEZ-XZHXWOGCSA-N	421.444	3.973	30	40	HHEB	
C[C@]1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	14901547	MXHWBBGJNKNOFP-HXUWFJFHSA-N	423.270	3.541	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ncnn32)c1	18197653	GTXVLWKXBVIJPX-FKIZINRSSA-N	408.483	3.773	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2	22608700	CNRATYRQVGDMAX-MGNBDDOMSA-N	411.805	3.848	30	40	HHEB	
N#Cc1cccc(COc2cccc(NC(=O)CSc3nnc4ccccn34)c2)c1	53416492	RCIPYDAIKACCIQ-UHFFFAOYSA-N	415.478	3.911	30	40	HHEB	
COc1cc(=O)oc([C@@]2(C)O[C@H]2/C(C)=C\C(C)=C\[C@@]2(C)O[C@@H](C)[C@]3(C)O[C@H]32)c1C	100269122	OECUDTNQFAWZDD-YVHJPNOUSA-N	402.487	3.798	30	40	HHEB	biogenic,in-vitro
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1	408627807	QDAZIFGODRHTSZ-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	408804641	ZEABYKUZGXDOQQ-SDNWHVSQSA-N	412.829	3.580	30	40	HHEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(OC)cc3)cc2)s1	4732529	NAPCAUNBIHWTSN-XDHOZWIPSA-N	402.501	3.661	30	40	HHEB	
COc1cccc(-c2nnc(SCC(=O)N(CCC#N)c3ccc(C)cc3)n2C)c1	5978964	FGXAGPHNGJPGFC-UHFFFAOYSA-N	421.526	3.838	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9419575	RURSJFPPBULSRU-HTSCIXTASA-N	424.588	3.513	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1OC	18187833	KSSUKXWJTVEBHD-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
Cc1ccc(NS(=O)(=O)c2ccc(N/N=C3/CCSC3)c([N+](=O)[O-])c2)c(C)c1	21360961	GHVVPLMSRBMPLO-RGEXLXHISA-N	420.516	3.917	30	40	HHEB	
CC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1=O	21670435	JTEOTXKHQLNJNS-WZLQQZPBSA-N	417.509	3.724	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635318	JKXMCXTUKVBKKL-BOJWAVRLSA-N	418.943	3.517	30	40	HHEB	
CC1=C[C@@H](CNC(=O)C2CC2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	35442610	ZJFFXSVSDIYELY-VABKMULXSA-N	407.558	3.945	30	40	HHEB	biogenic,in-vitro
C=CCn1c(S)nc2cc(C(=O)N[C@@H](C)Cc3cccc(Cl)c3)ccc2c1=O	40113049	ZMVMQZYUHLRTRL-ZDUSSCGKSA-N	413.930	3.886	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)NCc2ccc(F)cc2)s1)[C@H]1CCc2ccccc21	95356881	RFVDGZRYAXAGKH-FQEVSTJZSA-N	420.513	3.730	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)S/C1=N\c1nnc(CC)s1	103604351	SCTFJLUEONMVJT-JORZPGEESA-N	400.485	3.589	30	40	HHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)c2C)c(C#N)c1C	112265342	AZXRBSUHPYGOGA-DKKDWKNYSA-N	416.481	3.707	30	40	HHEB	
COCCC[C@@]12C=C(OC)C(=O)C=C1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	1592449	MGRROSGQJHVTOU-NZCIYTFRSA-N	418.486	3.830	30	40	HHEB	
COc1ccc(C(=O)NC2=N/C(=C(/C(C)=O)C(=O)OC(C)(C)C)c3ccccc32)cc1	1889247	ZIKNNATVDLTAPR-VXPUYCOJSA-N	420.465	3.527	30	40	HHEB	
CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O	2233909	WCGZWKXCFBSISZ-VFYZMQMWSA-N	412.471	3.848	30	40	HHEB	
N#C[C@@H](C1=NS(=O)(=O)c2ccccc21)c1nc2ccccc2n1Cc1ccccc1	5072493	VYXSWTQMFFVVTB-SFHVURJKSA-N	412.474	3.883	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O	13482311	SXLZUMBCHUOBQR-CCMJGWDWSA-N	408.454	3.632	30	40	HHEB	
CC1(C)COc2c(N3CCOCC3)nc(SCC(=O)c3ccccc3)c(C#N)c2C1	19418248	MPNZWAMXDRPJER-UHFFFAOYSA-N	423.538	3.726	30	40	HHEB	
C=CCc1cc(C(=O)N2CCC[C@@H](Cn3nnc(-c4cccs4)n3)C2)ccc1OC	19559157	OTGUKMZGFYFUGY-MRXNPFEDSA-N	423.542	3.691	30	40	HHEB	
Cc1ncsc1C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	19562240	ILWZGDUDGBYMFZ-UHFFFAOYSA-N	422.554	3.567	30	40	HHEB	
N#Cc1nc(COc2ccc(-c3ccccc3)cc2)oc1NCCN1CCOCC1	20392389	ZLDBRBAQNRSWOH-UHFFFAOYSA-N	404.470	3.536	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc3n2CCCCC3)sc2c1CCCCC2	21465073	WUQYASLPJKGENX-UHFFFAOYSA-N	401.561	3.937	30	40	HHEB	
CSc1nnc(C)n1N/C(S)=N/C(=O)c1ccc(-c2cccc(Cl)c2)o1	33695119	UGZRKAIDRXAJBM-UHFFFAOYSA-N	407.908	3.892	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S/C1=N/c1cccc(C(=O)O)c1	100316668	NCLFRUZVOROHQN-QDGHFPKDSA-N	410.451	3.795	30	40	HHEB	
COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cccc(Cl)c2)o1	408772354	KXDJYVCQHXFMKH-FSJBWODESA-N	411.845	3.947	30	40	HHEB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c(C)c1	409358669	LAFQQBXCQGQFFO-UNOMPAQXSA-N	421.478	3.881	30	40	HHEB	
COc1ccc(N/C(=N\c2nc(C)cc(C)n2)NC(=O)c2ccccc2)c(OC)c1	2291402	JXRQPHULZWWHTO-UHFFFAOYSA-N	405.458	3.640	30	40	HHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@@H]4c2ccco2)cc1	5349170	RBCDZFYHNHKKLP-IBGZPJMESA-N	414.421	3.924	30	40	HHEB	
N#C[C@@H](C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1	8166247	DNKWVGAACVBPHK-HXUWFJFHSA-N	417.490	3.713	30	40	HHEB	
C=C(C)Cn1c(=O)n([C@@H]2CCOC(C)(C)C2)c(=O)c2c3c(sc21)COC(C)(C)C3	12389673	CECXQOFLZFAMQW-CQSZACIVSA-N	418.559	3.782	30	40	HHEB	
N#CCC(=O)N1CC[C@@H](c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)C1	19344201	SCZMONXKKDSSOD-LLVKDONJSA-N	405.405	3.706	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1	20231991	NSEJRDXFMVDGJM-QFIPXVFZSA-N	422.525	3.959	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	36638746	XREOIAYARHWCGU-GXXQIEGQSA-N	421.371	3.641	30	40	HHEB	
COc1cccc(O[C@@H]2C(=O)N(CCc3csc(C)n3)[C@H]2c2ccc(C#N)cc2)c1	48289941	ASXIDVDERQOYDK-VXKWHMMOSA-N	419.506	3.905	30	40	HHEB	
Cc1cccc(C(=O)ON2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1	100913531	OTCDRGGTNJKWAM-MYNGYRLFSA-N	409.441	3.959	30	40	HHEB	
Cc1cc(N/N=C/c2cc(Br)ccc2O)nc(-n2nc(C)cc2C)n1	4676738	SOABHEAPFASJTC-DJKKODMXSA-N	401.268	3.502	30	40	HHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1	4699832	HPKAVABYTZPGCE-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccccc2Cl)c1=O	5269859	GCAMHRORCCMITD-UHFFFAOYSA-N	408.801	3.582	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/[C@H](C)c1ccccc1	5754569	MAKUUJWVJWIQDZ-AUQXIXNCSA-N	404.492	3.827	30	40	HHEB	
CCCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c(OC)c1)C1=C(CCCC1=O)N2	5923760	UCQWIIVDJGKVFV-MRXNPFEDSA-N	413.499	3.551	30	40	HHEB	
CSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	8209272	NAWLSTNXEZLJMC-UHFFFAOYSA-N	417.556	3.912	30	40	HHEB	
COc1ccc(NC(=O)CO/N=C(\N)c2c(Cl)cccc2Cl)cc1Cl	9584139	MYUDJQJLKQOGCZ-UHFFFAOYSA-N	402.665	3.931	30	40	HHEB	
C[C@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	12607485	KLLZDDNCLSOITH-ZXOFLVKFSA-N	421.526	3.729	30	40	HHEB	
C=CCc1cc(C(=O)N2CCC[C@H](Cn3nnc(-c4cccs4)n3)C2)ccc1OC	19559153	OTGUKMZGFYFUGY-INIZCTEOSA-N	423.542	3.691	30	40	HHEB	
C=CCN(C(=O)[C@H](C)N1C(=O)c2ccc(C)cc2C1=O)c1nc2c(s1)CCCC2	22579678	HAEGSCOLAZQUQF-AWEZNQCLSA-N	409.511	3.534	30	40	HHEB	
N#Cc1c(CCCNc2ccc(C(F)(F)F)cn2)nn(-c2ccc(F)cc2)c1N	40149291	SKRUNHADQRYABF-UHFFFAOYSA-N	404.371	3.924	30	40	HHEB	
COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N(C)C)c2)cc1	59489791	AUAXCMNGNWGIIE-CJLVFECKSA-N	401.532	3.686	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C2CCC2)CCO1	72389277	LUSMVHCFIYWNNM-DEOSSOPVSA-N	424.566	3.658	30	40	HHEB	
CC[C@H](C)NC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O	100154782	ABFNWNIQFVRSHT-HNNXBMFYSA-N	410.514	3.663	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C)cc2)cc1	102798763	CUDZLHPMQSOLGO-GHNGSUTGSA-N	421.478	3.790	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2OC)cc1	102879935	OWVQBDNHIORVOP-JBCNATCCSA-N	419.433	3.919	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C1=O	169690782	SELYMCAUSVIPHV-VDRMDXBUSA-N	415.287	3.545	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@@H]2C=CCC2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257342749	ZPZSLRKGXRVAGK-HYBUGGRVSA-N	415.537	3.873	30	40	HHEB	
CCOc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1	408536482	ROYMAJXIVVQWRS-INIZCTEOSA-N	419.359	3.706	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc(Cl)cc1	408965993	YLNRPTTWVRGMHW-BPHBXOPHSA-N	415.902	3.828	30	40	HHEB	
COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N/Nc3ncccc3[N+](=O)[O-])c2C)c1	409105386	IXHPQNCHBTYMNV-FSJBWODESA-N	407.430	3.938	30	40	HHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cccn1-c1cccc(Br)c1	409363263	VHOWSPUPQFCDDB-UHFFFAOYSA-N	409.243	3.538	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)cc1	1209503	UQYZLXYJBJDVSW-HZHRSRAPSA-N	410.543	3.781	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1	5864461	FTGSSACNKDXGKV-CQSZACIVSA-N	412.471	3.601	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCc2cccc(C#N)c2)c1	5959827	IWDJVNHIUZMTOY-UHFFFAOYSA-N	406.463	3.740	30	40	HHEB	
CCOc1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)ccc1OCC(C)C	7779316	TZIGJXCNRLPBSE-MRXNPFEDSA-N	416.499	3.918	30	40	HHEB	
C=CCn1c(S)nnc1-c1sc(NC(=O)COc2ccccc2C)nc1C	12876415	GYUZRGAAHRMENM-UHFFFAOYSA-N	401.517	3.511	30	40	HHEB	
Nc1nc2n(n1)[C@@H](c1ccnc3ccccc13)C1=C(C[C@H](c3cccs3)CC1=O)N2	18200405	MUHHNGYNAIUPLV-YUNKPMOVSA-N	414.494	3.886	30	40	HHEB	
CSc1nc(-c2ccc(C(C)(C)C)cc2)c(C#N)c(N2CCC(C(N)=O)CC2)n1	19820448	IOTHJSIAPSZEHT-UHFFFAOYSA-N	409.559	3.736	30	40	HHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ocnc2C#N)cc1OC	26533170	UMMHFRMWEQFEPA-BRJLIKDPSA-N	414.425	3.862	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCCCC)c(OC)c1	28291248	GYCLXAGAPLKHOG-IBGZPJMESA-N	404.532	3.786	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3ccc(-n4ccnc4)cc3)n2)n[nH]c1=S	30689436	UHUVZLLXAQZJKK-UHFFFAOYSA-N	423.527	3.612	30	40	HHEB	
Cc1ccc(C)c(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)c1	33285999	QQAVUZHBDDQGMI-JHGXHUTESA-N	411.483	3.592	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2cnc[nH]2)c1	36612953	UAQDWRKDIGSDFF-OAQYLSRUSA-N	417.465	3.548	30	40	HHEB	
CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C#N)cc1F	78758222	OGOIROICNJCXEO-WWKNUYBVSA-N	411.521	3.671	30	40	HHEB	
COC(=O)c1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1C(=O)OC(C)(C)C	204401259	XQEOSZVSBAEVFS-UHFFFAOYSA-N	401.268	3.510	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)cc1[N+](=O)[O-]	222262493	CELONTQVWDTBAW-PMNGTHLVSA-N	405.410	3.694	30	40	HHEB	
NC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)c(Cl)c3)NC2=O)cc1	408962120	GUNRFKFQVKWQNY-CHHVJCJISA-N	422.293	3.749	30	40	HHEB	
CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Cl	409133495	MSHKODKNJQHZNH-CQSZACIVSA-N	412.269	3.856	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc3c(c2)n(C)c(=O)n3C)S/C1=N/c1ccc(F)cc1	409243884	YNYNESPVRNVQQA-ISFSXHQYSA-N	410.474	3.640	30	40	HHEB	
COC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O	409292843	IDTKSKSGJPBAQA-UHFFFAOYSA-N	419.481	3.878	30	40	HHEB	
COc1ccc(/C=N/N2C(=O)/C(=C/c3cc([N+](=O)[O-])ccc3O)SC2=S)cc1	3166790	NUUJPEYAQVPDIO-KPUGQTCVSA-N	415.452	3.544	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)oc2c1	6663449	MGGVAJUXAUEOEV-UHFFFAOYSA-N	407.422	3.966	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1ccco1	6785047	JXZIFYWKKRTIEO-GROYHEBESA-N	417.531	3.507	30	40	HHEB	
COc1ccc(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1	6924767	WZIRURYQKSQBNF-FLFQWRMESA-N	415.409	3.822	30	40	HHEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1	9334020	BFGKWLVQLUXXIO-HVESIFNPSA-N	420.248	3.890	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccco1	20190082	JWDZDEUEIOLIQJ-GOSISDBHSA-N	402.878	3.853	30	40	HHEB	
N#Cc1c2c(c3nncn3c1NCCc1ccccc1)CN(Cc1ccccc1)CC2	20676586	INFCGBVURMRBNK-UHFFFAOYSA-N	408.509	3.814	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634282	HKLKAXSJZXHCQJ-VFAFWLKOSA-N	414.980	3.686	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(C)cc2)n(C)c1=O	97954731	YSMUJBNPEYWMDD-UHFFFAOYSA-N	409.534	3.717	30	40	HHEB	
C#CCOc1ccc(CN2[C@H]3CC[C@H]2CC(O)(c2ccc(OC)cc2)C3)cc1OC	100765493	SSORAFCGEFCJDX-SFTDATJTSA-N	407.510	3.730	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	102858540	OJMGOLHPPPOZAZ-NHFXJNLRSA-N	415.405	3.925	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)C2(C#N)C#N)cc1	218223249	WUCZMSOSZNYGBQ-IAGOWNOFSA-N	401.285	3.731	30	40	HHEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)cc1	223899246	XQRVVAYESWOWMI-UHFFFAOYSA-N	409.891	3.512	30	40	HHEB	
COc1ccccc1COc1nn(Cc2ccc(Br)cc2)c(N)c1C#N	225843811	HLIMLKOOEZXETK-UHFFFAOYSA-N	413.275	3.735	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	408801332	VGLBVCHLUVMIFX-LDADJPATSA-N	406.438	3.543	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc([N+](=O)[O-])c2)c1=O	5270717	LQLIQXCTISAPKC-UHFFFAOYSA-N	408.801	3.582	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cccc(N/N=C2/SC(=N)N=C2c2ccccc2)c1	6710716	ZIHKVFLBGGFBKM-AATXMEFRSA-N	415.544	3.613	30	40	HHEB	
COc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)ccc1OCc1ccc(C(=O)O)o1	16214773	CSFQARRJEWPHES-YVNNLAQVSA-N	411.366	3.720	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(C)C	32507982	IVNZMIGTSDNTOQ-JDGZLABWSA-N	408.589	3.848	30	40	HHEB	
CN(C[C@H](c1cccs1)N1CCOCC1)c1ccc(C#N)cc1Br	95976208	MIOAFMFQDQXMQX-QGZVFWFLSA-N	406.349	3.892	30	40	HHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)cc1	102879743	JGJSXCGGDIOBRF-YDJIHCHBSA-N	417.417	3.688	30	40	HHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@@H]4C3=O)o2)ccc1Cl	169332104	DQVLZPDJSKGTCB-MONBGLCUSA-N	424.840	3.829	30	40	HHEB	
Cc1ccc(CCCN2CCCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)o1	585293387	GJLOHMSDWMCRHK-QFIPXVFZSA-N	402.502	4.548	30	40	HHEB	
CCCCCCCc1ccc(C(=O)N[C@@H](C(=O)NCC(=O)OCC)C(C)C)cc1	1505840597	DUCODQZEURDGRP-OAQYLSRUSA-N	404.551	3.633	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	1450450	UVDCOPJHGWRKKY-SFHVURJKSA-N	423.356	3.813	30	40	HHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccccc2)cc(OC)c1OC	4987434	DEAUDTCDHQTNCH-DOTOQJQBSA-N	407.466	3.717	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccccc3s2)cc1	6303727	USEJABQTHKGPBZ-UHFFFAOYSA-N	413.524	3.911	30	40	HHEB	
Cc1ncccc1C(=O)NC1(C#Cc2cncc(C(=O)N3CCCC3)c2)CCCCC1	19582949	MFYKMPURFVJYEZ-UHFFFAOYSA-N	416.525	3.505	30	40	HHEB	
COc1cc(/C=C/C(=O)N[C@@H](C)c2cccc(-n3ccnc3)c2)ccc1OCC#N	72303272	QEDYRJOUMJQHDM-LKUPDRCFSA-N	402.454	3.674	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)[C@H](c1ccc(Cl)cc1Cl)c1c([nH]c(=O)[nH]c1=O)N2	100130191	MCRCXKMTSFNIRE-ZDUSSCGKSA-N	406.269	3.571	30	40	HHEB	
Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301796	XTQLHTOZELFIFF-NJOYMBDGSA-N	420.600	3.562	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)c1	102510243	GLPBRPVRSJVJMP-JBCNATCCSA-N	418.424	3.851	30	40	HHEB	
CCCCCCCCNCc1cc(Br)c(OCC(N)=O)c(OC)c1	105342685	QIOKKQIARBKAQB-UHFFFAOYSA-N	401.345	3.772	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccccc2F)S(C)(=O)=O)cc1	220597942	GBFRWHMJMGUTAJ-GOSISDBHSA-N	406.479	3.574	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)ON=C2c2ccccc2)cc(OCC)c1OCC(=O)O	409079880	BZRCFWXHGSXBJC-PDGQHHTCSA-N	407.422	3.622	30	40	HHEB	
COc1ccc(CN2C(=O)C[C@H](C(=O)O)S/C2=N\c2ccc(Cl)cc2)cc1	2220443	VGMIQLUKTYONIY-BSBNDGSWSA-N	404.875	3.955	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Cl)cc1	6265885	NWNMRJCMYNFAPI-GOSISDBHSA-N	401.846	3.573	30	40	HHEB	
CCOc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC#N	6595602	INPNEHNWHSVHQJ-WYMPLXKRSA-N	408.483	3.520	30	40	HHEB	
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2ccccn2)c1	6831255	IVXLYRZRJSUCRG-UZLBHIALSA-N	417.490	3.712	30	40	HHEB	
CC(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9530840	GRHIUUURJPXILJ-FMQZQXMHSA-N	417.211	3.857	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1	12970035	XXEWWRWOYLZLNV-IBGZPJMESA-N	401.422	3.658	30	40	HHEB	
N=C1S/C(=C\c2ccc(I)o2)C(=O)[C@@H]1c1nccs1	13045050	DZDBAHKTPVKZBZ-PNNFAKIXSA-N	402.238	3.759	30	40	HHEB	
COc1cccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC	40287155	FSAPWDXQFNRKKY-BBATYDOGSA-N	408.414	3.659	30	40	HHEB	
C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1	224890159	OJCBKMDTPYSWLS-UHFFFAOYSA-N	409.305	3.789	30	40	HHEB	
CCOc1ccccc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2	409075586	XJBHIEZYAWFYGS-UHFFFAOYSA-N	409.482	3.973	30	40	HHEB	
Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)n(-c2cccc(Br)c2)n1	524298090	PRYDQCXONRXMOG-UHFFFAOYSA-N	417.288	3.616	30	40	HHEB	
C[C@H]1c2cc3c(cc2CCN1CC(=O)Nc1cc(Cl)ccc1C#N)OCCCO3	5450742	WXQLORWPBXGBAE-AWEZNQCLSA-N	411.889	3.931	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)O)c2)nnc1-c1cccc(C)c1	6479033	IYZYCLIWNDHYDY-UHFFFAOYSA-N	408.483	3.869	30	40	HHEB	
COc1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc(OC)c1OC	9422192	VNKGFAPNSYIOGA-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccs3)CC2)cc1	12143976	RCIHZRLNRIJHQO-QHCPKHFHSA-N	419.550	3.559	30	40	HHEB	
CCOC(=O)[C@H](NC(=O)c1ccc(C#N)cc1)c1c(C)nn(-c2ccc(F)cc2)c1C	12755708	PBQDTKCKFVBHLL-OAQYLSRUSA-N	420.444	3.534	30	40	HHEB	
Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)O)cc3)CC(=O)N2C)cc1C	13661153	TXLADILENRKEAD-JEBJBBSMSA-N	411.483	3.592	30	40	HHEB	
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1cc(O)c(O)c(Br)c1	15015939	SSKFTBQUHJUQLN-QPEQYQDCSA-N	409.236	3.891	30	40	HHEB	
O=C1c2ccccc2C(=O)N1/N=C\c1cc(Br)cc(Br)c1O	19879208	HQGQFDIUHQQQJD-WSVATBPTSA-N	424.048	3.547	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C(C)c3cc(C)ccc3N1[C@H]2C(=O)c1ccccc1	253529937	YJULUHDKCLEFCY-CWBXHPNXSA-N	412.489	3.639	30	40	HHEB	
C=CCc1cc(/C=N\c2cc([N+](=O)[O-])ccc2OC)cc(OC)c1OCC(=O)O	408850114	GGCBYTKIHRIYPI-NHDPSOOVSA-N	400.387	3.555	30	40	HHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC3CCCC3)c3ccccc23)C1=O	409133402	LKESEESZFMDSKF-UNOMPAQXSA-N	409.511	3.922	30	40	HHEB	
Cc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1	409377316	GEBWUGFOZYYYDZ-LPYMAVHISA-N	417.303	3.746	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21	5976468	BVOOUEWQWSAGKB-FDGPYGQJSA-N	404.466	3.946	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2c3ccccc3CC[C@H]2C)n(C[C@@H]2CCCO2)c1C	9945423	PRMPYDXAKVGHSO-UZLBHIALSA-N	406.530	3.935	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)c1	20061893	NDNLUNNHFJGNBN-UHFFFAOYSA-N	420.918	3.942	30	40	HHEB	
CCOc1cc2c(cc1NC(=O)COc1c(Cl)cc(C#N)cc1OC)O[C@@H](C)C2	25052965	DYKCXNBEZHKHDB-LBPRGKRZSA-N	416.861	3.960	30	40	HHEB	
N[C@H](CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O	68591421	BXKFUPMZIZHAAD-UWTATZPHSA-N	423.581	3.797	30	40	HHEB	biogenic
CO[C@H]1CC[C@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)CC1	100197844	WFOGFXTWEPFRHH-OYRHEFFESA-N	423.557	3.806	30	40	HHEB	
CCOc1ccccc1/N=C/[C@@H]1C(=O)NC(=S)N(c2ccc(Cl)cc2)C1=O	408741020	JGRPIBCVIBHSIJ-VPNURPJOSA-N	401.875	3.505	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1cccc2cccnc12	408742042	OYHOUQHDWZNVPN-QCXKMSLLSA-N	408.870	3.655	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O	409139618	BMSRGTJJKFDLAZ-GZTJUZNOSA-N	412.829	3.696	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccccc2Cc2ccccc2)cc1	3438123	PCPJFISOJXPJNU-UHFFFAOYSA-N	406.507	3.994	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC	5017840	SRJISTVTQYIXCE-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
N#CC1(c2ccccc2)CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	5682055	HCNZWYQECHCUEO-UHFFFAOYSA-N	405.317	3.695	30	40	HHEB	
N#Cc1c(/N=C/[C@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2ccccc12	6240779	BNZQORORQMJYDZ-URMYYVDKSA-N	404.476	3.539	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@@H](C)c1cccc(Cl)c1	12788023	OIGDFOIBCUOZNC-NPMXOYFQSA-N	423.900	3.682	30	40	HHEB	
C[C@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)N(C)C1(C#N)CCCCC1	57524993	XUTXIURLXJYSQZ-HNNXBMFYSA-N	402.926	3.952	30	40	HHEB	
O=S1OC[C@@H]2[C@@H](CO1)[C@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100066746	RDYMFSUJUZBWLH-FLMVNYLGSA-N	406.929	3.690	30	40	HHEB	in-vitro
COC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc21	408780703	IOSUEWHSDMZQLA-ZDLGFXPLSA-N	409.442	3.845	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(I)c2)c1C	3291839	QNGTZJBNBSLHHT-UHFFFAOYSA-N	423.250	3.935	30	40	HHEB	
CCN(CC)c1ccc(S(=O)(=O)N(CC)CC)cc1/N=C/c1ccc([N+](=O)[O-])o1	5694274	NEDYYSGWPQXVJU-XSFVSMFZSA-N	422.507	3.815	30	40	HHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2c(C)noc2C)cc1OC	7734691	KZMBNSIRRFFLPX-SFHVURJKSA-N	400.475	3.686	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1	8209900	SJCAJYPIQNXTQC-MRXNPFEDSA-N	401.470	3.949	30	40	HHEB	
N#Cc1ccc(NS(=O)(=O)c2ccc(Br)cc2Br)cc1	37574834	WTLNGCWHGNRGMT-UHFFFAOYSA-N	416.094	3.884	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1	102498431	WMGULXIGISFJIA-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118935717	RDBVQCOSMYAJQC-JYLLKXNSSA-N	420.521	3.718	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCC(C)C)cc1)S(=O)(=O)c1ccc(C)cc1	224475548	FXJYGPUFFVKIMS-UHFFFAOYSA-N	400.544	3.758	30	40	HHEB	
C(#CCN1CC[C@@H](n2ncc3ccccc32)C1)CN1CC[C@@H](n2ncc3ccccc32)C1	556500591	JYMKHHIVWDNGLZ-DNQXCXABSA-N	424.552	3.583	30	40	HHEB	
COc1ccc(N2CCN(c3oc(COc4cccc(C)c4)nc3C#N)CC2)cc1	730252	MWENWBHVXGOXHO-UHFFFAOYSA-N	404.470	3.769	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCC(c2cccnc2)CC1	12664322	TYNKFXJRFRLLEB-NMVSFQQOSA-N	410.558	3.788	30	40	HHEB	biogenic
Cc1ccccc1NC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCCC2	20572927	YIKGGXFLJIVZNL-UHFFFAOYSA-N	422.554	3.708	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)cc1	22972941	OZHNPOWALWMZPV-UHFFFAOYSA-N	404.491	3.974	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	35124860	UDPNQCBTVHAMSP-UFFVCSGVSA-N	422.894	3.654	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccc(CC)cc2)n(C)c1=O	53368349	AFMAXVYHYLNVMN-UHFFFAOYSA-N	409.534	3.581	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nccs2)cc1	104181131	WUVSCAHVDFRUSF-GROYHEBESA-N	410.426	3.917	30	40	HHEB	
C(=N\c1ccc(C2=NCCN2)cc1)\c1ccc(/C=N\c2ccc(C3=NCCN3)cc2)cc1	104386701	GCVHCUVOGBWZNW-KUUUIRGPSA-N	420.520	3.887	30	40	HHEB	
Nc1c(C(=O)NCc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1	2251314	VSEDHUXFXXJKDJ-LQKURTRISA-N	420.476	3.979	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	4699862	ZBUIEDRPIUDZGI-GOTYSUTNSA-N	413.474	3.981	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1ccc(OC)cc1	5208588	GQKUCOUBOGXZSE-YJBOKZPZSA-N	400.548	3.927	30	40	HHEB	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/S/C(=N/c2ccc(F)cc2)NC1=O	6145505	FTMUCSMYBPUHHC-LZYBPNLTSA-N	403.391	3.643	30	40	HHEB	
CCCCOc1ccc(CNC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1	8828944	XXZTZNTYHILNJT-HZHRSRAPSA-N	401.532	3.881	30	40	HHEB	
Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4)nc32)n1	9060843	JZOLTALGKVMOJP-BRJLIKDPSA-N	411.469	3.939	30	40	HHEB	
C=CCOc1ccc(C(=O)N2CCC(c3nc4ccccc4cc3C(N)=O)CC2)cc1	12219391	AVVUIGHLKYGDLA-UHFFFAOYSA-N	415.493	3.918	30	40	HHEB	
COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN2CCn3cccc3[C@@H]2C)cc1	12642485	XJMQCPDWRNADPE-SFHVURJKSA-N	417.513	3.791	30	40	HHEB	
C[C@H]1Oc2ccccc2C=C1/C=C1\Oc2cc(OC(=O)N3CCOCC3)ccc2C1=O	12879333	ZPLFTSHDSUOVSG-VUZLNAKASA-N	419.433	3.841	30	40	HHEB	biogenic
N#CN/C(=N\c1ccccc1)S[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1=O	13573265	JTFSXGMVBSLNJR-HNNXBMFYSA-N	418.400	3.829	30	40	HHEB	
CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)cc1	24672207	AOXUZUCUUZBYGU-NRFANRHFSA-N	402.535	3.969	30	40	HHEB	
C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)c3ccccc32)cc1OC	45667839	ACHBIZRIOOQYKB-OQLLNIDSSA-N	414.255	3.833	30	40	HHEB	
CC(C)OC(=O)[C@@H]1C(C#N)(C#N)C(C#N)(C#N)[C@@]2(c3ccccc3)SC[C@@]1(C)S2	101733431	UOIARJHWTAQLRD-CDXJDZJCSA-N	422.535	3.727	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCCCCC2)cc(N2C[C@@H](C)C[C@@H](C)C2)n1	225925231	TXBKKSQUSIEVOV-CALCHBBNSA-N	402.612	3.812	30	40	HHEB	
COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)c(OC)c1	3312386	WHJMAVKRZMGXCB-PCLIKHOPSA-N	404.466	3.960	30	40	HHEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCOC)cc1	4955330	BVQNLWKTSKNIFK-OAQYLSRUSA-N	409.482	3.791	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(COc4ccccc4)nc3c2[C@@H]1c1ccco1	5347501	OOQAIIKLGGKQJE-LJQANCHMSA-N	402.410	3.684	30	40	HHEB	
N#CC1(C#N)[C@H](c2ccnnc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	13540641	DGDZSTIJJLMSAF-YTFSRNRJSA-N	403.445	3.761	30	40	HHEB	
COc1ccc(CCN2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1	18054987	GYYADJXQGLNYJJ-UHFFFAOYSA-N	421.522	3.582	30	40	HHEB	
N#CCCN(CCC#N)C(=O)COC(=O)CSc1cccc2cccc(Cl)c12	22527697	FINRPIIUXCHQOA-UHFFFAOYSA-N	415.902	3.784	30	40	HHEB	
CCN(CC)[C@@H](CNC(=O)/C=C/c1ccc(OCC#N)cc1)c1cccc(OC)c1	29787633	XGENHCVRUQHNSG-UDFXALJUSA-N	407.514	3.810	30	40	HHEB	
CC1=C(C(=O)OCCC#N)[C@H](c2ccccc2[N+](=O)[O-])C2=C(N1)c1ccccc1C2=O	33724818	LTDVJCMNTGTZJD-IBGZPJMESA-N	415.405	3.620	30	40	HHEB	
CCn1nc(C)c(-c2cc(C(=O)Nc3ccc(CC#N)cc3)c3cnn(C)c3n2)c1C	36616431	IJKYJBQOSULAAA-UHFFFAOYSA-N	413.485	3.787	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)cc1	44885620	HMOMCLYMBNUCNR-UHFFFAOYSA-N	414.527	3.819	30	40	HHEB	
Cc1cc(C#N)ccc1Oc1nc(CN2CCOCC2)nc2sc3c(c12)CCC3	58245577	YINYSEQULUQFIQ-UHFFFAOYSA-N	406.511	3.985	30	40	HHEB	
COC(=O)c1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	95117269	DVEMNSHBDIKSMN-QGZVFWFLSA-N	403.434	3.663	30	40	HHEB	
O=C(O)c1ccc(Cl)c(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1	408858627	ZPPFKSJQOBVPAU-DJKKODMXSA-N	413.655	3.981	30	40	HHEB	
CSc1ncccc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2	2635118	XXSQBAUIMZTANN-NSHDSACASA-N	401.513	3.657	30	40	HHEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OC2CCCCC2)C[C@@H](C)O1	4312965	KHMOANOOPDOELL-JFIYKMOQSA-N	408.502	3.726	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(OC)c1	6732453	CVZASSFXKAUNOZ-HXUWFJFHSA-N	407.422	3.666	30	40	HHEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cc(Cl)ccc2Cl)C1=O	8394373	VAOMPXRKROIFDI-LJQANCHMSA-N	402.237	3.515	30	40	HHEB	
COc1ccc(S(=O)(=O)Nc2cccc(C#Cc3ccccc3)c2)cc1NC(C)=O	12560622	HVVVPRYHKYQYRK-UHFFFAOYSA-N	420.490	3.854	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](CC)N(c2ccc(F)cc2)S(C)(=O)=O)cc1	13715826	GBWWZSJHNSYHQY-LJQANCHMSA-N	406.479	3.574	30	40	HHEB	
C=CCc1ccc(OCCn2c(CN3CCOCC3)nc3ccccc32)c(OC)c1	19939694	GTRFCJKCLIELRG-UHFFFAOYSA-N	407.514	3.685	30	40	HHEB	
O=C1/C(=N/Nc2ccccc2O)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	100006013	ZNFWYSFVBJBQIH-BSYVCWPDSA-N	401.382	3.519	30	40	HHEB	
Cc1ccc(S(=O)(=O)O[C@H]2CCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	1591983	MDNOTLODSMKMDL-PMACEKPBSA-N	424.540	3.725	30	40	HHEB	
O=C(O)c1ccc(NC(=O)C(F)(F)[C@@]2(F)OC(F)(F)C(F)(F)C2(F)F)cc1	3050029	YMTJDUWSNYIWMG-GFCCVEGCSA-N	411.176	3.518	30	40	HHEB	
N#CCCN(C(=O)COC(=O)/C=C/c1ccc(OC(F)F)cc1)c1ccccc1	3283770	CTPMXZFYBBLNMK-FMIVXFBMSA-N	400.381	3.791	30	40	HHEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1	3525463	LWFINWABYAEZHQ-IAGOWNOFSA-N	412.511	3.582	30	40	HHEB	
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21	4739663	MJUVTQUBRZJQQF-CPNJWEJPSA-N	417.490	3.667	30	40	HHEB	
C[C@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1	5359277	PYLWQCCKFXDRRL-VIFPVBQESA-N	404.681	3.930	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nc2ccc(Cl)cc2c1=O	5449864	UZFIWEBFMCIADU-GFCCVEGCSA-N	403.891	3.626	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(C)cc1	5799454	HXNYJLJXKIDTAB-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
CC(C)C/N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)S1	5861229	LIAFHKMNQAJMFP-GFCCVEGCSA-N	407.845	3.931	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2)C2=C(CCCC2=O)N3)cc1	6732475	BJICXESUKLSZRE-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccc(Cl)cc2)/C(=N/c2ccc(F)cc2)S1	9763441	BNBUXUYMMAVGSJ-DJUDNFEDSA-N	419.909	3.789	30	40	HHEB	
CC1=C(C(=O)Nc2cc(C)on2)[C@@H](c2cccc(C#N)c2)NC(=S)N1CC(C)C	11204057	ONSOATMCEUEDKI-LJQANCHMSA-N	409.515	3.655	30	40	HHEB	
CN1C(=O)[C@H](NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21	13732944	VTSJQRLMWJWFHV-QFIPXVFZSA-N	409.449	3.520	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O	19015644	RCPQUDCREAFBCE-JOCHJYFZSA-N	403.526	3.564	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634338	QMVQRKDJSCCYMC-YMGJWICHSA-N	421.371	3.641	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	35840365	XNGOCAXWCZNQQO-ANNHOSHMSA-N	419.484	3.933	30	40	HHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccccc1F	102880787	SVJUPIJFAMROJO-YDJIHCHBSA-N	411.429	3.892	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@H]32)C1	253616893	AQDMZQPKLWZHOB-YYEYFFBYSA-N	400.515	3.596	30	40	HHEB	
CCc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)cc1	408760245	VJGCMHWWHPSADE-NVNXTCNLSA-N	414.399	3.663	30	40	HHEB	
CCOc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409364848	NBUIEUCSMKTTSC-UHFFFAOYSA-N	422.666	3.799	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)c1	2704498	KHTZBYNTMOYIHM-FQEVSTJZSA-N	409.413	3.689	30	40	HHEB	
COc1ccc(Br)cc1CN(C)[C@H](C)C(=O)Nc1cccc(C#N)c1	7266322	ZDJQFNMPIXXURM-CYBMUJFWSA-N	402.292	3.788	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccc(C)cc3)cc21	9171555	AKKVAOPWUDXMGX-UHFFFAOYSA-N	414.527	3.875	30	40	HHEB	
Cc1onc(-c2ccccc2Cl)c1C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])cc1	13957794	ZXRYGSYGTGETKB-UHFFFAOYSA-N	400.778	3.689	30	40	HHEB	
Cc1ccc(CN2CCN(/N=C/c3cc(Br)ccc3O)CC2)c(C)c1	19791175	RHCNZJZJQPDJFZ-LPYMAVHISA-N	402.336	3.923	30	40	HHEB	
C#CCOc1ccccc1CN1CCN([C@H](C)c2nc(-c3ccccc3)no2)CC1	97032702	GMWUHVJIGHKXOC-LJQANCHMSA-N	402.498	3.627	30	40	HHEB	
COc1cc(/C=N/c2c(C)n[nH]c2C)ccc1OCC(=O)NCCc1ccccc1	101549933	ROTQXHZWUZBORU-AFUMVMLFSA-N	406.486	3.523	30	40	HHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@H]1c1cccnc1	102742792	PGOSFQJDPHJACM-WOOAAIBNSA-N	421.840	3.765	30	40	HHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(N3CCCC3)cc2)C2=C1CCCC2=O	409212028	LKHGVGPAZIOTGW-UHFFFAOYSA-N	420.509	3.785	30	40	HHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(F)cc1	409357438	JDFPONCKTFKNCB-UHFFFAOYSA-N	419.412	3.711	30	40	HHEB	
N#CCn1c(COC(=O)C2c3ccccc3Oc3ccccc32)nc2ccccc2c1=O	3452579	LPGLECJYJOHHCI-UHFFFAOYSA-N	423.428	3.901	30	40	HHEB	
Cc1cc(OCC(=O)O/N=C(\N)c2ccc(Br)cc2)cc(C)c1Cl	4937891	CBDIVTPQSIHVSY-UHFFFAOYSA-N	411.683	3.962	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NC(C)(C)C)c1c(F)cccc1Cl	4965255	NEADNMYSIHFGHK-HNNXBMFYSA-N	410.902	3.615	30	40	HHEB	
C=CCNC(=O)[C@H](C)Sc1nnc([C@@H](C)N2CCCCC2)n1-c1ccc(F)cc1	7207338	GEDVXMDWMDNWJL-CVEARBPZSA-N	417.554	3.736	30	40	HHEB	
CCCCCN(CC(=O)Nc1sccc1C#N)CC(=O)Nc1sccc1C#N	8987838	UPUNNVYXFYZQBR-UHFFFAOYSA-N	415.544	3.622	30	40	HHEB	
Cc1cccn2c(=O)c(/C=N/NCCC#N)c(Sc3nc4ccccc4s3)nc12	13304879	XEFDHNRKXWJOBW-FSJBWODESA-N	420.523	3.601	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H]3CCOC(C)(C)C3)c(=O)oc2c1C	70666623	BVPHKFAPAMLUEL-QGZVFWFLSA-N	413.514	3.981	30	40	HHEB	biogenic
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	101318149	ZYWDSBPQRVKZPQ-YTCPRFGJSA-N	420.600	3.875	30	40	HHEB	
CN(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1	102820417	NEOSETPBSVMPER-NHFXJNLRSA-N	419.506	3.831	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C2\[C@@H]3[C@@H](CC2(C)C)[C@]2(C)CCC[C@]3(C)[C@@H]2O)cc1	104310477	NMSDNZCGHSBWGX-OMZIDGTESA-N	404.576	3.863	30	40	HHEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccccc1	104392078	OUJPOYIXANPVSU-UDWXJMKPSA-N	416.477	3.805	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccc(C)cc3)n2)cc1	223687805	SNNWJRNZORLWJJ-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	250006443	JFQBOLCVHLXWAA-RVDWRZNYSA-N	424.588	3.513	30	40	HHEB	
C=CCc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(OCC)c1O	408846150	OZWZQBRDSOFMHX-NDENLUEZSA-N	406.507	3.907	30	40	HHEB	
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC#N)c1	409405890	PGMNXIWOHMKLJL-UHFFFAOYSA-N	423.476	3.914	30	40	HHEB	
COc1cccc(/C=N\n2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O	1531382836	OGFMIQYVMVAOFN-MYYYXRDXSA-N	413.433	3.880	30	40	HHEB	
COc1ccc(C2=NO[C@@H](CNC3CCN(c4ccc(C#N)cc4)CC3)C2)cc1C	1660622112	JEFMHYFIITYSHW-JOCHJYFZSA-N	404.514	3.627	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1cccc([N+](=O)[O-])c1	959777	AYTRSIFUONTLBN-CQSZACIVSA-N	412.471	3.601	30	40	HHEB	
N#Cc1c(NC(=O)CCS(=O)(=O)c2ccc(F)cc2)sc2c1CCCCC2	4496280	PZJSSDZJJZRDGP-UHFFFAOYSA-N	406.504	3.830	30	40	HHEB	
CCC(CC)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1C[C@@H](C)O[C@H](C)C1	5069741	CCIDEZDQNZCDIP-NUJGCVRESA-N	410.518	3.830	30	40	HHEB	
COc1ccc(-c2nc3c4c(ncn3n2)OC2=C(C(=O)CCC2)[C@H]4c2ccco2)cc1	5349172	RBCDZFYHNHKKLP-LJQANCHMSA-N	414.421	3.924	30	40	HHEB	
C[C@@H](OC(=O)c1ncc(Cl)c(Cl)c1Cl)C(=O)NC1(C#N)CCCCC1	5359283	PYLWQCCKFXDRRL-SECBINFHSA-N	404.681	3.930	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc(C)c3)cc21	9171192	QFSZPPAYKUJUSJ-UHFFFAOYSA-N	400.500	3.733	30	40	HHEB	
Cc1cc(N(CCC#N)C(=O)Cn2nc(-c3ccc(F)cc3)oc2=O)ccc1Cl	10523526	ONFWZAXIJPJRAN-UHFFFAOYSA-N	414.824	3.551	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2)cc1	12742666	MGWVFWIFSWPYDP-UHFFFAOYSA-N	423.538	3.760	30	40	HHEB	
COc1cc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)ccc1O	18196497	XFPFBUAMBRKZIS-GTNSWQLSSA-N	409.467	3.849	30	40	HHEB	
COc1ccc(CCNc2oc(COc3ccc4c(c3)OCO4)nc2C#N)cc1OC	32093557	NDZRBLOQHSNNEW-UHFFFAOYSA-N	423.425	3.526	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634303	APJIVGXKTXMEBR-YEHARPAWSA-N	421.371	3.641	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/c1ccc(OC)cc1	96822708	HNBBQBIBJGBRJZ-QCLNCQLRSA-N	413.499	3.684	30	40	HHEB	
COc1cccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1OC	409126213	HAVMCTPKIXFSPJ-GDNBJRDFSA-N	402.859	3.758	30	40	HHEB	
CC[C@H](C)Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405941	IYUKJPAEOBRHIP-HHDFAXHISA-N	417.303	3.767	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccccc2Cl)cc1	4657244	CHWQFMMVSHTSQB-UHFFFAOYSA-N	420.918	3.720	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1	5241616	CQLOXAKHFMNZFR-VXAPJYQHSA-N	412.964	3.522	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@H](c2ccc(C#N)cc2)NC(=O)N1	5943804	VPVOJSCWQFNELK-KRWDZBQOSA-N	400.360	3.844	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C)cc2)cc1	6813217	YQXBUCFOYKTONZ-CTNGQTDRSA-N	407.466	3.761	30	40	HHEB	
C=CCN1C(=S)N[C@@H](c2c(F)cccc2F)C(C(=O)Nc2cc(C)on2)=C1C	10354476	YKHDMSZELXOUCL-QGZVFWFLSA-N	404.442	3.591	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)c1	19973845	AQJPOHAECLADLA-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
CCc1nn2c(nnc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1ccc(OC)cc1	20745667	IQZDCQATZNUJEA-UHFFFAOYSA-N	422.448	3.538	30	40	HHEB	
COC(=O)Cc1csc(/N=C(\O)CN2CCC(c3c[nH]c4ccccc34)CC2)n1	32804027	KOALWZGIZWCYMG-UHFFFAOYSA-N	412.515	3.808	30	40	HHEB	
CC1(C)CC(=O)C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(O)cc2O)C(=O)C1	100005178	YOHDMGBLKYYXTO-LJQANCHMSA-N	400.471	3.957	30	40	HHEB	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4c[nH]c5ccccc45)[C@H]3[C@@H]3O[C@]132	100774624	COACIYPSALVTGG-WJVFIRPMSA-N	408.542	3.825	30	40	HHEB	biogenic
C=CCN1CCN(Cc2cccc(C)n2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257290090	QBNSWWGBYRFIPN-RUZDIDTESA-N	412.537	3.894	30	40	HHEB	
C/N=C1/S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1C	408853367	RQAMHQDOKBZGFM-JQHIFNHESA-N	414.399	3.827	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	4699861	ZBUIEDRPIUDZGI-YQMDHOPXSA-N	413.474	3.981	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2O)nc2sc3c(c2c1=O)CCC3	5017248	VCDFPQQEBYAHMZ-UHFFFAOYSA-N	413.524	3.569	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(OC)cc1	5476016	BGAJDBOKYUDQIC-UHFFFAOYSA-N	405.248	3.746	30	40	HHEB	
N#Cc1c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)sc2c1CCCC2	5768671	LLADPNQTYVONSH-ZROIWOOFSA-N	411.870	3.818	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1ccc2c(c1)OCO2	9290076	HQVCMCMPVYNBSK-UHFFFAOYSA-N	420.494	3.541	30	40	HHEB	
COc1cc(/C=N/NCc2ccc(Cl)cc2)cc(I)c1O	10118728	NSCKLIZVQHZZCE-DJKKODMXSA-N	416.646	3.783	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2)CC1	12418633	YCTQYRHTRIEFJV-DHZHZOJOSA-N	402.429	3.818	30	40	HHEB	
C=CCS(=O)(=O)N1CC[C@H](c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C(C)(C)C)N3)C1	19083389	GDUWLBICYVTCCO-AEGPPILISA-N	420.501	3.522	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1	19999660	GEEQWWIMIJYQHE-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2)cc1	27017731	DZNAZQYYBNOZDD-NRFANRHFSA-N	400.434	3.869	30	40	HHEB	
C=CCN1C[C@@H](c2nc3ccccc3n2C[C@@H](O)COc2cc(C)cc(C)c2)CC1=O	33320895	GYQDGLPUFPGBLF-VQTJNVASSA-N	419.525	3.595	30	40	HHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(OC)cc3c2O[C@H](C)C3)C1=O	58308682	IQLZTUSMFSHYIG-NFECSFHCSA-N	421.449	3.846	30	40	HHEB	
C#CCOc1ccccc1CN1CCC(c2cc(O)nc(-c3ccccn3)n2)CC1	72392874	MCVOAWDOYBICKD-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	106361230	SMQKFABVURPXRP-KMSWNLGESA-N	417.421	3.694	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC	815909	IPBSQTWWNGINBA-LPLGYCIKSA-N	422.481	3.935	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1	1657198	JCZRVLWDCPUWKW-UBKPWBPPSA-N	424.649	3.573	30	40	HHEB	
CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)s1	3314881	CNESDHQEANMEQP-SFHVURJKSA-N	405.549	3.827	30	40	HHEB	
CCn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc3ccccc13)C1=C(N2)c2ccccc2C1=O	3646488	AXNVEMSTUFUGAG-IBGZPJMESA-N	421.456	3.875	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1	5446083	AAVOLQQAPNBXGV-IRLDBZIGSA-N	420.509	3.818	30	40	HHEB	
C=CCn1c(SCC(=O)NC(C)(C)C)nnc1-c1cccc(Br)c1	6692915	XDQYESFGNGJQNP-UHFFFAOYSA-N	409.353	3.900	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@@H](O)COc2c(C)cccc2C)CC1=O	16903083	NVWOUTJNJBQBIU-WOJBJXKFSA-N	419.525	3.595	30	40	HHEB	
CCOC(=O)Cn1c(C)c(/C=N/NCc2ccc(OC)c(OC)c2)c2ccccc21	20196064	XVZKCHOMLULWRB-AFUMVMLFSA-N	409.486	3.654	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2ccc3ncsc3c2)sc2cc(OC)c(OC)cc21	101035763	WMUIEZNXQBWVLX-XDOYNYLZSA-N	409.492	3.704	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)s1	102749244	FKCZTAPRLGJPQN-GHNGSUTGSA-N	423.469	3.916	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1	102927466	MAKUNYQOVPTZNL-YRMZEZPQSA-N	413.495	3.748	30	40	HHEB	
O=c1c2c3c(sc2ncn1/N=C/c1c(O)c([N+](=O)[O-])cc2ccccc12)CCCC3	408733469	YABUZSZLOKODGJ-AUEPDCJTSA-N	420.450	3.986	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1OCc1cccc([N+](=O)[O-])c1	409105498	KOWIWNWWVAWYIK-WSDLNYQXSA-N	423.385	3.932	30	40	HHEB	
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)c2ccccc21	409221187	MFYGKZSWPLBAHW-QGOAFFKASA-N	401.491	3.967	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2[N+](=O)[O-])cc1	864473	VSELOXKEURSEDR-UZLBHIALSA-N	422.437	3.661	30	40	HHEB	
CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1	1355027	AEBPSNWAMBNBII-UHFFFAOYSA-N	419.462	3.811	30	40	HHEB	
COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C	2352714	HNWBKGYQCXGSMV-MSOLQXFVSA-N	412.534	3.933	30	40	HHEB	
O=C(O)c1cccc(N/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)c1	5163338	YXNRSGZTQYBRTI-HYARGMPZSA-N	408.483	3.791	30	40	HHEB	
O/N=C1C(=C/c2ccc3c(c2)OCO3)/CCC[C@@H]/1[C@H](NO)c1ccc2c(c1)OCO2	5891882	QKIJRORHADNFJM-DTTDZDEOSA-N	410.426	3.878	30	40	HHEB	
C[C@H](/N=C(\O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)/C(O)=N/C[C@H]1CCCO1	6658732	FGSPDRWIEOFUAA-YNRUKEMPSA-N	417.531	3.516	30	40	HHEB	
C/C(=N/OCc1nc2c3c(C)c(C)n(CCCN(C)C)c3ncn2n1)c1ccccc1	6758242	XUNXAIFOVTZQMT-PKAZHMFMSA-N	419.533	3.588	30	40	HHEB	
COCCn1c(SCC(=O)N(C)C2(C#N)CCC(C)CC2)nc2ccccc21	8710119	ZOEZMGJXRQORLO-UHFFFAOYSA-N	400.548	3.706	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@@H]21	9161260	XNGOCAXWCZNQQO-CHQSNSNVSA-N	419.484	3.933	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(OC)c1O	13482309	SXLZUMBCHUOBQR-FOPRYUNUSA-N	408.454	3.632	30	40	HHEB	
CC[C@]1(c2ccccc2)NC(=O)N(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1=O	21670439	JTEOTXKHQLNJNS-BTUGVJQXSA-N	417.509	3.724	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCC[C@H](C)C2)nc2cc(Cl)ccc2c1=O	32911043	WTKYIMCOOSRVLF-UONOGXRCSA-N	405.951	3.975	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2cccc(Br)c2)cc1	40125140	YXBQWEDXOBYGGZ-QGZVFWFLSA-N	414.255	3.880	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1cc(F)ccc1F	84344439	GDFVPLLMKZETDL-DAFODLJHSA-N	415.801	3.748	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccccc2C)S(C)(=O)=O)cc1	222557365	ZBHIUXMQNLPKLJ-UHFFFAOYSA-N	402.516	3.745	30	40	HHEB	
Cc1ccccc1C(=O)OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	2231153	JFKBMRISIDUDME-UHFFFAOYSA-N	409.423	3.906	30	40	HHEB	
COc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(C(F)(F)F)c3)c2)c1	3251249	YVPTYELEIBMYHD-UHFFFAOYSA-N	414.339	3.673	30	40	HHEB	
CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc([N+](=O)[O-])cc1	5860982	HDGBDYTWGZXONF-HNNXBMFYSA-N	412.471	3.743	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3c(OC)cccc3OC)cc21	8959547	SZFYXUOBOBCZRX-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
N#CCOc1ccccc1C1=NO[C@]2(C(=O)Nc3ccccc32)[C@@H]1C(=O)c1ccccc1	15971993	PQYTZKZEVIYKPE-OFVILXPXSA-N	423.428	3.670	30	40	HHEB	
C#CCOc1c(Br)cc(/C=N/NCc2ccccc2OC)cc1OCC	20763327	RKRGINCMMXUZJU-LPYMAVHISA-N	417.303	3.992	30	40	HHEB	
N#Cc1nc(COc2ccccc2Cl)oc1N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	32123819	TYNMMMVEMZIZTK-CABCVRRESA-N	422.872	3.564	30	40	HHEB	biogenic
Cc1c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)oc2c(F)cccc12	35388230	HRDJFDHWZORURJ-UHFFFAOYSA-N	415.446	3.603	30	40	HHEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(CN2CCCCCC2)cs1	40059493	HITGCPMIZNAXIR-UHFFFAOYSA-N	414.579	3.817	30	40	HHEB	
Cn1nc(-c2ccco2)cc1[C@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(C#N)c1	96111588	PRMLUBMXQCQUAV-ACRUOGEOSA-N	401.514	3.519	30	40	HHEB	biogenic,in-vitro
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	102927930	PFIKHSBRKBCWOT-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCCC(=O)O)cc2)S1	408862745	HZHQRYPDGKYIAL-PDGQHHTCSA-N	412.467	3.749	30	40	HHEB	
Cc1c(N/N=C(/C#N)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C	4292816	BNUBQYYZKUZEIR-BWAHOGKJSA-N	414.494	3.948	30	40	HHEB	
CC(=O)N(CCc1ccccc1)C1=C(N2CCCCC2)C(=O)c2ccccc2C1=O	4837047	CTPQHWZWWCEUFO-UHFFFAOYSA-N	402.494	3.854	30	40	HHEB	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1	4935034	JLGXHQOFZADAQF-HYARGMPZSA-N	410.455	3.745	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc(-c2ccccc2)cc1	18200422	RXZQCXSQLCTWGA-IBGZPJMESA-N	413.477	3.931	30	40	HHEB	
Cc1ccc(N2C(=O)N(Cc3cccc(C#N)c3)S(=O)(=O)c3cccnc32)cc1	49420921	WRFIYPLDNRFKQK-UHFFFAOYSA-N	404.451	3.724	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccncc3)c(=O)oc2c1C	79193277	VRAMUIOAHQETAA-UHFFFAOYSA-N	406.482	3.661	30	40	HHEB	biogenic
COC(=O)C(=NNc1ccc(C2=C(C)[C@H](C)[C@@H](c3ccccc3)C2=O)cc1)C(=O)OC	1554503513	MJNRQKQKOWNLNZ-LIRRHRJNSA-N	420.465	3.577	30	40	HHEB	
Cc1ccc(-n2ncc3c2ncn2nc(CO/N=C/c4ccccc4Cl)nc32)cc1	2343354	OOVDNKHTADERRC-KIBLKLHPSA-N	417.860	3.976	30	40	HHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1C(=O)O	2711613	SOZLSZUZAFCDFH-LWVPEANGSA-N	423.494	3.840	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	3190514	WHFLQDAWCUJGRF-ZCOIRKDISA-N	423.468	3.835	30	40	HHEB	biogenic
CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc([N+](=O)[O-])c3O)cc2)CC1	4121769	PNSYALBWPRJZGD-HZHRSRAPSA-N	410.474	3.808	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccccc1F	4310771	JXHFYAUIYGHZJB-NHFXJNLRSA-N	414.452	3.728	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)c1	5408598	GNSGKETXGPYHKX-FQEVSTJZSA-N	404.422	3.852	30	40	HHEB	
Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C/c1cccnc1)O2	6662172	VMHBOBQYQBLFOK-ZBKNUEDVSA-N	401.374	3.954	30	40	HHEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnnn3C3CC3)c2C#N)C1	8395738	AJEHBLVIVOFSTO-LLVKDONJSA-N	416.576	3.823	30	40	HHEB	
CCc1nc2ccccc2c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1C	9439561	JVQKLMMFMSFZJM-UHFFFAOYSA-N	418.409	3.681	30	40	HHEB	
C[C@]12CCC(=O)N1[C@H](C(=O)N1CCCS/C1=N\c1ccccc1Cl)CS2	12921098	BDTJSXBMMAKPPW-FPXVKDQESA-N	409.964	3.747	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1	13625474	LARQIYLLZNXQFO-JOCHJYFZSA-N	421.493	3.839	30	40	HHEB	
COc1ccc(OC)c(NC(=O)C[n+]2cc(-c3ccc(Cl)cc3)n3c2CCC3)c1	13770891	WHMSRMMXFVYLMU-UHFFFAOYSA-O	412.897	3.698	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2cc(F)ccc2s1	14123070	NXHUDPAXGSSBIL-UHFFFAOYSA-N	417.487	3.763	30	40	HHEB	
Cc1ccc(C#N)cc1NC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3	63960893	DZZYINVZJQKQKS-UHFFFAOYSA-N	424.551	3.915	30	40	HHEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccco2)C2CCCC2)CC1	95462703	CPYFSPZLDSEAPP-HSZRJFAPSA-N	424.520	3.572	30	40	HHEB	
COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@H](C)CC4)C2=O)cc1	100631604	WCECIMGLNDZTIE-YJYMSZOUSA-N	407.495	3.511	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242463644	DGHZLDFYBBEGLN-GUDVDZBRSA-N	420.328	3.935	30	40	HHEB	
C#CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC	408967173	SXVVLTMVWRJVDK-XSFVSMFZSA-N	408.479	3.998	30	40	HHEB	
C#CCOc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br	409058444	XVODKVPUDXNVHY-UDWIEESQSA-N	413.300	3.891	30	40	HHEB	
Cc1cc(C)n(NC(=O)c2ccc(COc3ccccc3Cl)cc2)c(=O)c1C#N	654370	UKNBYCPDBZMCDO-UHFFFAOYSA-N	407.857	3.953	30	40	HHEB	
COC1=C(N[C@H](C)c2ccccc2)C(=O)C(OC)=C(N[C@H](C)c2ccccc2)C1=O	1680327	FVUHYBRYOANHAG-HZPDHXFCSA-N	406.482	3.556	30	40	HHEB	
COc1cc(/C=N/Nc2[nH]c(=O)nnc2C)ccc1OCc1ccc(C(C)(C)C)cc1	4422756	ZABNQQJHHCFYIA-ZMOGYAJESA-N	421.501	3.804	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc2c(c1)OCO2	6149726	FTBBMANDOXNZOR-FQEVSTJZSA-N	409.438	3.802	30	40	HHEB	
COc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2C)cc1	8091960	RBWKKPSWOYVQPX-KHOFPDMRSA-N	416.499	3.525	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	12080429	SCCVBVDBZZPXOQ-WFJJUKAGSA-N	420.943	3.564	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(OC)cc3)c2)c1	12545182	LQLNETARXYNIGM-UHFFFAOYSA-N	414.461	3.932	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2c(F)cccc2s1	12681445	HLEGKUCSEBOOLI-UHFFFAOYSA-N	417.487	3.763	30	40	HHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	13003102	OHFCYCTVKMOZOK-QFIPXVFZSA-N	422.525	3.861	30	40	HHEB	
CC(=O)c1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1	35292203	NSUJVIBCNAVDJO-UHFFFAOYSA-N	405.435	3.769	30	40	HHEB	
O=S(=O)(/N=C(\O)[C@H]1CCCC[C@H]1C(F)(F)F)c1ccc2c(c1)OCCCO2	48536338	XQNYJPFOBKZIFG-QWHCGFSZSA-N	407.410	3.862	30	40	HHEB	
O=C(O)CCCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccccc1F	102880785	SVJUPIJFAMROJO-NHFXJNLRSA-N	411.429	3.892	30	40	HHEB	
N#Cc1cccc(C(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)c1	217368176	XCZVNCZTNJAECL-UHFFFAOYSA-N	407.489	3.845	30	40	HHEB	
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1	219982672	MENAELWRZKSCKG-UHFFFAOYSA-N	400.500	3.678	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	408805750	LHLTVDRZONJQKH-GZTJUZNOSA-N	412.829	3.580	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3cccc(F)c3)c2)cc1	408883427	SSWGMHGBSZWFAD-OEAKJJBVSA-N	412.442	3.666	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccccc2O)C1=O	409051494	DKZSBVDVVZIJSW-ATVHPVEESA-N	409.463	3.562	30	40	HHEB	
CCOc1cccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c1O	4649363	BJCULLSUMCXULB-PJTLKFSUSA-N	412.467	3.811	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1	4736465	HYRQZDQFACIECB-LBPRGKRZSA-N	400.533	3.719	30	40	HHEB	
N#CCCN(C(=O)CN1C(=O)/C(=C\c2cccs2)SC1=S)c1ccccc1	4745432	BECYDOIHLCEPES-FOWTUZBSSA-N	413.549	3.896	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1	5799208	SQNJDPRAMAAADH-MOBKVPTQSA-N	422.525	3.802	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2ccco2)ccc1O	6786465	IMRGRLGJYXHSTJ-FQEVSTJZSA-N	405.406	3.772	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1oc2ccc(OC)cc2c1C	9337669	JUMVNHHOFWJHPM-UHFFFAOYSA-N	414.439	3.799	30	40	HHEB	
c1ccc2c(c1)nc(CCCCc1nc3ccccc3n1C[C@@H]1CO1)n2C[C@@H]1CO1	13814436	GYTBTFCDLXZQGF-QZTJIDSGSA-N	402.498	3.749	30	40	HHEB	
CSc1ccc(Cl)c(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	15887185	IIZFIBBPMMGJBU-UHFFFAOYSA-N	423.947	3.785	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)sc2c1CCC2	22775811	JSVKCUZTJAWNLC-UHFFFAOYSA-N	420.991	3.580	30	40	HHEB	
O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	35170202	FETQKCMPVBIGDA-LPYMAVHISA-N	405.366	3.958	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N\N=C\c1cc(Br)ccc1O	83330302	RPHAGYNMOZTAAU-CNHKJKLMSA-N	423.064	3.693	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccccc2)cc1	102713752	QSYLREMGTMFJBN-WOOAAIBNSA-N	401.422	3.502	30	40	HHEB	
CC(=O)c1cccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)c1	408719246	KJGDYSPZWRHRJL-PGAZUGQPSA-N	421.452	3.639	30	40	HHEB	
CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1	409287710	YILWVBFAXSCNGQ-UHFFFAOYSA-N	417.307	3.998	30	40	HHEB	
Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCC2)cc1C	4302414	HOWVURCHNARHFC-FQEVSTJZSA-N	406.511	3.885	30	40	HHEB	
COC(=O)C[C@@H]1S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	5274659	IERKXVZIPMOLDU-XUKXGFMLSA-N	421.522	3.774	30	40	HHEB	
CC(=O)C1=C(C)Oc2ncn3nc(-c4ccc(N(C)C)cc4)nc3c2[C@H]1c1ccco1	5345118	PGHDKBPINCWGCE-IBGZPJMESA-N	415.453	3.838	30	40	HHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	9122892	WFCWGSMLBFQPSJ-SELCWUDQSA-N	417.820	3.766	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3n2C)n(C[C@H]2CCCO2)c1C	9465859	KFLOSAXPOSRBJJ-MRXNPFEDSA-N	423.542	3.773	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1	10327972	WOEFJZKVULJOMM-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11859776	ZCODTWMLVISIFJ-PQDITWEDSA-N	416.524	3.685	30	40	HHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(OCCC)cc4)c(=O)n3n2)cc1	16736617	JGRIUHOMFNKFEF-HKWRFOASSA-N	419.506	3.719	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccccc2F)cc1	16737206	JMRPCTGAUHCJQH-HXUWFJFHSA-N	413.445	3.575	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2ccccc2C(C)C)S(C)(=O)=O)c1	22399322	LJVNKLQPZNZHBO-UHFFFAOYSA-N	402.516	3.780	30	40	HHEB	
O=C(/C=C/c1cnc2ccc(Br)cn12)c1ccc(N2CCOCC2)cc1	84387533	APMZOHHNTUPFOX-VOTSOKGWSA-N	412.287	3.830	30	40	HHEB	
COC1=C(N[C@@H](C)c2ccccc2)C(=O)C(OC)=C(N[C@H](C)c2ccccc2)C1=O	100396278	FVUHYBRYOANHAG-IYBDPMFKSA-N	406.482	3.556	30	40	HHEB	
CCCCCCCCCn1c(=O)c2c(nc3n2CCN3c2ccccc2)n(C)c1=O	101462225	WEHIGJMLHSMARM-UHFFFAOYSA-N	409.534	3.799	30	40	HHEB	
NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C[C@@H]1CCCN2CCCC[C@H]12	218127992	LQEWMOSYKJXTSO-PKOBYXMFSA-N	408.571	3.587	30	40	HHEB	biogenic
C[C@@H]1CCc2c(sc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2C#N)C1	2745534	CUFHPMBNTPAGEZ-LLVKDONJSA-N	411.443	3.743	30	40	HHEB	
Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3C)[nH]c(=O)c2C#N)cc1	5238296	VKYWZTZFBHEYOS-UHFFFAOYSA-N	404.495	3.965	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)c3c(C)[nH]c4ccccc34)cc2C1=O	5569697	PPAOMJGKLOHZGU-CQSZACIVSA-N	416.433	3.687	30	40	HHEB	
N#Cc1ccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1	12917714	WQKNFTGFIUPCAY-UHFFFAOYSA-N	411.527	3.694	30	40	HHEB	
COc1ccccc1N/N=C1/C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1	18137185	JXKQFXNUKVLITQ-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
N/N=C(\CCN1CCCC1)C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	31841547	REFXANMNGYSZQM-VIHXGXMLSA-N	405.498	3.821	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(F)c1	4736315	HZKKCEGVPCIBJB-UHFFFAOYSA-N	412.446	3.730	30	40	HHEB	
C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@@H]1c1ccc(OC)c(OC)c1	12063452	DLDJTVHUCURBAC-QFIPXVFZSA-N	405.454	3.839	30	40	HHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cc2ccc(-c3ccccc3)cc2)CC1	25686582	UCWSAKJBALMKIF-UHFFFAOYSA-N	417.534	3.732	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	33655176	AVIXOVHIYMFHQP-ZFGJNDKCSA-N	417.527	3.703	30	40	HHEB	
CCN(CC)c1nc(N/N=C/c2ccc(O)c([N+](=O)[O-])c2)nc(Nc2ccccc2)n1	36020251	PDVOAFIEXJQDIY-FYJGNVAPSA-N	422.449	3.521	30	40	HHEB	
CCN1c2ccccc2-c2nc(SCc3cccc(C#N)c3)ncc2S1(=O)=O	67260057	YXJIAYFYRMZTAK-UHFFFAOYSA-N	408.508	3.836	30	40	HHEB	
N#Cc1c(CN(CCn2cccn2)Cc2cn3ccccc3c2C#N)cn2ccccc12	71921862	MCTJTLWSYQYLIQ-UHFFFAOYSA-N	419.492	3.834	30	40	HHEB	
CC1(C)CC(=O)C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(O)cc2O)C(=O)C1	100005179	YOHDMGBLKYYXTO-IBGZPJMESA-N	400.471	3.957	30	40	HHEB	
COc1cc(N/C=C2\C(=O)c3sccc3[C@H]2NC(=O)C(F)(F)F)cc(OC)c1	100914807	PJHFPTJLXOIDLS-YLHGKKIISA-N	412.389	3.677	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2F)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102689651	KVTNQJKJYFTXBY-WOOAAIBNSA-N	422.368	3.949	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cccn2-c2ccc(Br)cc2)cc1	1101701	LJPZFERYTKGOKX-DEDYPNTBSA-N	418.316	3.861	30	40	HHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1-c1ccccc1	2405349	OTDNUGJEFFJYQV-DHRITJCHSA-N	406.405	3.759	30	40	HHEB	
CC(=O)Nc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	2726345	YZAFCXIHEXGWSQ-UHFFFAOYSA-N	411.483	3.643	30	40	HHEB	
COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@H]1c1ccc(Cl)cc1	3348751	CSJSTQGUZVRIQH-INIZCTEOSA-N	419.264	3.843	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc([N+](=O)[O-])cc1	4188771	STQPJPZIRQQOBU-UOXRKKOCSA-N	407.426	3.826	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccs1	4312434	MKUQWGZGVRPEMM-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCO3)c1c(nn(-c3ccccc3)c1O)N2	4360031	RQLFGIZWNMSOHD-IBGZPJMESA-N	401.422	3.871	30	40	HHEB	
Cc1ccc(S(=O)(=O)CCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	4496204	YQJKBWQUCHFIMA-AWEZNQCLSA-N	402.541	3.856	30	40	HHEB	
CCCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CCC)n2c(C)nnc2S1	4518282	YVKWTTAOAKOXQR-UHFFFAOYSA-N	400.504	3.704	30	40	HHEB	
COc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2Cl)C(=O)N1C	4700705	IMGSDAGDOBCFHL-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
CC(C)c1ccc(CCNC(=O)CN2C(=O)CS/C2=C\C(=O)C(C)(C)C)cc1	29368053	MHWJFHVHXKLISA-MTJSOVHGSA-N	402.560	3.501	30	40	HHEB	
O=C1/C(=C/c2c[nH]c3ccccc23)N(Cc2ccncc2)S(=O)(=O)c2ccccc21	32046741	HLTXSGGNGZKFIU-BKUYFWCQSA-N	415.474	3.991	30	40	HHEB	
COc1ccc(CNC(=O)NCC#CCOc2cccc(C(F)(F)F)c2)cc1OC	90610479	OJOCEIJRDNQUHT-UHFFFAOYSA-N	422.403	3.604	30	40	HHEB	
COc1cccc(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c1	95215283	ATZSSNGNEOYZJZ-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@@H]2c2ccc(C)cc2)cc1	102732715	REQISZOMSJLGMP-YDJIHCHBSA-N	415.449	3.810	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118935718	RDBVQCOSMYAJQC-YVSLFERZSA-N	420.521	3.718	30	40	HHEB	
CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)c(Cl)c1O	408909352	GOWCCKGVPRRWHJ-FXBPXSCXSA-N	415.631	3.956	30	40	HHEB	
C=CCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	2380234	IBRCTOCLUVRCFW-LJQANCHMSA-N	407.422	3.550	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)Nc2nnc(CC)s2)nnc1-c1ccccc1C	4816185	ZQEVAJKKZXUQSH-UHFFFAOYSA-N	400.533	3.584	30	40	HHEB	
C/C(=N\OC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1)c1ccc(C)o1	7781896	WEFSAQFVXNPMDK-HDOZFUISSA-N	404.488	3.590	30	40	HHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(Cl)cc1)S(C)(=O)=O	13714441	VDQOSURTGSPDIZ-GOSISDBHSA-N	405.907	3.589	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(C)cc2)cc1	16741403	ZEYDSWRFCNKLGU-OAQYLSRUSA-N	407.466	3.521	30	40	HHEB	
CCNC(=S)N/N=C/c1cn(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12	33644200	ZZQZMRIJQHXAOE-FOKLQQMPSA-N	413.934	3.751	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973627	WOSRGVMOIXMECH-UKUDRTMLSA-N	420.462	3.812	30	40	HHEB	
Cc1ccc(N=C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c(C)c1	408529069	BZBFFXSRJAZWIK-HNNXBMFYSA-N	414.259	3.667	30	40	HHEB	
C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3OCC)C2=O)c2ccccc21	409221152	LQIJTHZPTOKEFI-NBVRZTHBSA-N	415.449	3.892	30	40	HHEB	
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(O)cc3)C2=O)cc1	2403733	UKJRMADIIIWRNS-ATVHPVEESA-N	412.492	3.503	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC	4189350	JWJXLFHPQPNNPD-NJDIQBRYSA-N	422.481	3.935	30	40	HHEB	
CCC(CC)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1	5163381	FZFSBNTUZUESQW-UHFFFAOYSA-N	406.464	3.992	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1cc(/N=C(\O)CC/N=C(\C)O)ccc1C	5652615	JKTRGUOAHUGOEH-UHFFFAOYSA-N	405.476	3.759	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2nnc(-c3ccccc3Cl)o2)C2CC2)c1	12930908	YZZZIAAGRXWMEW-UHFFFAOYSA-N	414.874	3.615	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1OC	40287397	GGAAQCWFNQTIHK-NRFANRHFSA-N	415.453	3.700	30	40	HHEB	
CN1/C(=C\C(=O)COC(=O)c2cc(Br)c[nH]2)C(C)(C)c2ccccc21	48248643	UGABXSQWORXGEM-MFOYZWKCSA-N	403.276	3.815	30	40	HHEB	
O=C(/C=C/[C@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@@H]21)CCc1ccccc1	66331775	XMDHRDDKCRNISB-ZTWUSJMCSA-N	404.462	3.922	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(C)c2)c1	100921572	VICCVQAWWAWAEG-NJOYMBDGSA-N	414.552	3.527	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1OS(=O)(=O)c1ccccc1	409087527	CWWYPONPNUAWDS-PDGQHHTCSA-N	413.451	3.508	30	40	HHEB	
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC(C)=O	409348749	SNZNCGMPTYAJEW-GRSHGNNSSA-N	408.435	3.729	30	40	HHEB	
O=[N+]([O-])C(F)(F)[C@@H](OS(=O)(=O)c1ccc(Br)cc1)c1ccccc1	3145295	OLUFTZOOTPYTBI-ZDUSSCGKSA-N	422.203	3.765	30	40	HHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1	4802856	GCGIRBUNPBGBSD-PEBXRYMYSA-N	403.482	3.948	30	40	HHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)Nc1ccccc1	6453509	DVLOMBXZIOTFOK-UHFFFAOYSA-N	410.499	3.783	30	40	HHEB	
C=CCOc1ccc(CNCCCSc2nnnn2-c2ccccc2)cc1OC	7541330	PNDLZSCBUFMNMV-UHFFFAOYSA-N	411.531	3.508	30	40	HHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9244005	MUTRVXSMVLHADA-LJQANCHMSA-N	424.409	3.766	30	40	HHEB	
C=CCc1cc(CN2CCC(NC(C)=O)(c3ccccc3F)CC2)cc(OC)c1O	12344202	SCIQZIMHWJBRHB-UHFFFAOYSA-N	412.505	3.896	30	40	HHEB	
O=C1C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)SC(N/N=C\c2ccco2)=N1	13140512	WZYNWVLMUUPGDS-OPCBQMRQSA-N	411.270	3.537	30	40	HHEB	
Cc1cc(N2CCN(CCOc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N	19807826	CBVWASWKZIEWOF-UHFFFAOYSA-N	411.509	3.869	30	40	HHEB	
N#Cc1cccc(CN2C(=O)N(c3cccc(F)c3)c3ncccc3S2(=O)=O)c1	49420964	DCIBBAUANATLJC-UHFFFAOYSA-N	408.414	3.555	30	40	HHEB	
COc1cc(/C=N/N2CC(O)=C(c3nc4ccccc4s3)C2=N)cc(OC)c1OC	102727273	WIBMQOLAMBQBJE-GJOJOWEBSA-N	424.482	3.918	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(OC)c1OCC(=O)O	208160521	LQZNCDDFVQCWSY-XDHOZWIPSA-N	406.438	3.693	30	40	HHEB	
C=CCn1c(COc2ccccc2OC)nnc1SCC(=O)NC1CCCCC1	409348301	SJVYFTHGMUJRFW-UHFFFAOYSA-N	416.547	3.593	30	40	HHEB	
COc1c(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)nn1C	585295264	SEQPIFCHMCWLJD-UHFFFAOYSA-N	423.546	3.584	30	40	HHEB	
COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2ccc(CC#N)cc2)c1	1613975	AJIVMHNJLSJFJB-LJQANCHMSA-N	405.454	3.755	30	40	HHEB	
CCOc1ccccc1NC(=O)[C@H](Sc1ncc(C#N)c(N)n1)c1ccccc1	7045827	WWCXAFAXERRGCP-GOSISDBHSA-N	405.483	3.801	30	40	HHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1	102705413	DCTHGMQWFZTKNR-WOOAAIBNSA-N	408.410	3.991	30	40	HHEB	
O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccncc3)c2ncn1-c1ccccc1	2211341	MIKPWGHCRIONHN-MZJWZYIUSA-N	417.432	3.561	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2Cc2cccnc2)c1	4248573	RXQDKAMSLMUGBJ-DGSRBQDKSA-N	416.433	3.861	30	40	HHEB	
COCCC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C	5664169	MGRROSGQJHVTOU-BKAZIGDYSA-N	418.486	3.830	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccc(C#N)cc2)NC(=O)N1	5943805	VPVOJSCWQFNELK-QGZVFWFLSA-N	400.360	3.844	30	40	HHEB	
C=CCn1c(SCc2nc3ccsc3c(=O)[nH]2)nnc1-c1ccccc1OC	6618382	HCJRFBZESXACIL-UHFFFAOYSA-N	411.512	3.730	30	40	HHEB	
CCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	8407968	WGKXUUKCYFJCAS-LJQANCHMSA-N	420.506	3.854	30	40	HHEB	
Cc1ccsc1CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@H]1CCCO1	9256800	ACLBEDYEOLQRBV-QGZVFWFLSA-N	400.548	3.596	30	40	HHEB	
C/C(=N\NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccco2)c1	15938757	JULHFXBDIWXLQY-LPYMAVHISA-N	417.874	3.888	30	40	HHEB	
N#C[C@@H]1[C@@H]2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN21	15989594	AKTWYVVKDWVAPK-YDZRNGNQSA-N	409.367	3.744	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CC2)C1	19015686	CDCANJQBNNMQKN-VWLOTQADSA-N	403.526	3.612	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccccc1Cl)c1c([nH]c(N3CCCCC3)nc1=O)N2	19820034	HBLSTYHUPNWGLE-KRWDZBQOSA-N	410.905	3.978	30	40	HHEB	
COc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccc(O)cc3)c2C#N)cc1	19867683	NBQMDUIUDVHAQA-UHFFFAOYSA-N	416.462	3.763	30	40	HHEB	
N#Cc1c(CN2C[C@@H](C(=O)N3CCCCC3)Oc3ccccc32)cn2ccccc12	22318075	RMJCZUDWSWQWMP-QHCPKHFHSA-N	400.482	3.591	30	40	HHEB	
COc1ccc([C@H]2C3=C(C[C@H](C)CC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1	22608275	JRZWPWPLQNOHCU-FVMDXXJSSA-N	408.380	3.582	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	36638734	LUCZYDVMLBBAGU-GXXQIEGQSA-N	421.371	3.641	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1c(C(N)=O)cnn1[C@H]2c1c(Cl)cccc1Cl	40283156	VPIGSYLSEJFLLY-INIZCTEOSA-N	405.285	3.947	30	40	HHEB	
CCc1nnc(/N=C(\O)CN2CCC3(CC2)C[C@H](O)c2cc(C)c(C)cc2O3)s1	43286577	BIBLGBKXQPSWDW-INIZCTEOSA-N	416.547	3.656	30	40	HHEB	
C#CCOc1ccc(CCNC(=O)c2ccccc2NC(=O)c2cccs2)cc1	58017285	UHVWHHVNZQOSEG-UHFFFAOYSA-N	404.491	3.985	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)NC1=S	59565734	CSDHHSQLSRPIJU-GXDHUFHOSA-N	400.544	3.800	30	40	HHEB	
C=CCn1/c(=N/C(=O)CCOc2ccccc2)sc2cc(C(=O)OCC)ccc21	100874128	FOIQBRSRJPCRRY-FCQUAONHSA-N	410.495	3.962	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	225091568	ZSHUWFFYSBSWCF-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)cc(Br)c1OCC#N	2177808	JXCSOSKCTVZMIO-GDNBJRDFSA-N	413.227	3.705	30	40	HHEB	
COc1ccc(OC)c([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c1	6855319	NBIMGZHKQANRLW-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(F)cc3)c3ccccc32)CC1	20058550	DIQZIOOPWJGBRN-DAFNUICNSA-N	409.461	3.526	30	40	HHEB	
N#CCCN(CCC#N)c1ccc(/C=N\NC2=NC(=O)[C@H](c3ccccc3)S2)cc1	31818052	LRBZWDYZQVUIKM-HBAFHOPNSA-N	416.510	3.615	30	40	HHEB	
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1)CCCC3	33442295	ZELVNYUOCQUOTE-FSJBWODESA-N	423.498	3.727	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	100439915	ZEPIQZLDQFUKQB-LFVOPCPISA-N	401.378	3.616	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccccc1[N+](=O)[O-]	102582412	YKKVDLBNEKUVOR-LFVOPCPISA-N	410.426	3.825	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(C)s2)cc1	102797309	QYPATNPUPIMNOH-DPEHCCBOSA-N	413.480	3.543	30	40	HHEB	
O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(O)cc1	408749023	KBEMBOHBUOQHHG-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc[nH]2)cc1)N1C(=O)c2ccccc2C1=O	825172	JHPOZDVNLDCCHV-YYHBXHNPSA-N	415.449	3.536	30	40	HHEB	
COc1cc(/C=C2\C(=O)N(CCC#N)N=C2C)c(Br)cc1OC(C)C	4614447	DLBCMGFGAQFGBD-ZSOIEALJSA-N	406.280	3.760	30	40	HHEB	
CCOC(=O)N1CCC(=NNc2c(Cl)c(Cl)nc(C(=O)O)c2Cl)CC1	7985390	WSRGHTMCXHDLHB-UHFFFAOYSA-N	409.657	3.760	30	40	HHEB	
C=CCO[C@@H]1CCN2C(=O)c3cc(-c4cc(Cl)ccc4OC)ccc3NC(=O)[C@H]12	8297125	LYSJHARWYJQWLK-UXHICEINSA-N	412.873	3.753	30	40	HHEB	biogenic,in-vitro
O=[N+]([O-])c1ccc(-n2cccc2/C(O)=N/S(=O)(=O)Nc2ccccc2)c(Cl)c1	8763301	HWEJASKVTFKBOT-UHFFFAOYSA-N	420.834	3.700	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc(-c3cccnc3)n2C2CC2)sc2c1CCC2	9767140	FJRIMIJFJOOXJL-UHFFFAOYSA-N	422.539	3.828	30	40	HHEB	
COc1ccc(C[C@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1	12195195	VTELDJRYVDPNLH-AXMNZLFYSA-N	420.494	3.760	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1	13137269	GHHPNYASHLZWBJ-ROUUACIJSA-N	423.538	3.894	30	40	HHEB	
CC(C)OC(=O)C[C@@H](NS(=O)(=O)c1ccccc1C#N)c1ccccc1Cl	15358771	DCYRLUIIRJOBPG-QGZVFWFLSA-N	406.891	3.573	30	40	HHEB	
C=CCNC(=O)[C@@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3	16772388	BHHXTKBCCFTPCY-CYBMUJFWSA-N	411.552	3.719	30	40	HHEB	
C#CCN(Cc1ccccc1)c1nc(N(C)C)nc2c1CN(Cc1ccccc1)CC2	19585140	FPXHJIMVYPKEHZ-UHFFFAOYSA-N	411.553	3.741	30	40	HHEB	
COc1ccc(C(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	35292209	NICABBVEUHXNAT-UHFFFAOYSA-N	408.435	3.827	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cc[nH]n2)C1	72390542	VIFZSNSVGRRMPL-HSZRJFAPSA-N	420.538	3.515	30	40	HHEB	
COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=N/Nc2cccc(C(=O)O)c2)cc1	102036204	KBCYTLMHVLFDFU-NJNXFGOHSA-N	414.421	3.612	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102886025	JYVHDBNAXAAZIG-LFVOPCPISA-N	424.409	3.610	30	40	HHEB	
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1	223887022	NAHRYUBXHUUKGQ-UHFFFAOYSA-N	414.527	3.507	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(F)cc1	254353941	YUVUYAVDIRKKTO-RPAYCJQNSA-N	401.463	3.879	30	40	HHEB	
Cc1ccc(/N=C/[C@H]2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1	408740041	CPHGPEIBKIREKO-VYXQJKENSA-N	416.300	3.524	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1O	409377243	GXAFQYLZHMHHQK-LDADJPATSA-N	422.506	3.523	30	40	HHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccc2O)c2nc3ccccc3nc12	1263599	MWBWHRBNUZMCQH-LGJNPRDNSA-N	416.485	3.530	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC	1440243	AZSRKVIHKAFTKV-IIYZAJTGSA-N	422.481	3.935	30	40	HHEB	
COc1cc(/C=C2\Oc3cc(OC(=O)N(C)C)cc(C)c3C2=O)cc(OC)c1OC	6758543	ALNFWHGDLQEMRQ-PXNMLYILSA-N	413.426	3.697	30	40	HHEB	
C=CCOc1ccc(/C=c2\sc3nc(/C=C/c4ccc(F)cc4)nn3c2=O)cc1	27023230	ZAWJXYWJYMOOQB-ZMLBWKPJSA-N	405.454	3.573	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2coc3ccccc3c2=O)sc2cc(OC)c(OC)cc21	101035698	CWVZWQXLGZOSMO-FCQUAONHSA-N	422.462	3.754	30	40	HHEB	
O=C1ON=C(c2ccccc2)/C1=C\c1ccccc1OS(=O)(=O)c1ccccc1	105660632	QBKWBSRVFDRWJU-XDJHFCHBSA-N	405.431	3.799	30	40	HHEB	
COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@H]1S(=O)(=O)c1ccccc1	242581647	OAHMHSUIDGBJIW-KZNAEPCWSA-N	406.301	3.545	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1Br	408940482	OATRWTYTSXEJQH-SFQUDFHCSA-N	423.266	3.903	30	40	HHEB	
C[C@@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc23)/C(=N/c2ccc(Cl)cc2)S1	2653927	SOMLGWMRAQGYHF-ZAANHBFDSA-N	412.902	3.852	30	40	HHEB	
CCN(CC)c1ccc(/C=N/c2sc3c(c2C(=O)OC)CCN(C)C3)c(O)c1	2737013	VAACEVWXQCEBER-WSDLNYQXSA-N	401.532	3.825	30	40	HHEB	
C=CCNC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O	4085408	HFYFGNBWXFQNGS-VLIAUNLRSA-N	414.465	3.538	30	40	HHEB	biogenic
CNc1ccc(Br)cc(C(=O)/C=C/c2cccc(OC)c2OC)c1=O	4667384	BXRBGOJTQNIZTB-JXMROGBWSA-N	404.260	3.764	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)ccc1O	8684055	ZMDHFZJVRUKAKR-LDTBHDFISA-N	424.456	3.627	30	40	HHEB	
COc1cc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)ccc1OCc1ccccc1	9291260	FTOBHOLLGSWYSJ-WSDLNYQXSA-N	420.498	3.735	30	40	HHEB	
COc1ccccc1/C=N/OCc1nc2c3c(C)c(C)n(CC(C)C)c3ncn2n1	9306298	GENWBGQYJSFHKS-YSURURNPSA-N	406.490	3.911	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCn3cccc3[C@@H]2C)n(Cc2ccccc2)c1C	12778648	DKRPGUKZLCGPJS-IBGZPJMESA-N	401.514	3.842	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1	13482378	SMBZXELZRDVSAT-VTOVKPRRSA-N	408.454	3.632	30	40	HHEB	
C[C@@]1(c2cccc(Br)c2)NC(=O)N(Cc2cn3ccccc3c2C#N)C1=O	14901546	MXHWBBGJNKNOFP-FQEVSTJZSA-N	423.270	3.541	30	40	HHEB	
N#Cc1ccc(C(F)(F)F)c(N2CCN(CC(=O)Nc3ccccc3Cl)CC2)c1	95971336	FIQOIOORLNSZNZ-UHFFFAOYSA-N	422.838	3.991	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccccc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102578752	XQJIRJHSTSEWRV-WOOAAIBNSA-N	404.378	3.810	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)cc1OC	102704030	HSLRJISQOJCZMY-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
CCCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C1=O	409232975	CQVIJXIGJJIPPZ-XDHOZWIPSA-N	405.454	3.839	30	40	HHEB	
CC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C	409384345	AFBJPAWXHCCCFZ-UHFFFAOYSA-N	414.434	3.979	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@@H](O)[C@]4(C)[C@H]3CC[C@@]21C	1570007905	RXMRJLACDJCPSK-XIAVBZAYSA-N	402.531	3.626	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCCO4)c2C#N)C1	1104801	BFRSVXFGAHNYNC-LLVKDONJSA-N	413.524	3.643	30	40	HHEB	
N#CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1	3628429	OJEOWKOOCAQGRN-JOCHJYFZSA-N	405.479	3.904	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S	4538096	ATZDCMHHZHHVHZ-NOLJZWGESA-N	412.298	3.829	30	40	HHEB	
CNc1ccc(Br)cc(C(=O)/C=C/c2ccc(OC)cc2OC)c1=O	4667385	OQLVGYYGZXUMTL-WEVVVXLNSA-N	404.260	3.764	30	40	HHEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccccc1C(=O)NCc1ccccc1	7017480	ABAOQMBMNXQVOY-UHFFFAOYSA-N	415.449	3.514	30	40	HHEB	
Cc1oc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)c(C#N)c1C	10581777	UAJGAKFCTPHRED-UHFFFAOYSA-N	400.390	3.775	30	40	HHEB	
N#CCc1ccc(NC(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)cc1	12905497	DOLBUCGQLLQQPZ-UHFFFAOYSA-N	424.551	3.801	30	40	HHEB	
N#Cc1c(NC(=O)COCc2cc(-c3ccc4c(c3)OCO4)on2)sc2c1CCC2	20494252	AGFFYPGPFYOMDR-UHFFFAOYSA-N	423.450	3.647	30	40	HHEB	
CN1CCCCC/C1=N/S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1	40146457	QUHHMIZDGUOVAM-JTLHHVISSA-N	401.488	3.525	30	40	HHEB	
C=CCn1c(-c2ccc(OC)cc2)cnc1SCC(=O)Nc1nnc(C)s1	44085701	XNZBCABZJNFZFN-UHFFFAOYSA-N	401.517	3.635	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)cc1	100237035	FGGLMAHLPJRVDT-GSBKWPRFSA-N	411.461	3.668	30	40	HHEB	
O=C1/C(=N/Nc2ccc(O)cc2)C(c2ccccc2)=NN1c1ccc([N+](=O)[O-])cc1	101399490	VXEXWIIFKNCUSL-BSYVCWPDSA-N	401.382	3.519	30	40	HHEB	
CC[C@H](C)Oc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409344037	GHZQHMJJWBJBSG-LBPRGKRZSA-N	416.275	3.924	30	40	HHEB	
C=CCOC(=O)C1=C(C)N=C2S[C@@H](C)C(=O)N2[C@@H]1c1ccc(Br)cc1	2487298	VPKFCYCWLNPXJC-XHDPSFHLSA-N	421.316	3.827	30	40	HHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1ccccc1C(=O)O	2711618	SOZLSZUZAFCDFH-FNWSHLARSA-N	423.494	3.840	30	40	HHEB	
Oc1ccc(Br)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2	5048244	RXZXILJPDNVGLA-KEBDBYFISA-N	408.365	3.922	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccccc1F	6785057	MXJOEEKSUQPTJJ-YDJIHCHBSA-N	414.477	3.881	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NC(C)C)o2)cc1S(=O)(=O)N(C)c1ccccc1	40286675	YBIHQTGDIZREDX-UHFFFAOYSA-N	400.460	3.760	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	102723799	KJXVAKWHONWXQG-UYTDBDHRSA-N	411.395	3.579	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc(Br)c1	102800312	LAGHPQZEZZSFJT-IDTYTIONSA-N	422.300	3.579	30	40	HHEB	
C[C@@H]1Cc2cc(C(=O)Nc3cccc(C#N)c3)ccc2N1S(=O)(=O)c1ccccc1	225849836	ILVZRYNGLRNSDM-MRXNPFEDSA-N	417.490	3.950	30	40	HHEB	
CN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc2ncccc2c1	409009017	BDRNWCHXXKSMFT-NSMWAFFQSA-N	420.494	3.898	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(N4CCOCC4)cc3)c2C)C1=O	409146577	URXZWTKQLAOVMW-QNGOZBTKSA-N	421.522	3.600	30	40	HHEB	
CC(C)N(/C(S)=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1	3306017	JHNPKKWCYKZJRL-UHFFFAOYSA-N	419.572	3.540	30	40	HHEB	
COc1ccc(CN2C(=O)[C@@H](C)S/C2=N/N=C/c2ccc(OC)cc2OC)cc1	4889017	QSRXJMXEEWAELQ-PQMZGLAVSA-N	413.499	3.566	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)C)c1c(F)cccc1Cl	4965254	NEADNMYSIHFGHK-OAHLLOKOSA-N	410.902	3.615	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccncc1)n1nc(C(F)(F)F)nc1N2	7496250	UTWNBXPFQAXWPS-BZNIZROVSA-N	401.348	3.701	30	40	HHEB	
Cc1ccnn1-c1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1	8254952	DTIGDRFLOQYFPS-CQSZACIVSA-N	408.845	3.890	30	40	HHEB	
COc1ccc(-c2nnc3n2N(C(C)=O)C(c2ccc(F)cc2)=C(C(C)=O)S3)cc1	9737601	CQHOVDYIJQIJAX-UHFFFAOYSA-N	424.457	3.641	30	40	HHEB	
C=CCn1c(SCc2cc(=O)n3ccsc3n2)nnc1-c1ccc(OC)cc1	14083232	CQNUJCFVWZFSAC-UHFFFAOYSA-N	411.512	3.501	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)c1nc(-c2ccccc2)cs1	14724025	QAFICRVBGFNMQH-HDICACEKSA-N	421.522	3.670	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2c(C)cc(C)cc2C)S(C)(=O)=O)cc1	22399282	QWADNMGOFUJSDK-UHFFFAOYSA-N	402.516	3.581	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310505	RURSJFPPBULSRU-CQOSDQHZSA-N	424.588	3.513	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(c2ccc(C)c(Cl)c2)S(C)(=O)=O)cc1	408611161	SHZJBOVHPQFSSE-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
COc1ccc(/N=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1Cl	408806871	CARVUMRLLOWEOG-OMMIQNFISA-N	402.878	3.773	30	40	HHEB	
CCOc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC	409308458	XQVNNVPGHZDCOT-UHFFFAOYSA-N	416.275	3.757	30	40	HHEB	
COc1cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc(Br)c1OC	409375764	OYQMUJAJTJDEFY-JMIUGGIZSA-N	407.264	3.764	30	40	HHEB	
COc1cccc(-c2nc(C#N)c(NC[C@H](c3ccc(OC)c(OC)c3)N(C)C)o2)c1	1076322499	FPOFULRYAMQOBO-LJQANCHMSA-N	422.485	3.954	30	40	HHEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc(Cl)c1O	2230838	SGPBBDUPVGAAGI-KICHGUGOSA-N	418.858	3.986	30	40	HHEB	
COCCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(OC)cc1	4694895	RZXKDLREZRPZSY-PQDITWEDSA-N	413.455	3.854	30	40	HHEB	
CCc1n[nH]c(=S)n1/N=C/c1cc(Br)cc(Br)c1O	5410306	IUCJHFHWQCXAHG-LHHJGKSTSA-N	406.103	3.616	30	40	HHEB	
CN(C(=O)COC(=O)c1cc(Br)ccc1Cl)C1(C#N)CCCCC1	5652602	CWSRQJZTVYTUNC-UHFFFAOYSA-N	413.699	3.944	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccnc2)[C@H](C(=O)c2ccccc2)N2c3cccnc3C=C[C@@H]21	6615880	KJMPHWXVLNAGOD-DNVJHFABSA-N	403.445	3.761	30	40	HHEB	
C[C@@H](C(=O)Nc1ccccc1C#N)N(C)CCOc1ccc(Br)cc1	7268010	VBHGUAXJUZALBU-AWEZNQCLSA-N	402.292	3.659	30	40	HHEB	
Cc1nc(C)c(C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)s1	12222911	IGSXUAQOGJLMOP-UHFFFAOYSA-N	422.554	3.988	30	40	HHEB	
COc1ccc(OC)c(/N=C2\SCCCN2C(=O)c2cc(=O)[nH]c3ccccc23)c1	16045506	BKORWXGDVLPBAA-GYHWCHFESA-N	423.494	3.812	30	40	HHEB	
CN1CCN(C(=O)CSc2nc(-c3ccccc3)cc(C(F)(F)F)c2C#N)CC1	20813970	XDRITBFFGBPOGL-UHFFFAOYSA-N	420.460	3.505	30	40	HHEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4ccc(C)c(C)c4o3)cc21	32593362	BIKGXLSOSYEIPA-UHFFFAOYSA-N	404.422	3.574	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	36638572	JRFBZGZAEDVZED-AHZLXWKPSA-N	421.371	3.641	30	40	HHEB	
CCCc1nc2ccccc2c(=O)n1/N=C/c1c(C)nn(-c2ccc(C)cc2)c1O	100815199	CJJFNGJRCGJKJP-ZVHZXABRSA-N	401.470	3.739	30	40	HHEB	
CCOc1ccccc1N/C(S)=C(/C(=O)c1ccc(OC)cc1)n1cc[n+](C)c1	3292463	RQPRCGRBERKWNI-UHFFFAOYSA-O	410.519	3.771	30	40	HHEB	
COc1ccccc1CCC(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2	3360927	AVMYYLRGBAKZGJ-CQSZACIVSA-N	412.511	3.868	30	40	HHEB	
Cc1ccc(C(C)C)c(OCCOc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)c1	4512550	LZMVBTOEWSGSLP-WSDLNYQXSA-N	416.503	3.652	30	40	HHEB	
COc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2Cl)C(=O)N1C	4700704	IMGSDAGDOBCFHL-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)cc2)cc1	5800672	JWJQGGWBRMSOFL-OAQYLSRUSA-N	400.434	3.874	30	40	HHEB	
Sc1nnc(Cc2cccc3ccccc23)n1/N=C/c1ccc2c(c1)OCCO2	6675486	OCWBEYXGAJVXFA-OEAKJJBVSA-N	402.479	3.964	30	40	HHEB	
COc1ccc(O[C@H](C)c2nnc(SCC(=O)Nc3ccccc3C#N)n2C)cc1	20098230	ATEJNPRGPKBMAN-CQSZACIVSA-N	423.498	3.566	30	40	HHEB	
CN(C)c1ccc([C@H]2C3=C(CCCC3=O)NC3=N[C@@H](c4ccccc4Cl)NN32)cc1	32818808	OULVUZNVEYEONB-FCHUYYIVSA-N	421.932	3.932	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC	35495722	PKJKBCSTGDANRC-GRSHGNNSSA-N	404.766	3.623	30	40	HHEB	
COc1ccc(-c2nc(NCc3ccccc3Cn3cccn3)nc(O)c2C#N)cc1	40130029	GKEVKTFELDBZQH-UHFFFAOYSA-N	412.453	3.586	30	40	HHEB	
C=CCN(Cc1ccc(S(=O)(=O)N2CCCC2)o1)Cc1ccc(Cl)s1	47274694	DEOWVBRIVUGPMF-UHFFFAOYSA-N	400.953	3.967	30	40	HHEB	
CN(C(=O)c1cccc(CC#N)c1)c1ccc(NC(=O)c2cccc(CC#N)c2)cn1	95440774	CXZIGFZDJFOHLB-UHFFFAOYSA-N	409.449	3.743	30	40	HHEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(Br)cc1	224735660	SMQZZBVUTOOIBC-UHFFFAOYSA-N	424.316	3.925	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408808679	QTYRWLVFFIAJKC-RVDMUPIBSA-N	412.829	3.580	30	40	HHEB	
C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)C(=O)N1C	408855154	CSCMMXSMTCWFOH-ITWSTJDGSA-N	403.891	3.978	30	40	HHEB	
C#CCOc1cc(Br)c(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC	408928550	CHVBFZAPGBXNAC-WOLOTKMDSA-N	423.332	3.782	30	40	HHEB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(N(C)C)cc2)NC(SCC#N)=N1	408994021	YBTPRNYLNXZYJI-FQEVSTJZSA-N	405.527	3.922	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1cnccn1	2387095	RYERLMWJFARORQ-UHFFFAOYSA-N	421.313	3.959	30	40	HHEB	
CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1	5713306	NAQDYRBPYIRDRV-FNUFSRGGSA-N	413.499	3.568	30	40	HHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21	9420730	VWBGMFGHOPZCRE-NHDPSOOVSA-N	422.414	3.799	30	40	HHEB	
COc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1O	11334618	DPUGWJRVILNQJK-AATRIKPKSA-N	418.287	3.896	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12	12657668	PFQRJCHPMNQUKS-KWFIICCUSA-N	400.607	3.964	30	40	HHEB	biogenic
O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccccc1[N+](=O)[O-]	13477832	WCEWQELAVHZBPJ-AWEZNQCLSA-N	406.261	3.819	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccccc1	17782131	GMQGMELXLNGIBD-QVKFZJNVSA-N	407.466	3.625	30	40	HHEB	
CCCCC/C(O)=N/S(=O)(=O)c1sc(C(=O)OCC)c(C)c1C(=O)OCC	40162371	OWQGMSQWMVVXOY-UHFFFAOYSA-N	419.521	3.635	30	40	HHEB	
O=C1CCCN1c1cccc(/C(O)=N/S(=O)(=O)c2cccc(C(F)(F)F)c2)c1	48514662	WCQJVUWYSLNMLH-UHFFFAOYSA-N	412.389	3.526	30	40	HHEB	
COC(=O)c1cccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)c1C	59249011	WEZNLNNHMVADLD-RGVLZGJSSA-N	407.264	3.724	30	40	HHEB	
C#CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2c(C)cc(C)cc21	100909952	LHGVGPVWTNXVOF-FCQUAONHSA-N	410.495	3.720	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2ccc(SC)cc2)sc2cc(S(C)(=O)=O)ccc21	101041579	QNTMLXBAGIRHEV-VXPUYCOJSA-N	418.565	3.755	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3	255930818	OBOAULUDGUTZLW-UHFFFAOYSA-N	424.551	3.959	30	40	HHEB	
O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NC[C@H]1CCCO1	408811945	OTWFAKRUGGNAJQ-JJUBJSHISA-N	417.303	3.874	30	40	HHEB	
C=CCn1c(SCC(=O)NC(=O)NCc2ccccc2)nnc1C1CCCCC1	6361832	WIMODJNGYDWWNX-UHFFFAOYSA-N	413.547	3.630	30	40	HHEB	
CC(C)N(C(=O)COC(=O)c1ccccc1N/C=C/C(=O)C(F)(F)F)C(C)C	6365334	DXXGQBXYNJAWEE-MDZDMXLPSA-N	400.397	3.546	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CC(=O)NC[C@@H](O)c3ccccc3)c(=O)oc2c1C	6624186	RAYAWAFYCVIWPE-OAQYLSRUSA-N	421.493	3.757	30	40	HHEB	biogenic
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(F)cc2F)cc1OC	6820371	TWJJRTIQLIZXQG-XJKSGUPXSA-N	413.420	3.986	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1	16736520	HMNOBXSNAPPDEU-HXUWFJFHSA-N	404.422	3.770	30	40	HHEB	
C=CCOc1ccc(CN(C)C(=O)C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1	23527234	XMSZEVGSFDHNHO-UHFFFAOYSA-N	403.482	3.895	30	40	HHEB	
COc1c2c(cc3c1OCO3)CCN(C)C(C(=O)c1ccc(Br)cc1)=C2	36369895	MSBUDITZCQPFCO-UHFFFAOYSA-N	416.271	3.898	30	40	HHEB	biogenic
CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccn1)C2	49171735	MPRGOQOIMCXEBA-GOTSBHOMSA-N	414.553	3.978	30	40	HHEB	biogenic,in-vitro
CCOc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1	57999378	NOBKCJMWWDRNIK-LRWZUSMTSA-N	401.463	3.815	30	40	HHEB	
C#CCN(Cc1ccc(F)cc1)C(=O)CSc1nncn1-c1ccccc1CC	58062687	JBPYJZWUFDYUJA-UHFFFAOYSA-N	408.502	3.723	30	40	HHEB	
C=CCO/N=C(\CCC)[C@H]1/C(=N/OCC)CC(C)(C)[C@H](C(=O)OC)/C1=N/OCC	101271680	BOBQKXQJIKLKKE-OJWBOJFOSA-N	409.527	3.965	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccccc2)s1	102599942	HVLUCBLCYOFOIX-SXWSKBOKSA-N	413.480	3.788	30	40	HHEB	
N#Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4ccccc4c3)C2)c1	222553057	OCNSUKCYGZRNCR-HXUWFJFHSA-N	419.506	3.751	30	40	HHEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1	224877511	GJTZHDJBOGGKBA-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccccc1Br	408536955	UDNWDYCYBQPMOY-LBPRGKRZSA-N	420.650	3.704	30	40	HHEB	
CCc1nnc(S)n1/N=C/c1cc(Br)c(OC)c(Br)c1	408850401	MZQPBAJLRHJXHF-GIDUJCDVSA-N	420.130	3.545	30	40	HHEB	
COc1cc(OC)cc(C(=O)O/N=C2\CCc3c(Br)ccc(OC)c32)c1	409146672	UTNIBYWCHSVYCA-LTGZKZEYSA-N	420.259	3.982	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc(OCC)c1O	1006026	CDKGLCWJAOLQRE-MHWRWJLKSA-N	405.472	3.507	30	40	HHEB	
N#Cc1c(/N=C/[C@@H]2C(=O)NC(=S)N(c3ccccc3)C2=O)sc2ccccc12	6240748	BNZQORORQMJYDZ-XHADFYDMSA-N	404.476	3.539	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	6651588	ALYTTZOEAQGNFM-KRWDZBQOSA-N	407.813	3.619	30	40	HHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	9763633	ZXYBMGMQCWYLKX-RXKYVYKOSA-N	422.440	3.641	30	40	HHEB	
C=CCn1c(SC[C@@H](O)CN(CC)CC)nc2sc3c(c2c1=O)CCCCC3	11021354	JDOQAWFAVYDIML-HNNXBMFYSA-N	421.632	3.708	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S	15218303	ATZDCMHHZHHVHZ-JGGQBBKZSA-N	412.298	3.829	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCOC)cc1	17781481	JPHTYDBBOLHFQN-HXUWFJFHSA-N	411.454	3.768	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1	19938548	RCICREQAZZWWCW-JOCHJYFZSA-N	420.509	3.781	30	40	HHEB	
COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1	20673734	QADDQNRWYIBJEY-SFHVURJKSA-N	405.502	3.622	30	40	HHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl)OC	66088850	QMIISFCCEMZLRL-SFHVURJKSA-N	401.846	3.537	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102523834	SGSHPASFRCHBMG-NHFXJNLRSA-N	416.389	3.927	30	40	HHEB	
CC(C)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCOCC2)cc1C#N	225771002	GGPHSSUIMLOROP-UHFFFAOYSA-N	409.442	3.941	30	40	HHEB	
Cc1cccc(-c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2N)c1	409169103	ORNHYFYXAVAOJF-UHFFFAOYSA-N	424.555	3.510	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2	409307064	QWCSKSUOJGXLOB-UHFFFAOYSA-N	420.650	3.732	30	40	HHEB	
CCN1C(=O)C[C@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1ccc(OC)cc1	868605	SYIIZPCVRKNDEO-GLEDVZQVSA-N	413.499	3.684	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1	2069369	OLIIHJLDOYCMTD-NRFANRHFSA-N	409.482	3.945	30	40	HHEB	
C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@H](CC)C2	3382628	PYVBFNCZYNCPNA-AWEZNQCLSA-N	420.604	3.562	30	40	HHEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3sccc3C#N)cc2)C1	4276273	FMTYAJVROJCCLG-KBPBESRZSA-N	403.529	3.539	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	5446212	ZKZDQCTXWOHQBQ-TZIWHRDSSA-N	407.466	3.761	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccccc1OC	5476031	KPQHCXPHGULFDT-UHFFFAOYSA-N	405.248	3.746	30	40	HHEB	
COc1cccc(N2C(=O)N(Cc3ccc(C#N)cc3)c3ccccc3S2(=O)=O)c1	8608562	JZHWTCFUVDPLOD-UHFFFAOYSA-N	419.462	3.902	30	40	HHEB	aggregator
C=CCn1c(S)nc2cc(C(=O)Nc3ccc(OC)c(Cl)c3)ccc2c1=O	16639279	PBHWTSUIKHHLOX-UHFFFAOYSA-N	401.875	3.786	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(N[C@@H](C)c3ccccc3)o2)cc1S(=O)(=O)N(C)C	40288043	ISZLXIZNGPLWOY-LBPRGKRZSA-N	400.460	3.538	30	40	HHEB	
COCCN1C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S/C1=N/c1ccccc1	100280130	HLSPNIHCYOTDRH-VJGKAAADSA-N	414.483	3.660	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc2c(c1)OCCO2	102571600	FWNBAZWHZFVRPR-GHNGSUTGSA-N	420.446	3.541	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102800597	WHWOMRBEXZZHEP-WOOAAIBNSA-N	419.393	3.826	30	40	HHEB	
C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(O)c(I)c2)C1=O	408962678	JDVPTNADRHHYBX-VQLBTBKJSA-N	401.225	3.608	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OC	409090155	LQYLQYJBGQPLHE-YDRQLGOLSA-N	423.943	3.741	30	40	HHEB	
COc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2343678	FSKSVPYYRDWVDD-HXUWFJFHSA-N	422.510	3.667	30	40	HHEB	
N#CC(C#N)(CC(=O)N1CCCc2ccccc21)CC(=O)N1CCCc2ccccc21	2617479	FLWQPVYCUANTEP-UHFFFAOYSA-N	412.493	3.759	30	40	HHEB	
Cc1nnc(SCC(=O)N(CCC#N)c2ccc(F)cc2)n1Cc1ccccc1	2648954	QLDTWLGHGXEGPC-UHFFFAOYSA-N	409.490	3.813	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1ccc(C)cc1	4736455	JYTHHKIOGGMHRK-GFCCVEGCSA-N	400.533	3.719	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC(C)=O)c(OC)c2)cc1	5959511	BPRZWTQPLWHJKZ-CIAFOILYSA-N	412.471	3.822	30	40	HHEB	
C=CCn1c(SCC(=O)NCC2CCCCC2)nnc1-c1ccccc1OC	6147858	PSOLLUDSBIMGJX-UHFFFAOYSA-N	400.548	3.928	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCCOc1ccccc1	6512735	PMDVEHCBGSEALX-FYJGNVAPSA-N	422.348	3.725	30	40	HHEB	
COC(=O)c1c(C)nc(C)nc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1	23347306	KSKMEKCALVEFLN-UHFFFAOYSA-N	412.515	3.536	30	40	HHEB	
O=C1C(=O)N(c2ccc(O)cc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	103992920	UAORQAOVLGAMOZ-NHFXJNLRSA-N	416.389	3.927	30	40	HHEB	
N#Cc1ccc(Nc2nc(C3CCN(CCOCc4ccccc4)CC3)cs2)cn1	585295427	ZBMMSCALZQVNNZ-UHFFFAOYSA-N	419.554	4.550	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccccc1F	4742156	VQLUNLWKGFGGOT-PJSUUKDQSA-N	413.470	3.681	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(F)c2F)cc1OC	6820379	TXMIIZUCGQWFAG-ZFWWWQNUSA-N	413.420	3.986	30	40	HHEB	
COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCC(N)=O)n2)cc1OC	8843605	MGVFCZOYZGBZJQ-UHFFFAOYSA-N	411.405	3.624	30	40	HHEB	
CC(=O)N(c1ccccc1)c1nc(CSc2nc(N)c(C#N)cc2C#N)cs1	14199127	DYKYSZXYLSECBQ-UHFFFAOYSA-N	406.496	3.841	30	40	HHEB	
CCOc1cc2c(cc1NC(=O)COc1c(Cl)cc(C#N)cc1OC)O[C@H](C)C2	25052959	DYKCXNBEZHKHDB-GFCCVEGCSA-N	416.861	3.960	30	40	HHEB	
C=CCOc1ccc(C(=O)Nc2c(C(=O)N3CCOCC3)oc3ccccc23)cc1	32421059	JEUGCEIGVBTLHK-UHFFFAOYSA-N	406.438	3.722	30	40	HHEB	
Cc1ccc(CN2CCCN(C(=O)c3c(C)oc(-n4cccc4)c3C#N)CC2)cc1	40039600	ZMXYTQUAHHWIRZ-UHFFFAOYSA-N	402.498	3.907	30	40	HHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(C)C2=O)c(OC)c1	103834786	WQOPMWUNGVDICX-GLEDVZQVSA-N	413.499	3.602	30	40	HHEB	
CCCCCCCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1	408863175	LPKYHTXXHLXBHU-GOSISDBHSA-N	400.972	3.970	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3OC)CC(=O)N2C)cc1	849234	GHCGMWSRZMVMJX-ZREAOVPFSA-N	413.499	3.684	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1	4681999	CQYGOWHAFBHYPV-HLGQQVFSSA-N	401.463	3.815	30	40	HHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCN(C)C)cc1	5563573	AYBQUROSPJFBDR-MRJHHRETSA-N	410.489	3.932	30	40	HHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	6784132	TVISKPKKYLKPAZ-APWZRJJASA-N	413.495	3.904	30	40	HHEB	
CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	13510859	AOQHPIGHSOOGCX-UHFFFAOYSA-N	422.529	3.703	30	40	HHEB	
N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	16741554	XOTQIRWXJJCPAF-UHFFFAOYSA-N	422.872	3.918	30	40	HHEB	
CC(=C\c1ccccc1)/C=C1/N=C(S)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	16958354	ODHKGBNZWOWHQJ-AQPIDUEMSA-N	416.458	3.788	30	40	HHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1cccc(Br)c1	18107579	ATTUBAKPVRTJAS-AWEZNQCLSA-N	404.289	3.697	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OCC(=O)NCc1sccc1C	24695932	NYPLWYJOKOCHMO-UHFFFAOYSA-N	409.305	3.785	30	40	HHEB	
COc1cccc(O[C@H]2C(=O)N(CCc3csc(C)n3)[C@@H]2c2ccc(C#N)cc2)c1	48289943	ASXIDVDERQOYDK-FGZHOGPDSA-N	419.506	3.905	30	40	HHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](F)[C@@]21OCO[C@]12COCO2	118936665	DUZDHQGHFJXJSZ-CDSXHSCKSA-N	406.494	3.910	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccco2)cc1)S(=O)(=O)c1ccccc1	224470652	URXRYSVFJBRQHZ-UHFFFAOYSA-N	410.495	3.587	30	40	HHEB	
C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(OC)c1	224796237	SKMZYAPUASOYNB-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C(O)=NC1=S	660652	VCAQTPKZYOKPSY-XDHOZWIPSA-N	403.463	3.790	30	40	HHEB	
CCCCCCCCn1c(=O)c2c(nc3n2CCN3c2cccc(C)c2)n(C)c1=O	3015761	RCUUJHRMWYSEHI-UHFFFAOYSA-N	409.534	3.717	30	40	HHEB	
O=C1/C(=C/c2cccc3[nH]ccc23)N(Cc2ccncc2)S(=O)(=O)c2ccccc21	8993138	UJOORUUXBZAGGW-STZFKDTASA-N	415.474	3.991	30	40	HHEB	
CN1C(=O)/C(=C\c2nc(C#N)c(N3CCC(Cc4ccccc4)CC3)o2)SC1=S	9281329	FQJJPFGDAFCWCP-SFQUDFHCSA-N	424.551	3.836	30	40	HHEB	
COc1ccc([C@H]2CCCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1	9385543	ICIULHVHADUMLL-JOCHJYFZSA-N	407.514	3.949	30	40	HHEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)C1CCN(C(=O)c2cccs2)CC1	22358625	GWKKJGWJIPNINU-UHFFFAOYSA-N	420.456	3.787	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)Nc3ccc(OCC#N)cc3)CCCC2)c1	32857612	RFVAVYYPHPKZFL-UHFFFAOYSA-N	412.511	3.931	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N\NC(=S)NCc2ccccc2)ccc1Sc1ncccn1	33415321	BEISRXGLLLLMCA-QRVIBDJDSA-N	424.511	3.534	30	40	HHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)c1	33511349	RUWQUELBNHEGCV-FQEVSTJZSA-N	412.486	3.598	30	40	HHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1/C=C/C(=O)c1ccc2c(c1)OCCO2	40146077	AOIFJMBEDHUUCP-CSKARUKUSA-N	404.422	3.716	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1cccc(F)c1	59139861	ULWFBIVZZFMNFA-UHFFFAOYSA-N	424.497	3.732	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102894499	PFKLDUAOKDJOQX-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c1	218472760	IUXJVGNNVZTWNV-AWEZNQCLSA-N	408.907	3.698	30	40	HHEB	
O=C1/C(=N\Nc2ccc(Br)cc2)c2cc(F)ccc2N1C1CSC1	223752963	WVWYZAMYJQGNME-PGMHBOJBSA-N	406.280	3.866	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1Cl	408817229	ZZGYRGZZBVDULH-LFIBNONCSA-N	408.841	3.635	30	40	HHEB	
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC#N	409405771	VGWGJBGYVONXTJ-UHFFFAOYSA-N	410.433	3.857	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	3190516	WHFLQDAWCUJGRF-PGAZUGQPSA-N	423.468	3.835	30	40	HHEB	biogenic
O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c1	4119069	BGDVEGIWRZTWBV-PXLXIMEGSA-N	418.461	3.960	30	40	HHEB	
CCSc1nc2n(n1)[C@@H](c1ccc(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2	4436363	VRLTVXOZZQCPHM-KRWDZBQOSA-N	400.504	3.762	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CC(C)C)n1	8324356	YXJBFLWXPIRSTF-HNNXBMFYSA-N	412.540	3.786	30	40	HHEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cc(Cl)ccc2Cl)C1=O	8394372	VAOMPXRKROIFDI-IBGZPJMESA-N	402.237	3.515	30	40	HHEB	
CSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3ccccc3O)CC1=O)N2	9449662	ZKCQLHKENOVCJO-RBZFPXEDSA-N	420.494	3.827	30	40	HHEB	
Cc1ccc(-c2nc(CN3C(=O)N[C@@](C)(c4ccc(C#N)cc4)C3=O)co2)c(C)c1	12809487	ZZOZBBJIVKAQSU-QHCPKHFHSA-N	400.438	3.797	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1c(F)cccc1Cl	12874213	OLAQFLITGSTDHA-QGZVFWFLSA-N	422.913	3.759	30	40	HHEB	
CCOC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccc(OC)cc2)n1C	13496568	PXLGESSPAINLFC-PTGBLXJZSA-N	411.487	3.572	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1	72333063	CFKHAGWKARTTQM-NYHFZMIOSA-N	402.454	3.711	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	72351914	NPIHBTAVKYEXIM-QHCPKHFHSA-N	403.526	3.707	30	40	HHEB	
CCCC/N=C1/S[C@H](C(=O)Nc2ccc(C(=O)O)cc2)CC(=O)N1CCCC	100144507	LOPZJXMMEIYOHN-BZROSYFNSA-N	405.520	3.614	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)s1	102797298	BMONJCCXMAHADJ-UYTDBDHRSA-N	413.405	3.751	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2cccc(Cl)c2C)S(C)(=O)=O)c1	408617158	HZZGLJHGZNHOHV-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
O=C(O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1Cl	409143112	UQGSXIDEITXAMF-WGDOVBHHSA-N	424.840	3.829	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccs1	14944721	QOWQRCIKNWOAEA-IUUKEHGRSA-N	401.509	3.603	30	40	HHEB	
N#CCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCO2)c1ccccc1F	20947720	KHXJEQQSBUKNLP-IBGZPJMESA-N	409.461	3.681	30	40	HHEB	
Cc1ccc(C)c(OCc2ccc(-c3nc(C#N)c(N4CCC(C(N)=O)CC4)o3)o2)c1	33027187	HCDAIOXHSWKFJO-UHFFFAOYSA-N	420.469	3.704	30	40	HHEB	
CCNC(=S)N/N=C/c1cccc(OCCOc2ccc(Br)cc2)c1	41077972	GKDZZIZOPKBEAG-FYJGNVAPSA-N	422.348	3.725	30	40	HHEB	
O=S(=O)(/N=C(O)/C=C/c1cccc(Br)c1)c1ccc2c(c1)OCCO2	95350663	UFWYBLXTOFIJNR-QPJJXVBHSA-N	424.272	3.579	30	40	HHEB	
C=C(C)C(=O)OC[C@@H](O)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	95681768	LZKRGSPBGVICLV-LURJTMIESA-N	412.195	3.960	30	40	HHEB	
N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2cccnc2)c2ccccc2O3)cc1	96111828	ZHUFCBYMDBQNRK-GMAHTHKFSA-N	410.477	3.522	30	40	HHEB	biogenic,in-vitro
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3cccc(Cl)c3)cc2)ncn1	100690494	KAIAGCOTTDALSD-RGVLZGJSSA-N	402.863	3.690	30	40	HHEB	
COc1ccc(Cl)cc1/C(O)=C1\C(=O)C(=O)N(c2ccccn2)[C@@H]1c1cccnc1	102742794	PGOSFQJDPHJACM-LFVOPCPISA-N	421.840	3.765	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCc2cc(CC)ccc2CC)cc1)S(C)(=O)=O	223209480	SQJMBMNJVUCLQF-UHFFFAOYSA-N	400.544	3.693	30	40	HHEB	
Cc1ccc(-n2c(C)cc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2C)cc1C	409008688	ZXVMPKVLTVQAHR-ZMFRSBBQSA-N	422.508	3.923	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccco1	718781	ILXKBAPEORCCKI-UHFFFAOYSA-N	412.471	3.632	30	40	HHEB	
CCOc1ccc2nc(SCC(=O)NCc3ccc(OC)cc3)c(C#N)cc2c1	884791	SAHDGSQATZURLW-UHFFFAOYSA-N	407.495	3.922	30	40	HHEB	
COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(OC)cc2OC)cc1	4889018	QSRXJMXEEWAELQ-LKBKUHMJSA-N	413.499	3.566	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)n2C)n(Cc2ccccc2)c1C	8131298	CBUXXKTYTALYKH-UHFFFAOYSA-N	420.542	3.762	30	40	HHEB	
O=C(O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccc(C(F)(F)F)c1	8855452	RVGHTGIUNWZAPB-FMCGGJTJSA-N	423.347	3.641	30	40	HHEB	
Nc1nc2n(n1)[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(C[C@@H](c3ccco3)CC1=O)N2	18200652	RCSAHTKOJACGDR-DIFFPNOSSA-N	415.375	3.888	30	40	HHEB	
Cc1ccc(NC(=O)C(=O)[C@H]2C(=O)C3=C(CC2(C)C)N[C@H]2C=CC=C[C@@H]2S3)c(C)c1	31842118	HTTONUYUSXNQTO-YTQUADARSA-N	422.550	3.837	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634667	AUOYHUBVSCASJG-IIZPDRCKSA-N	421.371	3.641	30	40	HHEB	
Cn1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c2ccccc21	59514377	FBMQQTQVDGKHRF-LFVJCYFKSA-N	418.549	3.790	30	40	HHEB	
O=C1OC[C@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1	169797594	MRESUROCFROTTD-BYPYZUCNSA-N	400.140	3.642	30	40	HHEB	
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)/C=C/c2ccccc2)c2ccccc21	1889240	ZSNAWCDEBHBACY-CIAVSLABSA-N	416.477	3.918	30	40	HHEB	
COCCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1	4444645	BHQQVFLDROFRHD-INIZCTEOSA-N	421.526	3.891	30	40	HHEB	
Cc1ccc(-c2nnc(S)n2/N=C/c2ccccc2OCC(=O)OC(C)C)cc1	5417074	JLSXBNWPWHKAGS-WSDLNYQXSA-N	410.499	3.755	30	40	HHEB	
C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1	6856390	QGJMRBBROPHQKB-UHFFFAOYSA-N	400.280	3.813	30	40	HHEB	
C=CCN1C(=O)[C@@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCC	12062801	HSGUXWDROCEORT-RUZDIDTESA-N	414.461	3.825	30	40	HHEB	
O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC[C@@H]1CCCO1	20503262	DMCMPFBORDYPBA-FYSMJZIKSA-N	421.497	3.555	30	40	HHEB	
Cc1ccc(S(=O)(=O)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1	35311744	RIHFSHISVKSORG-UHFFFAOYSA-N	408.527	3.812	30	40	HHEB	
Cc1[nH]c2ccc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2c1C	35351420	YWKPRJVGIZGJBR-UHFFFAOYSA-N	410.499	3.508	30	40	HHEB	
Cc1cc(C(=O)CN2CCN(Cc3ccc(C#N)cc3)CC2)c(C)n1Cc1ccco1	95939063	PXKKSUKZOQSVIH-UHFFFAOYSA-N	416.525	3.618	30	40	HHEB	
COc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc(Cl)cc3)cc2)nn1	100364338	UKXAQDIEKBRQOS-UDWIEESQSA-N	402.863	3.690	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	102803398	PGIMXPUWHIRQMM-UYTDBDHRSA-N	411.395	3.579	30	40	HHEB	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	118931950	JCHBNZUDKVSKDV-GDNSBKNTSA-N	402.531	3.626	30	40	HHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2)cc1)S(C)(=O)=O	224953600	ZPUMRINTOBOKOD-UHFFFAOYSA-N	413.543	3.881	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C1=O	408919248	VHSMIXQKQAPAHI-XDHOZWIPSA-N	408.479	3.859	30	40	HHEB	
COc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(OC)c1	408942209	WSHWRCVOFIVBRU-PJVJRFQASA-N	412.467	3.944	30	40	HHEB	
COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	3658984	DUOWILSPBKFHES-DEDYPNTBSA-N	422.266	3.887	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1	6316892	NXPPEGRMCKMXLL-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
N#CCOc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O	9476925	TZXNYWXRXTVUBC-IDUWFGFVSA-N	414.211	3.834	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C)c2C#N)c(C#N)c1C	13285032	JAEKHQRRETWEMY-UHFFFAOYSA-N	414.512	3.719	30	40	HHEB	
Cc1sc(NC(=O)C(C)(C)C)c(C(=O)OCC(=O)NC2(C#N)CCCCC2)c1C	17133823	GCQCYUMRRRNZTD-UHFFFAOYSA-N	419.547	3.849	30	40	HHEB	
C=CCN(C(=O)CCC(=O)N1CCC(c2ccccc2)=N1)c1nc2c(s1)CCCC2	32904944	LGHXKSUTWYXHRC-UHFFFAOYSA-N	422.554	3.958	30	40	HHEB	
COc1ccc2nc(NCCNC(=S)Nc3ccccc3OC)c(C#N)cc2c1	35312347	UXHHCCVSMOLFFC-UHFFFAOYSA-N	407.499	3.522	30	40	HHEB	
CC(C)(C)c1ccc(-c2nnc(SCc3cc(O)n4ncc(C#N)c4n3)o2)cc1	40114295	NEWZLJPIUFDSFA-UHFFFAOYSA-N	406.471	3.946	30	40	HHEB	
CC[C@H](C)NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)CC(C)(C)C1	100156962	GBEIFWJWPPMLBU-HNNXBMFYSA-N	410.514	3.663	30	40	HHEB	
C#CCSc1nnc(-c2cccn(Cc3ccc(Cl)c(Cl)c3)c2=O)n1C	3052104	PQVZXZRONQEGNL-UHFFFAOYSA-N	405.310	3.724	30	40	HHEB	
Cc1cc(Br)ccc1SCC(=O)OCC(=O)Nc1ccc(C#N)cc1	3235741	DWMARQNECRIQGT-UHFFFAOYSA-N	419.300	3.903	30	40	HHEB	
CCOC(=O)Cc1ccc(/N=C2\C(=O)N(CN3CCC(C)CC3)c3ccccc32)cc1	4594043	DIDFHONGYQGADI-LCUIJRPUSA-N	419.525	3.949	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)c1	5446069	KORYADLPPJZJIB-FPOVZHCZSA-N	407.466	3.761	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1	6361836	SXFYSILTFUNRDM-UHFFFAOYSA-N	410.455	3.926	30	40	HHEB	
CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1	12403877	HQYDDFCJPZCFMP-XLNRJJMWSA-N	406.427	3.909	30	40	HHEB	
O=c1ccc2cc(S(=O)(=O)Nc3cccc(C#Cc4ccccc4)c3)ccc2o1	12605155	GRRRKXKASOZEBJ-UHFFFAOYSA-N	401.443	3.994	30	40	HHEB	
C=CCc1cc(OC)c(O[C@@H](C)[C@@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1	13311408	JJVOBQHHQSQIMW-RNODOKPDSA-N	404.459	3.656	30	40	HHEB	endogenous,in-man
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1c(F)c(F)c(F)c(F)c1F	13894210	IBCIPHOSUQKYNT-MRVPVSSYSA-N	415.343	3.630	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(OC)cc2)cc1	15830558	ZLTHJNBNGLAJKR-AOMKIAJQSA-N	402.454	3.711	30	40	HHEB	
O=C(O)c1ccc(COc2ccccc2/C=N/N2C(=O)c3ccccc3C2=O)cc1	408960385	LHJVEIYJXJDQOX-ZMOGYAJESA-N	400.390	3.594	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)cc1	409307324	SASPBFJBIFLORA-UHFFFAOYSA-N	411.259	3.506	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc2c(c1)OCO2	9290054	NCMXJKMTPYQDOQ-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cc(C)ccc2C)S(C)(=O)=O)cc1	10327966	WOEFJZKVULJOMM-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
N#Cc1[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c(=N)c1/N=C/c1cccc(Cl)c1	100406770	SINYWHUTATURBR-OXKZZOIYSA-N	417.778	3.940	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N[C@H](C)CC)cc1)S(=O)(=O)c1ccc(C)cc1	260561258	BAYODFQATCLPGR-GOSISDBHSA-N	400.544	3.900	30	40	HHEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1C	408527827	ACQXSJOGEVNCDN-MRXNPFEDSA-N	414.259	3.667	30	40	HHEB	
O=C(O)c1ccc(-c2ccc(C=Nn3c(O)nc4ccccc4c3=O)o2)cc1Cl	409354784	AFFMXKGGPTYVDM-UHFFFAOYSA-N	409.785	3.596	30	40	HHEB	
CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SC)nn32)ccc1O	4436306	OZMCQSAGIBCZSY-KRWDZBQOSA-N	400.504	3.762	30	40	HHEB	
C=C(C)CN(CC)C(=O)CSc1nnc(-c2ccncc2)n1-c1ccc(F)cc1	5356691	PQSJIUHDJOPZLN-UHFFFAOYSA-N	411.506	3.985	30	40	HHEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2cccnc2)cc1	5920715	YWNLFLYTAXWHIB-IBGZPJMESA-N	418.405	3.634	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCC[C@H]2c2cccn2C)n(Cc2ccco2)c1C	7855671	NLGIIBKCRHPHTQ-NRFANRHFSA-N	405.502	3.732	30	40	HHEB	
COc1ccc(C(=O)N2CCN(c3oc(-c4cccc(Cl)c4)nc3C#N)CC2)cc1	8844468	MAOIGCQFZKRBEY-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2	9670392	YLYQGKFBUFMSNW-UHFFFAOYSA-N	419.846	3.856	30	40	HHEB	
CS(=O)(=O)N(CC(=O)Nc1ccccc1-c1ccccc1)c1cccc(C#N)c1	12734512	QXCKHZUSARNRER-UHFFFAOYSA-N	405.479	3.630	30	40	HHEB	
CN/C(=N/c1cccc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O	13151766	IZAZLLHGHRHGQL-INIZCTEOSA-N	403.891	3.621	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1	24573201	TXBIMAQBQLXTOI-UHFFFAOYSA-N	415.518	3.809	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCc3ccc(O)cc3)CC2)nc2ccccc21	72347674	IQUBDYOVCBLTDU-UHFFFAOYSA-N	404.514	3.503	30	40	HHEB	
C[C@@H](OC[C@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1cc(Cl)sc1Cl	97990911	NPGIIQHMVIVKRI-RKDXNWHRSA-N	402.321	3.674	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)cc1	102929147	SHNZOXFDYNBDTM-JBCNATCCSA-N	400.434	3.712	30	40	HHEB	
Cc1ccc(-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	169331217	OQQJZGLUIDSANQ-PMNGTHLVSA-N	405.410	3.694	30	40	HHEB	
C#CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)c2ccccc21	664721	VVBPNSUSQZWIKP-CPNJWEJPSA-N	413.502	3.723	30	40	HHEB	
N#CC1(C#N)[C@H](c2ccnnc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	1274848	DGDZSTIJJLMSAF-ZRBLBEILSA-N	403.445	3.761	30	40	HHEB	
CCN(C(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1cccc(C)c1	5238236	KGFSWXGGPOYLLG-UHFFFAOYSA-N	404.495	3.762	30	40	HHEB	
O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccncc2)N1Cc1ccco1	5546249	FAZZTBPKOCMPIP-IFRDHECKSA-N	408.458	3.891	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21	9171280	JZKMABGJMHTTME-UHFFFAOYSA-N	422.453	3.703	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc2)C(=O)O1	22344474	JBGJDJZKSQNMJN-LFECJLGQSA-N	422.277	3.787	30	40	HHEB	
N#Cc1ccc(CN(CC(F)(F)F)C(=O)c2cccc(CN3CCCC3=O)c2)cc1	59265027	LYKXLRMWWGCINA-UHFFFAOYSA-N	415.415	3.885	30	40	HHEB	
C=CCn1c(SCc2csc(NC(C)=O)n2)nnc1-c1ccc(OC)cc1	89265683	BCQINYFBDVYXKA-UHFFFAOYSA-N	401.517	3.847	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H]1C[C@@H](OCc2ccccc2)C1(C)C	95467945	DNSODRVMZGBCIF-NHCUHLMSSA-N	408.498	3.723	30	40	HHEB	
CNC(=O)c1cc(N2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)ccc1Cl	218550951	NDQWZMHIQQBXPI-UHFFFAOYSA-N	424.913	3.540	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)cc1	220598010	GBFRWHMJMGUTAJ-SFHVURJKSA-N	406.479	3.574	30	40	HHEB	
C=CCNc1ccc(C(=O)OC(C)C)cc1S(=O)(=O)Nc1ccc(OC)cc1	223426408	MQHCSTIWJUISPC-UHFFFAOYSA-N	404.488	3.659	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OCC)cc1	224605929	ASNCQLAVBCGRBK-UHFFFAOYSA-N	403.500	3.952	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C(C)C)CC1	257304866	SNLOJCUWIMMAFM-UHFFFAOYSA-N	405.542	3.858	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)c(C)c2)C1=O	409054914	OKJWZZAHIWMVRP-AQTBWJFISA-N	423.490	3.865	30	40	HHEB	
Cc1cc(Br)c(NC(=O)COC(=O)c2ccc(C#N)cc2F)cc1C	409215541	AUWAGLKBSBZIRZ-UHFFFAOYSA-N	405.223	3.872	30	40	HHEB	
CC(C)OC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)(F)F)cc1	4476386	NBAPWIVJUAPFSR-OAHLLOKOSA-N	411.376	3.828	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCC[C@H]2C(=O)Nc2cc(Cl)ccc2Cl)cc1	26602732	UTJKHOYUEMXYRY-SFHVURJKSA-N	417.296	3.907	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H]5O[C@]5(C(=O)[C@H]5CO5)[C@@]4(C)CC[C@H]32)C1	253616891	AQDMZQPKLWZHOB-LTVXBTTNSA-N	400.515	3.596	30	40	HHEB	
COC(=O)c1cccc(-n2c(C)cc(/C=N/Nc3ncccc3[N+](=O)[O-])c2C)c1C	409105015	HQTOUBFTJRWGIP-FSJBWODESA-N	407.430	3.938	30	40	HHEB	
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)OCC(=O)Nc1sccc1C#N	3373800	WMJGIIYRWSNYCG-UHFFFAOYSA-N	414.874	3.622	30	40	HHEB	
CCCCn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1[C@@H](CC)N(C)C	4494770	CSHCOXPBMBQTDY-QGZVFWFLSA-N	400.552	3.693	30	40	HHEB	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccccc1Cl	6685129	JPLRASZRWMECDQ-UFFVCSGVSA-N	416.890	3.733	30	40	HHEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O	12995485	WIXFLYVHMXWEQW-OAHLLOKOSA-N	423.416	3.962	30	40	HHEB	
COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)c(OC)c1	13597490	OXHQWKDAUFNWNW-CSNSTFBHSA-N	401.463	3.697	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(CC)C(C)(C)C=C3C)C(=O)NC1=S	208519829	YSOMZPUIJWBVHO-PDGQHHTCSA-N	409.555	3.830	30	40	HHEB	
CCOC[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1	218213953	DGHZLDFYBBEGLN-GBESFXJTSA-N	420.328	3.935	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	224761367	MTUXMCUENQZHGT-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409018105	XJGRUTKDKLNBTQ-BKQORJHRSA-N	423.494	3.954	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@@H]1c1ccc(OC)cc1	1080004	JWSWEBNFSXSIMS-GCJKJVERSA-N	411.454	3.554	30	40	HHEB	
CCOc1cc(C#N)c(-n2nnc3c(sc4nc(C)cc(C)c43)c2=O)cc1OCC	1080617	HNDHTUGWEZAZMR-UHFFFAOYSA-N	421.482	3.676	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	5013194	MQUWHMDIQWYUCW-IBGZPJMESA-N	410.426	3.982	30	40	HHEB	
O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1)C1CCCCC1	5270218	YQFZAIUPLRFKOM-SKOAFDGASA-N	412.964	3.522	30	40	HHEB	
Cc1c(/N=C/c2cc([N+](=O)[O-])c(N(C)C)cc2Cl)c(=O)n(-c2ccccc2)n1C	5394124	RSTKZKXPTSYDKR-WSDLNYQXSA-N	413.865	3.863	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1ccc(OC)cc1	5855407	OQCDJCSTYAECTM-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
CCCCOc1ccc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc1	5861869	QBBCLQFBBDEKGD-XQNSMLJCSA-N	410.499	3.564	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1C#N	7738069	KYJSLZLAZQHHMT-UHFFFAOYSA-N	415.478	3.829	30	40	HHEB	
CCOC(=O)COc1ccc2c(c1)O/C(=C/c1cn(C)c3ccc(OC)cc13)C2=O	8991627	TWRIXMHWILEXHZ-ZVBGSRNCSA-N	407.422	3.745	30	40	HHEB	
C/N=C1\S/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)C(=O)N1C	27531973	NNRXWNDYRRTXKW-XBHOCCDLSA-N	424.438	3.799	30	40	HHEB	
COc1cccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2ccco2)C3)c1OC	40287156	FSAPWDXQFNRKKY-VOJFVSQTSA-N	408.414	3.659	30	40	HHEB	
CCCN(C)C[C@@H]1CCN([C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	72308818	HOBKPAAZXPEGQH-IRXDYDNUSA-N	402.608	3.879	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC#Cc1ccc(Cl)cc1Cl	96013338	ZIKGSMVMTKVCTD-UHFFFAOYSA-N	403.265	3.698	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)c1	102858592	ZNJXTRFCMCOOPY-LFVOPCPISA-N	406.463	3.774	30	40	HHEB	
C/C(=N\Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1)c1ccc(O)cc1	408726864	NKIXWSXYARKBJI-JVWAILMASA-N	403.490	3.569	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=N\c1ccc(I)cc1	409240614	QSHOJYQYKMGTEV-MOSHPQCFSA-N	422.266	3.887	30	40	HHEB	
CSc1cc(Cl)c(C)cc1S(=O)(=O)/N=C(\O)NNc1ccc(F)cc1	1857849	YVVCBZAPCGJEAE-UHFFFAOYSA-N	403.888	3.729	30	40	HHEB	
Cc1ccc(/C=N/n2c(N)c(C(=O)NCC(C)C)c3nc4ccccc4nc32)cc1	2251136	FBXNDKJVFYVRFS-LGJNPRDNSA-N	400.486	3.743	30	40	HHEB	
Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)nnc2n1	3345766	LCBJHIHRDLUFSD-SNVBAGLBSA-N	412.544	3.530	30	40	HHEB	
N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(-c2ccccn2)nc1N1CCOCC1	4090013	QLNABUAQOLAWJO-UHFFFAOYSA-N	411.387	3.933	30	40	HHEB	
COc1ccc(/C=N/n2c(S)nnc2-c2cc(C)n[nH]2)cc1OCc1ccccc1	4926035	SNEPSTGQMSDAHG-WSDLNYQXSA-N	420.498	3.735	30	40	HHEB	
CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc3c(c1)OCO3)C1=C(CCCC1=O)N2	5860856	BBPCRZZFPMHVGJ-MRXNPFEDSA-N	411.483	3.564	30	40	HHEB	
C=CCN(C(=O)CCCN1C(=O)c2ccccc2C1=O)c1nc2c(s1)CCCC2	7405965	JRCSFNCABPAXOW-UHFFFAOYSA-N	409.511	3.617	30	40	HHEB	
N#Cc1ccsc1NC(=O)Cn1cnc2scc(-c3ccc(F)cc3)c2c1=O	7988949	GHFOUMBYHLQVCD-UHFFFAOYSA-N	410.455	3.836	30	40	HHEB	
O=C(CCCc1c[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12568798	QCMMNUDBYSMPFP-UHFFFAOYSA-N	424.526	3.600	30	40	HHEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1	13423892	KUOJRUSEVSFICE-RHNCAKJLSA-N	417.874	3.628	30	40	HHEB	
CCOc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C#N)n1CC	14152410	IGFCUYWJSMVCGS-UHFFFAOYSA-N	407.499	3.966	30	40	HHEB	
CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	20673923	VHXNQNQMKDGTLM-LJQANCHMSA-N	420.513	3.723	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(OCCO)cc1Br	22195841	DLNQMQOBNFGRHI-SFHVURJKSA-N	403.276	3.573	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634709	MAIGONRQEWZJMC-QTTXMIHLSA-N	421.371	3.641	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639262	FGSGOUMYOLILJP-MHXCMXBESA-N	421.371	3.641	30	40	HHEB	
Cc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1	44791838	CVDZVDYHZHWAOW-UHFFFAOYSA-N	419.506	3.895	30	40	HHEB	
N#CCN(C(=O)c1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)C1CC1	78714203	SVLNYKOEVCDHFA-UHFFFAOYSA-N	424.309	3.922	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)c1	102804545	YCZHKYZZPCNNAH-YDJIHCHBSA-N	404.422	3.926	30	40	HHEB	
O=C1C(=Cc2ccc(Sc3nnnn3-c3ccccc3)o2)C(=O)c2ccccc21	408989046	GRBYRKDFTOJYFX-UHFFFAOYSA-N	400.419	3.869	30	40	HHEB	
COCc1c(C#N)c(O)nc(/C=C/c2ccc(OC)c(Br)c2)c1[N+](=O)[O-]	409198687	CXNQJWULBDQSHM-HWKANZROSA-N	420.219	3.655	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1cccc(C(=O)O)c1	2255576	VLKOKUJLKHSSJT-QGZVFWFLSA-N	406.394	3.821	30	40	HHEB	
CC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O	4934420	PSZLSWIRGPJCIQ-RJHQNFHPSA-N	400.435	3.978	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)o2)c1	5409137	CQTSXTAMSVPGRL-HXUWFJFHSA-N	404.422	3.770	30	40	HHEB	
N#CC1(NC(=O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)CCCCC1	6087595	XOEUNKVLFIIDRR-UHFFFAOYSA-N	410.474	3.607	30	40	HHEB	
CCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc2c(c1)OCO2	6149714	FTBBMANDOXNZOR-HXUWFJFHSA-N	409.438	3.802	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1nc(C)cs1	6479696	VTCUXCWLBUWTBZ-UHFFFAOYSA-N	415.544	3.559	30	40	HHEB	
CCc1n[nH]c(=S)n1/N=C/c1cc(Br)c(O)c(Br)c1	6605184	BHDKYFGPFMJLLT-LHHJGKSTSA-N	406.103	3.616	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)n1	6822238	ZUJFDVVJKQGRJY-GOSISDBHSA-N	409.511	3.797	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3n2C)n(C[C@@H]2CCCO2)c1C	9465853	KFLOSAXPOSRBJJ-INIZCTEOSA-N	423.542	3.773	30	40	HHEB	
Cc1nc(Cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)o2)cs1	11104685	YDFWANFGAHXYAT-UHFFFAOYSA-N	417.541	3.578	30	40	HHEB	
N#Cc1ccc(N2CCC(C(=O)NCCc3ccc(Cl)cc3Cl)CC2)nc1	14283372	FMLNZECULAHWKI-UHFFFAOYSA-N	403.313	3.835	30	40	HHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C/c1cc3ccccc3o1)C2=O	20650234	MMGGDZRDAJGORA-HYARGMPZSA-N	423.465	3.849	30	40	HHEB	
CCCCOC(=O)c1ccc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)cc1	25281997	YGRMHVUOTKZIBC-UHFFFAOYSA-N	406.486	3.765	30	40	HHEB	
C#CCOC(=O)c1ccc2oc(-c3ccc(I)cc3)nc2c1	73634078	FGVWSEXNELKWQR-UHFFFAOYSA-N	403.175	3.889	30	40	HHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)C(CC)CC)S[C@H]2CS(=O)(=O)C[C@H]21	101317185	QCYYXWPYWMOOFZ-MVMOUZJFSA-N	422.616	3.849	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccncc1	102897101	RJANTCOUYFOWSZ-JBCNATCCSA-N	424.497	3.575	30	40	HHEB	
C=CCSc1ccccc1C(=O)NCc1nc(-c2ccc(OC)cc2OC)no1	219819000	SXXLRFCBBPWCNL-UHFFFAOYSA-N	411.483	3.962	30	40	HHEB	
COc1cc(OC)c(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br	409060277	PDFKBLSTHXGYLK-VXLYETTFSA-N	419.304	3.896	30	40	HHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1[N+](=O)[O-]	409302181	HVCPMVKSCUSVLP-UHFFFAOYSA-N	415.247	3.902	30	40	HHEB	
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccc(N2CCOCC2)cc1	409402083	CWHNXAYDFUXBET-UHFFFAOYSA-N	410.477	3.782	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@@H](C)C(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	3236583	AIQOROMRQZDHBU-SXZOAGKDSA-N	404.513	3.734	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1	5800490	VTIOWGYPAVSKSI-LJQANCHMSA-N	408.385	3.914	30	40	HHEB	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1ccc(N2CCOCC2)cc1	6896804	CWHNXAYDFUXBET-NLRVBDNBSA-N	410.477	3.782	30	40	HHEB	
O=c1[nH]c2ccc(/N=C/c3cc(Br)c(O)c(Br)c3)cc2[nH]1	8860769	FLCTWARKSZBLJH-UBKPWBPPSA-N	411.053	3.837	30	40	HHEB	
C=CCc1cc(CN2[C@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc(OC)c1O	19549379	DEDDHPQHZUKXLZ-GHTZIAJQSA-N	406.530	3.781	30	40	HHEB	
N#Cc1ccc(CSc2nnc(-c3ccc(F)cc3)n2CCN2CCOCC2)cc1	24601573	HHFRUUXWHQBGJQ-UHFFFAOYSA-N	423.517	3.580	30	40	HHEB	
O=C(c1ccc2c(=O)n3c(nc2c1)CCC3)N1CCCS/C1=N\c1ccccc1	24764886	BXMQWUCCYTZOND-FCQUAONHSA-N	404.495	3.610	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	26456561	KBJSLBQMFPRGPU-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
C=C(Cl)COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)NC)c(OC)c2)cc1	40156650	CEWMWOXNVXXMMJ-ONNFQVAWSA-N	415.873	3.847	30	40	HHEB	
CCOC(=O)C1=C(Nc2ccccc2)O/C(=C/c2cc(OC)cc3c2O[C@@H](C)C3)C1=O	58308683	IQLZTUSMFSHYIG-ITRAFESCSA-N	421.449	3.846	30	40	HHEB	
O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(Cn2ccnc2)cc1	90610449	KKBAECCKQLIHOQ-UHFFFAOYSA-N	413.399	3.762	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCc3ccccc3C2)n1	225924762	OPHPIISSWHOPIN-UHFFFAOYSA-N	422.602	3.748	30	40	HHEB	
COC(=O)c1ccc(C(=O)Nc2ccc(Oc3ccc(C#N)cc3OC)cc2)n1C	555684766	LQVUWDGGYQGARG-UHFFFAOYSA-N	405.410	3.737	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC	981201	DPQLIJBLLLEKMZ-GPLLRDDGSA-N	419.499	3.810	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccccc2)CC1	2394314	PORGIFNWOYDBJA-HXUWFJFHSA-N	406.511	3.905	30	40	HHEB	
CCNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1	2728857	MMCSBRUNNQTYDZ-DJUDNFEDSA-N	403.454	3.623	30	40	HHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1cccnc1	4865457	KBGZWLMVJSNVOT-KGENOOAVSA-N	411.443	3.627	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)c1	5799209	XTYPAODAJHKMBR-MOBKVPTQSA-N	422.525	3.802	30	40	HHEB	
C(\CCc1ccccc1)=N/n1c(-c2ccccc2)cs/c1=N\CCN1CCOCC1	6889734	XHCUEEBIQREXSV-RQWKZOPJSA-N	420.582	3.916	30	40	HHEB	
CCc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1	18090710	MTTWXBNKOZKVOX-HXUWFJFHSA-N	411.429	3.831	30	40	HHEB	
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCCN1CCOCC1	20394478	UKLIYYDIMLDEAZ-UHFFFAOYSA-N	404.470	3.536	30	40	HHEB	
CC1(C)Cc2cccc(OCC(=O)N[C@@](C)(C#N)COc3ccc(F)c(F)c3)c2O1	79071911	WAPNGGNEXSLXAY-QFIPXVFZSA-N	416.424	3.535	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCOC)cc1	102718001	QJSGXVQOTPSLAE-MRJHHRETSA-N	409.482	3.634	30	40	HHEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1	102745775	XSJOBAUKOUNIAK-LFVOPCPISA-N	422.872	3.697	30	40	HHEB	
CCc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(OCC(=O)O)c(OC)c3)S2)cc1	2355923	NNJIPHJXQKKQKV-WQRHYEAKSA-N	412.467	3.613	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(Cl)cc2c1=O	3370055	ZVCMIEXXRSMPGW-UHFFFAOYSA-N	415.902	3.975	30	40	HHEB	
COc1ccc(OC)c(/C=N/Nc2nc3ccccc3c(=O)n2-c2ccccc2)c1	6646181	REPWQQBSPZPZJF-BUVRLJJBSA-N	400.438	3.849	30	40	HHEB	
C=CCn1c(C)nnc1SCC(=O)Nc1cc(C(C)(C)C)nn1-c1ccccc1	6932945	CITCPPVWQXNFKK-UHFFFAOYSA-N	410.547	3.987	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1	8150714	BUHJKDYOVWMDBB-UHFFFAOYSA-N	409.442	3.531	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2cccc(Cl)c2)cc1	9595304	OXVDZJSMELHLSB-KBXCAEBGSA-N	424.884	3.824	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1	12374606	AEGRAAHWGWKYTM-CIAFOILYSA-N	415.402	3.991	30	40	HHEB	
CCOCCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N	16687981	OTEYVHUBFRBQOE-UHFFFAOYSA-N	413.421	3.867	30	40	HHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	17730256	RNALGIHSQVOLQF-OAQYLSRUSA-N	408.498	3.614	30	40	HHEB	
N#Cc1c(N2C(=O)C[C@H](Sc3ccccc3C(=O)O)C2=O)sc2c1CCCC2	19863019	IQZYBWBKTMTKHW-INIZCTEOSA-N	412.492	3.621	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635371	JISGCGHHNWWYQG-QTTXMIHLSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(-c2nc(NCc3ccc(Cn4cccn4)cc3)nc(O)c2C#N)cc1	40130059	FGFORNIWGZYDHU-UHFFFAOYSA-N	412.453	3.586	30	40	HHEB	
CCc1nnc(S)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	57618261	YTGKJIFAIGZOSQ-CAOOACKPSA-N	422.264	3.942	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)cc(Cl)c2O)c1C#N	59433722	LVWRWGFSDIMYSK-IFRROFPPSA-N	409.671	3.976	30	40	HHEB	
C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CC2)CC1	72345248	DHNACIMFJULFNJ-UHFFFAOYSA-N	403.526	3.612	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc(Br)c2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	102714781	UTCCPUHVEAZDKI-LVFSCSRESA-N	411.259	3.958	30	40	HHEB	
CN(c1ccc(CC(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1	225979203	FORIVTQZRAAANT-UHFFFAOYSA-N	419.506	3.759	30	40	HHEB	
C#CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1	409122231	ZGMNEDGAEFJYTR-FQEVSTJZSA-N	403.434	3.764	30	40	HHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(C)cc3)c3ccccc32)CC1	2252936	HIOPBDRVVCAHDI-LVWGJNHUSA-N	405.498	3.695	30	40	HHEB	
COc1cccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC	5203414	UQWXAIIGKYETIF-QVKFZJNVSA-N	402.454	3.711	30	40	HHEB	
C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nc2ccccc2c1=O	6158520	WYKHESZBHRZUMM-UHFFFAOYSA-N	411.439	3.650	30	40	HHEB	
COc1ccc2oc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCC4)c(C)c2c1	7979733	AMGGAOFXOGKYRS-UHFFFAOYSA-N	410.451	3.967	30	40	HHEB	
CC(C)CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	9240767	FAKYUZCNAHAFCN-MVWSYIQLSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(CN2CC(=O)C(c3nc(-c4ccc(OC)cc4)cs3)=C2N)cc1	9483617	OGSCOCSENLHVBP-UHFFFAOYSA-N	407.495	3.540	30	40	HHEB	
COc1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1	12631320	IQJSBMPNANFEES-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1	13424346	VVVJIQLEWUJYNW-JJXNMMKVSA-N	405.882	3.747	30	40	HHEB	
CN(C)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2NC(=O)c2ccccc2)cc1	16186417	AFSPJDJOYZEHNK-DAFNUICNSA-N	411.465	3.615	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(F)c2)cc1	16733203	AYTAUVVWLAWBSQ-OAQYLSRUSA-N	424.472	3.530	30	40	HHEB	
N#Cc1ccccc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1cc(Cl)cc(Cl)c1	26461784	YSJHHXDBQAEKFE-GOSISDBHSA-N	417.296	3.907	30	40	HHEB	
C[C@@H](c1nc(-c2ccccc2)no1)N1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	40123034	WOTDGVYBESDRGN-INIZCTEOSA-N	402.458	3.519	30	40	HHEB	
N#Cc1nc(C2CC2)oc1N1CCN(C(=O)CCCCC(=O)c2ccccc2)CC1	48250567	SMUMBPZDFXOGHA-UHFFFAOYSA-N	406.486	3.516	30	40	HHEB	
O=C(O)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccccc1Cl	102497641	APBUJZVQMBZJLR-GROYHEBESA-N	420.248	3.890	30	40	HHEB	
CCCOc1ccc(-c2nc(C#N)c(N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)o2)cc1	138156010	LUVMCJDJFSFWDG-FUHWJXTLSA-N	416.481	3.787	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@@H]45)[C@H]3C2=O)c(OC(C)C)c1	226212162	OUVHIBISADZTJG-DFKIWDBXSA-N	408.498	3.648	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCC#N	408766274	BERPGLMLLDHUAI-XSFVSMFZSA-N	415.449	3.601	30	40	HHEB	
N=C(N/N=C/c1cc(Cl)ccc1OCc1c(F)cccc1Cl)c1nonc1N	2204968	LGMDQJGTISBGSJ-HCGXMYGOSA-N	423.235	3.626	30	40	HHEB	
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2	4085119	QKDHNIHOHJXFFG-FZRSBBGESA-N	408.542	3.827	30	40	HHEB	
Cc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N4CCOCC4)o3)S2)cc1Cl	9323862	GSBSJCVMKBKTQH-LFIBNONCSA-N	403.891	3.970	30	40	HHEB	
CN(/N=C\c1ccccc1O)C(c1ccccc1O)N(C)/N=C/c1ccccc1O	17325106	GQDOMQSSTFYFTI-QTCLYGBFSA-N	404.470	3.734	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC#C)C2=O)cc1OCC	23382726	NEJSVABTNOULJX-PTNGSMBKSA-N	420.284	3.529	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(OCCCCC)c(OC)c1	28291251	GYCLXAGAPLKHOG-LJQANCHMSA-N	404.532	3.786	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC)C2=O)cc1I	409073720	XCXKVSOCKCYFRG-UKTHLTGXSA-N	415.252	3.912	30	40	HHEB	
C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2ccccc2)c1	409183406	CAEZCLKLMALQNH-JJIBRWJFSA-N	407.495	3.950	30	40	HHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nnc(C)s2)c1	801613	YDUIFTUMKNYGDZ-INIZCTEOSA-N	411.439	3.621	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1	2428658	AWDIDFRSAWZOCR-QFIPXVFZSA-N	418.493	3.855	30	40	HHEB	
Cn1cc(/N=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)c(C(=O)NCc2ccco2)n1	2798073	MGCVCPLXJUWOFU-FSJBWODESA-N	418.409	3.652	30	40	HHEB	
COC(=O)c1c(-c2ccccc2Cl)noc1/C(=C/N(C)C)C(=O)C(F)(F)F	3047632	HUUVORWUZRVKHN-NTMALXAHSA-N	402.756	3.816	30	40	HHEB	
C=CCOc1cc(Br)c(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC	4048036	LUVRDFIEGGIYHO-DJKKODMXSA-N	407.224	3.772	30	40	HHEB	
COc1cc(/C=N/Nc2ccc(Cl)nn2)ccc1OC(=O)c1ccccc1F	6580765	REHKODNPNGLVMT-SSDVNMTOSA-N	400.797	3.943	30	40	HHEB	
N#Cc1c(NC(=O)COC(=O)c2cc(=O)[nH]c3ccccc23)sc2c1CCCCC2	15879749	ULETUHHLIOYRRZ-UHFFFAOYSA-N	421.478	3.526	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@H]2c2ccc(Cl)cc2Cl)c2ccccc21	18201137	ZPZNUNFFIQLICK-ZDUSSCGKSA-N	412.232	3.535	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1Sc1c(C)c2ccccc2[nH]c1=O	32925382	SXCVHBBYWWMBSE-UHFFFAOYSA-N	409.559	3.794	30	40	HHEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	59249854	XBZBMYVCHSIQSC-SSDVNMTOSA-N	422.397	3.845	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1	96012773	HRIFSRQVBUIOMG-UNMCSNQZSA-N	406.521	3.524	30	40	HHEB	
O=C(Nc1nccs1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F	102055833	UGUGQYWMDDKQBD-UHFFFAOYSA-N	408.192	3.980	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(COc3ccc(F)cc3)n2)c1	223689883	QFQUIBVUZJHNBZ-UHFFFAOYSA-N	424.457	3.727	30	40	HHEB	
CCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1ccccc1	408710303	WPXMFMYCJLWVKV-UHFFFAOYSA-N	409.530	3.684	30	40	HHEB	
COC(=O)C(=NNc1ccc(C2=C(C)[C@H](C)[C@H](c3ccccc3)C2=O)cc1)C(=O)OC	1554503507	MJNRQKQKOWNLNZ-IFXJQAMLSA-N	420.465	3.577	30	40	HHEB	
CC(=O)C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	1092972	TXIYWLPFZMIPQM-AYIBLLACSA-N	418.452	3.698	30	40	HHEB	
COCCC[C@@]12C=C(OC)C(=O)C=C1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	5664166	MGRROSGQJHVTOU-ZGFCVWDJSA-N	418.486	3.830	30	40	HHEB	
N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2)CC1	6755110	PVVQVYMKHCNSSK-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
CC[C@H]1CS/C(=N\c2ccc(C)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12	7670588	RLYBCDBHAXFNMC-GBWQBGJGSA-N	406.511	3.897	30	40	HHEB	
N#CC1(NC(=O)COC(=O)c2ccccc2OCc2ccc(F)cc2)CCCCC1	7975575	QQZCSLJWYIVFDB-UHFFFAOYSA-N	410.445	3.904	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccnc2)cc1	18010282	YBPSSZMIXVLQMG-NRFANRHFSA-N	424.497	3.875	30	40	HHEB	
C=CCN(C(=O)Cn1cc(C(=O)OC)c2ccccc21)c1nc2c(s1)CCCC2	19295483	CYZSCZZLUFPEES-UHFFFAOYSA-N	409.511	3.982	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	20131192	JABKYZXXEULFGV-SFHVURJKSA-N	402.853	3.619	30	40	HHEB	
C=CCn1c(SCc2cccs2)nnc(Nc2ccc(OC)c(OC)c2)c1=O	28538682	BDTJMKZXVCKHIB-UHFFFAOYSA-N	416.528	3.939	30	40	HHEB	
COc1ccc(CC(=O)Nc2cccc(C#Cc3ccccn3)c2)c(OC)c1OC	31081845	XSUUFZNHJIQZDV-UHFFFAOYSA-N	402.450	3.688	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	32506064	HRPZLYZGHCQYJS-ZSBAHVMLSA-N	420.600	3.875	30	40	HHEB	
Cc1cccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1C	36092563	RUZQSROSDLECMQ-UHFFFAOYSA-N	408.571	3.876	30	40	HHEB	
COc1cc(C=O)ccc1OC[C@H](O)CON=C1c2ccccc2-c2ccccc21	95117266	KEUJTDRRNMSAEY-KRWDZBQOSA-N	403.434	3.697	30	40	HHEB	
CCS(=O)(=O)c1ccc(CC(=O)[C@H](C#N)c2nc3cc(F)ccc3s2)cc1	95951146	DZADGAWSBWVIAZ-HNNXBMFYSA-N	402.472	3.648	30	40	HHEB	
COc1ccc(/C=C2/SC(=O)N/C2=N\Nc2ncnc3ccccc23)cc1OC	96893648	XKIJTOLDSOUWAQ-LICLKQGHSA-N	407.455	3.870	30	40	HHEB	
COc1ccc(OC)c([C@@H]2C/C(=N/O)[C@@H](C)[C@H](c3cc(OC)ccc3OC)N2)c1	101390062	DGORHNKKUOXTDZ-CUMDOFDKSA-N	400.475	3.963	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)N2CCCC2)C1=O	107845653	UGKGFWGSEQECKC-XSFVSMFZSA-N	420.490	3.511	30	40	HHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cccc1OC	408527334	DGOGKPBSQSWUCM-RERGGYADSA-N	405.472	3.638	30	40	HHEB	
Cc1cc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)ccc1Br	409228740	DLJACSCMBSXODZ-LPYMAVHISA-N	417.303	3.746	30	40	HHEB	
C=CCOc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1	409354383	DNRCJDZYDQTPLY-UHFFFAOYSA-N	414.465	3.957	30	40	HHEB	
CCc1ccc(N2C(=O)[C@H](/C=N/c3ccc(F)c(Cl)c3)C(=O)NC2=S)cc1	4738577	AAVLTLKCJGGYCE-GGPGUOJZSA-N	403.866	3.808	30	40	HHEB	
COc1cc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)ccc1O	12391446	DHBBBXWBGMLJPZ-VOJFVSQTSA-N	410.455	3.825	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(O)c(OCC)c2)SC1=S	13479664	HMUDDJZRQALSGS-WQLSENKSSA-N	400.319	3.941	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20233231	ZLMKRMZHFQSDFM-OAQYLSRUSA-N	424.472	3.530	30	40	HHEB	
COc1cc(C#N)ccc1OC(=O)Cn1c(=O)n(C2=CCCCC2)c2ccccc21	40129778	IRQOXKVUXQFCGA-UHFFFAOYSA-N	403.438	3.704	30	40	HHEB	
CC[C@]1(C)NC(=O)N(/N=C/c2cn(Cc3ccccc3)nc2-c2cccs2)C1=O	40161333	DHKRULQFNAJGKG-XZEIMLRBSA-N	407.499	3.714	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nccs2)cc1OC	102864468	PYMCAVNGTJBYPH-GHNGSUTGSA-N	422.462	3.787	30	40	HHEB	
N#C[C@@H](c1ccc(Cl)cc1)c1c(Cl)ccc(-n2ncc(=O)[nH]c2=O)c1Cl	1853030	WDAVRQSUGQMBER-NSHDSACASA-N	407.644	3.536	30	40	HHEB	
CCn1c(-c2cc(OC)ccc2OC)cs/c1=N/N=C/c1ccc(O)c(OC)c1	3356719	XONFKQMVEQHGLI-OXYYMIMUSA-N	413.499	3.903	30	40	HHEB	
COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1Cl	8110868	UXOXXAJKYJBFTB-UWVJOHFNSA-N	413.655	3.937	30	40	HHEB	
O=C(/C=C/c1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1	12914920	PJAQMYFNWMIRQA-MDWZMJQESA-N	407.495	3.553	30	40	HHEB	
Cc1cc(N2CCN([C@@H]3N=CC(C)(C)S3)CC2)n2c(nc3ccccc32)c1C#N	19323813	XPQPMKGZWMWGQB-NRFANRHFSA-N	404.543	3.669	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635372	JISGCGHHNWWYQG-MHXCMXBESA-N	421.371	3.641	30	40	HHEB	
CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409018107	XJGRUTKDKLNBTQ-SKCQWOFPSA-N	423.494	3.954	30	40	HHEB	
COc1ccc2c(c1)O[C@](O)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC2=O	2269663	SLOGGCBRACTSEU-JTQLQIEISA-N	412.204	3.817	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C(F)(F)F)n3C)c2C#N)C1	3393054	VKTJUOSESSTLNM-MRVPVSSYSA-N	415.466	3.623	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1ccc(F)cc1	4718084	ZDXCZXCZJTWWRN-AUSJPIAWSA-N	413.470	3.681	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C1(c2ccc(F)cc2)CCCC1	5020901	VHLHDJKMOBPNLI-UHFFFAOYSA-N	411.389	3.599	30	40	HHEB	
COc1ccccc1/N=C1\S[C@H](C(=O)Nc2ccccc2Cl)CC(=O)N1C	13425277	UJSBFVKJKSKVTP-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccccc4OCCC)c(=O)n3n2)cc1	16736568	JLHHTAANPZJNOH-HKWRFOASSA-N	419.506	3.719	30	40	HHEB	
CCOC(=O)c1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)sc1/N=C/N(C)C	103442083	LDMGZIRFMCNZEL-HOCVSBDUSA-N	410.499	3.952	30	40	HHEB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccccc3OCC#N)C2=O)cc1C	408929207	ROSHRGOGDKNLPI-XDHOZWIPSA-N	421.478	3.881	30	40	HHEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(OC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O	409034954	IPNWWWWRNSQNAT-UHFFFAOYSA-N	412.442	3.742	30	40	HHEB	
Cc1c(/C=N/Nc2cc(Cl)ccc2[N+](=O)[O-])c(=O)n2c([nH]c3ccccc32)c1C#N	1505840517	KCZZIUYRDBYAOT-AUEPDCJTSA-N	420.816	3.969	30	40	HHEB	
C#CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531384967	PRHSBQSNNSMMKM-PCLIKHOPSA-N	424.416	3.866	30	40	HHEB	
CCOc1ccc([C@H]2O[C@]34CCCC[C@@H]3C(C#N)(C#N)[C@@]2(C#N)C(=N)O4)cc1OC	4995958	BKQCVAYICJIEKI-YHBROIRLSA-N	406.442	3.603	30	40	HHEB	
Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)cc1	7238835	CCCHFFAOXCVUMC-HSZRJFAPSA-N	420.538	3.841	30	40	HHEB	
COc1ccc(Br)cc1CN(C)C(=O)[C@@H](C)Oc1ccc(C#N)cc1	9053148	HPESBGZATPMUCX-CYBMUJFWSA-N	403.276	3.755	30	40	HHEB	
COc1ccc(CN(C)C(=O)CSc2nc3ccccc3n2CCC#N)cc1OC	12582070	ZXUHXECKEAQVAJ-UHFFFAOYSA-N	424.526	3.718	30	40	HHEB	
Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1C	20394467	NTGRRDGHAHXCOW-JHGXHUTESA-N	411.483	3.592	30	40	HHEB	
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O	20611312	VMZUVYWQYGCVKH-NHDPSOOVSA-N	413.470	3.876	30	40	HHEB	biogenic
C[C@H](/N=C(\S)NCCc1ccccc1)[C@@H](c1cccs1)N1CCN(C)CC1	22803233	SOIWUPYQCIVMPD-PXNSSMCTSA-N	402.633	3.543	30	40	HHEB	aggregator
CC(=O)O[C@@H]1CC(=O)[C@]2(C)[C@@H]3CC4=C(O[C@H](C)CC4=O)O[C@@]3(C)CC[C@@H]2C1(C)C	35270696	RGLPHKBIBOUYQQ-KDRYVAHNSA-N	404.503	3.718	30	40	HHEB	biogenic,in-vitro
CC(C)CNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N	36627836	ARZQJCTXVGCZKX-HNNXBMFYSA-N	402.520	3.702	30	40	HHEB	
C#CCOc1ccc(CN2[C@@H]3CC[C@@H]2CC(O)(c2ccc(OC)cc2)C3)cc1OC	100765496	SSORAFCGEFCJDX-NHCUHLMSSA-N	407.510	3.730	30	40	HHEB	
O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102861308	VDYSLVIVRNCNHD-DPGTYXLWSA-N	413.857	3.646	30	40	HHEB	
O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc(O)c1	408749616	REYFYBQUPRKEGY-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC	408882244	LYMBIIRJDQIBPM-JXAWBTAJSA-N	420.465	3.879	30	40	HHEB	
Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1O	1294022	DYTZQPHGYMUADQ-ZMOGYAJESA-N	401.422	3.577	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cccs2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	4537900	MOERVOZRBXWSQE-MPOVVXLQSA-N	404.538	3.904	30	40	HHEB	
Clc1ccc(Nc2nc(N/N=C/c3ccccc3)nc(N3CCOCC3)n2)cc1	5003885	BLZZEFZVSRBVOA-HYARGMPZSA-N	409.881	3.551	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	6785263	SNBXACOJHQFGEI-MRJHHRETSA-N	419.481	3.591	30	40	HHEB	
CSc1nc2n(n1)[C@@H](c1ccc(O)cc1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2	9449669	ZKCQLHKENOVCJO-XCLFUZPHSA-N	420.494	3.827	30	40	HHEB	
C[C@@H]1CN(CC(=O)[C@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1	12856221	HTNQLVXWLUWOLH-ZKBCYEKJSA-N	413.587	3.896	30	40	HHEB	
CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])N=C2C)cc1	16678503	RTJQPJCBDMCFIJ-VZCXRCSSSA-N	424.417	3.844	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccn1	20191839	MLQNLZGLUQDCGN-IBGZPJMESA-N	413.905	3.655	30	40	HHEB	
CCCCCCCCc1nnc(NC(=O)c2cn(CC(OCC)OCC)nn2)s1	103014167	VGZTYRVOKGEQCD-UHFFFAOYSA-N	424.571	3.684	30	40	HHEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2)cc1	408899113	ZCMINIJKJYFXQR-CIAFOILYSA-N	412.427	3.512	30	40	HHEB	
C#CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OC	409117860	PDQICIIWATYEEH-UHFFFAOYSA-N	423.250	3.933	30	40	HHEB	
Cc1nc2sccn2c1CN1CCC[C@@H]1c1cccc(Nc2ncc(C#N)s2)n1	585293580	JFXNITJOXIGMPU-MRXNPFEDSA-N	421.555	4.508	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12	2246209	SIKSCNPSCCVNBN-VULFUBBASA-N	400.486	3.887	30	40	HHEB	
Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)c(=O)n(-c2ccccc2)n1C	4004571	BMODBGRIOSAUCJ-HZHRSRAPSA-N	405.458	3.743	30	40	HHEB	
COc1cc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc(Cl)c1OC(C)C	13017153	PKLSPGCQGJZGAJ-ZDUSSCGKSA-N	422.890	3.934	30	40	HHEB	
CC1=C/C(=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1	17242386	XFPMSOCIFROCLU-DTVDJLOLSA-N	402.495	3.864	30	40	HHEB	
C[C@@H](OC[C@@H]1CCCCO1)/C(O)=N/S(=O)(=O)c1cc(Cl)sc1Cl	97990909	NPGIIQHMVIVKRI-BDAKNGLRSA-N	402.321	3.674	30	40	HHEB	
CCn1ncc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)CCC3)c1C	102631702	MNKZDRNDZZYPLR-NRFANRHFSA-N	405.502	3.521	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(OC)cc3[N+](=O)[O-])o2)C(O)=NC1=S	1201046	NNRJKHBBBUXJCX-NTEUORMPSA-N	413.411	3.516	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)ccc2OC)c1	4987483	KFLKJPQLBMDJKL-BEFAXECRSA-N	407.466	3.717	30	40	HHEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4ccc(F)cc4)C2)C3)c1	8295037	QYEUNWPCFMKOEF-FXAWDEMLSA-N	413.452	3.786	30	40	HHEB	biogenic,in-vitro
COc1ccc(-c2csc(N/C(O)=N/S(=O)(=O)c3ccc(C)cc3)n2)cc1	8994061	BYJZAGSAHGRZLG-UHFFFAOYSA-N	403.485	3.842	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccn2)s1	13692400	ZEZKPASYMVPCSQ-AWEZNQCLSA-N	412.496	3.901	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)/C=C/c1ccc(Br)o1	14071394	STHRNWVYFBOQPW-GQCTYLIASA-N	409.623	3.762	30	40	HHEB	
Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CCOCC3)S2)cc1	16291591	DYWZMKQJGXRRES-UYRXBGFRSA-N	424.482	3.631	30	40	HHEB	
COc1ccc(OC)c([C@@H]2CCCN2CC(=O)N(CCC#N)c2ccccc2F)c1	48353561	RMPRBLCKVDYRSJ-FQEVSTJZSA-N	411.477	3.927	30	40	HHEB	
O/N=C1C(=C/c2ccc3c(c2)OCO3)\CCC[C@@H]\1[C@H](NO)c1ccc2c(c1)OCO2	104283679	QKIJRORHADNFJM-HFVVQELXSA-N	410.426	3.878	30	40	HHEB	
Cc1cc(Cl)ccc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)o2)S1	408854241	ARMZTAFSVCGIEB-WJDWOHSUSA-N	403.891	3.970	30	40	HHEB	
CN(CCC#N)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1	2616942	NLCCTTDEYHVPEP-UHFFFAOYSA-N	424.551	3.789	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1	4944105	MGAVEFBWTRLDRK-RCDICMHDSA-N	403.482	3.943	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)n1	6822239	ZUJFDVVJKQGRJY-SFHVURJKSA-N	409.511	3.797	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CN3CCN(Cc4ccccc4)CC3)c2C#N)C1	21822231	KTAHIGYBMGLLFY-QGZVFWFLSA-N	408.571	3.501	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(c3ccccc3F)CC2)sc2c1CCCCC2	34867471	SZAFAILHHXYPTP-UHFFFAOYSA-N	412.534	3.788	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1SCC(=O)c1ccc2c(c1)OCCO2)OCCO3	35314357	QYMJRKYRBQXGOZ-UHFFFAOYSA-N	420.446	3.624	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)N[C@@H](c2cccs2)C2CCCC2)cc1	40134275	YANIRTNHDIFDTB-HXUWFJFHSA-N	402.541	3.582	30	40	HHEB	
COc1ccc(-c2n[nH]c(=S)n2/N=C\c2cc(Br)ccc2O)cc1	55389459	JVKLYNSQJNELIP-NVMNQCDNSA-N	405.277	3.967	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)c(OC)c1	100331853	DMCNGYMAAZCMEA-MRJHHRETSA-N	416.433	3.725	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12	100743038	PFQRJCHPMNQUKS-JDFKIAMFSA-N	400.607	3.964	30	40	HHEB	
C#CCOC(=O)c1ccc2[nH]c(-c3ccc(I)cc3)nc2c1	226235643	CZFIZNIBLBMXOK-UHFFFAOYSA-N	402.191	3.625	30	40	HHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1	409283369	QTBYNXDJKARUHJ-UHFFFAOYSA-N	401.264	3.543	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O	664957	NMFROTAIPGEGOH-DEDYPNTBSA-N	414.465	3.667	30	40	HHEB	
Cc1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1	4848896	GNQXSGMBDVUTOI-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1	5996356	XGLKSAJRMYOGSJ-CQSZACIVSA-N	412.437	3.942	30	40	HHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc(O)c1O	8042797	MGSVBBRPOZCSEB-FBCYGCLPSA-N	411.270	3.843	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1	10524133	NUAAZKHDQAPVCZ-DHZHZOJOSA-N	408.479	3.868	30	40	HHEB	
N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cc(-c3ccccc3F)on2)CC1	40087406	VORLDASCFHZHEH-HXUWFJFHSA-N	408.408	3.642	30	40	HHEB	
N#CCSc1ccccc1C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)CC1	40122771	XWQSQXXVBFHMBU-UHFFFAOYSA-N	412.490	3.868	30	40	HHEB	
CCOCCC/N=C(/NCc1ccc(OC)cc1)NCc1ccccc1N1CCCC1	65502564	RTKDGNMBISXCJB-UHFFFAOYSA-N	424.589	3.957	30	40	HHEB	
N#CC1(C#N)[C@@H](c2ccc(Br)cc2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	102788481	VEYNZJYRKHQYSN-VVWQDTPRSA-N	411.259	3.958	30	40	HHEB	
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(SC)cc2)cc1	224995163	AVBNLOWQZJLBQM-UHFFFAOYSA-N	421.540	3.732	30	40	HHEB	
CCOc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)ccc1OCC(=O)O	408984344	HAGIPQUBAANWIR-UHFFFAOYSA-N	403.438	4.040	30	40	HHEB	
CC[C@H](C)[C@H](NC(=O)N1CCCC1)C(=O)Nc1nc(-c2cccc(C#N)c2)cs1	501095510	SZYXRIVYXMEHQI-KSSFIOAISA-N	411.531	3.840	30	40	HHEB	
N#Cc1c(Br)cccc1S(=O)(=O)N1CCC[C@H]1Cc1cccc(F)c1	557802799	FQIILTODZVFQQV-HNNXBMFYSA-N	423.307	3.856	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cc(OC)ccc1OC	815898	AZSRKVIHKAFTKV-DLQQFWPKSA-N	422.481	3.935	30	40	HHEB	
CCCCCCOC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2265468	LESCIQXAQACJGP-GOSISDBHSA-N	409.534	3.502	30	40	HHEB	
C=C(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)C(=C)C)c(C(=O)O)c2)cc1C(=O)O	3146360	AGAIXRGHZDYDMU-UHFFFAOYSA-N	422.437	3.703	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(C)cc1	4814806	VLOYZHJXWGBYJI-UHFFFAOYSA-N	414.560	3.974	30	40	HHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O	6380502	SNLOOUUXIIPIOX-MFKUBSTISA-N	415.449	3.972	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	6813210	MPWWRFJGFYZIQP-MRJHHRETSA-N	404.466	3.725	30	40	HHEB	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)c1	9311181	VOYVRBLQRGXMLV-CHHVJCJISA-N	414.399	3.717	30	40	HHEB	
CCc1cc(SCC(=O)NC(=O)NCCC(C)C)n2c(nc3ccccc32)c1C#N	12694893	BIXJLLBKHNNUQI-UHFFFAOYSA-N	423.542	3.886	30	40	HHEB	
C=CCN(CC=C)C(=O)COC(=O)C1=NN(c2ccccc2)[C@H](c2ccccc2)C1	12739665	DEXFMTJEKYNXBY-QFIPXVFZSA-N	403.482	3.738	30	40	HHEB	
COc1cccc([C@@H]2C3=C(C[C@@H](c4cccs4)CC3=O)Nc3ncnn32)c1OC	18197643	RCLXBMLTNAGKJS-CWTRNNRKSA-N	408.483	3.773	30	40	HHEB	
CCOC(=O)C/C(C)=N/Nc1oc(/C=C/c2ccccc2)nc1P(=O)(OC)OC	27061821	BUSXDABCCIBHBT-BYZGDSIHSA-N	421.390	3.697	30	40	HHEB	
N#CCCN(CCC#N)c1ccc(/C=N\NC2=NC(=O)[C@@H](c3ccccc3)S2)cc1	31818048	LRBZWDYZQVUIKM-WYRWUVFZSA-N	416.510	3.615	30	40	HHEB	
CC/N=C1\S/C(=C\c2ccc(OC)c(I)c2)C(=O)N1CC	59104809	AKCITYOLJPGCTB-VYFZMYBASA-N	416.284	3.612	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(Cl)c(Cl)c1	102799250	XCRTXFRCCUWNRT-UYTDBDHRSA-N	410.253	3.963	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCc1ccc(C(=O)c2ccccc2)s1	206682623	YYURLUUBIBYSOL-UHFFFAOYSA-N	423.881	3.759	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	408719402	MCBRIMBVNSFRMG-NHAABCMZSA-N	411.801	3.649	30	40	HHEB	
Cc1sc(NC(=O)Cn2nnc(-c3ccc(OCC(C)C)cc3)n2)c(C#N)c1C	878254	KPZHHYUWLIPDCX-UHFFFAOYSA-N	410.503	3.564	30	40	HHEB	
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1	3216680	WIGZPKQDGMTVNO-SFHVURJKSA-N	422.510	3.618	30	40	HHEB	
C=CCn1c(SCC(=O)NC2CC2)nc2scc(-c3cccs3)c2c1=O	3450493	JRUIXXGLYYLZIQ-UHFFFAOYSA-N	403.554	3.743	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2ccccc2[N+](=O)[O-])nc2ccccc2c1=O	8282448	SELRSLQCVLBBJX-CYBMUJFWSA-N	410.455	3.610	30	40	HHEB	
C[C@@H](O)CN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S/C1=N\c1ccccc1	13150416	DGUCWWLRYYQDKY-KHFAPZOQSA-N	417.918	3.681	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	19015498	HEVVKIMCAHVULF-QHCPKHFHSA-N	403.526	3.564	30	40	HHEB	
CCOc1cc(C#N)ccc1OCC(=O)OCc1cc(Cl)c2c(c1)OCCO2	21759039	BEXIYOCJAPLKAW-UHFFFAOYSA-N	403.818	3.504	30	40	HHEB	
C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1	101231729	ZAXULOQSDLDUAR-LFVOPCPISA-N	413.857	3.965	30	40	HHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	102550551	FXWHBDDKBBMUHR-WOOAAIBNSA-N	414.527	3.519	30	40	HHEB	
C=CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C1=O	169690785	SELYMCAUSVIPHV-FIJHDYLDSA-N	415.287	3.545	30	40	HHEB	
CCOc1c(OC)cc(C#N)cc1C(=O)Nc1cccc(I)c1	408580162	ASVXQRMBFLUWEU-UHFFFAOYSA-N	422.222	3.822	30	40	HHEB	
CCn1c(N/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)nc2ccccc21	408692088	DCRUEBZMJNGNJU-GIJQJNRQSA-N	404.224	3.879	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	408728860	VROXTIYHLTWDDO-NHAABCMZSA-N	411.801	3.649	30	40	HHEB	
C=CCn1c(SCC(=O)NCCCC)nc2scc(-c3ccco3)c2c1=O	2627422	KAZQCXLQRVTLEL-UHFFFAOYSA-N	403.529	3.912	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc21	9171348	GPRBBAKXGXXLJT-UHFFFAOYSA-N	418.490	3.873	30	40	HHEB	
CCOc1cccc(/C=N/c2sc3c(c2C#N)C2CCN3CC2)c1OCC(=O)O	9234915	LYYVHQIMOFGQBX-FOKLQQMPSA-N	411.483	3.930	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc3C2)nc2sccc2c1=O	12770599	AAYCCYYTGAPXQR-CQSZACIVSA-N	411.552	3.710	30	40	HHEB	
C=CCN1C[C@H](c2nc3ccccc3n2C[C@H](O)COc2ccc(C)cc2C)CC1=O	16903090	BOKOJBZYOPNUKA-UXHICEINSA-N	419.525	3.595	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1	20394356	GVGUKNIQMIQROF-JOCHJYFZSA-N	422.525	3.959	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C	32507984	IVNZMIGTSDNTOQ-CQOSDQHZSA-N	408.589	3.848	30	40	HHEB	
CCOc1ccc(CC(=O)C2=C(N3CCOCC3)CC(C)(C)CC2=O)cc1OCC	100162355	AIGZCAKCCCZISE-UHFFFAOYSA-N	415.530	3.571	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2Cc3ccccc3C2)cc(N2CCC[C@H](C)C2)n1	260720573	SKVVZQPUNUDHOM-INIZCTEOSA-N	408.575	3.706	30	40	HHEB	
CC[C@@H]1CN(C(=O)Nc2cccc(C#N)c2)[C@H](CO)[C@@H]1CN(C)CCc1ccccc1	1772594670	IYOWCDLEIHJTJX-GMKZXUHWSA-N	420.557	3.584	30	40	HHEB	
C[C@H]1CN(C(=O)c2nn(C)c(=O)c3ccccc23)/C(=N/c2ccc(Cl)cc2)S1	2653926	SOMLGWMRAQGYHF-VOCVXIPCSA-N	412.902	3.852	30	40	HHEB	
CCN(CC)CCCNc1oc(/C=C/c2cc(OC)c(OC)c(OC)c2)nc1C#N	7263576	TXOVNSHGEIEXRT-MDZDMXLPSA-N	414.506	3.886	30	40	HHEB	
C=CCN1C(=O)COc2ccc(NC(=O)c3cc(=O)c4cc(CC)ccc4o3)cc21	32593404	CZPTZUGVYFHNSQ-UHFFFAOYSA-N	404.422	3.519	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635036	PFKYVHYBKCYXGX-IVHAYALXSA-N	421.371	3.785	30	40	HHEB	
C[C@@H](Sc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	89420152	NZJOGVLSZGPPFH-QGZVFWFLSA-N	424.526	3.682	30	40	HHEB	
O=C(O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N\c2ccc(Cl)cc2)S1	100088848	ZKZZWSBHLNIRGN-YGCDDZCOSA-N	418.858	3.675	30	40	HHEB	
CCCCNC(CCCN1C(=O)c2ccccc2C1=O)=C1C(=O)CC(C)(C)CC1=O	100154952	PBLOHTGJFBOBBV-UHFFFAOYSA-N	410.514	3.665	30	40	HHEB	
O=S1OC[C@@H]2[C@@H](CO1)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	169350857	RDYMFSUJUZBWLH-DDHWAKIPSA-N	406.929	3.690	30	40	HHEB	in-vitro
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)cc1	218504309	ACTBXNZGPKMCRO-UHFFFAOYSA-N	414.527	3.987	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	408757556	ZWMKUVFQSLIGAV-XYNCURNNSA-N	417.421	3.550	30	40	HHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCc1ccc(C)cc1	409408697	ZBZUFAJGEJVHAQ-DHNNRRLOSA-N	416.477	3.724	30	40	HHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccccc1	4957322	UXEFXOSZOLNZBV-VTHCQSLJSA-N	409.511	3.826	30	40	HHEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Cl)c1	9075729	YYUGHGXKLUHQPM-SBUZPKSBSA-N	421.309	3.944	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19446437	MJQLFJHFDSGXGB-QHCPKHFHSA-N	405.542	3.810	30	40	HHEB	
C[C@@H](/N=C(\O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccccc1	25065788	LPXORMXTXSPFJD-QGZVFWFLSA-N	419.485	3.983	30	40	HHEB	
N#CC1(C#N)[C@@H](c2cccc(Br)c2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	102714785	UTCCPUHVEAZDKI-VVWQDTPRSA-N	411.259	3.958	30	40	HHEB	
C/N=c1/scc(-c2ccco2)n1/N=C/c1cc(Br)c(O)c(OC)c1	103457829	KGPDCSMYKDDCIM-GJWJSPBTSA-N	408.277	3.699	30	40	HHEB	
COc1ccccc1-c1cc(C(F)(F)F)nc(N/N=C/c2c(C)nn(C)c2F)n1	252499011	RTPVNIQZFSSWPS-NUGSKGIGSA-N	408.359	3.798	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCC	408786455	QDFYGLFKPXJVAM-CPNJWEJPSA-N	420.465	3.797	30	40	HHEB	
CN(C)c1ccc([C@H](CN/C=C2/C(=O)Oc3ccccc3C2=O)N2CCCCC2)cc1	1547200905	NVTOTJUCIUFUIX-CIPTZOQDSA-N	419.525	3.555	30	40	HHEB	
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(c2ncc(C#N)cc2Cl)CC1	1888959373	PDPCTCSORUJTES-UHFFFAOYSA-N	411.868	3.681	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)o1	1467563	MRSBCQYVWDTQSW-NRFANRHFSA-N	417.465	3.828	30	40	HHEB	
CC(=O)Nc1sc(C)c(C)c1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1	2628835	WSBKCPBCJWMMAZ-UHFFFAOYSA-N	417.462	3.566	30	40	HHEB	
C/C(=N\NC(N)=S)[C@H](CN(CC(C)C)CC(C)C)C(=O)Nc1ccc(C)cc1C	6486861	KKRQNXAZTCJKAZ-YSRPOPIVSA-N	419.639	3.681	30	40	HHEB	
COc1cc(/C=C2\Oc3cc(OC(=O)C4CC4)cc(C)c3C2=O)cc(OC)c1OC	6756414	OQAUOLGRPWFFHP-IUXPMGMMSA-N	410.422	3.952	30	40	HHEB	
N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccccc4F)ccc(=O)n2C3)cc1	8300293	NXNUFMDQFFMSFV-PKOBYXMFSA-N	413.452	3.786	30	40	HHEB	biogenic,in-vitro
N#Cc1ccc(CN2CCN(C(=O)Cc3csc(-c4cccs4)n3)CC2)cc1	12849352	RARGKLDXMXCIBL-UHFFFAOYSA-N	408.552	3.630	30	40	HHEB	
C/C(=N/N(C)C)[C@H](CN(C)C)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104296315	UCGJQBNQOAVGBX-SLSYROFWSA-N	407.514	3.746	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](CC)N(c2ccccc2F)S(C)(=O)=O)c1	220598160	KMMFPHOUVRODNQ-SFHVURJKSA-N	406.479	3.574	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OC	408929263	IUBJBWWHAZWXFO-AXMBFVIUSA-N	423.332	3.782	30	40	HHEB	
CC(=O)O[C@@H]1CC(=O)[C@]2(C)[C@@H]3CC4=C(O[C@H](C)CC4=O)O[C@]3(C)CC[C@@H]2C1(C)C	35270692	RGLPHKBIBOUYQQ-SNTRUWHVSA-N	404.503	3.718	30	40	HHEB	biogenic,in-vitro
N#Cc1cccnc1N1CCN(CC(=O)Nc2ccc(Oc3ccccc3)cc2)CC1	39265406	GPYMDJCLKJBSBZ-UHFFFAOYSA-N	413.481	3.506	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1ccc(F)cc1	102803583	OODXWJYUOHHCHO-YDJIHCHBSA-N	413.445	3.601	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102889292	KOADRYWWFMIPIZ-WOOAAIBNSA-N	419.368	3.755	30	40	HHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OC	106764701	ZXLYBEBUNPQABQ-HKWRFOASSA-N	409.463	3.823	30	40	HHEB	
CCOc1cccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c1O	409146270	SGSIGNCXXWOMKW-GDNBJRDFSA-N	402.859	3.845	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)ccc1O	796017	QHVWLNLVYIXXIS-NRFANRHFSA-N	419.433	3.815	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCOC)cc1	2704543	OYACQLJQGRMGBT-HXUWFJFHSA-N	409.413	3.689	30	40	HHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@@H](C)C2	3399554	WEKBASSWXCNUHI-OAHLLOKOSA-N	412.511	3.985	30	40	HHEB	
Cc1ccc(-c2nc(SCC(=O)Nc3cc(C)cc(C)c3)[nH]c(=O)c2C#N)cc1	5238305	FRZDNRJQTAYXRJ-UHFFFAOYSA-N	404.495	3.965	30	40	HHEB	
COc1ccccc1/C=C(/C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1ccccc1	7983417	FBJZXMPUYXKLDA-FTAOIEMSSA-N	406.482	3.833	30	40	HHEB	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1	8300680	YTTNNSPLYYRXOI-NNWRFLSQSA-N	421.589	3.597	30	40	HHEB	biogenic,in-vitro
CCN1C/C(=C/c2ccc(C(=O)OC)cc2)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)C1	12604731	ZNWLMBIPJPYQMY-VOKWCDJLSA-N	419.477	3.631	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OC)c2)nnc1-c1cccc(C)c1	24837805	SDKCBXWOUWPXLY-UHFFFAOYSA-N	422.510	3.957	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634307	UHKLJCLGHGZXQW-IEFMBFDVSA-N	421.371	3.785	30	40	HHEB	
COc1ccc(S(=O)(=O)/N=C(\O)C2(c3ccc(F)cc3)CCC2)c([N+](=O)[O-])c1	48566832	LGZNAIDZRNZBLS-UHFFFAOYSA-N	408.407	3.510	30	40	HHEB	
Cc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc(C#N)cc4)CC3)n2)cc1	49403274	GPDRJUPTILFZHP-UHFFFAOYSA-N	401.470	3.735	30	40	HHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1	101314067	POKNIYHNVXXDKH-MRJHHRETSA-N	416.433	3.861	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	102692055	JGRVUHXABSTZSO-GHNGSUTGSA-N	405.366	3.518	30	40	HHEB	
CC(=O)N1C(=O)[C@](C)(C2=CC(=O)c3ccccc3C2=O)c2ccc(Br)cc21	1719417	XWNSLKIZHVOAIW-NRFANRHFSA-N	424.250	3.606	30	40	HHEB	
C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1	2479174	ZXJOTZDOXYHJNL-UHFFFAOYSA-N	419.304	3.791	30	40	HHEB	
O=C(O)COc1ccccc1/C=N/n1c(S)nnc1Cc1cccc2ccccc12	2632431	SMVNLBPWJNKXHL-YDZHTSKRSA-N	418.478	3.656	30	40	HHEB	
COc1cc(CN(C)CC(=O)Nc2sc3c(c2C#N)CCC3)ccc1OC(F)F	2649798	LFBIPTOKQJJTQW-UHFFFAOYSA-N	421.469	3.789	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccccc3OC)c2c1	8023694	WCOGBNLQZROZFX-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
C=CCn1c(C)cc(C(=O)CSc2nnc([C@@H]3COc4ccccc4O3)n2C)c1C	8861732	QHUOJZWFQMIESE-FQEVSTJZSA-N	424.526	3.907	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2)cc1OC	8914746	RYIYVUASHWRCGG-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(F)cc2)cc1OC	8970163	HDWHUKHLXXLNLN-QRQCRPRQSA-N	420.444	3.850	30	40	HHEB	
CC(=O)OCC[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	9914736	WGYDORQHYKEMHZ-QNDYCBLQSA-N	420.494	3.710	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@H](C)S/C2=N\S(=O)(=O)c2ccc(C)cc2)cc1	11859732	IRFVOVXYICBEAQ-SXZOAGKDSA-N	404.513	3.607	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@H](C)c1cccc(Cl)c1	12788021	OIGDFOIBCUOZNC-IQMFZBJNSA-N	423.900	3.682	30	40	HHEB	
Cn1c(Oc2ccccc2/N=C\c2ccc(Cl)cc2Cl)cc(=O)n(C)c1=O	17299537	QIDUZCOEGLMOEE-JJFYIABZSA-N	404.253	3.934	30	40	HHEB	
Cc1ccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4)CC3)nc2c1	35288659	PPYDGAUDWKRBFG-UHFFFAOYSA-N	402.523	3.856	30	40	HHEB	
COc1ccc(/N=C2\NC(=O)/C(=C\c3cn(CC(=O)O)c4ccccc34)S2)cc1	59220292	QUVBFVXZWXPZBD-VCHYOVAHSA-N	407.451	3.626	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1	102930500	ZOHCMDDPDWAAIO-JBCNATCCSA-N	419.456	3.843	30	40	HHEB	
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1	223982832	DTZBMDXLCSHALT-UHFFFAOYSA-N	421.478	3.814	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=N/C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@H]2C=C1	408742103	UVUHAHKPURLCSM-WSDRPVRDSA-N	409.445	3.861	30	40	HHEB	
Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)c1nn(C)c(=O)c2ccccc12	3524350	ZXGSCJFAKUUTQZ-XDOYNYLZSA-N	412.902	3.772	30	40	HHEB	
Cc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1	4848904	AWKPKJLBIMXTBS-UHFFFAOYSA-N	418.522	3.982	30	40	HHEB	
CCCC(=O)/N=C(\NCCc1c[nH]c2cc(OC)ccc12)Nc1nc(C)cc(C)n1	5274252	RIHBRTHALPMJHA-UHFFFAOYSA-N	408.506	3.510	30	40	HHEB	
C/C(=N/N=C1/NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1ccc(F)cc1	8445761	FQQQFTXLJFHBOH-CACIFTLBSA-N	418.881	3.820	30	40	HHEB	
Cc1nc2[nH]c(=O)c3c(n2n1)NC1=C(C(=O)C[C@@H](c2ccccc2)C1)[C@H]3c1ccccc1	13576357	QYVJWBHZUYOTJE-FXAWDEMLSA-N	423.476	3.684	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C)o1	19973792	JDCOWNSORFQPQJ-GOSISDBHSA-N	402.516	3.960	30	40	HHEB	
C=CCN(CC(=O)N(c1ccccc1)C(C)C)S(=O)(=O)c1cccc(Cl)c1	32957895	GXMMZNYEFFMMRI-UHFFFAOYSA-N	406.935	3.958	30	40	HHEB	
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NCc1cc(F)ccc1C#N	95965809	JCFQDNZTQYSQIA-UHFFFAOYSA-N	417.506	3.883	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	169332404	CTGCQGJXOKAURK-XMZNXZFISA-N	417.421	3.550	30	40	HHEB	
CCOc1ccc2ccccc2c1C(=O)NCC1CCN(c2nccnc2C#N)CC1	206603644	YFEXXDKSOOTAHB-UHFFFAOYSA-N	415.497	3.547	30	40	HHEB	
C=CCNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2Cc3ccccc3C2)n1	225924787	ARJDVPSEODZKJT-UHFFFAOYSA-N	408.575	3.706	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(OC(C)C)c1	226212150	OUVHIBISADZTJG-KFXNYVIZSA-N	408.498	3.648	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1	408886793	MCPOSUCKOZQLGY-HYARGMPZSA-N	422.422	3.571	30	40	HHEB	
C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(OC)c1)C2	585106637	DECZCAXDPGYBNL-DEOSSOPVSA-N	400.482	3.628	30	40	HHEB	
COc1cc(/C=N/Nc2nnc(C)n2N)ccc1OCc1ccc(Cl)cc1Cl	8387330	WZPVTQGGWHKPFK-LSFURLLWSA-N	421.288	3.641	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(F)cc1	20134142	HISSELCRWVMJMN-FQEVSTJZSA-N	408.429	3.712	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635032	GPTJYVQKZFZVGR-ZPIPZWBKSA-N	421.371	3.641	30	40	HHEB	
CC1(C)Cc2c(C#N)c(OCc3ccccc3Cl)nc(N3CCOCC3)c2CO1	71279916	DBPLFJBPXJVWKW-UHFFFAOYSA-N	413.905	3.874	30	40	HHEB	
Cc1cccc(C)c1NC(=O)/C(=N\NC(N)=S)[C@@H](C)C(=O)c1ccc(Cl)cc1	103842648	IYDVSJHFCIYTOY-BDXTUDPHSA-N	416.934	3.604	30	40	HHEB	
CCOC[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	252516462	SQKZYCTXWNTZSU-XUVXKRRUSA-N	419.886	3.555	30	40	HHEB	
C=CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	408801437	ARRQGJUYUXRVAZ-LDADJPATSA-N	406.438	3.543	30	40	HHEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1	4119062	VTZBIEXSYUWCMB-PXLXIMEGSA-N	418.461	3.960	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1	5789335	XFIGXQLATSLTPE-ZFAMVZCKSA-N	402.472	3.673	30	40	HHEB	
C[C@H](Nc1cccc(-c2nnc3n2CCCCC3)c1)C(=O)Nc1cccc(C#N)c1	7243599	RUGDVVHVGGFDLQ-INIZCTEOSA-N	400.486	3.982	30	40	HHEB	
COc1ccc(NC(=O)c2ccc(NC(=O)CNc3cccc(C#N)c3)cc2)cc1	8706790	SOANOGNGEJMJHN-UHFFFAOYSA-N	400.438	3.870	30	40	HHEB	
Cc1ncccc1C(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1	12222773	XNAVWOPMEUWALC-UHFFFAOYSA-N	402.498	3.618	30	40	HHEB	
CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)c2ccccc2)cc1	13107173	YJJUMWSBYKXSLL-RUZDIDTESA-N	415.445	3.972	30	40	HHEB	
N#Cc1ccc(C(=O)Oc2ccc(O)c(C(=O)OCc3ccc([N+](=O)[O-])cc3)c2)cc1	19075526	KALARPYVHIUCIC-UHFFFAOYSA-N	418.361	3.748	30	40	HHEB	
N#CCc1ccc(NC(=O)CN2c3ccccc3-c3ccccc3S2(=O)=O)cc1	20063032	XPNBRJFXZPWHLU-UHFFFAOYSA-N	403.463	3.567	30	40	HHEB	
Cc1cc(O)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2)cc1C	20310046	IAJKNQLNVGTJER-OAQYLSRUSA-N	408.498	3.539	30	40	HHEB	
CCc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	20673920	QNEPWXZNWYAERH-IBGZPJMESA-N	404.514	3.887	30	40	HHEB	
C=CCn1c(COc2ccc(Cl)cc2)nnc1S[C@@H](C)CN1CCOCC1	95984523	MSLKGDOZSCEEAD-HNNXBMFYSA-N	408.955	3.509	30	40	HHEB	
CCC/C(Cl)=N/O[C@](NC(=O)Nc1cccc(F)c1)(C(=O)OC)C(F)(F)F	100228918	ZZQPWGNQUKBVJW-YQQIGLNXSA-N	413.755	3.748	30	40	HHEB	
O=C(NC1=C(NCc2ccco2)C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	102231875	KGOBERGWYBKRFR-UHFFFAOYSA-N	406.825	3.743	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2)cc1OC	102713504	MIQXQNVUURNMIP-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
CCN1C(=O)C[C@@H](C(=O)Nc2ccc(OC)cc2)S/C1=N\c1cccc(F)c1	868619	YEXQWILLFDNBGY-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
N#Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C#N)cc3)cc([N+](=O)[O-])c2)cc1	869727	VUVBBSIJFDGJQG-UHFFFAOYSA-N	411.377	3.843	30	40	HHEB	
C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(OC)c1	2241629	BUMQAXHNJZUOQF-UHFFFAOYSA-N	400.529	3.856	30	40	HHEB	
CCc1ccc(/N=C(/S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1	13878676	GSLTUPMFSAFFHF-UHFFFAOYSA-N	413.528	3.869	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccco1	20219268	YHUWRPZKDXAGFD-QGZVFWFLSA-N	417.531	3.663	30	40	HHEB	
Cc1csc(SCC(=O)Nc2c(C#N)c3c(n2C[C@H]2CCCO2)CCCC3)n1	33144199	DZHDAEFECLLWBQ-CQSZACIVSA-N	416.572	3.913	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC	101315474	IPBSQTWWNGINBA-XFPJRNFQSA-N	422.481	3.935	30	40	HHEB	
N#Cc1nn(-c2ccccc2C(F)(F)F)nc1N1CCN(c2ccccc2F)CC1	256047096	KHLYDTQAHXFSRQ-UHFFFAOYSA-N	416.382	3.623	30	40	HHEB	
COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S1	408860191	SYDNZLSFPUBAQT-CHHVJCJISA-N	405.819	3.854	30	40	HHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C(=O)N1CC	408930642	ZZNINHHMBWTDLN-HIZUVTEDSA-N	403.287	3.769	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC)C2=O)cc1OCC	409101232	SFCMLDKIWLPRLV-GXDHUFHOSA-N	410.289	3.916	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccncc2)c1	5408599	BCOGJKIJSSZROU-NRFANRHFSA-N	415.449	3.654	30	40	HHEB	
Cc1noc(C)c1C(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1	12222753	KVXBEVFOJCZNEW-UHFFFAOYSA-N	406.486	3.519	30	40	HHEB	
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	15566088	WHIRESHCUBNTFI-UHFFFAOYSA-N	424.570	3.871	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1ccncc1	16788608	SLHNCCHSBICNMR-UHFFFAOYSA-N	401.442	3.925	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1cccc2cccnc12	408742045	OYHOUQHDWZNVPN-QHBIDGPYSA-N	408.870	3.655	30	40	HHEB	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)cc1	12631317	IQJSBMPNANFEES-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
N#Cc1ccccc1OCC(=O)Nc1ccnn1Cc1ccccc1Br	14236236	GYPUALXXQIQRCF-UHFFFAOYSA-N	411.259	3.583	30	40	HHEB	
C/C(CC(O)(C(F)(F)F)C(F)(F)F)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	16958411	ROFRLYREHGHRDM-KPSZGOFPSA-N	404.223	3.537	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cccc(F)c2)cc1OC	18200866	NAIACXBLRNPUQF-NYHFZMIOSA-N	420.444	3.850	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(CC)c1	32777038	PCTXBPSTLBSDJM-UHFFFAOYSA-N	413.591	3.786	30	40	HHEB	
C=CCOc1ccc(CN(C)CN2C(=O)N[C@@](C)(c3ccc4c(c3)CCC4)C2=O)cc1	33033994	SWKQNNZUIAMNHZ-VWLOTQADSA-N	419.525	3.597	30	40	HHEB	
C=CCOC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCC1c2ccccc2-c2ccccc21	209900293	SDJWDDVYGPTKBQ-JOCHJYFZSA-N	417.465	3.589	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cc(C)cc(C)c3)nnc12	3599505	XTZQNSSQWTXFIC-UHFFFAOYSA-N	419.510	3.578	30	40	HHEB	
Cc1cccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4)CC3)nc12	4849050	XKWGHMBTCKRCNC-UHFFFAOYSA-N	402.523	3.856	30	40	HHEB	
C=CCOc1cc(N(CC)CC)ccc1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O	4906142	OSNDFIRFTHMCAY-ZHZULCJRSA-N	409.461	3.698	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1cccnc1	6785130	SNBXACOJHQFGEI-JBCNATCCSA-N	419.481	3.591	30	40	HHEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1c(oc3ccccc3c1=O)C(=O)N2CCCC	12062800	HSGUXWDROCEORT-VWLOTQADSA-N	414.461	3.825	30	40	HHEB	
C=CCN(CC=C)C(=O)CSc1nc2sc(-c3ccccc3)cc2c(=O)n1C	13008141	YKXVFRXVGPZXMY-UHFFFAOYSA-N	411.552	3.955	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccncc2)c1	13119690	UNOPOWALCNACJU-FQEVSTJZSA-N	404.422	3.852	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C(=O)NC1=S	17093363	PDMDDYALFKXIAW-IGVUGNCQSA-N	422.934	3.729	30	40	HHEB	
C=CCn1c(=S)n(CN2CCN(CC(=O)Nc3ccccc3)CC2)c2ccccc21	26554340	HJSVPNBFJYVEMW-UHFFFAOYSA-N	421.570	3.572	30	40	HHEB	
C=CCSc1ccccc1NC(=O)Cn1c(=O)c2ccccc2n2nc(C)cc12	32810246	IIWBWRSPGGUALJ-UHFFFAOYSA-N	404.495	3.874	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc(CC)cc2)S(C)(=O)=O)c1	220279279	TYWHGOOUWGBZQW-INIZCTEOSA-N	402.516	3.607	30	40	HHEB	
COc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1[N+](=O)[O-]	409061188	BUCOJPYRWRABOU-IXMFVRRYSA-N	413.411	3.535	30	40	HHEB	
N#Cc1ccccc1COc1ccccc1/C=C1/SC(=S)N(CCC(=O)O)C1=O	409084315	COQDBBBWUYIXMB-WOJGMQOQSA-N	424.503	3.813	30	40	HHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)CC	409344809	JMEYVPIUVZFJMK-HNNXBMFYSA-N	407.470	3.899	30	40	HHEB	
N#Cc1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)sc2c1CCCC2	854160	WXTHQCNYMPYWMS-UHFFFAOYSA-N	415.540	3.535	30	40	HHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)COc2ccc(CC)cc2)cc1	1004096	ACFIDJGAZMORJW-UHFFFAOYSA-N	414.527	3.629	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(F)cc1	2430704	HFVUWYFQUPQIPY-UHFFFAOYSA-N	412.446	3.730	30	40	HHEB	
O=[N+]([O-])[C@@H](/C=N/OCc1c(Cl)cccc1Cl)S(=O)(=O)c1ccccc1	4090501	MHQIVYCLGBZKLL-QANDDYDISA-N	403.243	3.573	30	40	HHEB	
COc1cccc(/N=C2\S[C@@H](C(=O)Nc3cccc(Cl)c3)CC(=O)N2C)c1	4599252	HRXANZMMHZYOBH-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N[C@H]1CCCC[C@H]1C	6455080	GELMCNLCBXNGOX-APWZRJJASA-N	414.575	3.851	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1	6477235	JIGRBAMTJRZJQC-UHFFFAOYSA-N	401.517	3.539	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCc3ccccc3)o2)cc1	12421046	DSLNMQAZIQBNMH-UHFFFAOYSA-N	424.526	3.898	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015204	ZJCPYNBAWYEERP-ZEQRLZLVSA-N	418.537	3.548	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	32635319	JKXMCXTUKVBKKL-MBNPTUNVSA-N	418.943	3.517	30	40	HHEB	
CC1=C(C(=O)NCc2ccccc2)[C@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O	35183272	JONGFVSBMJHZPT-QFIPXVFZSA-N	407.473	3.966	30	40	HHEB	
CN(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccccc1	224409188	FZUKJCOEIZLLAF-UHFFFAOYSA-N	419.506	3.826	30	40	HHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc(F)cc1	224910447	WJMPCNOZMTUJHQ-UHFFFAOYSA-N	417.243	3.812	30	40	HHEB	
Cc1cc(C(=O)O)ccc1-n1c(C)cc(/C=N/N2C(=O)c3ccccc3C2=O)c1C	408913146	LEVKWWNHMNZWNJ-WYMPLXKRSA-N	401.422	3.731	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccccc1[N+](=O)[O-]	409149808	RKXNKQUAUUDUGV-HHIGOXTDSA-N	423.428	3.821	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(C(F)(F)F)nn1[C@H]2c1ccc2c(c1)OCO2	5270038	QJTHQCNFGIALFI-HNNXBMFYSA-N	406.364	3.684	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccco1)c1c(ncn3nc(-c4ccccc4O)nc13)O2	5348883	RPYYAWRBDGJLSK-SFHVURJKSA-N	400.394	3.621	30	40	HHEB	
N#Cc1c(N)sc2c1CCN(c1ccc(C(=O)c3ccccc3)cc1[N+](=O)[O-])C2	12557723	HRRLVNIQEHOVQY-UHFFFAOYSA-N	404.451	3.904	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc(F)c2)cc1	17138610	HNUCEVOYYOJETJ-ICSRJNTNSA-N	411.429	3.592	30	40	HHEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN(C)C)cc1	20264941	SJHFEGIBWGXHIO-HXUWFJFHSA-N	412.486	3.597	30	40	HHEB	
CC1(C)Cc2c(C#N)c(Nc3ccccc3)nc(NCCCN3CCOCC3)c2CO1	20590909	ILJUBEOSKLMDHH-UHFFFAOYSA-N	421.545	3.682	30	40	HHEB	
CCN(CCC#N)c1ccc(CNC[C@@H]2CN(Cc3ccccc3)CCO2)c(C)c1	23731129	UHPHNTTUWVWRCP-RUZDIDTESA-N	406.574	3.726	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccs2)/C1=C(O)/C=C/c1ccco1	102806240	YEOREBPRDLAMSX-HZWDAYPWSA-N	409.467	3.606	30	40	HHEB	
CC(=O)Oc1ccc(Br)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408764502	UFLJZWLARPNSGN-CAOOACKPSA-N	423.179	3.637	30	40	HHEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409235752	QGSFDSYUGUJPQN-XDJHFCHBSA-N	415.511	3.899	30	40	HHEB	
O=C(COc1ccc(C(=O)c2ccc(F)cc2)cc1)N/C(O)=N/Cc1ccccc1	5779641	GEQSHHPVQMIPQT-UHFFFAOYSA-N	406.413	3.666	30	40	HHEB	
CC(C)/N=c1\scc(-c2ccco2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	12660967	WTOOVIJHJWLLAN-VJIOARKRSA-N	400.416	3.638	30	40	HHEB	
O[C@@]1(C#Cc2ccccc2)c2ccccc2[C@@](O)(C#Cc2ccccc2)c2cnccc21	13207852	CFCGMAASYOBEGI-VMPREFPWSA-N	413.476	3.970	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(O)c1)c1ccc(Cl)cc1	17137799	UMMMGUOOPQRKTC-HKUYNNGSSA-N	413.857	3.803	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19015603	FOISZYDIPKZDJV-JOCHJYFZSA-N	403.526	3.564	30	40	HHEB	
C=CCn1cnn(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)c1=S	22474827	IFTJJLWPLLDFMX-UHFFFAOYSA-N	405.571	3.965	30	40	HHEB	
C[C@H](/N=C(\O)CN1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1)c1ccccc1	25065794	LPXORMXTXSPFJD-KRWDZBQOSA-N	419.485	3.983	30	40	HHEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@H](CCCC)C(C)=O)nc21	36235018	MFFSLIIAPGKVPK-MRXNPFEDSA-N	411.531	3.522	30	40	HHEB	
COc1ccc(-c2nc(C#N)c(N3CCN(Cc4ccccc4)CC3)o2)cc1OC	57315467	BQRFIJVOWZPMCL-UHFFFAOYSA-N	404.470	3.553	30	40	HHEB	
COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc([N+](=O)[O-])c1O	408528051	CEYBMBAOPASHFG-ZSOIEALJSA-N	405.819	3.854	30	40	HHEB	
C#CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OC	408592627	NALMRDMMDGVOMB-RGVLZGJSSA-N	419.231	3.929	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)c1	408618557	KYMKFSQXDLGLQI-UHFFFAOYSA-N	402.516	3.780	30	40	HHEB	
O=C(O)COc1ccc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1	409095660	IAUZWYNQCXXWRK-AERZKKPOSA-N	418.169	3.772	30	40	HHEB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	409100390	VPKREGNDEGYECT-XKYMITNMSA-N	409.467	3.564	30	40	HHEB	
N#Cc1ccnc(OC[C@H]2CCCN(C(=O)Cc3ccccc3Br)C2)c1	1776000928	QDAQTHIVTLYQOC-INIZCTEOSA-N	414.303	3.576	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1	5817920	URDNHOLFMKVITJ-AZUAARDMSA-N	411.429	3.592	30	40	HHEB	
CCn1cc(/C=C2\Oc3cc(OCC(=O)OC)ccc3C2=O)c2cc(OC)ccc21	28182587	DWJMJWGJDIEFEU-NKVSQWTQSA-N	407.422	3.838	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccccc1F	6441533	BUPNJVIBUOEQMH-UHFFFAOYSA-N	412.490	3.933	30	40	HHEB	
C=CCN1C(=O)[C@@](NC(=O)c2ccccc2Cl)(C(F)(F)F)N=C1c1ccccc1	20677706	CERRYZNFCOZWAY-LJQANCHMSA-N	421.806	3.803	30	40	HHEB	
C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)C1	2403735	JMNZQKQCZMXZDL-WMLDXEAASA-N	412.540	3.966	30	40	HHEB	
C=CCNc1nc(-c2ccccc2)c([C@@]2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)s1	6293471	XXQLZYKPZZDHMQ-HXUWFJFHSA-N	408.439	3.504	30	40	HHEB	
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\O)[C@H]1CCCN1C1CCOCC1	95455056	HODQNDRFEFDZNR-GOSISDBHSA-N	408.564	3.581	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCCc2ccc(Cl)cc2)cc1)S(C)(=O)=O	218389383	YRHJBEQQLINUIK-UHFFFAOYSA-N	406.935	3.655	30	40	HHEB	
Cc1cc2cc(C#N)c(SCC(=O)N3CC(=O)Nc4ccccc43)nc2cc1C	35289283	FYJQRBFTJOOOAI-UHFFFAOYSA-N	402.479	3.801	30	40	HHEB	
N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCC2	10219067	XABGYLVEQQYPQE-UHFFFAOYSA-N	408.932	3.954	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c(nn(-c3ccccc3)c1O)N2	18195872	NYLOEDBKKRSNNV-GOSISDBHSA-N	418.409	3.756	30	40	HHEB	
COC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O	2424042	RCHZGLJYRVLWOX-IUXPMGMMSA-N	419.227	3.626	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(OC)cc1	5408353	HAJSCWWFQYTTSQ-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc(OC)c1OCC(=O)OC	5875181	DPQLIJBLLLEKMZ-VVBXCHJUSA-N	419.499	3.810	30	40	HHEB	
C[C@@H](Sc1nnnn1-c1ccc(O)cc1)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	12607483	KLLZDDNCLSOITH-GNUZOCDUSA-N	421.526	3.729	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1	16956529	KAWQBLRMEYSWOG-NRFANRHFSA-N	408.498	3.676	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)cc1OC	17029286	KNVRRPMBPGDYSC-OPAMFIHVSA-N	402.454	3.711	30	40	HHEB	
O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1Cl)n1ncnc1N2	22608703	CNRATYRQVGDMAX-XTZNXHDOSA-N	411.805	3.848	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)CCCC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	32505958	PTZSDQMDYFNUGA-CQOSDQHZSA-N	424.588	3.657	30	40	HHEB	
COc1ccc(-c2nc(NCc3ccccc3CN3CCCC3)nc(O)c2C#N)cc1	40130019	QCWPBWIIZOUMKP-UHFFFAOYSA-N	415.497	3.937	30	40	HHEB	
CC/C(=N\Nc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-])c1ccc(O)cc1	58168458	IGUHGIUCHBNHPH-LVZFUZTISA-N	420.491	3.557	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@@H]5C[C@@H]43)CC2)c1	82051442	WXTWEPYEQCZEHU-WIAZEZMVSA-N	424.585	3.644	30	40	HHEB	biogenic
Cc1ccc(Cl)cc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101303215	QRNQEYNAWIKFTA-SFEXGQDGSA-N	420.943	3.564	30	40	HHEB	
CSc1ncc(CN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)cn1	585295367	WVADKFBFFAGGRO-IBGZPJMESA-N	403.515	3.941	30	40	HHEB	
C#CCn1ccc(CN(CC)Cc2c[nH]nc2-c2ccc(Br)s2)n1	1205622791	WLIPBKWBMAQKRA-UHFFFAOYSA-N	404.337	3.753	30	40	HHEB	
CCOC(=O)c1c(N/N=C(\C(C)=O)C(=O)Nc2ccccc2)sc2c1CCCC2	103750217	VBZLPYCEELCRMI-PTGBLXJZSA-N	413.499	3.799	30	40	HHEB	
C=C(C)CNc1cc(S(=O)(=O)N2CCOCC2)ccc1Oc1ccc(F)cc1	8193073	ZCQRUHLUCHKADO-UHFFFAOYSA-N	406.479	3.627	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	409088896	MELKMJFZZVQORS-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(N3CCCC3=O)cc2)c1	6362258	PGQLECATRJZSOA-UHFFFAOYSA-N	419.481	3.534	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(C)o1	6785079	TUIMPPBRTUOMTQ-WOOAAIBNSA-N	400.475	3.643	30	40	HHEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)n1	6748088	NCWPMEMCWDGDQF-UHFFFAOYSA-N	408.936	3.700	30	40	HHEB	
Cc1cccc(C)c1N1/C(=N/C(=O)CCC2CCCC2)S[C@@H]2CS(=O)(=O)C[C@@H]21	32505678	MATBDGIZSOCEHJ-ALQZDLGESA-N	420.600	3.875	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)cc1	226668881	PMMUZWPMXGIBDA-NDIUMGGKSA-N	423.472	3.524	30	40	HHEB	
C=CCOc1ccc(Br)cc1C=c1sc2nc3ccccc3n2c1=O	250530497	SNMTYIWQRKGALR-UHFFFAOYSA-N	413.296	3.784	30	40	HHEB	
CCOC(=O)C/C(=N\Nc1cc(Cl)ccc1[N+](=O)[O-])NC(=O)Nc1ccccc1	16682250	SXGACZNAHBIQNT-UHFFFAOYSA-N	419.825	3.749	30	40	HHEB	
CCN(CC)CCNC(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1	1735827	CBIPVPUIEFIXSX-OEAKJJBVSA-N	418.335	3.977	30	40	HHEB	
CCOC(=O)c1c(C)[nH]c(C2=NN/C(=N\c3ccc(OCC)cc3)SC2)c1C	5692872	VXNVRTDYAKCXNC-UHFFFAOYSA-N	400.504	3.935	30	40	HHEB	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)c1nc2ccccc2s1	5959256	PCYIRRRCNIRAIA-MRXNPFEDSA-N	411.508	3.571	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(OC)c1	6732455	CVZASSFXKAUNOZ-FQEVSTJZSA-N	407.422	3.666	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3cccc(F)c3)c2c1	8023827	CFNDYNBKAJGPJL-NRFANRHFSA-N	408.429	3.843	30	40	HHEB	
N#CCCN(C(=O)CSc1nnc(-c2ccncc2)n1C1CC1)c1ccc(F)cc1	9712618	AJMJOWUKIYZACI-UHFFFAOYSA-N	422.489	3.853	30	40	HHEB	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(Br)cc1Cl	46704611	IDOUADWSPOZCCT-UHFFFAOYSA-N	414.712	3.602	30	40	HHEB	
CCn1c(SCC(=O)Nc2c(C#N)cnn2-c2ccccc2)nc2ccccc21	48310874	QHYMXVUGRODIEO-UHFFFAOYSA-N	402.483	3.844	30	40	HHEB	
COc1cccc(/N=C2/S/C(=C/C(=O)O)C(=O)N2CCc2c[nH]c3ccccc23)c1	101379788	QLJCWAAFQYUPJP-DBPHPPTCSA-N	421.478	3.951	30	40	HHEB	
COc1ccc(Cl)cc1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	143653224	NNCFYLXVICLOEA-ZMOGYAJESA-N	411.889	3.913	30	40	HHEB	
Cc1ccc(-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[N+](=O)[O-]	253579638	ZWMKUVFQSLIGAV-KMHXKVMPSA-N	417.421	3.550	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1/C=N/n1cnnc1	408975769	MZYWXYUTBDCIGT-SWORYUBOSA-N	411.510	3.826	30	40	HHEB	
C[C@H](Cc1cccc(O)c1)NC(=O)C(=O)Nc1ccc(Oc2ccccc2C#N)cc1	552068919	ULETWKQIMHOTRX-MRXNPFEDSA-N	415.449	3.742	30	40	HHEB	
Cn1c([C@@H](C#N)C(=O)c2ccccc2I)nc2ccccc21	1041946	HLXABQPVOXBDIR-LBPRGKRZSA-N	401.207	3.668	30	40	HHEB	
CCOC(=O)c1ccc(N/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)cc1	5386123	ZJBXIFDDTCCKSX-DHRITJCHSA-N	413.437	3.996	30	40	HHEB	
CCOc1ccc(OC)cc1/C=C1\SC(=O)N(CC(=O)c2ccc(C#N)cc2)C1=O	12562481	KDBHMRLHBYQYMV-JAIQZWGSSA-N	422.462	3.885	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)CCc3ncc(-c4ccc(F)cc4)o3)CC2)cc1	12896052	YDYCAQSHJZXGCD-UHFFFAOYSA-N	418.472	3.629	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)n1nc(SCc3ccccn3)nc1N2	18198787	LDBVOVKNBBLPNX-LJQANCHMSA-N	405.483	3.693	30	40	HHEB	
C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CN(C)CC4	19939162	DQTGOKFWOPTOFK-UHFFFAOYSA-N	423.567	3.751	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1cccc(O)c1	20635549	CBROPGSRPDOORB-GOSISDBHSA-N	419.529	3.955	30	40	HHEB	
Cc1ccc([C@H](C)NC(=O)CO/N=C(\N)c2cccc(CN3CCCCC3)c2)cc1C	58005292	XYIZVDYLIZDBTK-FQEVSTJZSA-N	422.573	3.804	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	72351860	LREPNTMMRSHCHI-RDPSFJRHSA-N	415.537	3.873	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1	102927932	PFIKHSBRKBCWOT-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(COc3ccccc3C)n2)cc1	223683807	HKDZBDYUFMBVBS-UHFFFAOYSA-N	420.494	3.897	30	40	HHEB	
CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccccc1F	409376907	BUDNHDPSXGRDEY-UKWGHVSLSA-N	411.227	3.813	30	40	HHEB	
C=CCOc1ccc(-n2c(C)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c2C)cc1	409407938	OEJBDVOLIRCBRS-HTUUBCJYSA-N	415.493	3.800	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	1053488	FSLRNNBBCBMBQM-UDWIEESQSA-N	404.447	3.815	30	40	HHEB	
N#Cc1ccc(NS(=O)(=O)c2cc(Br)ccc2Br)cc1	3338557	KZBLKIXXNFHYFM-UHFFFAOYSA-N	416.094	3.884	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCOC)cc1	6785991	YLUVTZVPVNETEG-OAQYLSRUSA-N	407.466	3.866	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccccc1	6787119	LMXCBADXRACXKY-MRJHHRETSA-N	404.466	3.806	30	40	HHEB	
C=CCN1C(=O)S/C(=C\c2cc(Cl)cc(I)c2O)C1=O	12468522	PAKXJSMBGMBEAD-YHYXMXQVSA-N	421.643	3.873	30	40	HHEB	
COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccc(C)cc1	14013662	YJHMFTLRFLJXKL-ZMOGYAJESA-N	419.485	3.874	30	40	HHEB	
CCOc1cc2c(cc1/C=C/C(=O)c1ccc(NS(C)(=O)=O)cc1)O[C@@H](C)C2	65538191	ZCZYXDDORYQYGS-RNVIBTMRSA-N	401.484	3.676	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cccc(SC)c2)sc2cc(S(C)(=O)=O)ccc21	101041500	CEZVHYQXLVKMKC-VXPUYCOJSA-N	418.565	3.755	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)c1	102523599	SECHBYVDDGOTOA-JBCNATCCSA-N	400.434	3.712	30	40	HHEB	
COCCN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(F)cc1	102663783	YRRVLPJRIFFFJA-MRXNPFEDSA-N	419.412	3.575	30	40	HHEB	
O=C1C(=O)N(c2ncccn2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	102804294	QSUJCLSFPMUXNL-HVESIFNPSA-N	409.804	3.895	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1	218358765	CAECGPPQYXRPLD-CMKODMSKSA-N	403.887	3.661	30	40	HHEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	1467473	JIDDYMROHACUJI-HXUWFJFHSA-N	403.438	3.519	30	40	HHEB	
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCCCCC1	2313113	ACBKTIQMPATCTA-HXUWFJFHSA-N	413.525	3.976	30	40	HHEB	
Cc1ccc(O)c(C(=O)c2cnc3c(c2)c(-c2ccc(F)cc2)c(C#N)c(=O)n3C)c1	2639178	JJYBHBGFJJKWKO-UHFFFAOYSA-N	413.408	3.856	30	40	HHEB	
O=[N+]([O-])c1ccc(S(=O)(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	3037116	HIUURVDJFYNBCU-UHFFFAOYSA-N	405.194	3.794	30	40	HHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	4363041	CPTLCECJMQKQDO-FQEVSTJZSA-N	405.450	3.835	30	40	HHEB	
O=C(O)CCCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1F	4953165	BCGJGTSOXYSSNX-IWGBCORSSA-N	409.413	3.668	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccccc3F)ccc21	9167279	GICPKSKUQRSSHS-UHFFFAOYSA-N	418.490	3.705	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(C3CC3)[nH]2)n(-c2cccc(F)c2)c1C	11275547	JEOCOPMBQIIFOY-UHFFFAOYSA-N	410.478	3.831	30	40	HHEB	
N#CCc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(F)cc3)c2)cc1	15029068	KMKCSAOJWIAVJE-UHFFFAOYSA-N	409.442	3.945	30	40	HHEB	
C=CCn1ncc(CN2CCC([C@@H](NC(=O)C3CCC3)c3ccccn3)CC2)c1C	19554430	QZDVQMLDADNLNK-HSZRJFAPSA-N	407.562	3.642	30	40	HHEB	
C=CCN1CCN(CC(=O)Nc2sc3c(c2C(=O)c2ccccc2C)CCC3)CC1	20150857	LLCFSPXUZSGDHA-UHFFFAOYSA-N	423.582	3.518	30	40	HHEB	
CC(C)Oc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20227930	TUMWLGKKNRMTLE-IBGZPJMESA-N	414.527	3.675	30	40	HHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C)cc2)cc1	102930920	WHLWNRZGYAFWRF-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
N#CCOc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	408930933	FAYMGHSNEJJAGU-HYARGMPZSA-N	400.276	3.939	30	40	HHEB	
CNC(=S)N/N=C/c1ccc(OCCCOc2c(C)cccc2C)c(OC)c1	4576265	XEHXZPLNQSFHHZ-OEAKJJBVSA-N	401.532	3.588	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)CC1	5252531	MOHJTJLAIOMUDA-QGZVFWFLSA-N	412.540	3.966	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(O)cc1	8023472	NWICGEQPGUPQIE-SFHVURJKSA-N	401.484	3.847	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C)o1	9009151	FWFIZCMIRXFTJA-XOBRGWDASA-N	411.454	3.526	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccncc4)nc3c1[C@H]2c1cccnc1	9433827	RXCTVESGNAMEGE-SFHVURJKSA-N	424.464	3.749	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2)c1	12080428	SCCVBVDBZZPXOQ-OVGZCAFISA-N	420.943	3.564	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCCC3)o2)cc1	12421311	AAFYWVXUUAJEHL-UHFFFAOYSA-N	422.510	3.634	30	40	HHEB	
CCCCNC(=O)N(O)[C@@H]1N(/N=C/c2ccc(N(C)C)cc2)C(=S)SC1(C)C	13142350	LNLHPTFHZJRLNA-REIAIGDLSA-N	423.608	3.726	30	40	HHEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/Nc3nc4ccccc4s3)NC2=O)cc1	15057065	FJUIUVWCZQQETK-HNNXBMFYSA-N	411.512	3.548	30	40	HHEB	
COc1ccc(/C=C2/S/C(=N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)NC2=O)cc1	15134920	VIDJJKVRYKDWAZ-GCCSSPINSA-N	416.846	3.851	30	40	HHEB	
CCCN1CCc2c(sc3ncn4nc(CO/N=C/c5ccccc5)nc4c23)C1	20548438	PTSLNBGGHYEWID-FOKLQQMPSA-N	406.515	3.658	30	40	HHEB	
COc1cc(C)c(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCC3)cc1OC	24804606	PBGYQDJUIPYYPX-UHFFFAOYSA-N	413.543	3.895	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634672	RVFQRXTUWNZVLS-VTNSMKTPSA-N	421.371	3.785	30	40	HHEB	
C=CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1OC	33826429	AMZMRGWZNPQGJU-OCKHKDLRSA-N	407.224	3.772	30	40	HHEB	
CC(=O)O[C@@H]1CC(=O)[C@@]2(C)[C@@H](CC[C@@]3(C)OC4=C(C[C@@H]23)C(=O)C[C@@H](C)O4)C1(C)C	252463688	RGLPHKBIBOUYQQ-HZVBPYTHSA-N	404.503	3.718	30	40	HHEB	biogenic,in-vitro
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3SCCC(=O)N32)cc1OC	3206290	WCRXHTVYBYBHAZ-LJQANCHMSA-N	400.500	3.723	30	40	HHEB	
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1c1ccc(Cl)c(/C(O)=N/c2nccs2)c1	4659976	NVTMTBNPTCJRRH-LMHVJCSRSA-N	401.875	3.968	30	40	HHEB	
O=C1CN(/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)C(=O)N1	4735214	NRFYPZMOGVHSMO-AFUMVMLFSA-N	415.449	3.730	30	40	HHEB	
COc1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C#N)cc2)cc1	7057108	HGAYEIPOJQXQFK-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21	10059138	KVQJJCQXZXGJJJ-KRWDZBQOSA-N	424.703	3.604	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	19938705	ZZOZIGKXAXUKRB-QFIPXVFZSA-N	421.541	3.673	30	40	HHEB	
COC(=O)C1=C(/C=C\C(C)=O)NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1Cl	31771860	RHMYPSDWHYSHHB-OEIFXAAASA-N	417.889	3.825	30	40	HHEB	
Cc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1F	48264760	FYPICWLQXHYRFF-UHFFFAOYSA-N	409.490	3.948	30	40	HHEB	
COC[C@@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213376	OAHMHSUIDGBJIW-SQNIBIBYSA-N	406.301	3.545	30	40	HHEB	
Cc1cc(/C=N\c2ccc3c(c2)OCO3)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	408853870	YWFWBKFFCHBJTB-RMORIDSASA-N	406.394	3.970	30	40	HHEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C	11042230	OBLOWYVWYFQPMF-UHFFFAOYSA-N	408.458	3.630	30	40	HHEB	
N#Cc1c(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)sc2c1CCCC2	13101190	SDTCBBWASWLEAR-UHFFFAOYSA-N	415.824	3.971	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1	17180107	LPSQLVOLHMQEAC-NRFANRHFSA-N	400.434	3.869	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O[C@H](C)C(=O)N(C)C)c(OCC)c1	24099097	PPCRIEKOSQTJSE-ZHRRBRCNSA-N	423.513	3.693	30	40	HHEB	
C=CCn1cc(C(=O)NC[C@H](c2cccc(C)c2)N2CCOCC2)c2ccccc21	57994100	GWPQUXLSVXIXRY-XMMPIXPASA-N	403.526	3.939	30	40	HHEB	
Cc1cccc(-n2nnnc2SCC(=O)/C=C2\N(C)c3ccccc3C2(C)C)c1	98053346	DQHLLVGKVSJFHS-MOSHPQCFSA-N	405.527	3.943	30	40	HHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCCOc1ccccc1	107936921	RQWHQFVOMOYCRI-UHFFFAOYSA-N	408.527	3.874	30	40	HHEB	
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)CC1	222887750	TXLYGSKTRMLSSK-UHFFFAOYSA-N	423.538	3.598	30	40	HHEB	
N#C[C@@H](C(=O)c1cnn(-c2ccccc2)c1)c1nc(O)c2c3c(sc2n1)CCCC3	513681973	MQLJLICZJNQOTD-INIZCTEOSA-N	415.478	3.951	30	40	HHEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2299778	RBUHMMRXSGCPJP-LJQANCHMSA-N	415.497	3.552	30	40	HHEB	
Oc1ccc(Br)cc1/C=N/Nc1ccc2nnc(-c3ccccc3)n2n1	4628991	SCTLSHVNDJDOKQ-RGVLZGJSSA-N	409.247	3.705	30	40	HHEB	
COc1ccc(Br)cc1CN(C)[C@@H](C)C(=O)Nc1cccc(C#N)c1	7266321	ZDJQFNMPIXXURM-ZDUSSCGKSA-N	402.292	3.788	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccc(OC)cc23)cc1	8023577	LVBVZOHFTLTDOO-JOCHJYFZSA-N	420.465	3.712	30	40	HHEB	
N#Cc1ccc(CN2CCN(Cc3nc(-c4ccc(Cl)cc4)no3)CC2)c(F)c1	22849698	ZGCFPKJFJQIEHD-UHFFFAOYSA-N	411.868	3.719	30	40	HHEB	
C=CCOc1ccc(CN(C)Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)cc1	27576554	YJNKILGLFFPSGK-UHFFFAOYSA-N	422.554	3.973	30	40	HHEB	
Cc1oc(-c2cccs2)nc1CC(=O)Nc1ccc(-n2ncc(C#N)c2N)cc1	32815047	BLZZENCUDRBDGB-UHFFFAOYSA-N	404.455	3.532	30	40	HHEB	
C[C@@H](Nc1ccc(N2CCCC2=O)c(Cl)c1)C(=O)N(C)C1(C#N)CCCCC1	57524999	XUTXIURLXJYSQZ-OAHLLOKOSA-N	402.926	3.952	30	40	HHEB	
CN1N=C(C(C)(C)C)[C@@H](C(c2ccc(C#N)cc2)[C@H]2C(=O)N(C)N=C2C(C)(C)C)C1=O	100946631	HKCSVHGSJHIUFV-QZTJIDSGSA-N	421.545	3.622	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	104178139	KKBAXRVTTIDKIJ-GHNGSUTGSA-N	411.458	3.596	30	40	HHEB	
Cc1nc(-c2ncccn2)sc1C(=O)N[C@@H](C#N)c1cccc(C(F)(F)F)c1	505922434	HHTCRIDRDFBJDQ-ZDUSSCGKSA-N	403.389	3.922	30	40	HHEB	
C/N=C1\S/C(=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C	2156075	MYRBBWATUQCRHG-ZSMCLDEPSA-N	412.467	3.504	30	40	HHEB	
CN(C(=O)COC(=O)c1cccnc1Nc1ccccc1F)C1(C#N)CCCCC1	9350287	OSGLOPBERKRAKX-UHFFFAOYSA-N	410.449	3.806	30	40	HHEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1	12311654	PGVAYZOITNHWPL-OKZBNKHCSA-N	409.534	3.547	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(N(C)C)cc1	13482293	TVSVFLFXWQDJOI-VQUVXCFPSA-N	405.498	3.984	30	40	HHEB	
N#Cc1ccsc1NC(=O)CSc1nnc(N2CCCCC2)n1-c1ccccc1	14095600	MNLXDMOUDNBFJE-UHFFFAOYSA-N	424.555	3.922	30	40	HHEB	
O=C1C(Br)=C/C(=N\S(=O)(=O)c2ccc(Cl)cc2)c2ccccc21	18125584	IESXDPKQJPXYRP-XDJHFCHBSA-N	410.676	3.993	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102875769	DTRTYGZYEBXJRN-LFVOPCPISA-N	404.378	3.810	30	40	HHEB	
C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc2c(c1)OCCO2	224835267	AWLMTUFEFILMNU-UHFFFAOYSA-N	424.316	3.910	30	40	HHEB	
CCOc1ccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc1[N+](=O)[O-]	408623975	ABKINJMCNONCDG-UHFFFAOYSA-N	404.473	3.670	30	40	HHEB	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(O)c(Br)c1)CCCC3	408719553	UMBIPESUOYPVEU-AWQFTUOYSA-N	418.316	3.996	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\c3cccc(Br)c3)C(=O)NC2=S)cc1	408754570	NXQOZIFITSDHNP-ANQVYJHKSA-N	416.300	3.524	30	40	HHEB	
CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)cc1O	409061592	GDSRERIEZGEMDW-VXLYETTFSA-N	419.304	3.983	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(/N=C/c2cc(Br)ccc2O)cc1	4507727	IDXIYZYGCVGWIU-XDHOZWIPSA-N	411.321	3.936	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1	7777160	ZKOJTHRXDBIEGJ-IHBAFOEMSA-N	410.605	3.587	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3cn[nH]c3c2)nnc1-c1ccc(OC)cc1	9540489	WTJHPSWXIDDWCM-UHFFFAOYSA-N	420.498	3.747	30	40	HHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(Cc2ccccc2)[C@H]1c1cccnc1	9969635	LUWTVYVEIWJWIL-QFIPXVFZSA-N	424.460	3.816	30	40	HHEB	
C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1	10807488	TUOBAPZUUKUGFO-LBPRGKRZSA-N	422.422	3.774	30	40	HHEB	
Cc1ccc(NC(=O)N2CCN(c3c(C#N)nnc4ccccc34)CC2)cc1Cl	84183021	ARFLYGJHYBACAX-UHFFFAOYSA-N	406.877	3.817	30	40	HHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Cl)c1	95116731	VQCAOTNKMGAUDC-IBGZPJMESA-N	422.872	3.853	30	40	HHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C)c(OC)cc2C)S1	409083686	VSEIEHKGYJXFNL-WJDWOHSUSA-N	403.500	3.660	30	40	HHEB	
COCc1c(C#N)c(O)nc(/C=C/c2cc(Br)ccc2OC)c1[N+](=O)[O-]	409196101	SWESFZQTJGKXCL-HWKANZROSA-N	420.219	3.655	30	40	HHEB	
COc1cc(/C=N/NC(=S)Nc2ccccc2)c(Br)cc1OCC#N	2772802	PNNTVBZSCNMDSC-RGVLZGJSSA-N	419.304	3.681	30	40	HHEB	
CCc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1	5238302	PAWUSLVYQYSTCH-UHFFFAOYSA-N	404.495	3.910	30	40	HHEB	
COc1ccc2nc(/C=N/Nc3ncnc4c3ncn4Cc3ccccc3)ccc2c1	5396082	NYVSTVAHAMBAPD-KKMKTNMSSA-N	409.453	3.877	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	12485484	SCYSVTLZAWIBKJ-DJKKODMXSA-N	413.415	3.525	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1C	13003146	MYGHLRSDUVSONM-NRFANRHFSA-N	424.497	3.794	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O[C@@H](C)C(=O)N(C)C)c(OCC)c1	24099093	PPCRIEKOSQTJSE-AOMKIAJQSA-N	423.513	3.693	30	40	HHEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN1C(=O)c1cccs1	24506964	ZAGNXILJWJVMLE-INIZCTEOSA-N	406.429	3.539	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634714	JBLMBSLTDCBJNC-YUZSZTEXSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(S(=O)(=O)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1	35313082	HASQDBXJPAJLAC-UHFFFAOYSA-N	424.526	3.512	30	40	HHEB	
CC(C)N(C[C@@H]1CCCN(S(=O)(=O)c2cccc(C#N)c2)C1)C(=O)OC(C)(C)C	40152919	FSYYMECMLZHPPO-GOSISDBHSA-N	421.563	3.604	30	40	HHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	106739242	RDJFRILOCJHLJE-UNOMPAQXSA-N	424.434	3.852	30	40	HHEB	
N#C[C@@]1(C=O)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	218235305	MRDFWYMRTIBDEI-ULQDDVLXSA-N	424.703	3.751	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224787318	RQCQDMKQFLATHB-UHFFFAOYSA-N	424.862	3.725	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(OC)c(F)c1	225116847	QWKHBEVRCHONAF-UHFFFAOYSA-N	407.463	3.701	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(C3CC3)s2)nnc1-c1cccc(F)c1	4736326	DNGMRRYIZGQNAP-UHFFFAOYSA-N	416.507	3.730	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1cccc(OC)c1	6785187	UVZRRHKSXNXQEN-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
CCOc1cc(/C=N/N=C(/S)NCc2ccccc2)cc(Br)c1O	11903717	RFKUNALDNPHWSJ-RGVLZGJSSA-N	408.321	3.963	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccco1	20190079	JWDZDEUEIOLIQJ-SFHVURJKSA-N	402.878	3.853	30	40	HHEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@H](NC(=O)c2ccccc2)C(C)C)c1C#N	32745113	RREIZNLFTACMII-JOCHJYFZSA-N	416.481	3.550	30	40	HHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1	408898362	LRLBYAFMSCGJDU-HKWRFOASSA-N	406.438	3.707	30	40	HHEB	
N#C[C@@H](NC(=O)c1cc(F)ccc1N1CCOCC1)c1cccc(C(F)(F)F)c1	572430024	OEVMLLWWNGLWJI-QGZVFWFLSA-N	407.367	3.676	30	40	HHEB	
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cc(C3CC3)on1)CC2	585113180	BPWQCZIPROAWTE-IBGZPJMESA-N	405.498	3.729	30	40	HHEB	
CN(C)c1ncc(CN2CCCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)cn1	585295452	ZPMVHQURAPDAOU-GOSISDBHSA-N	420.546	3.737	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1	4987469	OTNHQLWJIQUJCV-AEFFLSMTSA-N	407.466	3.717	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSC(=S)N2CCCC2)n(Cc2ccco2)c1C	7982095	SWMFLPNKXCZBDF-UHFFFAOYSA-N	402.545	3.670	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2ccc(F)cc2)cc1	8779549	GITCNCIEHAUMFG-IBGZPJMESA-N	419.412	3.797	30	40	HHEB	
Cc1nc2scc(-c3ccccc3)c2c(=O)n1/N=C/c1ccc(OCC(=O)O)cc1	13352432	XDGYHDPOYYWEOK-FOKLQQMPSA-N	419.462	3.779	30	40	HHEB	
COc1ccc(C(=O)/C=C/c2cc3ccccc3nc2N2CCOCC2)cc1OC	19356988	DUDCLJPXEPBCHK-VQHVLOKHSA-N	404.466	3.985	30	40	HHEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1)C(C)C	32809928	PSTCXAZSYALDJB-UHFFFAOYSA-N	419.374	3.817	30	40	HHEB	
CC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)C2c4ccccc4C3(C=O)c3ccccc32)cc1	408751741	CAJBAZCFXKRCII-PGAZUGQPSA-N	421.452	3.639	30	40	HHEB	
N#Cc1cccc(N2CCOC[C@@]3(CCCN(C(=O)c4cccc(Cl)c4)C3)C2)c1	2055819272	FALJSZWQUKGIJK-QHCPKHFHSA-N	409.917	3.971	30	40	HHEB	
CC(C)(C)c1ccc(C(=O)NCCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1	2288141	QZQAXMOEUBORFV-UHFFFAOYSA-N	412.497	3.766	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	2899787	DEIFEVBHWAIESX-QGOAFFKASA-N	406.438	3.625	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3cccc(CC)c3)nnc12	4500322	XDCUCRXZTVUXQL-UHFFFAOYSA-N	419.510	3.523	30	40	HHEB	
CNC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccc(Cl)cc2)C1=O	4699860	YMNDVUKVWAXZCC-DVCONVQISA-N	401.919	3.650	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)c1	5408616	AOBWWXSHAQTGQQ-OAQYLSRUSA-N	415.449	3.654	30	40	HHEB	
COc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)c([N+](=O)[O-])c1	6924650	CFMHHMOMTDFSBN-DARPEHSRSA-N	415.409	3.822	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1	9462453	KLSJBUWMFOIWFD-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
C=C(C)CN1CCN(c2nc3sc4c(c3c(=O)n2-c2ccccc2)CCC4)CC1	9530842	QFROFWSAQLJXFM-UHFFFAOYSA-N	406.555	3.634	30	40	HHEB	
O=C1C2=C(Nc3[nH]c(=O)[nH]c(=O)c3[C@@H]2c2ccc(Cl)c(Cl)c2)c2ccccc21	18201202	BEMIGXRJYIZZRF-CYBMUJFWSA-N	412.232	3.535	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1	19314974	FTJMQLYTODXGEZ-KRWDZBQOSA-N	405.878	3.831	30	40	HHEB	
O=C(/C=C/c1ccc(Cl)cc1)c1cccc(I)c(=O)c1O	19909842	AMYKZFLJYSLANE-RMKNXTFCSA-N	412.610	3.907	30	40	HHEB	
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)cc(Br)c1OC	20195816	JGOJBOVQQLURAL-WSDLNYQXSA-N	423.307	3.997	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nc3sccc3c(=O)n2C)cc1C	29356614	FJTLQUARKCSKIP-UHFFFAOYSA-N	412.540	3.651	30	40	HHEB	
C=CCS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(F)cc2Cl)c1	32754933	SBLVIPAXCJGVGA-UHFFFAOYSA-N	403.884	3.548	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1Cl)C1CCCCC1	102661217	CQLOXAKHFMNZFR-XSAFGROZSA-N	412.964	3.522	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)no1	102691064	YECBFMGCQLHWBJ-GHNGSUTGSA-N	410.813	3.968	30	40	HHEB	
COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccccc3)o2)c(OC)c1	408788790	HCODENFKATXMJC-FYJGNVAPSA-N	400.456	3.526	30	40	HHEB	
CC[C@@H](C)Oc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1OC	409342261	AVIANLGMALNPSQ-GFCCVEGCSA-N	401.850	3.824	30	40	HHEB	
Cc1cccc(NC(=O)COC(=O)c2ccccc2N/C=C/C(=O)C(F)(F)F)c1	3220344	YDGRLSBBDAVEMQ-MDZDMXLPSA-N	406.360	3.848	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1	6553729	YQXBUCFOYKTONZ-PZJWPPBQSA-N	407.466	3.761	30	40	HHEB	
C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OC)CCC3)n1	6748089	UHOKASKDFMBXAQ-UHFFFAOYSA-N	409.920	3.997	30	40	HHEB	
C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1	8378462	JKQHQSNRXUJVRD-OAQYLSRUSA-N	405.450	3.940	30	40	HHEB	
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)/N=C(/Nc2cccnc2)c2ccccc2)c1	9580347	JIQXRAXRNQPDAB-UHFFFAOYSA-N	416.846	3.891	30	40	HHEB	
N#CCOc1ccc(/C=C/C(=O)Nc2cc3c(cc2Br)OCCO3)cc1	22913597	KIKNLYOZDLNVMC-ZZXKWVIFSA-N	415.243	3.775	30	40	HHEB	
CCCCCCCn1c(=O)c2c(nc3n2CCCN3c2ccc(CC)cc2)n(C)c1=O	97954742	UZHBYVFOIXWXQW-UHFFFAOYSA-N	423.561	3.971	30	40	HHEB	
COc1ccc(CN2C(=O)[C@H](C)S/C2=N/N=C/c2ccc(OC)c(OC)c2)cc1	4901719	RCTODFURDRUVLG-LKBKUHMJSA-N	413.499	3.566	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2)s1	9014546	JRIJKMBMMAYPPW-AWEZNQCLSA-N	413.480	3.944	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nnnn2[C@@H]3c2cccc(Cl)c2)cc1	9660430	LHOCMOYRIONMMB-VBKZILBWSA-N	407.861	3.751	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1	20189046	FSIRCGYXCXUTQV-NRFANRHFSA-N	424.472	3.530	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)O[C@H](C)C(=O)N1CCCc2ccccc21	22613058	JXIWMYGUWVHQOA-MRXNPFEDSA-N	403.438	3.775	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H]1C[C@H](OCc2ccccc2)C1(C)C	95467944	DNSODRVMZGBCIF-SFTDATJTSA-N	408.498	3.723	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310352	HWRLUAOOVCCYMP-SFEXGQDGSA-N	424.588	3.513	30	40	HHEB	
C=CCOc1cccc(NC(=O)CN(c2ccc(Cl)cc2C)S(C)(=O)=O)c1	408630180	OXDDQQMWMTZGAF-UHFFFAOYSA-N	408.907	3.618	30	40	HHEB	
COc1cccc(N2C(=O)[C@H]3[C@@H](C2=O)C2(C)c4ccccc4C3(C=O)c3ccccc32)c1	408865820	CDSJUASFSAFYRX-SRZRKRBTSA-N	423.468	3.619	30	40	HHEB	
Cc1cc(Br)cc(C)c1NC(=O)COC(=O)c1ccc(C#N)cc1F	409199655	CMGDJYCGJOAKHQ-UHFFFAOYSA-N	405.223	3.872	30	40	HHEB	
Cc1ccc(C(=O)ON2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	1383899	GJMWAFKGRXSBKU-BWWMBTDCSA-N	409.441	3.959	30	40	HHEB	
C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(OC)cc1	4857158	LNCYCKMHTJNXAZ-UHFFFAOYSA-N	411.465	3.846	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)c(C)c1	5027667	MPQWHZFRWIOHKY-OAQYLSRUSA-N	424.497	3.794	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3cc(=O)oc4cc(C)c(C)cc34)cc2C1=O	5569622	MCUQNVGKRWUARA-UHFFFAOYSA-N	417.417	3.549	30	40	HHEB	
CN(CCC#N)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F	6548788	FTARBBITAPYXBF-UHFFFAOYSA-N	413.453	3.677	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1	7718470	JSYSIHPCWGPBTD-DQBSXFRDSA-N	414.552	3.527	30	40	HHEB	
O=C(O)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	9041905	WFCWGSMLBFQPSJ-GHNGSUTGSA-N	417.820	3.766	30	40	HHEB	
CCOc1cc(C(=O)OCc2cccc(C#N)c2)ccc1OCC(=O)N1CCCCC1	10524845	IKOYJCAZQFMRKV-UHFFFAOYSA-N	422.481	3.705	30	40	HHEB	
C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	21192253	RESNZHPUOZTIAD-YTHNMZCWSA-N	402.560	3.544	30	40	HHEB	
CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1c(F)cccc1F	23864058	PWJQWSOSLDXLNI-UHFFFAOYSA-N	418.215	3.765	30	40	HHEB	
C=CCNc1nnc(CCN2C(=O)/C(=C\c3ccc(OC)cc3)SC2=S)s1	28297009	YJZZFMRNWVHHBO-SDNWHVSQSA-N	418.569	3.589	30	40	HHEB	
CN(CCOc1ccc(C#N)cc1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1	32958122	ZLCNGSMWZCXGOG-UHFFFAOYSA-N	418.824	3.930	30	40	HHEB	
C=CC[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)C(=O)O	79670113	SZSJLYWIQUAZLM-VLIAUNLRSA-N	409.438	3.645	30	40	HHEB	
C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc(NC(C)=O)cc1	224893101	FCMKIHQXTSGJMV-UHFFFAOYSA-N	409.305	3.789	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)cc1	408829455	XFKPIKIDAARCSS-SRZZPIQSSA-N	418.858	3.919	30	40	HHEB	
CO[C@]1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21	837130	FAJWYJXYEQZDGW-SFHVURJKSA-N	412.294	3.658	30	40	HHEB	
Cc1ccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1	3294415	PGSKDQHRRAWCBL-UHFFFAOYSA-N	424.555	3.822	30	40	HHEB	
C=CCn1c(SCC(=O)NCCCC)nc2sc3c(c2c1=O)CC[C@@H](C)C3	3610319	SXFFHWZDYZCQBS-CYBMUJFWSA-N	405.589	3.777	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccccc1F	4310770	JXHFYAUIYGHZJB-YDJIHCHBSA-N	414.452	3.728	30	40	HHEB	
CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccc(O)cc2)C2=C(C[C@H](C)CC2=O)N1	4802864	GCGIRBUNPBGBSD-RCDICMHDSA-N	403.482	3.948	30	40	HHEB	
CC1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	4859898	ZTIWLKCOHDOTGH-FQEVSTJZSA-N	413.525	3.832	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1ccco1	6785068	JXZIFYWKKRTIEO-HVESIFNPSA-N	417.531	3.507	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(F)cc2)s1	10553514	UEHDCNIYAKFWIU-UHFFFAOYSA-N	410.474	3.621	30	40	HHEB	
N#Cc1c(CCCNC(=O)/C=C/c2cccc(Cl)c2)nn(-c2ccccc2)c1N	33040622	ICWBLIPHXPMVAH-VAWYXSNFSA-N	405.889	3.742	30	40	HHEB	
O=[N+]([O-])c1cc(/C=N/n2cnnc2SCc2ccccc2)ccc1N1CCCC1	59489959	WVQVQDVMRQBJFB-LPYMAVHISA-N	408.487	3.961	30	40	HHEB	
O=C1COC(=O)/C1=C(/Nc1ccccc1)SCc1cc2c(cc1Cl)OCO2	100849295	WPMHJHXKLSZYRZ-ZCXUNETKSA-N	403.843	3.752	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)c1	219752384	JLTKBXYQSKTAME-IBGZPJMESA-N	420.918	3.697	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OC)cc1OC	408848475	WYCSTJJIQHIIMM-HXUWFJFHSA-N	405.450	3.835	30	40	HHEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCC2)cc1	2299777	RBUHMMRXSGCPJP-IBGZPJMESA-N	415.497	3.552	30	40	HHEB	
N#CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1	3628427	OJEOWKOOCAQGRN-QFIPXVFZSA-N	405.479	3.904	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N[C@@H]2c2ccc(Cl)cc2Cl)cc1OC	5408816	OPFFQRBPVAGMTK-MRXNPFEDSA-N	408.237	3.877	30	40	HHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)cc1	6783469	CKNIZYBWLZGEJN-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
CC[C@@H]1CS/C(=N\c2ccc(OC)cc2)N1C(=O)c1nn(C)c(=O)c2ccccc12	9515277	YKGMGJBUSGBERX-MOENWIOGSA-N	422.510	3.597	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)N/N=C/c2ccc(COc3ccc(C#N)cc3)o2)c1	17088248	GAQOYKKQMZMMKY-YDZHTSKRSA-N	409.467	3.660	30	40	HHEB	
COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c1	38653619	YTHCXZSHINAYBK-UHFFFAOYSA-N	418.472	3.787	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)c(C)c2)[C@H]1c1ccncc1	104009389	MPGILHYQGFZYOS-JBCNATCCSA-N	424.497	3.635	30	40	HHEB	
C=C(NOCc1ccccc1/C(=N/OC)C(=O)OC)c1cccc(C(F)(F)F)c1	143101053	MGNJFZURPQVGJE-BWAHOGKJSA-N	408.376	3.921	30	40	HHEB	
C/N=C1/S/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)N1C	408858535	PXGMUTZOKNDFRK-HVEIJDALSA-N	413.455	3.714	30	40	HHEB	
CC[C@H](C)Oc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409340867	BQDFMAAVYVJQFF-NSHDSACASA-N	416.821	3.723	30	40	HHEB	
CNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(-c3cccc(C#N)c3)cc2)c1	541169633	HVPUHYRSILUWSE-INIZCTEOSA-N	419.506	3.624	30	40	HHEB	
CC(C)Cn1c(-c2ccc(C#N)cc2)nnc1N1CC[C@@H]2[C@@H](CCCN2C2CC2)C1	619848024	SWLJEMQBLMNGHS-RBBKRZOGSA-N	404.562	3.926	30	40	HHEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nc2ccccc2c1=O	3376702	NZDZKDGJRCQCMG-UHFFFAOYSA-N	411.527	3.622	30	40	HHEB	
COc1ccccc1[C@@H]1C(C(=O)/C=C/c2ccccc2)=C(O)C(=O)N1CCCC(=O)O	4953156	HNYCFKQIDGSCSH-DGXIYAMASA-N	421.449	3.538	30	40	HHEB	
O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	9669265	NEEBPSMKJOHBIB-PKOBYXMFSA-N	413.857	3.803	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4cccs4)CC3=O)n2)cc1OC	13731404	URTHJCDBFGAGGS-UHFFFAOYSA-N	413.524	3.601	30	40	HHEB	
C=CCn1cc(C(=O)Nc2ccc(F)cc2F)c2nn(-c3ccccc3)c(=O)c-2c1	16890329	UQJAWDRBVGYRPQ-UHFFFAOYSA-N	406.392	3.855	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc2c(c1)OCO2	19313851	JHGDVEJWBIFNBE-HXOBKFHXSA-N	417.461	3.950	30	40	HHEB	
N#Cc1ccsc1NC(=O)CCN1CCN(Cc2cccc3ccccc23)CC1	22785981	CWYNZXPLGZRZIF-UHFFFAOYSA-N	404.539	3.919	30	40	HHEB	
Brc1ccc(Nc2nc3nonc3nc2N/N=C\c2ccco2)cc1	33909096	BKHKSKIDASSXQH-IUXPMGMMSA-N	400.196	3.558	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N(CC)CC)cc1)S(=O)(=O)c1ccc(OC)cc1	224483561	YIXXDWSCEHGQFA-UHFFFAOYSA-N	416.543	3.554	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	245228916	JBLMBSLTDCBJNC-LCHWMHPFSA-N	421.371	3.641	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc(OCC)c(O)cc2Br)SC1=S	409340350	VRFVJEDSWBNASY-NTUHNPAUSA-N	400.319	3.941	30	40	HHEB	
Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)c1	409352839	FBHKDSIIXZKTHO-PDGQHHTCSA-N	407.451	3.572	30	40	HHEB	
C=CCn1c(C)cc(C(=O)COC(=O)C(O)(c2ccccc2)c2ccccc2)c1C	2656792	OKWIFWGTOWQSLH-UHFFFAOYSA-N	403.478	3.953	30	40	HHEB	
CCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc(OC)c2OC)cc1	4837480	GPCRNIZEOPRWPM-FNUFSRGGSA-N	413.499	3.568	30	40	HHEB	
N/C(Cc1ccc(Cl)cc1)=N\OC(=O)c1ccc(I)cc1	13880371	BBICOBHKSDGSTQ-UHFFFAOYSA-N	414.630	3.616	30	40	HHEB	
CCc1n[nH]c(=S)n1/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	17649335	JRSNTFQJDHVCNQ-RGVLZGJSSA-N	413.459	3.881	30	40	HHEB	
CC(C)Oc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)cc1	20227933	TUMWLGKKNRMTLE-LJQANCHMSA-N	414.527	3.675	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635342	SYZHOQUHSWIHRH-VTNSMKTPSA-N	421.371	3.785	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(Cl)c1	32776966	AWONKXWWANHHPK-UHFFFAOYSA-N	419.982	3.877	30	40	HHEB	
C#CCN(C[C@H]1CCCO1)C(=O)N[C@@H](C)c1cccc(NC(=O)c2ccccc2)c1	72268210	TUEIOLHUQXQLOF-PGRDOPGGSA-N	405.498	3.824	30	40	HHEB	
C=CCN1CCN(C(=O)c2ccccc2)[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	72351705	SFRGRZWMAYESSF-XMMPIXPASA-N	411.505	3.830	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C=Nc1ccccc1C(F)(F)F	408536337	QYDVJPAODKMTBC-LBPRGKRZSA-N	409.751	3.960	30	40	HHEB	
N#Cc1ccnc(OC[C@H]2CCCN(C(=O)Cc3cccc(C(F)(F)F)c3)C2)c1	1776000622	BJDNKYVGWFSICV-KRWDZBQOSA-N	403.404	3.832	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1	4802894	XTUGYEKURNUINY-FPTDNZKUSA-N	403.482	3.943	30	40	HHEB	
C#CCOc1ccc(CN2C[C@@H]3CCC[C@@](O)(c4ccc(C)cn4)[C@H]3C2)cc1OC	36740044	ZFJGSNFRBQEIEP-WATLYSKOSA-N	406.526	3.530	30	40	HHEB	
COc1cc(/C=C/C(O)=N/c2nc(-c3ccc(OC)cc3OC)n[nH]2)cc(OC)c1	58193601	DSPHVWXXBKUOMG-VMPITWQZSA-N	410.430	3.808	30	40	HHEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3ccccn3)c(=O)oc2c1	96115668	GKGJCNKUHNTBAG-UHFFFAOYSA-N	406.482	3.743	30	40	HHEB	biogenic
Cc1ccc(C(=O)ON2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1	100913529	GJMWAFKGRXSBKU-MYNGYRLFSA-N	409.441	3.959	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1	102805130	RUTRORKAMUGOJH-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
COc1ccc(Br)c2c1C(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C2	245239259	GXFPRJVMWOCVFA-UHFFFAOYSA-N	407.180	3.646	30	40	HHEB	
CCOc1cc(/C=N\c2ccc3nc(O)[nH]c3c2)cc(I)c1O	408731760	MXDBXMGTDHNUTM-LSCVHKIXSA-N	423.210	3.728	30	40	HHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3c(OC)cc(OC)cc3OC)S2)cc1	408960755	IOLWGDQBRXERMJ-WOJGMQOQSA-N	400.456	3.613	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1	4422781	VRUMPCQXZVLIDX-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(CC)cc1	4718081	VRPNFHHVMIRFPQ-PNLZDCPESA-N	407.466	3.636	30	40	HHEB	
COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccco1	5345467	OLTGGRJYRFHJBQ-IBGZPJMESA-N	414.421	3.924	30	40	HHEB	
COc1cc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc(Cl)c1OC(C)C	9244731	PKLSPGCQGJZGAJ-CYBMUJFWSA-N	422.890	3.934	30	40	HHEB	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9463117	GWGYWDQVXSWBAJ-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
CC(=O)C1=C2Nc3ccccc3N2C(=O)[C@@H](NC(=O)c2ccccc2)[C@H]1c1ccccc1	9644744	FBDGJYLEOZOVLA-GOTSBHOMSA-N	423.472	3.842	30	40	HHEB	
CCOc1cc(/C=C/C(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1OC	12886672	RURGDVBHSHEDDD-QPJJXVBHSA-N	417.259	3.922	30	40	HHEB	
CCNC(=S)NN=Cc1cc(Br)ccc1OCCOc1ccccc1	13371494	PMDVEHCBGSEALX-UHFFFAOYSA-N	422.348	3.725	30	40	HHEB	
C=CCN1CCN(Cc2ccccn2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015287	MRYRTUJLBYXBQC-DEOSSOPVSA-N	412.537	3.833	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19593190	LWOGTFDABXDQGB-NRFANRHFSA-N	424.516	3.545	30	40	HHEB	
CCOc1ccc(-n2c(C)cc(C(=O)CSc3nc(N)cc(N)c3C#N)c2C)cc1	48264762	NZFFVMQBAWSSLM-UHFFFAOYSA-N	421.526	3.899	30	40	HHEB	
CCCCCCCCn1c(N/N=C(/C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	97970893	AQACRJZPFFZMCR-XYGWBWBKSA-N	410.522	3.620	30	40	HHEB	
CCCCCCCCc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1	104333555	NZNRJOCKUYTGSA-UHFFFAOYSA-N	404.595	3.960	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3cccc(C)c3)n2)c1	223671422	QHGHUIUBTCQLQS-UHFFFAOYSA-N	404.495	3.909	30	40	HHEB	
COc1cc2c(cc1OC)N(C1CSC1)C(=O)/C2=N\Nc1cc(Cl)ccc1C	223735062	KPQKYBBEDCDZRE-NMWGTECJSA-N	417.918	3.944	30	40	HHEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(O)c(I)c1	408961530	CSHZOZDGUYOPCQ-ZROIWOOFSA-N	422.247	3.888	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C1=O	409138612	FLGFVXAHDQAVIF-LUHPIMIVSA-N	409.280	3.714	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(N)=O)cc1	409226833	VXSRUHMEGJEJBQ-UHFFFAOYSA-N	422.525	3.524	30	40	HHEB	
C[C@@H]([C@@H](O)c1ccccc1)N(C)C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12	4082235	KFMMSMOZISSCAW-OAUKRIGWSA-N	413.558	3.567	30	40	HHEB	biogenic
COc1cc(/C=N/NCc2ccccc2Cl)cc(I)c1O	8811340	JZDXTTOXLIHLAO-QGMBQPNBSA-N	416.646	3.783	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3s2)c1	9282875	FOYOMUULQVVCMK-ZDUSSCGKSA-N	419.915	3.690	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1cccs1	13692896	ZFXGSDWTWIXHCD-LJQANCHMSA-N	409.511	3.759	30	40	HHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1C[C@H]1CCCO1	19138659	JODKTIAQQPYTOH-UTKZUKDTSA-N	407.466	3.761	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(C)o1	20171869	IDJWEEFWWOUYPY-LJQANCHMSA-N	400.475	3.800	30	40	HHEB	
CCOc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCC#N	30759552	INPNEHNWHSVHQJ-MSXFZWOLSA-N	408.483	3.520	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	35403788	RDLJZNUMTRHEIM-TZLWWADESA-N	415.486	3.543	30	40	HHEB	
O=C(C[C@@](O)(C(F)(F)F)C(F)(F)Cl)C[C@@](O)(C(F)(F)F)C(F)(F)Cl	59365252	HYRVFUYATWPFFE-WHFBIAKZSA-N	423.030	3.586	30	40	HHEB	
C=CCOC1CCN(C[C@@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)CC1	95452705	SQVGWHXRDIJRAB-HSZRJFAPSA-N	414.571	3.682	30	40	HHEB	
N#Cc1ccccc1COC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3530241	ZZWQCAZMYDEBGM-UHFFFAOYSA-N	418.474	3.667	30	40	HHEB	
Cc1cccc(C)c1/N=C1\S[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C	4492387	NNTOWDYTUJAESI-DLTPIXJPSA-N	411.483	3.592	30	40	HHEB	
N#Cc1c(NC(=O)CSc2nnc3[nH]c4ccccc4n23)sc2c1CCCC2	6025808	ARLSZBXVAZIFOT-UHFFFAOYSA-N	408.512	3.753	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(Cl)cc1	6621532	WAJWUPVPGOBNOF-LJQANCHMSA-N	415.873	3.963	30	40	HHEB	
C[C@H](/N=C(\O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)/C(O)=N/C[C@@H]1CCCO1	6658730	FGSPDRWIEOFUAA-YDYCPSOVSA-N	417.531	3.516	30	40	HHEB	
O=C(Cc1ccccc1Cl)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	8355520	ALOUHFQUCKVKNX-UHFFFAOYSA-N	419.934	3.772	30	40	HHEB	
CCOc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1	8654663	RXCDPCNEXSCJHL-AWEZNQCLSA-N	420.494	3.827	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\S(=O)(=O)c1ccc(F)cc1	11859782	VPGVZFBSEYBQER-WJCPARMISA-N	420.487	3.515	30	40	HHEB	
N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(C(=O)C3CC3)CC2)cc1	14083741	GETCJGGYAUJOPF-UHFFFAOYSA-N	405.523	3.545	30	40	HHEB	
CC(=O)N[C@@H](CC(=O)NCC#Cc1cccc(C(F)(F)F)c1)c1ccc(C)cc1	25714114	YMRGWXHUIDLKJG-FQEVSTJZSA-N	402.416	3.749	30	40	HHEB	
COc1cc(C#N)ccc1OC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1	36647555	ZDRBQIWZVUPDAK-UHFFFAOYSA-N	405.376	3.803	30	40	HHEB	
C=CCNc1c(C(=O)N2CC[C@H](C)N(Cc3ccccc3)CC2)nnc2ccccc12	96012435	YWWYPEMAZDRNJR-IBGZPJMESA-N	415.541	3.964	30	40	HHEB	
C=CCN1C(=O)[C@@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975127	ALORAXDMAZMABI-IGGDJGDASA-N	406.916	3.887	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859857	FDCYQNKGAQGSRZ-SELCWUDQSA-N	421.434	3.673	30	40	HHEB	
C=CCc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc(OCC)c1OCC(=O)OC	409019105	PDQLJYANWYDJEO-GZTJUZNOSA-N	419.499	3.810	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c([N+](=O)[O-])cc1OCc1ccccc1	409097151	FXYBFKBEZCBZNZ-WSDLNYQXSA-N	423.385	3.932	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1	5433001	XTUGYEKURNUINY-JLCFBVMHSA-N	403.482	3.943	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccccc1	20130089	KNNPLZDXYHLTHQ-JOCHJYFZSA-N	422.525	3.924	30	40	HHEB	
CCOc1ccc(NC2=NC3(CCN(Cc4ccccc4)CC3)[C@H](C#N)C(O)=N2)cc1	49769479	QGGJSLVVDOFUTN-OAQYLSRUSA-N	417.513	3.998	30	40	HHEB	
C[C@H](Cc1ccccc1C(F)(F)F)N(C)S(=O)(=O)c1ccc(F)c(C#N)c1	557848067	CGORKPDWKNPLJZ-GFCCVEGCSA-N	400.397	3.968	30	40	HHEB	
CCOC(=O)c1sc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)nc1C	2761174	KGPPLZSBGGJYBD-UHFFFAOYSA-N	414.274	3.738	30	40	HHEB	
N#CC1(C#N)[C@@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)C2CC2)N2c3ccccc3C=C[C@@H]21	4729030	WHNVCGGPGNULAM-FSSWDIPSSA-N	410.433	3.975	30	40	HHEB	
CNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(Cl)c2)S1	5007234	VVVJIQLEWUJYNW-LTUQMTLXSA-N	405.882	3.747	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1	20233292	PKSNSGMOUKYCHQ-OAQYLSRUSA-N	424.472	3.530	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634715	JBLMBSLTDCBJNC-MDJUJSTASA-N	421.371	3.641	30	40	HHEB	
Cc1ccc2cc(C#N)c(NCCNC(=S)NCCc3ccccc3)nc2c1C	35291956	VECIWRZAYKAHCC-UHFFFAOYSA-N	403.555	3.842	30	40	HHEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100973589	ZCODTWMLVISIFJ-RORWIDQYSA-N	416.524	3.685	30	40	HHEB	
C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc(OC)c(OC)c1	224800381	MESJFOISPKONHN-UHFFFAOYSA-N	412.305	3.848	30	40	HHEB	
COc1cc(/C=N/c2ccccc2)cc(I)c1OCC(=O)O	409212883	RLYMAXUYFOHMDR-GIJQJNRQSA-N	411.195	3.514	30	40	HHEB	
CCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	1108114	HFSOIBRZUCDSQW-ZOVQAKDCSA-N	423.468	3.835	30	40	HHEB	biogenic
CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(C)cc2)c2ccccc21	1889253	ZGZLDYHWXUMNFS-VXPUYCOJSA-N	404.466	3.827	30	40	HHEB	
C[C@H]1Cc2ccccc2N1C(=O)CC(C#N)(C#N)CC(=O)N1c2ccccc2C[C@@H]1C	2655048	MWWAEOHWDCNAKS-ROUUACIJSA-N	412.493	3.756	30	40	HHEB	
N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	4100224	AKHJCAFYNPQDMG-UHFFFAOYSA-N	415.540	3.729	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)o2)S/C1=N\c1ccc(F)cc1	4694889	YUVUYAVDIRKKTO-CWOOXZEWSA-N	401.463	3.879	30	40	HHEB	
CCc1ccc2nc(SCC(=O)NCc3ccc4c(c3)OCO4)c(C#N)cc2c1	4848932	QIFAPTMFABFSKF-UHFFFAOYSA-N	405.479	3.806	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2nn(CCC(C)C)c(=O)c3ccccc23)s1	6839403	JHKHJIVXZGEWOF-UHFFFAOYSA-N	415.544	3.825	30	40	HHEB	
COc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3cccs3)nc2C#N)CC1	12418820	UBFLBRXTTAGZIN-CMDGGOBGSA-N	420.494	3.749	30	40	HHEB	
Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)c[nH]c2c1=O	16840882	WRSSTSPYUQVYPQ-UHFFFAOYSA-N	415.478	3.531	30	40	HHEB	
COc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1O	36623606	HUSABCMWASOPDK-KRWDZBQOSA-N	417.259	3.518	30	40	HHEB	
Cc1cc(N/N=C\c2ccccc2)nc(NS(=O)(=O)c2ccccc2Cl)n1	38194638	RDSZSUMJMOBTIS-NDENLUEZSA-N	401.879	3.685	30	40	HHEB	
N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCCN1CCOCC1	39404214	VUXNXIMLVFFEFD-UHFFFAOYSA-N	411.289	3.566	30	40	HHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC)cc1	78549954	GPLCWHVKXAFFEL-GOSISDBHSA-N	401.484	3.762	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c1	102501635	JCGLMNAKIVTYQC-MRJHHRETSA-N	418.424	3.851	30	40	HHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OC	106729058	RZNCDCLVFFGFOV-UNOMPAQXSA-N	424.434	3.852	30	40	HHEB	
O=C(COc1ccc(/C=N/c2cccc(F)c2)cc1Br)N1CCOCC1	409376784	BDAPZFFLWKZCDH-WSDLNYQXSA-N	421.266	3.576	30	40	HHEB	
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=S)NC(=O)CC)cc2)c1O	6386255	IVHDSRBTSMFQTO-RGVLZGJSSA-N	416.459	3.673	30	40	HHEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(Cl)cc3Cl)c(O)nc12	17016442	QATJSFODVKBGPL-ODCIPOBUSA-N	403.225	3.781	30	40	HHEB	
Cc1c(/N=C\c2cccc(I)c2)c(=O)n(-c2ccccc2)n1C	18213535	AGSOXHDKTBNUCV-NDENLUEZSA-N	417.250	3.840	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccnc1	19999105	BMZDCMMEFDXBKS-OAQYLSRUSA-N	407.514	3.619	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3c(C#N)cnn32)cc1OC	40287398	GGAAQCWFNQTIHK-OAQYLSRUSA-N	415.453	3.700	30	40	HHEB	
C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)Nc2ccccc2)=N1	57401543	ORASRNBGJVARGJ-UHFFFAOYSA-N	410.499	3.617	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)ccc1O[C@@H](C)C(=O)O	85382218	PXBWKXIDPHGOAU-FHNWIRHTSA-N	412.467	3.747	30	40	HHEB	
C=CCOc1ccc(CN[C@H](CC(C)C)c2nc(-c3nc[nH]n3)no2)cc1Cl	95450118	PXSLOUDYXDLCFO-OAHLLOKOSA-N	402.886	3.950	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102534519	NQJYHQBWUXYUAH-YDJIHCHBSA-N	415.405	3.612	30	40	HHEB	
CCCCCCCCC(=O)N[C](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2	1560407705	WFWDEDPPIIBLIE-XMMPIXPASA-N	417.570	3.986	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N/c1ccc(C(=O)OC)cc1	4679612	OZVVQJGKEYEVAB-QLHXNQQISA-N	412.467	3.811	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1	5345601	DUJTXQPROKJDDW-IBGZPJMESA-N	413.437	3.582	30	40	HHEB	
C/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2cc(F)ccc12	8771352	YMKUUGSQVQBXLK-RSTPCFTMSA-N	424.501	3.808	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1	8915071	QSECRTBLUCSPOD-GOSISDBHSA-N	423.356	3.813	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC#N)c(Cl)cc1Cl	10386297	XEHBQTSPMHMSTK-UHFFFAOYSA-N	413.282	3.889	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N\S(=O)(=O)c1ccc(C)cc1	11859772	ICLGWIDZFHTGLT-WJCPARMISA-N	404.488	3.815	30	40	HHEB	
N#Cc1cccc(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)c1	12926831	POQBMRPQFZVBJZ-UHFFFAOYSA-N	411.527	3.694	30	40	HHEB	
COc1ccccc1-c1nc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)o1	13593589	QDXKQZVLXMRNML-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(N[C@H](C)c3ccccc3)o2)cc1S(=O)(=O)N(C)C	40288044	ISZLXIZNGPLWOY-GFCCVEGCSA-N	400.460	3.538	30	40	HHEB	
COc1ccc(C(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cn3)cc2OC)cc1	408897051	QBFGCRNMPFWCTD-FSJBWODESA-N	422.397	3.672	30	40	HHEB	
COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/NS(=O)(=O)c2ccccc2)o1	409192771	AUUHLIRVOUZWSJ-CIAFOILYSA-N	418.858	3.699	30	40	HHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCc3ccco3)C[C@H]1C)C2=O	604404789	LCZQDMXMEUNOLD-FIKIJFGZSA-N	417.845	3.547	30	40	HHEB	biogenic
C=CCOc1ccc(/C=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)cc1	1889084	OOOHMCCWJARUEY-ATVHPVEESA-N	412.492	3.503	30	40	HHEB	
CCCCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1cc(Cl)c(O)c(Cl)c1	4699882	RLMKVECREWSIOY-PWNVGIJBSA-N	418.346	3.957	30	40	HHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	5565253	KWJLPMPHUTVPLL-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
CCOc1cc(/C=N/NC(N)=S)ccc1OCCOc1cc(C)cc(CC)c1	5954338	RRGMXCQRYWAFNG-OEAKJJBVSA-N	401.532	3.581	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1	6728036	TUTDEIYPOUEQRY-OAQYLSRUSA-N	400.434	3.869	30	40	HHEB	
CN(C)N1C(=O)/C(=C/c2cn(CC(=O)O)c3ccccc23)S/C1=N\c1ccccc1	8450482	FTTQOPDJJRHVOT-WXUMLGSOSA-N	420.494	3.807	30	40	HHEB	
Cc1ccc(C)c(/N=C(\S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1	8686952	SNIGIFLMPLXLNY-UHFFFAOYSA-N	413.528	3.924	30	40	HHEB	
O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccccc1	18209017	OHCRMFNVNAYNOW-IBGZPJMESA-N	404.378	3.966	30	40	HHEB	
Cc1cc(N)nc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccc(F)cc2)n1	24417449	OULJLDYZVVQURU-UHFFFAOYSA-N	424.505	3.575	30	40	HHEB	
N#Cc1c(N)sc2c1CCN(CC(=O)Nc1ccc3c(c1)OC1(CCCCC1)O3)C2	89807423	UMJHJUDLWZTWQA-UHFFFAOYSA-N	424.526	3.630	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(C)cc1	100913094	IGOASJXECFEQFW-YISMEOAQSA-N	416.499	3.981	30	40	HHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	169332109	DQVLZPDJSKGTCB-RTSWRICOSA-N	424.840	3.829	30	40	HHEB	
C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1ccc(OC)c(F)c1	225117071	WHVNJRMLWTUZPJ-UHFFFAOYSA-N	407.463	3.701	30	40	HHEB	
COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1O	408754088	TVXUZUQJZKSUCF-VIZOYTHASA-N	405.819	3.854	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1O	1531385369	WQYGPRCKJKJKQZ-ZVHZXABRSA-N	401.422	3.669	30	40	HHEB	
C[C@@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccccc2)C1	4980335	LYSPEWAQMDSEGE-GUYLDNPGSA-N	410.495	3.671	30	40	HHEB	
CC(C)N1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccccc1	5384434	DSIYOENWZAFXNK-UNEBPCJRSA-N	412.471	3.964	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1	5446208	AAVOLQQAPNBXGV-IFMALSPDSA-N	420.509	3.818	30	40	HHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2c(C)noc2C)cc1OC	7734694	KZMBNSIRRFFLPX-GOSISDBHSA-N	400.475	3.686	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3ccc(OC)c(OC)c3)cc21	8959608	WQJXYXVAURBLEZ-UHFFFAOYSA-N	424.497	3.823	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1	8996250	CYIKDXQNKRMINZ-GROYHEBESA-N	423.296	3.960	30	40	HHEB	
Cc1cc(NC(=O)c2sc3nc(N)c(C#N)cc3c2N)ccc1Br	19852165	BGZVNHTXPVYODB-UHFFFAOYSA-N	402.277	3.656	30	40	HHEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc(O)c2CN2CCCC2)C1=O	20610554	VBGVNTIRLDOCGH-NHDPSOOVSA-N	411.454	3.630	30	40	HHEB	biogenic
COc1ccc(-c2csc(NC(=O)CN(C)Cc3cccc(C#N)c3)n2)c(OC)c1	26329289	PQRDTWUIZJVWEI-UHFFFAOYSA-N	422.510	3.769	30	40	HHEB	
Cc1nc(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)sc1CC(N)=O	32871396	KHNUOCOLAMJSRQ-HVOBPNNYSA-N	415.584	3.841	30	40	HHEB	
COc1ccc(/C=N\Nc2nc3nonc3nc2Nc2cccc(C)c2C)c(OC)c1	33336100	QYBRJTSISQCIES-JJFYIABZSA-N	419.445	3.836	30	40	HHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(Br)cn2)c1	38186421	RQJNKGYHGDJMMA-PJQLUOCWSA-N	401.014	3.971	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C)cc2)cc1	102879429	BLNSJFQATRYDIB-BARGBQKOSA-N	407.466	3.604	30	40	HHEB	
C=CCN(c1ccc(I)cc1)S(=O)(=O)c1cccs1	225126920	GNWOEHSPONSGNB-UHFFFAOYSA-N	405.282	3.734	30	40	HHEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(Br)c1OCC	408888281	YNRXHXWKAGLADT-DJKKODMXSA-N	409.240	3.996	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1O	815900	SXLZUMBCHUOBQR-UOXRKKOCSA-N	408.454	3.632	30	40	HHEB	
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC	2055346	DDRAPBWIUAMBCC-OAQYLSRUSA-N	413.514	3.879	30	40	HHEB	
C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1	2428105	VVQGOXMRSUNUTM-QFIPXVFZSA-N	418.493	3.855	30	40	HHEB	
CCCc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3ccccc3F)c(OC)c2)n1	4423979	ZTZSNQNEFQTXTG-ZMOGYAJESA-N	410.449	3.895	30	40	HHEB	
C=CCn1c(SCC(=O)NCCc2ccc(OC)c(OC)c2)nc2ccccc21	4492908	JVXMTFNSGDWCCD-UHFFFAOYSA-N	411.527	3.691	30	40	HHEB	
O=C(O/N=C1/C(=O)N(C(=O)c2ccc(F)cc2)c2ccccc21)c1ccc(F)cc1	4680663	OYNDAHXUGNRKAB-NCELDCMTSA-N	406.344	3.713	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(OCCC(C)C)c(OC)c1	6307949	VZHVQDKVVYQYGA-IBGZPJMESA-N	404.532	3.642	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1	8132287	SSBXMEGXEJLFKH-MRXNPFEDSA-N	413.474	3.748	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCSc3ccccc32)n(C[C@@H]2CCCO2)c1C	9911162	KQVUHOHZDIHKJE-KRWDZBQOSA-N	410.543	3.706	30	40	HHEB	
CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S/C1=N\c1ccc(N2CCOCC2)cc1	13286286	XVZRBQWFZDXPOP-KLPPEWMLSA-N	424.482	3.665	30	40	HHEB	
N#CC1(C#N)[C@H](c2cccc([N+](=O)[O-])c2)[C@H](C(=O)C2CC2)N2c3ccccc3C=C[C@H]21	13510147	WHNVCGGPGNULAM-BHDDXSALSA-N	410.433	3.975	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2cccc(F)c2)cc1	17138612	HNUCEVOYYOJETJ-UYAOXDASSA-N	411.429	3.592	30	40	HHEB	
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccccc3)cc2)C1=O	19015207	ZJCPYNBAWYEERP-BJKOFHAPSA-N	418.537	3.548	30	40	HHEB	
Cc1cccc(/N=C2\S[C@@H](C)CN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1	21760379	CPYAAWBVUNFUHU-JFVDAPMUSA-N	408.527	3.756	30	40	HHEB	
CCN1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc4ccccc4o2)C3=O)CC1	22935515	OAFKBXQYZHEGJJ-HMAPJEAMSA-N	404.466	3.892	30	40	HHEB	
COc1cc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O	31854475	GUBLCNOQNYJEJS-LSCVHKIXSA-N	415.387	3.787	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1	85409786	SZYYOYDIJCQPNT-AWEZNQCLSA-N	413.436	3.896	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1	102804841	XRXCQHHDHYDLLT-LFVOPCPISA-N	406.463	3.774	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl	408818559	VZUXSCWJWMCXBR-GZTJUZNOSA-N	408.841	3.635	30	40	HHEB	
CCOC(=O)c1cnn(-c2nnc(-c3ccccc3)c3ccccc23)c1/N=C/N(C)C	1746445	TWEVJGHJRKOUTE-BUVRLJJBSA-N	414.469	3.881	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1cccc(F)c1	4728093	KKUUBILUKHOVEW-NPPFBWRTSA-N	407.441	3.619	30	40	HHEB	
COc1cccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3ncnn32)c1OC	5203407	UQWXAIIGKYETIF-YCRPNKLZSA-N	402.454	3.711	30	40	HHEB	
N#Cc1ccc(C(=O)Nc2ccc3c(c2)CN(S(=O)(=O)c2ccccc2)CC3)cc1	11613138	QEKAZSPEGOYHOT-UHFFFAOYSA-N	417.490	3.558	30	40	HHEB	
C/C(=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(Cl)cc2)S1)c1ccc(F)cc1	12469583	FQQWRASDDMSANN-PZLKWIMZSA-N	418.881	3.820	30	40	HHEB	
CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(OC)cc3)S2)c1	12631513	BGOUJHKTLDWGDB-GLEDVZQVSA-N	413.499	3.684	30	40	HHEB	
C=CCN(CC(=O)Nc1ccc2c(c1)CCN2C(C)=O)Cc1ccc(Cl)s1	14197329	IQNLUZQJCWSUHK-UHFFFAOYSA-N	403.935	3.937	30	40	HHEB	
O=C(/C=C\c1ccccc1)CCN1CCN(CCC(=O)/C=C/c2ccccc2)CC1	22796889	LHPSANGJHALMMV-HEEUSZRZSA-N	402.538	3.949	30	40	HHEB	
C=CCOc1ccc(C2C(C(=O)OCC)=C(C)NC(C)=C2C(=O)OCC)cc1OC	24081017	QDDHCDGPUYNUHA-UHFFFAOYSA-N	415.486	3.621	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(C)C	32507985	IVNZMIGTSDNTOQ-ZYGCFWSJSA-N	408.589	3.848	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102802470	NHNQXZSEVNYXEO-YDJIHCHBSA-N	415.405	3.925	30	40	HHEB	
Cc1ccc(/N=C2/NC(=O)/C(=C/c3cn(CC(N)=O)c4ccccc34)S2)c(C)c1	107602076	XAYHJCZJOJAIBN-GRSHGNNSSA-N	404.495	3.635	30	40	HHEB	
Cc1cccnc1CN1CC(F)(F)C[C@@]2(CCCN(c3cccc(C#N)c3)C2=O)C1	306127181	FQXUDKWJSZNLKS-QFIPXVFZSA-N	410.468	3.916	30	40	HHEB	
COC(=O)/C=C1/S/C(=N\c2ccccc2)N(Cc2ccc(OC)c(OC)c2)C1=O	4699810	JVKMJUGMSLHZGM-WBCKRXDOSA-N	412.467	3.524	30	40	HHEB	
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1Cl)C1CCCCC1	5241606	CQLOXAKHFMNZFR-HYLQGWQCSA-N	412.964	3.522	30	40	HHEB	
C=CCn1nnc(NC(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)n1	10010800	PFDYBCFDHRQJAQ-CSKARUKUSA-N	400.236	3.534	30	40	HHEB	
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)Nc1cccc(Cl)c1)C(N)=O	13756898	HXPYSJJQVWEZHS-RGEXLXHISA-N	405.775	3.730	30	40	HHEB	
CCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1	13763975	VWQWOGOZJJMPPI-UHFFFAOYSA-N	410.543	3.840	30	40	HHEB	
O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1cc([N+](=O)[O-])ccc1Cl	16385758	ZLHIJBFOOCOOAR-CNHKJKLMSA-N	407.611	3.786	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015323	PVHPDDSNGKAVDL-HSZRJFAPSA-N	403.526	3.564	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(NC(C)=O)cc1	19929361	MNHAPTMMEQDKBC-UHFFFAOYSA-N	420.498	3.526	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	32635320	JKXMCXTUKVBKKL-YZSZHRGGSA-N	418.943	3.517	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C	33622427	ACKFSCDDFYEJCX-FBHDLOMBSA-N	410.390	3.760	30	40	HHEB	
COc1cc([C@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc(OC)c1OC	40111826	UKSJZKLJXLERLC-ZDUSSCGKSA-N	409.442	3.767	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	82051446	WXTWEPYEQCZEHU-YPROMPOGSA-N	424.585	3.644	30	40	HHEB	biogenic
N#CC1(C#N)[C@H](c2ccc(Br)cc2)O[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=N)O3	102788479	VEYNZJYRKHQYSN-LVFSCSRESA-N	411.259	3.958	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	169332402	CTGCQGJXOKAURK-OHHHVLHZSA-N	417.421	3.550	30	40	HHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)cc1O	409315467	IVWDEAQSNYQHMF-NSHDSACASA-N	416.275	3.966	30	40	HHEB	
C[C@H]1CCc2c(sc(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2C#N)C1	2745533	CUFHPMBNTPAGEZ-NSHDSACASA-N	411.443	3.743	30	40	HHEB	
C[C@](C#N)(NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCCC1)C1CC1	3446665	SNWGKIVNCKELFV-JOCHJYFZSA-N	410.543	3.802	30	40	HHEB	
C[C@@H]1CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)OCc2ccccc2)C[C@@H](C)O1	5025343	HJECZIZLOJKVJV-ZHALLVOQSA-N	416.481	3.594	30	40	HHEB	
CCOC(=O)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)C(F)(F)F)cc1	6052929	OUJKMSLASODJSF-UHFFFAOYSA-N	400.378	3.625	30	40	HHEB	
CCCOc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1	12418445	TZJTVAMSQOXAMQ-UHFFFAOYSA-N	406.442	3.557	30	40	HHEB	
COc1cccc(/C=C2\S/C(=N\c3cccc(Cl)c3)NC2=O)c1OCC(=O)O	15015811	VNUPCHPXYWEPRZ-NVNXTCNLSA-N	418.858	3.704	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)N1C(=O)c2ccc(C)cc2C1=O	22574632	OLMBKWFLAHMCLU-CYBMUJFWSA-N	402.903	3.909	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634343	JRFBZGZAEDVZED-HHJOPYFKSA-N	421.371	3.641	30	40	HHEB	
COc1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1	100532572	JXKQFXNUKVLITQ-FLFQWRMESA-N	415.409	3.822	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc3ccccc3n2)S/C1=N/S(=O)(=O)c1ccccc1	100895767	RSFBCEDIGLWNTP-QUUARBKMSA-N	423.519	3.916	30	40	HHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ncccn3)[C@H]2c2ccc(C)cc2)cc1	102732712	REQISZOMSJLGMP-NHFXJNLRSA-N	415.449	3.810	30	40	HHEB	
CCOC(=O)/C(Cc1nc(OCc2ccccc2)cc(OCc2ccccc2)n1)=N/O	102872970	SVLYNERYHMQETB-LGUFXXKBSA-N	421.453	3.570	30	40	HHEB	
C=CCN1c2ccc(C(=O)N[C@H]3C[C@H]4CC[C@H]3C4)cc2-c2ccccc2S1(=O)=O	106427052	MGDFPEDFUGRTSY-FTRWYGJKSA-N	408.523	3.967	30	40	HHEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2cc(Cl)ccc2O)C2=C1CCCC2=O	409064999	JYGFNYSAEGVQKJ-UHFFFAOYSA-N	415.873	3.934	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)ccc1OC	1476188	SETLCXIVWMRFBX-HXUWFJFHSA-N	405.450	3.835	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@@H]2CC(=O)[C@H]3OC[C@@H]2O3)c1=S	4538093	ATZDCMHHZHHVHZ-INWMFGNUSA-N	412.298	3.829	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)cc2OC)cc1	6351456	VHHGCHADTXNUAA-CIAFOILYSA-N	414.487	3.914	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1cccc(F)c1	8132271	JOBGWLSZEFVKFU-INIZCTEOSA-N	413.474	3.748	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)c1OC	8827567	DDZRRCSDDCREHW-SFHVURJKSA-N	424.409	3.685	30	40	HHEB	
COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c1	12348139	CARDGKGCSNEBJR-FQEVSTJZSA-N	417.465	3.747	30	40	HHEB	
Cc1sc2nc(CSCC(=O)N(CCC#N)c3ccccc3)[nH]c(=O)c2c1C	13682904	JOENIZIXZRMMNS-UHFFFAOYSA-N	412.540	3.782	30	40	HHEB	
C=C(C)Cn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1ccncc1	16788596	COJPQRIPVUCKGS-UHFFFAOYSA-N	409.515	3.964	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Nc1[nH]n(-c3ccccc3)c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])o1	18195857	GKQRZYQEMSECPQ-GOSISDBHSA-N	420.425	3.867	30	40	HHEB	
C=CCN1CCN(Cc2cccnc2)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015291	GEWGNJBRJWQQOE-VWLOTQADSA-N	412.537	3.833	30	40	HHEB	
Cc1cc(C)c2nc(NCCCNS(=O)(=O)c3ccc(F)cc3)c(C#N)cc2c1	35312838	QVSFRFSWZHNSKZ-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@H]2CCCC[C@H]2C)c1C#N	36390026	MLDPTQXFSUXVHH-XNJGSVPQSA-N	401.532	3.793	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1S(=O)(=O)N1CCCCC1	40286949	WVUNZURZTFDZPZ-UHFFFAOYSA-N	418.519	3.670	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H](CC4)[C@H]3C2=O)cc1	226696629	FGGLMAHLPJRVDT-ZZQIAPBQSA-N	411.461	3.668	30	40	HHEB	
COc1ccc(Br)cc1COC(=O)c1ccc(NC(=O)CC#N)cc1	7323032	LCGAFLOFHKUYFA-UHFFFAOYSA-N	403.232	3.667	30	40	HHEB	
O=C1/C(=C\c2ccccn2)N(CCCc2ccccc2)S(=O)(=O)c2ccccc21	8990901	FJAFYQKAXOLXFQ-HEHNFIMWSA-N	404.491	3.943	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)CCc3ccccc3)ccc21	9167056	RYMLUXWOVCLROO-UHFFFAOYSA-N	414.527	3.609	30	40	HHEB	
CN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Cl)cc1Cl	12413991	NIBMUKYQELMXOI-GIJQJNRQSA-N	417.274	3.598	30	40	HHEB	
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1/N=C/c1ccc(OC(F)F)cc1	12624524	QHXGQELZDHRIQV-AUEPDCJTSA-N	411.320	3.980	30	40	HHEB	
CN1CCc2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)c(C#N)cc2C1	13401814	XLQQQYONIFSURF-UHFFFAOYSA-N	422.432	3.571	30	40	HHEB	
C=CCn1c(=O)n2nc(Cc3ccccc3)nc2c2c3c(sc21)COC(C)(C)C3	13721810	KZIMHBXQOSMTOL-UHFFFAOYSA-N	406.511	3.734	30	40	HHEB	
O=C1/C(=C/c2ccc3c(c2)OCO3)Oc2c1ccc1c2CN(Cc2ccccn2)CO1	20648771	GUYWFXSXQPWLPS-YVNNLAQVSA-N	414.417	3.779	30	40	HHEB	
Cc1cccc(OCc2nnc(SCC(=O)[C@@H](C#N)c3nc(C)cs3)o2)c1	23326833	BYFMTNVGXPJRPA-CQSZACIVSA-N	400.485	3.691	30	40	HHEB	
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc(Cl)cc1	102861299	VDYSLVIVRNCNHD-FPUHYBSFSA-N	413.857	3.646	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccccc3Cl)n2)o1	223667506	ASHCIDFXRGZDJQ-UHFFFAOYSA-N	414.874	3.847	30	40	HHEB	
COc1ccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)ccc2O)cc1	254488228	JVKLYNSQJNELIP-UHFFFAOYSA-N	405.277	3.967	30	40	HHEB	
Cc1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)C2(C=O)c4ccccc4C3(C)c3ccccc32)c1	408728109	HVXOQEKFEBBYER-LSSDNNNWSA-N	407.469	3.919	30	40	HHEB	
Cc1ccc(NC(=O)COc2ccc(/C=N\Nc3ccc([N+](=O)[O-])cn3)cc2)cc1	408910475	KMDRIFYUAWJUFC-FMCGGJTJSA-N	405.414	3.762	30	40	HHEB	
C=CCOc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OCC	408929926	PSJRGKZFSURDMJ-NGCQHBKASA-N	411.321	3.945	30	40	HHEB	
CCOc1cc(Br)c(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OCC	409096031	JCIDMMOEFRGESH-VXLYETTFSA-N	409.240	3.996	30	40	HHEB	
N#CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)c2ccccc21	409377953	LAGFXJWZQHFRTA-UNOMPAQXSA-N	416.462	3.840	30	40	HHEB	
COc1ccccc1C(=O)Nc1ccc(OCC(=O)NC2(C#N)CCCCC2)cc1	5938411	NYFUOKQPSUWIME-UHFFFAOYSA-N	407.470	3.669	30	40	HHEB	
Cc1ccc2c(c1)CCCN2CC(=O)Nc1c(C#N)c(C)c(C)n1C[C@@H]1CCCO1	8194097	VRJLZAOQMKJBMS-FQEVSTJZSA-N	406.530	3.855	30	40	HHEB	
C=CCOc1ccc(C(=O)c2ccccc2)c(OCC(=O)NC2(C#N)CCCC2)c1	8429236	PAQHZRLGXSMSQF-UHFFFAOYSA-N	404.466	3.814	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)N3CCC[C@H]3c3ccc(OCC)cc3)cc2C1=O	12980927	SIYMXQQKWOWCJY-NRFANRHFSA-N	404.466	3.845	30	40	HHEB	
C=C(C)Cn1c(=O)n2nc(-c3ccncc3)nc2c2c3c(sc21)COC(C)(C)C3	13691773	YAWJMJXGEUTTLZ-UHFFFAOYSA-N	407.499	3.595	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2	19312928	JJZJMFMFGCKKMX-SFHVURJKSA-N	403.862	3.846	30	40	HHEB	
CCN(CC)C(=O)CCCC(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1	58245703	DBBGXRXSPDTNDR-UHFFFAOYSA-N	420.509	3.850	30	40	HHEB	
C=CCN(C(=S)Nc1ccc(OC)cc1)[C@@H]1CC(=O)N(c2ccc(CC)cc2)C1=O	101211462	FJRYPXTUUNPZGH-HXUWFJFHSA-N	423.538	3.775	30	40	HHEB	
C=CCNC(=O)CCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1	2489056	DZMIDPLRWWFHDS-UHFFFAOYSA-N	411.405	3.676	30	40	HHEB	
C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCC3	3319870	ZOTPDWJDJLDRFF-HIFRSBDPSA-N	417.600	3.920	30	40	HHEB	
C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@@H]4CCCO4)[C@@H]3c3ccccc3)ccc2O1	4114979	YTMUEDRHVNYOJV-QOEFQVSFSA-N	419.477	3.767	30	40	HHEB	
CC(C)NC(=O)c1ccccc1NC(=O)CO/N=C\c1ccc(Br)cc1	4480875	JKMWRDRFOGBPBY-NHDPSOOVSA-N	418.291	3.577	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F	5576809	MWBGPLMBQRDKKG-WOOAAIBNSA-N	416.880	3.853	30	40	HHEB	
CCOC(=O)c1ccc(/N=C2/S[C@@H](C(=O)O)CC(=O)N2Cc2cccs2)cc1	18126209	WRAVGBXHOCAZCI-FZFLATATSA-N	418.496	3.531	30	40	HHEB	
N#Cc1cccc(C(=O)Nc2cc(NC(=O)c3ccc4c(c3)OCO4)ccc2F)c1	27720714	RRHUXIBDRDJSMQ-UHFFFAOYSA-N	403.369	3.931	30	40	HHEB	
C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc3c(c2)OCO3)c1=O	28539010	HBVRBIOSASWGMI-UHFFFAOYSA-N	424.482	3.598	30	40	HHEB	
CCOc1cc(/C=C2/CN(C)C/C(=C\c3ccc(O)c(OCC)c3)C2=O)ccc1O	33761623	PBMBUAWFGIFNPL-OMYAATJGSA-N	409.482	3.877	30	40	HHEB	
N#Cc1ccc(CN2C[C@@H]3C[C@H]2C(=O)N(Cc2ccccn2)c2ccccc2O3)cc1	96111852	PJIRUSBAHWNBSF-GMAHTHKFSA-N	410.477	3.522	30	40	HHEB	biogenic,in-vitro
O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(Cl)cc1	102533729	UXPDKWNZCWKJFM-FPUHYBSFSA-N	413.857	3.646	30	40	HHEB	
O=C(NCCCOCC(F)(F)F)c1cnn(-c2ccccc2F)c1C(F)(F)F	195540298	CXHCHQORGVKOBO-UHFFFAOYSA-N	413.293	3.729	30	40	HHEB	
CCc1ccccc1/N=C1\S/C(=C/c2ccc(OCC(N)=O)cc2)C(=O)N1CC	408916354	WOJIYPOWKFZHIB-XFKFKZEQSA-N	409.511	3.737	30	40	HHEB	
N#Cc1cnc(Nc2cccc([C@H]3CCCN3CCOCc3ccccc3)n2)s1	585294397	QNTONSPEEZHLMR-HXUWFJFHSA-N	405.527	4.507	30	40	HHEB	
C[C@@H](SCc1nc2sc3c(c2c(=O)[nH]1)CCCC3)C(=O)Nc1cccc(C#N)c1	3451819	JVAPMWKVUSUJCZ-GFCCVEGCSA-N	424.551	3.995	30	40	HHEB	
C/C(=N\NC(=N)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O)c1ccc(Cl)cc1	4131313	NNYHHEPKJJVAOL-IMQYADFFSA-N	418.881	3.793	30	40	HHEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)c1	12527185	VZSQDKLHQLITGH-UHFFFAOYSA-N	420.494	3.874	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C(\NCCc1c[nH]c2ccc(F)cc12)Nc1nc(C)cc(C)n1	14730255	VKTMGCYSOVKHRQ-CYBMUJFWSA-N	410.497	3.887	30	40	HHEB	
Cc1nc(SCc2cc(=O)n3cc(Br)ccc3n2)c(C#N)c(C)c1C	16048209	BTDAHCYFTROTOW-UHFFFAOYSA-N	415.316	3.941	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccs2)cc1Cl	20233941	BGZHNOSXFNRKRP-QGZVFWFLSA-N	420.918	3.550	30	40	HHEB	
N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SC[C@@H]3CCCO3)CC2)cc1	24527479	SNMHQGRGNMRASZ-NRFANRHFSA-N	421.566	3.787	30	40	HHEB	
OC/C(I)=C\[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	97949861	WJEAGGFJUHJNFN-REJIZHKJSA-N	401.994	3.766	30	40	HHEB	
CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cccc(OC)c3)S2)c1	100248503	QGPVBOLNRLRVIC-MLSMKVKPSA-N	413.499	3.684	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1	102881070	MHHHGIKVIFNUMC-NHFXJNLRSA-N	415.405	3.612	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OCC)cc1	224604059	CMIWNOLSWVZXDP-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(F)c1	225115393	APPRPMRZZZZQDE-UHFFFAOYSA-N	413.854	3.656	30	40	HHEB	
Cc1ccc(N=C[C@@H]2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)c1	408535234	NGZQVOCXVUAULC-OAHLLOKOSA-N	403.360	3.924	30	40	HHEB	
COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1430132	LALQTMLARQLMOK-RBUKOAKNSA-N	420.509	3.897	30	40	HHEB	
CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(C(=O)O)cc3)nc2C1	3248499	SXCGXYOUUSELOX-UHFFFAOYSA-N	409.467	3.537	30	40	HHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)NC2=O)ccc1O[C@H](C)C(=O)O	4694887	RXCHOIAAGYZNDG-VBEHJTROSA-N	412.467	3.747	30	40	HHEB	
COc1ccc2c(CCN/C(=N\C(=O)C(C)(C)C)Nc3nc(C)cc(C)n3)c[nH]c2c1	5274256	WHSLNAUCKBUBLS-UHFFFAOYSA-N	422.533	3.756	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCc3sccc3[C@H]2C)n(C[C@@H]2CCCO2)c1C	8325486	BAACHMRUPFCKMX-SJORKVTESA-N	412.559	3.775	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc([N+](=O)[O-])cc1	9009075	MFDUVPCDTPNNLW-IBGZPJMESA-N	401.378	3.773	30	40	HHEB	
C[C@H](OC(=O)c1csc(NCc2ccccc2)n1)C(=O)NC1(C#N)CCCCC1	14199214	JVGOQNIIRAHSQS-HNNXBMFYSA-N	412.515	3.643	30	40	HHEB	
CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1ccccc1F	14944753	VQLUNLWKGFGGOT-CKNLXJGOSA-N	413.470	3.681	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@H]3COc4ccccc4O3)c2)c1	24990202	LLXWGZSYWNKDPV-HSZRJFAPSA-N	413.429	3.652	30	40	HHEB	
O=C(/C(=C\N1CCCCCC1)c1nnnn1-c1ccccc1)C(Cl)(Cl)Cl	35189338	ZXMQGVFPOSDQPX-WYMLVPIESA-N	414.724	3.819	30	40	HHEB	
COc1cc([C@@H](C)NC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc(OC)c1OC	40111827	UKSJZKLJXLERLC-CYBMUJFWSA-N	409.442	3.767	30	40	HHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl	408804875	BWSSGRHBWCKTFI-SFQUDFHCSA-N	408.841	3.581	30	40	HHEB	
CC(=O)/C(=C\n1c(S)nc2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(Cl)cc1	1637579	RLXAGWFLYFSOQD-NTEUORMPSA-N	416.846	3.955	30	40	HHEB	
CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](C)CC2=O)N1	4386908	XATFPUGWZQIHDC-MCMMXHMISA-N	403.482	3.948	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1	4422796	YGFAFLFPJXGZFC-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	5576802	PKFFKWUVHJRHLQ-WOOAAIBNSA-N	416.880	3.853	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	6406279	UOLIKBJHMRSSJQ-ICSRJNTNSA-N	422.437	3.661	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2C)C1=O	8571246	RXHTWVOELGMUEZ-HMMYKYKNSA-N	410.429	3.827	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1	8740967	FNIVNFGWIUFXIN-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
C=CCN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)c1nc(-c2ccccc2)cs1	14724023	QAFICRVBGFNMQH-ROUUACIJSA-N	421.522	3.670	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccn4)nn32)cc1	18198606	NEDMBSLMSXXVJF-HXUWFJFHSA-N	419.510	3.996	30	40	HHEB	
O=C1Nc2ccccc2/C1=N/C(=N\C1=NC2=Nc3ccccc3C2=N1)Nc1ccccc1	18222641	PUJLKCWBXWGVKJ-UHFFFAOYSA-N	417.432	3.798	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCC2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	19015264	CHYJTEJLGUCXPA-HSZRJFAPSA-N	403.526	3.564	30	40	HHEB	
COc1ccc(/C=C2/CN(C)C/C(=C\c3ccc(OC)c(OC)c3)C2=O)cc1OC	19690913	LBPQIXCPSBVRDA-OMYAATJGSA-N	409.482	3.703	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(C)o1	19938535	CNRUAAMVDCNHHX-FQEVSTJZSA-N	412.486	3.517	30	40	HHEB	
N#Cc1c(NCCO)nc(NCc2ccccc2)c2c1CCN(Cc1ccccc1)C2	24983726	PPCKVFYTPXMPAJ-UHFFFAOYSA-N	413.525	3.528	30	40	HHEB	
N#Cc1nc(-c2ccc(F)cc2)oc1S(=O)(=O)c1ccc(Br)cc1	27663264	KEFPVHUDIHTSGU-UHFFFAOYSA-N	407.220	3.948	30	40	HHEB	
COc1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1SCC(=O)O	58161421	FWANKBDGFYFHMY-FNORWQNLSA-N	418.467	3.794	30	40	HHEB	
Cc1oc(-n2c(C)cc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)c(C#N)c1C	112265340	AZXRBSUHPYGOGA-ZDHBMVBASA-N	416.481	3.707	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N2c3cccc4cccc(c34)S2(=O)=O)cc1	408621548	SODVGAOIJCIWNV-OAHLLOKOSA-N	408.479	3.941	30	40	HHEB	
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C1=O	409049245	VVRLKOPINHRPRY-NTEUORMPSA-N	410.289	3.914	30	40	HHEB	
Cc1nn(C)cc1C(=O)C1=C(C(F)(F)F)Nc2ncnn2[C@H]1c1ccc(Cl)cc1	2731630	KMPHSWIXNNAQBQ-AWEZNQCLSA-N	422.798	3.688	30	40	HHEB	
CCCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	5431751	AQMHGELKAWRKFI-XDHOZWIPSA-N	411.321	3.859	30	40	HHEB	
COc1ccc(/C=C2\Oc3cc(OC(=O)N(C)C)cc(C)c3C2=O)c(OC)c1OC	6755008	ILDDNSNPCZVLHI-YVLHZVERSA-N	413.426	3.697	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1)c1ccc(Cl)s1	8355475	KUGOITDNDRRTHB-UHFFFAOYSA-N	411.936	3.905	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(F)cc2)cc1OC	8970167	HDWHUKHLXXLNLN-IVZQSRNASA-N	420.444	3.850	30	40	HHEB	
CCNC(=S)N/N=C/c1ccc(OCc2cccc(F)c2)c(Br)c1	33776325	UKVJUBJBNDVCEV-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
Cc1ccccc1NC(=O)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	35311294	YPTAJOBZFNUDJI-UHFFFAOYSA-N	403.442	3.767	30	40	HHEB	
CC[C@@H](C)NC(=O)[C@@H]1C[C@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	58263808	HNDPMLFETDRIHF-WSTZPKSXSA-N	410.562	3.626	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	100201736	CTGCQGJXOKAURK-NGGCMPQNSA-N	417.421	3.550	30	40	HHEB	
COc1ccc(N2C(=O)C[C@H](Sc3nc4c(cc3C#N)C[C@@H](C)CC4)C2=O)cc1	100631605	WCECIMGLNDZTIE-DJJJIMSYSA-N	407.495	3.511	30	40	HHEB	
COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c1C	408751307	YZTKOHOLXGMRSU-FBHDLOMBSA-N	410.390	3.760	30	40	HHEB	
CCc1ccc(N2C(=O)/C(=C/c3cn(CC#N)c4ccccc34)C(=O)NC2=S)cc1	409375895	QNTDRGGMAIIDMK-CPNJWEJPSA-N	414.490	3.559	30	40	HHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC	409406454	QRUIBOXOZXQYHQ-UHFFFAOYSA-N	415.449	3.972	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc2c(c1)OCO2	815774	PTSGEBKUSHICCU-VYAXVDJTSA-N	406.438	3.646	30	40	HHEB	
COc1ccc(/C=N\N2CCN(c3ccccn3)CC2)cc1OCc1ccccc1	4482701	OCGGKTXWDVQFMT-ITYLOYPMSA-N	402.498	3.825	30	40	HHEB	
COc1ccc(CCNC(=O)CSc2nc3c(C)cccc3cc2C#N)cc1OC	4849033	KGRDYISNHCYWBY-UHFFFAOYSA-N	421.522	3.883	30	40	HHEB	
CC(=O)C1=C2Nc3ccccc3N2C(=O)[C@H](NC(=O)c2ccccc2)[C@@H]1c1ccccc1	9644733	FBDGJYLEOZOVLA-DHIUTWEWSA-N	423.472	3.842	30	40	HHEB	
CCOC(=O)Nc1cc(NC/C(=N\O)c2ccc3ccccc3c2)c([N+](=O)[O-])c(N)n1	16941275	JZAWZILKGUBVDZ-PCLIKHOPSA-N	424.417	3.584	30	40	HHEB	
C=CCNC(=S)Nc1sc2c(c1C(=O)OCC)CCN(Cc1ccccc1)C2	20219695	RVBYWEFZVXQPOJ-UHFFFAOYSA-N	415.584	3.956	30	40	HHEB	biogenic
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634675	RVFQRXTUWNZVLS-DBOZTHHTSA-N	421.371	3.785	30	40	HHEB	
N#CC1(c2ccccc2)CCN(C(=O)c2cnc(O[C@H]3CCOC3)c(Cl)c2)CC1	244909712	ASJQSGMZGBSEKH-SFHVURJKSA-N	411.889	3.600	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OC	409054852	ODEFMFJHJFCHAN-ZROIWOOFSA-N	410.289	3.914	30	40	HHEB	
COc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3)c(C#N)c2=O)cc1	409193224	FTUUXBONLRONJC-WCIBSUBMSA-N	407.813	3.635	30	40	HHEB	
O=S(=O)(c1ccc(/N=C/c2cc(Br)ccc2O)cc1)N1CCCC1	953765	PPVXGJXLCVFKEA-XDHOZWIPSA-N	409.305	3.690	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1	4008728	WYPURTSDVYYXOB-JOCHJYFZSA-N	414.465	3.896	30	40	HHEB	
CCOc1ccccc1Nc1nnc(SCC(=O)N[C@@](C)(C#N)C2CC2)s1	4843435	GLHAENZTVUDSPY-SFHVURJKSA-N	403.533	3.581	30	40	HHEB	
CC(=O)N1CCc2c(sc(NC(=O)CSc3ccc(Cl)cc3)c2C#N)C1	5191629	IPUMRUZTAFTRQV-UHFFFAOYSA-N	405.932	3.909	30	40	HHEB	
CCN(Cc1ccc2c(c1)OCCO2)C(=O)CSc1nc(C)c(C)c(C)c1C#N	7097364	XJUWMSAEJPPRNG-UHFFFAOYSA-N	411.527	3.791	30	40	HHEB	
O=C(/C=C/c1cccc2ccccc12)c1ccc(S(=O)(=O)N2CCOCC2)cc1	12793582	SATCQDJTIQPQBS-JLHYYAGUSA-N	407.491	3.757	30	40	HHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccccc3C(N)=O)c(C)c12	12895155	MEAVDYWGLMHQKN-UHFFFAOYSA-N	420.465	3.645	30	40	HHEB	biogenic
O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F	19944040	IXFBHOWMXIPHFE-GOSISDBHSA-N	417.820	3.922	30	40	HHEB	
CSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc2c(c1)OCO2	32655361	ZSAGRQPRPBPIMC-HNNXBMFYSA-N	410.499	3.710	30	40	HHEB	
CC(C)n1cnc2c(-c3ccccc3)cn(CC(=O)Nc3cccc(C#N)c3)c2c1=O	65113615	HZSKSIBBLRLHBT-UHFFFAOYSA-N	411.465	3.956	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccco2)cc1	102874411	DWVYQGZDSJPKGS-HVESIFNPSA-N	410.451	3.988	30	40	HHEB	
CCOC(=O)[C@]1(CCC#N)CCCC/C1=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104098562	NCODQPOCODSRBN-RWZYYMRUSA-N	403.395	3.698	30	40	HHEB	
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc(Cl)ccc1C)S(C)(=O)=O	220714248	RCZIXCOJIUODOH-GOSISDBHSA-N	419.934	3.898	30	40	HHEB	
COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)c(C#N)cc2c1	1354641	ZHKWKEBBGLMSNO-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)o3)S2)cc1Cl	4694914	GSBSJCVMKBKTQH-WJDWOHSUSA-N	403.891	3.970	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1	6477234	UQUDBRRQJRLSNY-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
O=S(=O)(/N=C(/Cl)c1ccccc1)c1ccc(I)cc1	16771372	IOJNZJBJYWJNMT-DTQAZKPQSA-N	405.644	3.666	30	40	HHEB	
CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N(C)C1CCN(C)CC1	25326283	UPFGXAHVLZZXMX-LFVJCYFKSA-N	420.863	3.673	30	40	HHEB	
CCOc1ccc(S(=O)(=O)/N=C(\O)COc2cccc(OCC(C)C)c2)cc1	89991184	KQGODUGDTOOETI-UHFFFAOYSA-N	407.488	3.844	30	40	HHEB	
CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	137582729	AVIXOVHIYMFHQP-PUVSGCPBSA-N	417.527	3.703	30	40	HHEB	
N#Cc1cccc(NC(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)c1	226008458	NHSVIPIQFLFXPV-UHFFFAOYSA-N	415.490	3.659	30	40	HHEB	
COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	409070140	XQSPHBVPEVPLMU-UFFVCSGVSA-N	410.346	3.540	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)CC(=O)N2c1ccccc1C(=O)O	2288877	OOYKPMWRVVHZCO-INIZCTEOSA-N	406.394	3.821	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccccc1C	2352987	DAIUHEAEBQNTAS-UHFFFAOYSA-N	408.483	3.899	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)Cc1c(Cl)cccc1Cl	5667902	JPAYVIMBTOQYOK-UHFFFAOYSA-N	413.282	3.971	30	40	HHEB	
N#Cc1ccccc1OCC(=O)Nc1nc(-c2ccc3c(c2)CCC(=O)N3)cs1	7036882	VTLZDFIVNGVYQG-UHFFFAOYSA-N	404.451	3.584	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1	20065835	RVFVSUJONUYXQZ-NRFANRHFSA-N	408.498	3.615	30	40	HHEB	
Cc1ccc([C@@H](C)NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1C	31619517	JGJDAHZXZHTXJW-MRXNPFEDSA-N	418.522	3.895	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cc3ccccc3s2)nn(-c2ccccc2)c1N	40068550	XNKXQIUBCDIGSH-UHFFFAOYSA-N	401.495	3.903	30	40	HHEB	
C=CCNC(=O)[C@@H]1Cc2cn(Cc3ccncc3)c3cccc(c23)[C@H](CC(C)C)N1	49171609	GHANWJWQSAOOSQ-VXKWHMMOSA-N	402.542	3.988	30	40	HHEB	biogenic,in-vitro
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1	52129702	HBOLBLBDZJWYAL-UHFFFAOYSA-N	405.241	3.736	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN(C)C)cc1	102729629	SQEJXHDTOOUEBG-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
C=CCOc1ccc(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)cc1	222656911	OBAVGZABXGFXEG-UHFFFAOYSA-N	406.479	3.575	30	40	HHEB	
COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(Cl)c1OCC(=O)O	409088233	KKJDFAZKAOBOQL-GEVRCRHISA-N	403.744	3.672	30	40	HHEB	
Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1NC(=O)c1ccccc1	409214349	XOIZFHLBXIGCCU-CIAFOILYSA-N	422.401	3.751	30	40	HHEB	
CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(O)c(OC)c2)c1	1478999	PXFMAXXTWIDWCZ-RGVLZGJSSA-N	400.460	3.611	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(OC)c1OC	4189475	IPBSQTWWNGINBA-NQZBTDCJSA-N	422.481	3.935	30	40	HHEB	
CN(C)c1nc(N/N=C/c2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1	4474092	IJHKUTVJYYIJQT-UFFVCSGVSA-N	401.833	3.625	30	40	HHEB	
O=C(OCC#CCSc1nc2ccccc2s1)C1=C[C@H]2C=CC=C[C@H]2OC1=O	4501883	XHQSQEUZFMRFBY-RHSMWYFYSA-N	409.488	3.529	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1ccc(OC)cc1	5209014	DTQVTXFYJNALHP-UHFFFAOYSA-N	420.538	3.817	30	40	HHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCN(C)C)c1	6621789	MWLJJEHEEZUOFG-HOGKFDNTSA-N	420.509	3.625	30	40	HHEB	
O=C1CCc2cc(S(=O)(=O)Nc3cccc(C#Cc4ccccc4)c3)ccc2N1	12585208	SVRDKIOBFLHDDJ-UHFFFAOYSA-N	402.475	3.772	30	40	HHEB	
N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2F)sc2c(O)cc(=O)[nH]c12	13990375	TVSMTDYAOSUDBW-UHFFFAOYSA-N	409.851	3.690	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1	19938547	RCICREQAZZWWCW-QFIPXVFZSA-N	420.509	3.781	30	40	HHEB	
C#CCOc1ccc(CN2C[C@@H]3CCC[C@](O)(c4ccc(C)cn4)[C@H]3C2)cc1OC	36740045	ZFJGSNFRBQEIEP-STWLZBDKSA-N	406.526	3.530	30	40	HHEB	
CC(=O)c1cccc(OC/C(O)=N/S(=O)(=O)c2cc(Cl)sc2Cl)c1	83862094	BMVIMVYQCNZBFS-UHFFFAOYSA-N	408.284	3.982	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	104182414	KCQRCUASVFUAIC-LFVOPCPISA-N	405.841	3.752	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1ccc(OC)c(C)c1	224656356	GBOSVFBMSXHAIC-UHFFFAOYSA-N	409.891	3.825	30	40	HHEB	
COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385354	WOODGJWLHZYDME-OEAKJJBVSA-N	400.394	3.863	30	40	HHEB	
COC(=O)/C=C1/S/C(=N/Cc2ccccc2)N(CCc2c[nH]c3ccccc23)C1=O	5274638	GUWRBZNDTJMLID-OYPKHVMMSA-N	419.506	3.899	30	40	HHEB	
CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N(C)C)cc1	5923790	UPZUXTKMTUWXTE-QGZVFWFLSA-N	410.543	3.903	30	40	HHEB	
COc1ccccc1/N=C1/NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S1	7276501	ALFLIAAHXMULFH-BOPFTXTBSA-N	400.456	3.613	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(F)cc3)c2c1	8023748	ZHOSXXXUAUNEII-OAQYLSRUSA-N	408.429	3.843	30	40	HHEB	
CCOc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccco4)CC3)o2)cc1	12418725	XQOWRVOAECYAIQ-JXMROGBWSA-N	418.453	3.671	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(F)cc1	20134146	HISSELCRWVMJMN-HXUWFJFHSA-N	408.429	3.712	30	40	HHEB	
CCOC(=O)C1=C(C)Nc2ccccc2N=C1/N=C(\O)[C@H]1COc2ccccc2O1	58403044	OBZMQYMEKHXHIH-GOSISDBHSA-N	407.426	3.776	30	40	HHEB	
O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	59340535	AGCUFKNHQDVTAD-UHFFFAOYSA-N	400.027	3.860	30	40	HHEB	in-vitro
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12	61999332	NMKXSEUZYRAJBJ-CFXNPWLASA-N	419.569	3.994	30	40	HHEB	biogenic
COc1ccc2[nH]cc(CCN3C(=O)/C(=C\C(=O)O)S/C3=N/c3ccccc3)c2c1	101379847	LEFNWXHJAFFTTR-DBPHPPTCSA-N	421.478	3.951	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1)C1CCCCC1	102667474	MFIBFXQBWYXXGR-XSAFGROZSA-N	412.964	3.522	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	222262549	CELONTQVWDTBAW-ANZRZMEYSA-N	405.410	3.694	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@H]1S(=O)(=O)c1ccc(Cl)cc1	242722849	XXBYXBGOILPLRX-VAMGGRTRSA-N	405.903	3.835	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCCCCC3)c3ccccc23)C1=O	409135687	ZPSHYXMGYKHJJG-ZHZULCJRSA-N	421.522	3.713	30	40	HHEB	
N#Cc1nc(CC(=O)/C=C/c2ccccc2)c(CC(=O)/C=C/c2ccccc2)nc1C#N	1588977	TTXYRZMNNLBZJX-PHEQNACWSA-N	418.456	3.870	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2)cc1	4311848	IDSKRDRAAXFECX-OAQYLSRUSA-N	408.498	3.615	30	40	HHEB	
COc1cc(/C=N/n2cnnc2)cc(Cl)c1OCCOc1ccc(C)c(C)c1	4551314	HRTJIGDCSORBRU-BHGWPJFGSA-N	400.866	3.897	30	40	HHEB	
CCN(CC(=O)Nc1cccc(C#N)c1)CC(=O)Nc1cc(Cl)ccc1Cl	6882086	RDSJUDCYOWOEFQ-UHFFFAOYSA-N	405.285	3.764	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1	8346015	BUUKSFSDYNCLQG-MRXNPFEDSA-N	415.490	3.972	30	40	HHEB	
CC(C)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	15580439	WRRMNRKNOZVQDP-UHFFFAOYSA-N	411.527	3.721	30	40	HHEB	
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@@H]1c1cccc(Cl)c1Cl	34059804	IVCOGJGSSDCCEZ-MRXNPFEDSA-N	409.269	3.858	30	40	HHEB	in-vitro
C=CCOc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)c1	65749673	FRSMLNWMRCGCEM-GOSISDBHSA-N	414.527	3.599	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)c1	102523594	SECHBYVDDGOTOA-MRJHHRETSA-N	400.434	3.712	30	40	HHEB	
Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)no1	102729159	ZEOCEWCWBYHKAH-GHNGSUTGSA-N	423.356	3.657	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(N(C)C)cc1	102800489	RVJDXSPBZSXHFU-MRJHHRETSA-N	408.498	3.519	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCCC)cc1)S(=O)(=O)c1ccc(Cl)cc1	224482180	XKEUPHKQJBOYJB-UHFFFAOYSA-N	406.935	3.857	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	226668910	PMMUZWPMXGIBDA-PBKXMZNWSA-N	423.472	3.524	30	40	HHEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(OC)cc2)cc1	408567623	HAHVJMVEXYSVPJ-HXUWFJFHSA-N	424.482	3.706	30	40	HHEB	
N#Cc1cc2c(nc1N1CCC(COc3cccc(C(F)(F)F)n3)CC1)CCOC2	585534199	XKOZIJDDEJUGCK-UHFFFAOYSA-N	418.419	3.735	30	40	HHEB	
Cc1ccc(-n2cnc3c(N/N=C4\SCC(=O)N4c4ccccc4)ncnc32)cc1	1642612	YNRRSQXTOLYURT-QLYXXIJNSA-N	415.482	3.587	30	40	HHEB	
Cc1cc(SCC(=O)Nc2sccc2C(N)=O)n2c(nc3ccccc32)c1C#N	8718324	UDZZFXFGMJXNHP-UHFFFAOYSA-N	421.507	3.559	30	40	HHEB	
CCc1c(C)sc2nc(Sc3ccc(C#N)cn3)n(C[C@@H]3CCCO3)c(=O)c12	12522649	WNTBHYSVDMSKNE-AWEZNQCLSA-N	412.540	3.926	30	40	HHEB	
C=CCN(C(=O)/C=C/c1cn(Cc2ccccc2)nn1)c1nc2c(s1)CCCC2	15609736	OHDQVPYFKIMFJM-OUKQBFOZSA-N	405.527	3.894	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(F)cc2)cc1	16700795	XEIMHEJFFVOURG-FQEVSTJZSA-N	413.445	3.839	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1	20189049	FSIRCGYXCXUTQV-OAQYLSRUSA-N	424.472	3.530	30	40	HHEB	
Cc1cc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)no1	20575819	SXASNKXGJQJDNT-DHDCSXOGSA-N	419.459	3.670	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1C	32634281	HKLKAXSJZXHCQJ-XSAFGROZSA-N	414.980	3.686	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1S(=O)(=O)N(C)C	40266672	USXVJIKVDODYKS-UHFFFAOYSA-N	420.878	3.631	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1	218358680	CAECGPPQYXRPLD-BJLQDIEVSA-N	403.887	3.661	30	40	HHEB	
COC(=O)c1ccc(CSc2nc(N)c(C#N)c(Cc3ccc(Cl)cc3)n2)o1	223669461	GXSSRBJSGUBWBA-UHFFFAOYSA-N	414.874	3.847	30	40	HHEB	
CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(Cl)cc1	225949009	KXVHCLOAESGKEO-SFHVURJKSA-N	417.918	3.514	30	40	HHEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OCC	409244580	FVBUISNEYDOVHL-GXDHUFHOSA-N	409.280	3.715	30	40	HHEB	
CCOc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)OC)cc3)S2)cc1	4544514	KPFXLHDMABNYSY-LDADJPATSA-N	412.467	3.529	30	40	HHEB	
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)o1	16233129	JUNJHQYKPLNKHM-ZYRHBWTNSA-N	413.499	3.526	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccnc2)s1	102741126	KQTUULPGSMXBOG-MRPLLJTBSA-N	412.496	3.744	30	40	HHEB	
COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccccn2)cc1OC	103527056	ZDVZNGMFKKFHRR-AGGMBTAESA-N	416.433	3.725	30	40	HHEB	
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)C[C@@H](C)O1	226362831	YIYXSRWSOOPDTH-GASCZTMLSA-N	404.426	3.723	30	40	HHEB	
CC/N=C1/S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C(=O)N1CC	408928583	CLCYJMONFRXQSQ-GDVPXNOZSA-N	417.314	3.857	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N[C@@H]1CCCC[C@@H]1C	409338313	HQQZOKNPSDGYCG-FUHWJXTLSA-N	400.548	3.830	30	40	HHEB	
C=CCn1c(S[C@@H](C(=O)NC(=O)NC)c2ccccc2)nnc1C1CCCCC1	6586709	UKIPHYIYXGUYJV-QGZVFWFLSA-N	413.547	3.801	30	40	HHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccccc1OC	6760634	RNIHDEGJGXUDGA-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OC)c(OC)c3)ccc21	8958789	OTFZKVVUOJSBBL-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3cccc(C)c3)ccc21	9167266	SYKUJPCFCHTWKH-UHFFFAOYSA-N	414.527	3.875	30	40	HHEB	
C=CCn1c(C)cc(-c2csc(NC(=O)c3ccc(OCC(N)=O)cc3)n2)c1C	10256436	KWDQPGYMIRZCOE-UHFFFAOYSA-N	410.499	3.531	30	40	HHEB	
CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)S(=O)(=O)c1cccc(C#N)c1	10624071	OVEHJCPSSTXPRQ-UHFFFAOYSA-N	416.890	3.861	30	40	HHEB	
C=CCNS(=O)(=O)c1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)ccc1Cl	13110177	DUTQVGJKQSKWNC-UHFFFAOYSA-N	422.978	3.751	30	40	HHEB	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(Cl)cc3)CC(=O)N2C)cc1	13423908	BFMMORNCIMBGPN-BWORXHKJSA-N	403.891	3.939	30	40	HHEB	
N#Cc1cccc(CN2C[C@H](O)C[C@H]2c2nc(Cc3ccc(F)cc3Cl)no2)c1	15675092	LCDXQOAUYBOQJO-MJGOQNOKSA-N	412.852	3.632	30	40	HHEB	biogenic,in-vitro
C=CCc1ccccc1OCc1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)o1	27983973	OPPLTFQFHNZRKM-UHFFFAOYSA-N	420.465	3.778	30	40	HHEB	
CC(C)(C)OC(=O)N1CC[C@@](O)(C#Cc2ccccc2)[C@@H](NCc2ccccc2)C1	95951399	JFXGPLVYMSYVOG-DHLKQENFSA-N	406.526	3.568	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccccc1	224473792	CBFVUGVYILKEKJ-LJQANCHMSA-N	412.555	3.936	30	40	HHEB	
COc1ccc(/C(=N/OC(C)=O)c2nccc3cc(OC)c(OC)cc23)cc1OC	2202541	UHXOXKHDVXSWTO-FLFQWRMESA-N	410.426	3.585	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccs1	4035867	DOEVIDRSAFGRKU-HXUWFJFHSA-N	420.494	3.958	30	40	HHEB	
CCOc1ccc(NC(=O)[C@H](C)Sc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc1	8844193	XVDIDHMHXSNACA-AWEZNQCLSA-N	420.494	3.827	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1	9430276	QJIUIIHOJHPTEO-KSSFIOAISA-N	424.884	3.824	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)cc2)c1	20150011	XXBZKGLGKONJFY-OAQYLSRUSA-N	408.498	3.534	30	40	HHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)c1ccc2c(c1)OCO2	103009827	ZZPVTURHNVMJLD-UHFFFAOYSA-N	418.515	3.807	30	40	HHEB	
N#CCc1ccc(NC(=O)c2cn3c4c(cc(Br)cc4c2=O)CC3)cc1	226094071	ZORYVBCDNSUDKW-UHFFFAOYSA-N	408.255	3.638	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	409147507	ZRSIAORXLQKFGF-HHIGOXTDSA-N	423.428	3.821	30	40	HHEB	
CCOc1ccc(/C=C\c2c(C(=O)O)nn(-c3cccc(C)c3)c(=O)c2C#N)cc1	409196531	OWRBPNSMWIEQTE-XFXZXTDPSA-N	401.422	3.680	30	40	HHEB	
C[C@H](Oc1cccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c1)C(=O)O	1531383609	OEIZAOJTTVNLPB-JZCUADNKSA-N	413.433	3.798	30	40	HHEB	
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)ccc1O	677892	SIKVHNWRWQWVEE-QGZVFWFLSA-N	418.243	3.652	30	40	HHEB	
CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12	2250180	TVRRMDARQVXNAB-VULFUBBASA-N	400.486	3.887	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCc2cnc[nH]2)[C@H]1c1ccc(F)cc1)c1ccc(F)cc1	4626065	SZHMYDSQOYABIE-IBGZPJMESA-N	409.392	3.509	30	40	HHEB	
COc1ccc(/C=C2\Oc3cc(OCCN4CCCC[C@H]4CCO)ccc3C2=O)cc1	11865137	RJOJYNCFEONWSD-UZXDDYOISA-N	423.509	3.927	30	40	HHEB	
COc1ccc(C(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1OC	35291531	KTUNBPNLTJXYAD-UHFFFAOYSA-N	404.470	3.582	30	40	HHEB	
COc1ccc(Nc2nc3c(c(=O)[nH]2)C(=O)[C@H](C#N)[C@@H](c2ccc(Cl)cc2)N3)cc1	102330961	FSKXIBGIJJMARP-NVXWUHKLSA-N	421.844	3.665	30	40	HHEB	
COc1ccc(OC)c([C@@]2(O)CS/C(=N/c3cccnc3)N2Cc2ccco2)c1	102588309	HVCZYYJRZFUQRZ-ZEZKVYLTSA-N	411.483	3.774	30	40	HHEB	
CN1CCCCC/C1=N\S(=O)(=O)c1cccc(NC(=O)/C=C/c2ccco2)c1	102783927	QUHHMIZDGUOVAM-FFOBMVCGSA-N	401.488	3.525	30	40	HHEB	
C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc3ccccc3c2)cc1	219701032	KKJOHJZYUCMZCT-UHFFFAOYSA-N	410.495	3.664	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	408702529	HRFRZFVWYAEXAA-FQEVSTJZSA-N	424.453	3.988	30	40	HHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O	409279048	GHMASHLFTDTDRF-UHFFFAOYSA-N	416.275	3.708	30	40	HHEB	
CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12	2193387	SAUXHLXHAJGJDU-VULFUBBASA-N	400.486	3.825	30	40	HHEB	
COC(=O)C(=O)C1=C(c2ccc(Cl)cc2)N(C)C(=O)N[C@@H]1c1ccc(Cl)cc1	3348748	CSJSTQGUZVRIQH-MRXNPFEDSA-N	419.264	3.843	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1cccc(OC)c1	5477698	IRVQADNFIBWJMY-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
COC(=O)c1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)c2ccc(Cl)cc2)cc1	6052571	PVVYUTPYPHRHPN-KRWDZBQOSA-N	400.887	3.802	30	40	HHEB	
CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)NC2=O)cc1	7883249	MENUNSIJJHJVQI-INIZCTEOSA-N	403.891	3.987	30	40	HHEB	
COc1ccccc1N(CCC#N)C(=O)CSc1nc2ncc(Cl)cc2[nH]1	8496093	BCDNOISHDIIGBD-UHFFFAOYSA-N	401.879	3.659	30	40	HHEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NC[C@@H]3CCCN3CC)c(C)c12	8764887	JDICKYOKQGYCEM-SFHVURJKSA-N	412.530	3.508	30	40	HHEB	biogenic
N#Cc1ccc(NC(=O)CN(CC(=O)Nc2ccc(C#N)cc2)C2CCCCC2)cc1	9114382	YMTRDRHIYYRJCX-UHFFFAOYSA-N	415.497	3.642	30	40	HHEB	
CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O	20624678	OZZUFNIIXVLZAK-ZDLGFXPLSA-N	413.470	3.876	30	40	HHEB	
Cn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccc(C(C)(C)C)cc1	40127464	UJLSCYICEAPWFJ-UHFFFAOYSA-N	419.514	3.692	30	40	HHEB	
N#Cc1cccc(NC(=O)CN2CCCC[C@H]2c2nnc(-c3ccccc3F)o2)c1	583621434	JWFSUUKCQYLOLM-IBGZPJMESA-N	405.433	3.913	30	40	HHEB	
C=CCn1c(SCC(=O)N(C)CC(=O)Nc2ccc(F)cc2)nc2ccccc21	4492839	RNTVNQZOPFQYNK-UHFFFAOYSA-N	412.490	3.551	30	40	HHEB	
CCOC(=O)NC(O/N=C(\N)c1ccc(Cl)cc1)(C(F)(F)F)C(F)(F)F	4853902	IPLXLPWFCDSHPS-UHFFFAOYSA-N	407.698	3.544	30	40	HHEB	
C/C(=N/N=C1\NC(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S1)c1cccs1	5624651	UOJRZGJIUWEXEB-YYLUKMIBSA-N	406.920	3.742	30	40	HHEB	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccccc2C(F)(F)F)NC1=O	12995484	WIXFLYVHMXWEQW-HNNXBMFYSA-N	423.416	3.962	30	40	HHEB	
Cc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCOCC3)c3ccccc23)cc1	20533230	CMPJKITVKSXEMH-NEQMZLFVSA-N	404.510	3.539	30	40	HHEB	
Cc1cc(C(F)(F)F)c(C#N)c(SCCC(=O)NC(=O)NCc2ccccc2)n1	24833502	DKNVQFHWYOLHFD-UHFFFAOYSA-N	422.432	3.789	30	40	HHEB	
O=C(O)c1cccc(/N=C2\C(=O)c3ccccc3C(O)=C2n2nnc3ccccc32)c1	36575937	JTXNYWFXDQMJIR-CLCOLTQESA-N	410.389	3.982	30	40	HHEB	
N#CC1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCCC1	84397945	ALMVJFZVVDJAKA-UHFFFAOYSA-N	417.575	3.527	30	40	HHEB	
C#CCOC(=O)c1ccc2[nH]c(-c3cccc(I)c3)nc2c1	226235712	SSMUOECSRLUNIP-UHFFFAOYSA-N	402.191	3.625	30	40	HHEB	
CCOc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(C)cc3)c(C#N)c2=O)cc1	409204283	DOZJHVWBFPKMEG-JYRVWZFOSA-N	401.422	3.680	30	40	HHEB	
C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1Br	409243741	ZZCBPKYOIXEAKZ-SFQUDFHCSA-N	411.255	3.554	30	40	HHEB	
COc1ccc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1430134	LALQTMLARQLMOK-RTBURBONSA-N	420.509	3.897	30	40	HHEB	
C=CCNC(=S)Nc1c(C(=O)OCC)sc2nc3c(cc12)COC(C)(C)C3	5478009	IULSWIGCMDFXHX-UHFFFAOYSA-N	405.545	3.797	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc21	9171090	ZPZLLJYZUMYZBV-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)COc1ccc(Br)cc1Br	11035547	BKBFTVILJWCVJH-CQSZACIVSA-N	404.102	3.645	30	40	HHEB	
C=CCc1cc(OC)c(O[C@@H](C)[C@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1	13311404	JJVOBQHHQSQIMW-RBZFPXEDSA-N	404.459	3.656	30	40	HHEB	endogenous,in-man
Cc1ccc(S(=O)(=O)/N=C(/C=N/Nc2ccccc2)NNc2ccccc2)cc1	27026362	FVEYSMBGLXHSMM-CJLVFECKSA-N	407.499	3.797	30	40	HHEB	
N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2ccc(F)cc2Cl)[nH]c1=O	32778468	VYEBDQFVCUCBAD-UHFFFAOYSA-N	414.849	3.832	30	40	HHEB	
O=C1C(Nc2ccc(O)cc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21	100478511	YXKCWSSSTBYFQS-XLNRJJMWSA-N	410.476	3.824	30	40	HHEB	in-vivo
C#CCn1/c(=N/C(=O)c2ccccc2Br)sc2cc(OC)ccc21	100875882	NQEWZLIQRQMFSJ-ZZEZOPTASA-N	401.285	3.848	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)s1	102749248	FKCZTAPRLGJPQN-SELCWUDQSA-N	423.469	3.916	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1-c1ccc(OC)cc1	5094101	JXBXPWQQUPETAM-UHFFFAOYSA-N	414.512	3.865	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2ccccn2)cc1	5800083	KEJWGXSDJXLWTE-OAQYLSRUSA-N	416.433	3.882	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(NC(C)=O)cc2)cc1	6274587	YNBNDVVTIVHVNV-OVCLIPMQSA-N	400.500	3.572	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc21	8959606	PLYCIDWWURBRSF-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
CN1CCc2c(sc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)c2C#N)C1	9934826	HASKCMYUUAQEQM-FBCYGCLPSA-N	421.276	3.735	30	40	HHEB	
COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(OC)c1	21595940	SXCSXUDLZISRJB-LLVKDONJSA-N	415.540	3.889	30	40	HHEB	
N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccccc3Cl)s2)c(=O)n1C1CC1	32906744	PJZHRGZTMKKHHP-NVMNQCDNSA-N	409.923	3.653	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118935719	RDBVQCOSMYAJQC-JIKNWKIHSA-N	420.521	3.718	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257342748	ZPZSLRKGXRVAGK-GBXCKJPGSA-N	415.537	3.873	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1/C=N/n1cnnc1	408975770	MZYWXYUTBDCIGT-URTUHSACSA-N	411.510	3.826	30	40	HHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)ccc1OCC(C)C	409129850	KYGYRFKRYPRWFZ-LJQANCHMSA-N	415.486	3.584	30	40	HHEB	
CCc1nc2ccccc2n1C1CCN(S(=O)(=O)Cc2cccc(C#N)c2)CC1	540070137	XYGODKBLFYVOGN-UHFFFAOYSA-N	408.527	3.637	30	40	HHEB	
CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	2382267	HDXPWJGYACQRMF-AZRQGOPLSA-N	416.485	3.586	30	40	HHEB	
CCOc1cc(/C=N/O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	5953425	JCKVGIBWKVIMSB-KEBDBYFISA-N	407.264	3.982	30	40	HHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1	6813172	MPWWRFJGFYZIQP-JBCNATCCSA-N	404.466	3.725	30	40	HHEB	
CCCN(CC(=O)Nc1sc2c(c1C#N)CCC2)Cc1nnc(-c2ccco2)o1	8243493	VYGWERPMWFWLOK-UHFFFAOYSA-N	411.487	3.602	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)Cc3ccc(OC)c(OC)c3)ccc21	8958792	LLGHTTYIUQZGLM-UHFFFAOYSA-N	424.497	3.823	30	40	HHEB	
C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccccn1	9483225	QDFVELFJDGPZPV-MRXNPFEDSA-N	404.514	3.662	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1	13722937	GTBNPFYKLZGQDX-OAQYLSRUSA-N	403.482	3.698	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(OC)cc2)cc1	15830556	ZLTHJNBNGLAJKR-OPAMFIHVSA-N	402.454	3.711	30	40	HHEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1	18209023	MJGOHLWVCWZWTB-IMQYADFFSA-N	407.417	3.878	30	40	HHEB	
Cc1nn(-c2ccccc2)c(COC(=O)[C@@H](NC(=O)c2ccccc2)C(C)C)c1C#N	18246695	RREIZNLFTACMII-QFIPXVFZSA-N	416.481	3.550	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccncc2)[C@H]1c1cccc(Cl)c1	20502043	QHDRAWZWCDRELL-LJQANCHMSA-N	413.905	3.655	30	40	HHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2ccccc21	20739323	CGKJRLVHPSZBDF-QFIPXVFZSA-N	402.841	3.783	30	40	HHEB	
O=C(Cc1csc(-c2ccccn2)n1)NCC#Cc1cccc(C(F)(F)F)c1	24507067	NVLYOQRGQRMKEL-UHFFFAOYSA-N	401.413	3.934	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)Oc1ccc(F)cc1Br	31710782	IHRNHPDFGDNMIM-LBPRGKRZSA-N	421.266	3.910	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(N(C)C)cc3)nc2cc1OC	35288925	ORMNXZBHEJZFEZ-UHFFFAOYSA-N	422.510	3.920	30	40	HHEB	
C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCCCC3)cc2)c1	44946068	RIGYSKUGAQBHKG-UHFFFAOYSA-N	414.527	3.819	30	40	HHEB	
Cc1cccc2c(N(C)CC(=O)N3c4ccccc4NC(=O)C[C@@H]3C)c(C#N)cnc12	84230209	OHDQLWYEPKSCTB-INIZCTEOSA-N	413.481	3.615	30	40	HHEB	
Cc1ccccc1[C@@H]1[C@@H]2C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]2ON1c1ccccc1	101238463	JIYBIUMRFZYGLJ-ZRBLBEILSA-N	409.445	3.918	30	40	HHEB	
CCCCOc1cccc(N2/C(=N\C(=O)[C@@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310510	JFQBOLCVHLXWAA-JFMPMYLKSA-N	424.588	3.513	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1cccs1	104178146	KKBAXRVTTIDKIJ-SELCWUDQSA-N	411.458	3.596	30	40	HHEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCC#N	136619496	GKRVHCQBFVFXPT-RUBMNMQDSA-N	414.512	3.819	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1C	409308347	WZAAGNOJDCCGET-UHFFFAOYSA-N	400.276	3.921	30	40	HHEB	
N#Cc1cc2ccccc2nc1SCC(=O)N1CCN(c2ccc(F)cc2)CC1	1331034	WGRFZYOOSNAYRA-UHFFFAOYSA-N	406.486	3.686	30	40	HHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)s3)nnc12	3303548	CKGNNCAVTMHDRS-UHFFFAOYSA-N	416.915	3.920	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(Cl)cc1	6812673	IGLAAEFACNLALZ-HVESIFNPSA-N	404.919	3.775	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21	9171056	SRYYKOAXEFFKDC-UHFFFAOYSA-N	422.453	3.703	30	40	HHEB	
COc1ccc(CCN2CC(=O)C(c3nc(-c4ccccc4)cs3)=C2N)cc1OC	13724365	QJZNNMLLZBOJIZ-UHFFFAOYSA-N	421.522	3.582	30	40	HHEB	
O=C(/C=C/c1ccc(Cl)s1)c1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1	21958483	XSFOZALVHOFMSN-KVEVGEHQSA-N	411.932	3.755	30	40	HHEB	
Cn1ncc2c1CCC[C@H]2Nc1ccc(C(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]	32830010	LNGRMVZZLKMVML-GOSISDBHSA-N	416.441	3.942	30	40	HHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2CCCOC)cc1	102488542	UDFBJWMWSJMYBR-YDJIHCHBSA-N	411.454	3.611	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@@H]1c1ccccc1	102744059	YEAKMHICROJYOS-MRJHHRETSA-N	403.482	3.541	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218358543	CAECGPPQYXRPLD-HBFSDRIKSA-N	403.887	3.661	30	40	HHEB	
Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)c(C)c1	222564411	YYALKCWGVIPFNY-LJQANCHMSA-N	411.527	3.523	30	40	HHEB	
C=CCN1CCN(C(=O)C(CC)CC)[C@H](Cc2ccccc2-c2ccncc2)C1=O	257217540	CZJUXUCRZRKNBB-HSZRJFAPSA-N	405.542	3.953	30	40	HHEB	
COc1ccc(N2CCN(c3oc(COc4ccc(C)cc4)nc3C#N)CC2)cc1	934590	KFHQVKQFYLXWEH-UHFFFAOYSA-N	404.470	3.769	30	40	HHEB	
COc1ccccc1NC(=O)CSc1nc2cc3c(cc2cc1C#N)OCCO3	1355056	ABBHVPFRPCOQFQ-UHFFFAOYSA-N	407.451	3.617	30	40	HHEB	
CC1(C)c2[nH]c3ccccc3c2C[C@H]2C(=O)N(/N=C/c3ccccc3Cl)CC(=O)N21	2100253	DCZIKUXBERVFKT-BPDXMKQKSA-N	420.900	3.686	30	40	HHEB	biogenic
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1	5446188	AAVOLQQAPNBXGV-RBBKRZOGSA-N	420.509	3.818	30	40	HHEB	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCc3ccccc3)c2nc1C#N	5614859	IWPVHIUGIAFEGI-UHFFFAOYSA-N	404.437	3.543	30	40	HHEB	
COc1ccc2oc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)c(C)c2c1	7981869	INFAMNXGVQBBFT-UHFFFAOYSA-N	410.401	3.993	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc3C2)c1C#N	10711553	MXPJKYHPSMDJTQ-CQSZACIVSA-N	421.522	3.683	30	40	HHEB	
COc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1OCc1ccc(C(=O)O)cc1	12364005	RVDABQVTEZSHKK-FOKLQQMPSA-N	422.397	3.722	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(F)cc2)cc1	12970078	RRVLTZAFAAMDRA-AZUAARDMSA-N	411.429	3.592	30	40	HHEB	
COc1ccc(NC(=O)COc2nc(C(C)C)c3c(c2C#N)CC(C)(C)OC3)cc1	13735072	BQAIDPNHIITCAH-UHFFFAOYSA-N	409.486	3.954	30	40	HHEB	
CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2	17247465	YGNIAYYVESGGLM-UHFFFAOYSA-O	424.908	3.858	30	40	HHEB	
COc1cc(-c2nc3sc(C)c(C)c3c(=O)[nH]2)cc(Br)c1OCC#N	33659373	ZNGCCDLDECLQHV-UHFFFAOYSA-N	420.288	3.942	30	40	HHEB	
O=C(C[C@](O)(C(F)(F)F)C(F)(F)Cl)C[C@@](O)(C(F)(F)F)C(F)(F)Cl	59365254	HYRVFUYATWPFFE-SYDPRGILSA-N	423.030	3.586	30	40	HHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2Cc2ccco2)c1	102926685	WOZLCPMURISAQK-MRJHHRETSA-N	419.433	3.919	30	40	HHEB	
CCOC(=O)c1cccc(-n2c(C)cc(/C=N/N3C(=O)c4ccccc4C3=O)c2C)c1	137436225	ZJEPBVMQZNXTDD-AFUMVMLFSA-N	415.449	3.901	30	40	HHEB	
Cc1cccc(-n2nnnc2SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1	2631379	LDYBUTICRPOCDY-UHFFFAOYSA-N	410.528	3.514	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCC3	5212689	QLMVIXYJKXVWKH-LBPRGKRZSA-N	415.540	3.523	30	40	HHEB	
CCc1ccc(-n2ccc(=O)c(C(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1	6719727	SKPPOFJVGGVVNT-UHFFFAOYSA-N	404.495	3.859	30	40	HHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)ccc1OC	8583956	IKZNNLUFGNREGF-HXUWFJFHSA-N	405.450	3.835	30	40	HHEB	
Cc1nc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C#N)c2c1COC(C)(C)C2	13116299	UZLCFCNHYLPOSJ-UHFFFAOYSA-N	424.932	3.729	30	40	HHEB	
C/C(=N\Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCC2)n1)c1ccccc1	14921282	RMUAXRQXAWLNFS-CVKSISIWSA-N	418.461	3.960	30	40	HHEB	
C=CC(=O)N1C/C(=C/c2ccc(N(C)C)cc2)C(=O)/C(=C\c2ccc(N(C)C)cc2)C1	16958931	KIJSWTZBZRWQNK-BMJUYKDLSA-N	415.537	3.883	30	40	HHEB	
N#CCc1ccc(OC[C@H](O)CN2CCC(c3nc4ccccc4s3)CC2)cc1	32738537	UEUAKHOGGINMET-LJQANCHMSA-N	407.539	3.982	30	40	HHEB	
COc1cccc(CC(=O)NCCCNc2nc3c(C)cc(C)cc3cc2C#N)c1	35313085	TXJPVIQDILUCPC-UHFFFAOYSA-N	402.498	3.893	30	40	HHEB	
O=C1CCCN1c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)cc1	40129658	WMJABWPWHPGESJ-LFYBBSHMSA-N	404.875	3.825	30	40	HHEB	
C#CCSc1nnc(CCCCCN2C(=O)c3cccc4cccc(c34)C2=O)o1	54362743	ZULNKNCOQXFFGL-UHFFFAOYSA-N	405.479	3.957	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccncc2)/C1=C(\O)c1ccc(Cl)cc1	102859955	VLGMXOCDCJMBAZ-WOOAAIBNSA-N	405.841	3.752	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	5167260	BIIFPBLHBAQCTJ-MCLNPTNPSA-N	402.531	3.770	30	40	HHEB	in-vitro
CO/N=C/[C@H](c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(F)(F)F)cnc1C#N	8856988	QCOWGRAZWNIBLM-MJGXDETHSA-N	417.796	3.773	30	40	HHEB	
C=CCN1C(=O)c2ccccc2N2C(=O)CC[C@@]12C(=O)N[C@H](C)c1ccccc1Cl	15584653	GVFUYENEILVXIL-IQMFZBJNSA-N	423.900	3.682	30	40	HHEB	
CCOc1ccccc1N1CCN(C(=O)NCCSCc2ccccc2C#N)CC1	32802053	YXFBAVIKAWDQRK-UHFFFAOYSA-N	424.570	3.722	30	40	HHEB	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1cn2ccccc2c1C#N	40040005	HRKVEQNSAINHES-NRFANRHFSA-N	405.454	3.805	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(Cl)cc1	102522764	BMBFIMSBPSKEFI-LFVOPCPISA-N	415.873	3.725	30	40	HHEB	
O/N=C1C(=C\c2ccc3c(c2)OCO3)\CCC[C@@H]\1[C@H](NO)c1ccc2c(c1)OCO2	104283684	QKIJRORHADNFJM-HEHOAJRGSA-N	410.426	3.878	30	40	HHEB	
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)cc1	223887119	MXQUNSSCSLGFGF-UHFFFAOYSA-N	414.527	3.507	30	40	HHEB	
C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1cccc([N+](=O)[O-])c1	225014237	WVDBOSAHTFWWPK-UHFFFAOYSA-N	424.862	3.806	30	40	HHEB	
C/C(=C\C(=O)N1C[C@@H](C#N)[C@]2(C1)C(=O)Nc1ccccc12)c1ccccc1OC(F)F	584908228	IHMDHLNDNUOASR-QQJLEXDNSA-N	423.419	3.563	30	40	HHEB	
N#Cc1cnc(Nc2cccc([C@@H]3CCCN3CCOCc3ccccc3)n2)s1	585294396	QNTONSPEEZHLMR-FQEVSTJZSA-N	405.527	4.507	30	40	HHEB	
CC/[N+]([O-])=C/c1ccc(O[C@@H](C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1	2358774	OEBAKDKHAXEFQF-RCHMDRHMSA-N	419.268	3.995	30	40	HHEB	
COc1ccccc1-c1nc2c3c(ncn2n1)OC(C)=C(C(C)=O)[C@H]3c1ccco1	5345529	XYUNLULFIQFGRF-GOSISDBHSA-N	402.410	3.780	30	40	HHEB	
COc1ccc(NC(=O)c2ccc(C#N)cc2)cc1NC(=O)Cc1ccc(C#N)cc1	6602078	LYMFQIPWHXXDHL-UHFFFAOYSA-N	410.433	3.872	30	40	HHEB	
Cc1cc(OC(=O)c2ccc3c(c2)OCO3)cc2c1C(=O)/C(=C/c1ccncc1)O2	6662159	GHPHWFQKBDEIPX-UKWGHVSLSA-N	401.374	3.954	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1	7715591	QBVJQLAVNXVVIY-CYBMUJFWSA-N	407.451	3.859	30	40	HHEB	
O=C(C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O)Nc1cc(Cl)cc(Cl)c1	8914870	ZPOJBGCBODUNDK-SBUZPKSBSA-N	421.309	3.944	30	40	HHEB	
N/C(=N\OC(=O)COc1ccc(Cl)cc1Cl)c1ccc(Br)cc1	9379663	SOWFMWSQLRCPLJ-UHFFFAOYSA-N	418.074	3.998	30	40	HHEB	
N#Cc1ccc(OCCOC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)cc1	11458681	QAZZISYKOYTUED-SFHVURJKSA-N	412.873	3.686	30	40	HHEB	
CCOc1ccc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)cc1OC	85409096	SGDZPIVDNHXHKS-GOSISDBHSA-N	404.426	3.516	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)C1	408627147	KTRXELJIXPVGOA-SNVBAGLBSA-N	400.485	3.780	30	40	HHEB	
CCCCc1ncc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)[nH]1	585294930	VZGNSZQAVQFNCZ-HXUWFJFHSA-N	402.506	3.890	30	40	HHEB	
COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C2=C(CCCC2=O)N3)c1	938774	ANTJURAMPPAYGO-NRFANRHFSA-N	418.453	3.690	30	40	HHEB	
Cc1cc(N/N=C/c2ccccc2)nc(NS(=O)(=O)c2ccccc2Cl)n1	4817076	RDSZSUMJMOBTIS-UDWIEESQSA-N	401.879	3.685	30	40	HHEB	
CCOc1ccc([C@@H]2O[C@]34CCCC[C@@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)cc1OC	5900540	NGZPDEDGPCUSTO-KSCDAYEDSA-N	406.442	3.603	30	40	HHEB	
CCCOc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OCC	6204696	HSVGEYSNZMAVKH-UHFFFAOYSA-N	410.470	3.978	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)n1	6605971	HCWFDXKNXDPLRE-ZETCQYMHSA-N	404.662	3.840	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OC)cc3OC)cc21	8959605	RGKNMTXGHZSUOJ-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
O=C(/C(=C(\S)Nc1ccc(F)cc1)[n+]1ccccc1)c1ccc2c(c1)OCCO2	16035627	DNNFCXINHZRNKA-UHFFFAOYSA-O	409.462	3.935	30	40	HHEB	
C[C@@H](C(=O)N[C@H](C)CCc1ccccc1)N1C(=O)CS/C1=C\C(=O)C(C)(C)C	21192265	RESNZHPUOZTIAD-ZHWGIVQOSA-N	402.560	3.544	30	40	HHEB	
Cc1ccc(S(=O)(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1	35291497	OTMNIPFXJLFEQV-UHFFFAOYSA-N	408.527	3.812	30	40	HHEB	
C[C@H]1CN(c2ccc(C(=O)n3cc(C#N)c4ccccc43)cc2[N+](=O)[O-])C[C@H](C)O1	226362731	SWNAFBMLAAGTKR-GJZGRUSLSA-N	404.426	3.723	30	40	HHEB	
O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(O)cc1	408752489	IVLZEBXWIVQKLN-NTEUORMPSA-N	422.247	3.888	30	40	HHEB	
Cc1cc(/N=C\c2cn(CC(N)=O)c3ccccc23)ccc1I	409384459	CHNBZQCNUCQVHH-NKVSQWTQSA-N	417.250	3.790	30	40	HHEB	
C#CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O	409404026	JSQNJKNNBIHTSO-UHFFFAOYSA-N	424.416	3.866	30	40	HHEB	
CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(O)nc2nc(C)nn32)cc1	4386164	HZHKNLOXOFJJEO-KRWDZBQOSA-N	403.486	3.901	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1CSc1nccn1-c1cccc(F)c1	5174790	WFLGHEPIQUKIPM-UHFFFAOYSA-N	402.476	3.996	30	40	HHEB	
CSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(N(C)C)cc1	5864451	HEGOJILFEHWNDA-MRXNPFEDSA-N	410.543	3.758	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cccc(OC)c2)cc1	9319826	HQDIJHVTILIPTN-OPAMFIHVSA-N	402.454	3.711	30	40	HHEB	
N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2Cc2cccnc2)cc1	12564292	KQJYWILPACJRNV-UHFFFAOYSA-N	414.490	3.883	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)(C)C)[C@@H](Cc2ccccc2-c2ccncc2)C1=O	72351345	IXBCLDAGBQZVLE-QFIPXVFZSA-N	405.542	3.953	30	40	HHEB	
CCOc1cc(/C=C2/CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C)C	97993416	SNYGKWCUZVWRPS-PDGQHHTCSA-N	409.482	3.773	30	40	HHEB	
CSc1nc(N/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)nc(C2CC2)n1	100038611	TYWXRRJYGUKJBY-VQHVLOKHSA-N	414.434	3.843	30	40	HHEB	
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc(CC)cc2)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218404257	YUCMAZXRPOYQLN-DYXWJJEUSA-N	417.914	3.915	30	40	HHEB	
Cc1nc2cc(C(=O)O[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc2n1-c1ccccc1	10992661	UJGVLNJZGOLJAG-UPCLLVRISA-N	418.497	3.934	30	40	HHEB	
CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1	13637646	IXCRGIXIFGTJCZ-NSHDSACASA-N	402.545	3.511	30	40	HHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O	14011183	WQHNERUPMMQEMA-PDGQHHTCSA-N	420.465	3.803	30	40	HHEB	
CC(=O)Nc1ccc(OC[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	16890487	PCQUYRZCJFLRFW-GOSISDBHSA-N	402.450	3.834	30	40	HHEB	
CN1C[C@@H](NC(=O)Nc2cccc(C#N)c2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1	20464171	WWPVAUGCFJHUHX-ROUUACIJSA-N	422.876	3.829	30	40	HHEB	biogenic,in-vitro
CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	20673925	VHXNQNQMKDGTLM-IBGZPJMESA-N	420.513	3.723	30	40	HHEB	
N#Cc1ccc(CN2CCCN(C[C@H](O)COc3cccc4ccccc34)CC2)cc1	25303792	SADNTSMIJDIVHI-DEOSSOPVSA-N	415.537	3.659	30	40	HHEB	
CCOC(=O)c1ccc(CC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)cc1	27028370	LAYLOZLHSQRRGY-UHFFFAOYSA-N	407.465	3.516	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc1OC	33732498	YYHGRUCPHCRICZ-USPXZXIHSA-N	418.496	3.511	30	40	HHEB	
C=CCN(C(=O)Cc1nc2nc(C)cc(C)n2n1)c1nc(-c2ccccc2)cs1	40129348	HXWPYPFWLMXFBU-UHFFFAOYSA-N	404.499	3.626	30	40	HHEB	
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl)OC	66088848	QMIISFCCEMZLRL-GOSISDBHSA-N	401.846	3.537	30	40	HHEB	
N#Cc1c(NC(=O)Cn2ccnc2[C@H](O)c2ccccc2)sc2c1CCCCC2	95941610	RKSNLVRPDSWHBK-HXUWFJFHSA-N	406.511	3.806	30	40	HHEB	
Cc1ccc(-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)c([N+](=O)[O-])c1	100201727	CTGCQGJXOKAURK-QUXACYLESA-N	417.421	3.550	30	40	HHEB	
Cc1ccc(CN2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301800	XTQLHTOZELFIFF-YTCPRFGJSA-N	420.600	3.562	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cc(OC)ccc1OC	101315355	AZSRKVIHKAFTKV-XOJPMGEXSA-N	422.481	3.935	30	40	HHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1	408529907	DKKGRKDMINPAPI-AWEZNQCLSA-N	409.751	3.960	30	40	HHEB	
O=C(COc1ccccc1/C=N\Nc1ccc([N+](=O)[O-])cn1)Nc1ccc(F)cc1	408914026	XCQBESXWDMVYED-KSEXSDGBSA-N	409.377	3.592	30	40	HHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(N3CCOCC3)cc2)c1	711864	CBEHOFVPOBZZMW-YBFXNURJSA-N	406.236	3.650	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cccc(OC)c1	2449229	RUIWIQSMRJWMEB-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
CCCCN(CC)c1ccc([N+](=O)[O-])cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	4180447	QAQNEJHAGOPDOZ-RCCKNPSSSA-N	418.519	3.842	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3F)C(=O)N2C)cc1	4681272	WFHIJAOHQQGBIP-WXVFVKJXSA-N	401.463	3.815	30	40	HHEB	
COc1ccccc1Nc1nnc(SCC(=O)NC2(C#N)CCCCC2)s1	6650613	GXSRAEYKNBJWPK-UHFFFAOYSA-N	403.533	3.725	30	40	HHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2CCCC2)c1	8081798	QQPMOEUSDKZGKR-UHFFFAOYSA-N	414.527	3.749	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2)c(OC)c1	8995514	PTBOGLXAAOWGJC-IVZQSRNASA-N	402.454	3.711	30	40	HHEB	
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)c1	12598871	VSMLQLADTFEEDY-SFHVURJKSA-N	418.518	3.756	30	40	HHEB	
CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)S1	13880849	YFBFQWIPLNFEHH-VXLYETTFSA-N	420.450	3.704	30	40	HHEB	
N#Cc1ccccc1COc1ccc(/C=N\N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1	100237221	PMMUZWPMXGIBDA-CLDMOVQBSA-N	423.472	3.524	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc(Cl)c1	102505485	PEPAQRMDBWWAOT-LFVOPCPISA-N	415.873	3.807	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(F)cc2)s1	102609718	NYTVSTYPDKNKNT-REQDGWNSSA-N	417.443	3.618	30	40	HHEB	
CC[C@@H](Sc1nnc2c3ccccc3n(C)c2n1)C(=O)Nc1ccccc1C#N	707673	RGNDFRPQONJZTJ-QGZVFWFLSA-N	402.483	3.898	30	40	HHEB	
COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(Cl)cc2)cc1OC	902912	PASGWSWZMOVNEW-FQEVSTJZSA-N	415.873	3.884	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	6406708	UOLIKBJHMRSSJQ-AZUAARDMSA-N	422.437	3.661	30	40	HHEB	
N#Cc1nc(-c2ccccc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1	6758928	KPNUJRVCRINDSF-UHFFFAOYSA-N	410.836	3.968	30	40	HHEB	
C/N=C1\S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)N1C	14011348	MYRBBWATUQCRHG-ZIKOHYJISA-N	412.467	3.504	30	40	HHEB	
C[C@@H](C(=O)c1c[nH]c(C(=O)/N=C/N(C)C)c1)c1ncc(C(F)(F)F)cc1Cl	18028734	LZRQGRIYIJMGII-KONOAQLTSA-N	400.788	3.798	30	40	HHEB	
N#Cc1c(-c2ccco2)nc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)[nH]c1=O	31773918	HXFHCZHXEGZNTD-UHFFFAOYSA-N	421.265	3.939	30	40	HHEB	
CC(=O)c1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292206	IBXFPCVAEKPEID-UHFFFAOYSA-N	405.435	3.769	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)c1	218472680	IUXJVGNNVZTWNV-CQSZACIVSA-N	408.907	3.698	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(Cl)c3C)c2C)C(=O)NC1=S	408902875	MTNYRJWGXYUMNZ-LFIBNONCSA-N	413.930	3.869	30	40	HHEB	
N#Cc1cccc(NC(=O)CN2CCCC[C@@H]2c2nnc(-c3ccccc3F)o2)c1	583621435	JWFSUUKCQYLOLM-LJQANCHMSA-N	405.433	3.913	30	40	HHEB	
C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(Cl)cc1	1441717	LPOLLOWIBYBFPX-QGZVFWFLSA-N	417.893	3.996	30	40	HHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnnn2-c2ccc(C)cc2C)c1	3367784	HDAMIPOLSRBTCP-UHFFFAOYSA-N	420.542	3.935	30	40	HHEB	
CCOC(=O)c1cc(C(C)C)sc1NC(=O)CO/N=C/c1ccc2c(c1)OCO2	3591969	XHWKSTGPKFCTSI-ZVBGSRNCSA-N	418.471	3.766	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)cc1OC	3662699	KDOXPHCGOFKIQW-WJDWOHSUSA-N	404.919	3.751	30	40	HHEB	
CC1=C(C(=O)Nc2nc3ccccc3s2)[C@H](c2cnn(C)c2)C2=C(CCCC2=O)N1	5614352	CQRQDXBWZFTYQZ-IBGZPJMESA-N	419.510	3.636	30	40	HHEB	
C=C(C)COc1cc2oc(=O)c(CC(=O)NCc3cccnc3)c(C)c2cc1Cl	6719341	PNQPKTSKSQHCQI-UHFFFAOYSA-N	412.873	3.964	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(Sc1ncccc1C#N)n2CC	8725486	YYCFDOXQMWEBBW-UHFFFAOYSA-N	415.544	3.505	30	40	HHEB	
N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1SCc1cc(=O)[nH]c(=O)[nH]1	16385132	UUWCVXAAWDSSRG-UHFFFAOYSA-N	405.266	3.596	30	40	HHEB	
N#CCCCN1C(=O)[C@](O)(CC(=O)c2cccc(Br)c2)c2ccccc21	17083375	NUZIGTCVQUNHKE-FQEVSTJZSA-N	413.271	3.560	30	40	HHEB	
Nc1nc2n(n1)[C@@H](c1ccnc3ccccc13)C1=C(C[C@@H](c3cccs3)CC1=O)N2	18200409	MUHHNGYNAIUPLV-ODXCJYRJSA-N	414.494	3.886	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccccc2-c2ccc(C)cc2)C1=O	19212818	BMPDOKYXDDQFIX-HSZRJFAPSA-N	420.553	3.714	30	40	HHEB	
N#Cc1ccccc1-n1nnnc1C1(NCc2ccccc2)C2CC3CC(C2)CC1C3	35170823	DXSYTJQYZUWKDA-UHFFFAOYSA-N	410.525	3.975	30	40	HHEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/n2cnnc2SCc2ccccc2)c1	59489948	DNJCBXPAMHFCCY-LPYMAVHISA-N	408.487	3.961	30	40	HHEB	
Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N(CCC#N)CC2CCC2)cc1	84247543	WDONBSFIFRZVBD-UHFFFAOYSA-N	411.527	3.952	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1	96471180	FETFHMHERSRWBS-NRFANRHFSA-N	417.465	3.560	30	40	HHEB	
O=C1CS/C(=N\c2ccc([N+](=O)[O-])cc2)N1/N=C/c1ccc([N+](=O)[O-])cc1Cl	100478221	VERBHOQYAWLWLC-BELIZPCPSA-N	419.806	3.753	30	40	HHEB	
C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	224789033	AZAMXONPNLAVKX-UHFFFAOYSA-N	418.471	3.770	30	40	HHEB	
COc1cc(C=Nn2c(S)nnc2-c2ccc(C)cc2)cc(Br)c1O	252429427	NSRVLRWXKLCRSB-UHFFFAOYSA-N	419.304	3.901	30	40	HHEB	
O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2	409334130	RZKXOBIACXJTGE-GIDUJCDVSA-N	403.803	3.869	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)o2)cc1	2199599	ZDTNCAFRWBKPEH-HYARGMPZSA-N	412.467	3.744	30	40	HHEB	
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc(Cl)c1	4718088	RMXZRUKMPOTRDY-AUSJPIAWSA-N	413.857	3.727	30	40	HHEB	
C=CCN1C(=S)N[C@@H](c2ccc(F)cc2F)C(C(=O)Nc2cc(C)on2)=C1C	10354474	AWQQKFLHQHWNOX-KRWDZBQOSA-N	404.442	3.591	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)NCCC2=CCCCC2)c2ccccc2)c1	12730510	YGOIMXGCHJJEES-UHFFFAOYSA-N	423.538	3.760	30	40	HHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)ccc1Cl	13154713	DQVLZPDJSKGTCB-NCFPCJDHSA-N	424.840	3.829	30	40	HHEB	
COCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1	14606336	XXXGWTPWDRGIQC-QHCPKHFHSA-N	423.513	3.659	30	40	HHEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1	14626681	LPRIQLNMXHCTIS-OKILXGFUSA-N	403.529	3.539	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635071	HMJPYOTYMAODMM-RVOYWIHGSA-N	421.371	3.641	30	40	HHEB	
CN1CCN(CC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)CC1	105937069	XUOVPTFYQVPHLD-UHFFFAOYSA-N	400.482	3.671	30	40	HHEB	
C=CCN(c1cccc(C(=O)OC)c1)S(=O)(=O)c1ccc(Br)cc1	224738846	KZQWSOTVHNFZMD-UHFFFAOYSA-N	410.289	3.617	30	40	HHEB	
C=CCc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)cc(OC)c1OCC(=O)O	408850270	JUWYLJIKQCMRNJ-LSHDLFTRSA-N	403.818	3.989	30	40	HHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC)C2=O)cc1OC	409007066	NIEQKUBLOZPSLN-LCYFTJDESA-N	412.330	3.691	30	40	HHEB	
COc1c(CN2CCC[C@@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C	585295266	SEUUTSXEUMNKJN-QGZVFWFLSA-N	409.519	3.541	30	40	HHEB	
COc1ccccc1-c1nnc(SCC(=O)N(CCC#N)c2ccc(C)cc2)n1C	5130646	LYFVUIDCCANNDA-UHFFFAOYSA-N	421.526	3.838	30	40	HHEB	
O=C(C[C@H]1S/C(=N\CCc2ccccc2)NC1=O)Nc1cccc2ccccc12	8381150	PRDWQTFHTZQIKN-HXUWFJFHSA-N	403.507	3.999	30	40	HHEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccc(C)cc4)n3N2C(C)=O)cc1	9712852	VXGMLMGTQWDEEM-UHFFFAOYSA-N	420.494	3.810	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2cc3sc(Nc4ccccc4)nc3s2)n[nH]c1N	12547747	FOLQUOPPEFQQFQ-UHFFFAOYSA-N	423.527	3.641	30	40	HHEB	
CCOc1ccc(C(=O)/C=C/c2cnn(-c3ccccc3)c2)cc1CN1CCOCC1	13002554	BLYVCPBGEAXKRV-CSKARUKUSA-N	417.509	3.999	30	40	HHEB	
C=CCn1c2ccccc2c2nnc(SCC(=O)N[C@@H](CCCC)C(C)=O)nc21	36235015	MFFSLIIAPGKVPK-INIZCTEOSA-N	411.531	3.522	30	40	HHEB	
CNC(=O)COc1ccc(/C=C/C(=O)c2ccc3cc(OC)ccc3c2)cc1OC	40139548	GCIWKKXRQKRIRJ-ONNFQVAWSA-N	405.450	3.878	30	40	HHEB	
C=CCO[C@H](C)C(=O)NC1(C(=O)Nc2ccc(Br)cc2)CCCCC1	83966441	VQESWMBBDXVYOO-CQSZACIVSA-N	409.324	3.798	30	40	HHEB	
N#Cc1ccccc1OCc1ccc(C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)o1	95456365	HTOJCRCTQWZRAI-SFHVURJKSA-N	415.449	3.545	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)c(OC(C)C)c1	100302047	OUVHIBISADZTJG-VEHYNCBYSA-N	408.498	3.648	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	102895852	AISCKTBULANKAU-JBCNATCCSA-N	424.497	3.719	30	40	HHEB	
CCOC(=O)Cn1/c(=N/N=C(\C)c2ccc([N+](=O)[O-])o2)sc2cc(Cl)ccc21	104239777	ULRZNFFEHNKEAX-HCDAPJTOSA-N	422.850	3.745	30	40	HHEB	
C#CCOc1cccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)c1	409071950	QVSRRCWNSHUPHX-UHFFFAOYSA-N	419.477	3.587	30	40	HHEB	
N#Cc1ccc(CN2CCC[C@H](COc3ncc(Br)cn3)C2)c(F)c1	1775995068	YHEHZDGMXXAJIN-AWEZNQCLSA-N	405.271	3.541	30	40	HHEB	
N#C[C@H](c1ccc(Cl)cc1)c1c(Cl)ccc(-n2ncc(=O)[nH]c2=O)c1Cl	1853029	WDAVRQSUGQMBER-LLVKDONJSA-N	407.644	3.536	30	40	HHEB	
Clc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Cl	4738147	WBERGDHXYPIDMR-CIAFOILYSA-N	406.321	3.825	30	40	HHEB	
COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2C)cc1	4996613	PJRWBKGHBHLUPY-BSBNDGSWSA-N	403.891	3.939	30	40	HHEB	
C/C(=N\N=C(/N)c1nonc1N)c1ccc(OCc2cccc3ccccc23)cc1	5022578	GBWZQURWXLKTRC-AFUMVMLFSA-N	400.442	3.514	30	40	HHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)NC2=O)cc(Cl)c1O	6490534	JNZPQIJXUPXYNY-ZSOIEALJSA-N	404.831	3.644	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)ccc1O	8684054	ZMDHFZJVRUKAKR-XXUMBQQDSA-N	424.456	3.627	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(Nc2ccccc2)s1	9512033	WZLRSHDGQQAJRO-UHFFFAOYSA-N	412.456	3.792	30	40	HHEB	
Cc1ccc(NC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1Cl	14068405	NXTGCOBETRMZQW-UHFFFAOYSA-N	406.895	3.763	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1	18178214	UBKHNJPIYUSRQS-QFIPXVFZSA-N	422.525	3.924	30	40	HHEB	
CC(C)(Oc1ccc2c(c1)CC/C(=C/c1cccc(OCCC(=O)O)c1)C2=O)C(=O)O	98052671	QZQSLOFMUOILPM-ATVHPVEESA-N	424.449	3.995	30	40	HHEB	
COc1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c1	100532576	XIIPUKOFPIOSAV-FLFQWRMESA-N	415.409	3.822	30	40	HHEB	
CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccncc2)cc1C	102708186	QTMWRVLDYMLJGZ-MRJHHRETSA-N	424.497	3.637	30	40	HHEB	
CCCCCn1/c(=N\C(=O)c2cccs2)c(C#N)cc2c(=O)n3ccccc3nc21	102920639	PLTWASKIKUZRLK-PLRJNAJWSA-N	417.494	3.514	30	40	HHEB	
Cc1ccccc1NS(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)cc1	222683856	KEXYIZYRGVEHNP-UHFFFAOYSA-N	421.478	3.685	30	40	HHEB	
CCOC(=O)COc1ccccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O	409172693	GFHHNCNUVSNXPE-YBFXNURJSA-N	422.462	3.737	30	40	HHEB	
C=CCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(OC)cc3)N2C1=S	2097597	UDVMTDCIAPQHNE-FPOVZHCZSA-N	403.507	3.806	30	40	HHEB	biogenic
C[C@H](C(=O)Nc1cccc(C#N)c1)N(C)CC(=O)Nc1c(Cl)cccc1Cl	7267852	WSHVYFWWFVFVCQ-GFCCVEGCSA-N	405.285	3.763	30	40	HHEB	
Cc1nn(Cc2nc3cc(Cl)ccc3n2Cc2ccccc2)c(=O)c(C#N)c1C	12544578	SZIYINQEHCCLBZ-UHFFFAOYSA-N	403.873	3.832	30	40	HHEB	
CCOc1ccc(N2C(=O)[C@H](C)S/C2=N/S(=O)(=O)c2ccc(C)cc2)cc1	100975269	IRFVOVXYICBEAQ-YISVQYQQSA-N	404.513	3.607	30	40	HHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2)cc1	102705318	DGWFPNGYWHSETL-MOBKVPTQSA-N	422.525	3.847	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cccc(Cl)c2)S(C)(=O)=O)cc1	218472577	UREYYARWXYYXRT-AWEZNQCLSA-N	408.907	3.698	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O	408877219	QTNPHLBTQPTJQH-JXAWBTAJSA-N	414.392	3.657	30	40	HHEB	
N#CCOc1ccc(Br)cc1/C=N/n1c(S)nnc1-c1ccccc1	409071093	OKLOULVSZLXQGT-RGVLZGJSSA-N	414.288	3.781	30	40	HHEB	
COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	1531384884	OAXNMHZFDMFPNJ-OEAKJJBVSA-N	400.394	3.863	30	40	HHEB	
CN(C)c1ccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)cc1	2271105	PHDKCNUKVQCWFS-LSHDLFTRSA-N	410.275	3.589	30	40	HHEB	
CCn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nnc1-c1ccccc1OC	3410818	CGNPFSOSSLIWMJ-HNNXBMFYSA-N	413.547	3.797	30	40	HHEB	
COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccccc2C#N)c1	3414172	PFVIXOFIIXKRMF-UHFFFAOYSA-N	401.422	3.837	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N[C@H]2c2ccc(Cl)cc2Cl)cc1OC	5408808	OPFFQRBPVAGMTK-INIZCTEOSA-N	408.237	3.877	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN(C)C)cc1	5565242	KWJLPMPHUTVPLL-HOGKFDNTSA-N	422.525	3.767	30	40	HHEB	
COc1ccccc1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1	9042107	SYKHCFXRZWACQP-AWEZNQCLSA-N	420.494	3.745	30	40	HHEB	
N#Cc1ccc(OCC(=O)n2cc(C(=O)c3cc(Cl)cc(Cl)c3O)cn2)cc1	9613224	HIXZUYMAXBEFEC-UHFFFAOYSA-N	416.220	3.717	30	40	HHEB	
N#Cc1cnc(SCC(=O)Nc2ccc(Br)c3ccccc23)nc1N	12859921	UXPGRVHHJBWWGG-UHFFFAOYSA-N	414.288	3.577	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cccnc2)cc1C	17138435	ROPISAHFIWTSLS-OAQYLSRUSA-N	424.497	3.794	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(Cl)cc1	17180189	VQWROEZPUUWQDJ-IBGZPJMESA-N	415.873	3.882	30	40	HHEB	
CCOC(=O)[C@@]1(CCC#N)CCCC/C1=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	18205319	NCODQPOCODSRBN-WKSXIXGESA-N	403.395	3.698	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	20231544	NTOMYKJIJYWKLM-QFIPXVFZSA-N	420.509	3.781	30	40	HHEB	
CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCN(C)CC3)C2=O)c2ccccc21	20646989	BLAXCJVKIWJQCM-OEAKJJBVSA-N	417.509	3.730	30	40	HHEB	
COc1cccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c1OC	40287157	FSAPWDXQFNRKKY-ADLMAVQZSA-N	408.414	3.659	30	40	HHEB	
C#CCN(Cc1cccc(C)n1)C(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1	72303819	DIUGVTQRGRFHCW-UHFFFAOYSA-N	413.456	3.781	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314658	JILXOJIDTLVANI-UGJKGHESSA-N	424.563	3.706	30	40	HHEB	
C=CCN1CCN(C(=O)C[C@H]2C=CCC2)[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	257342750	ZPZSLRKGXRVAGK-RDPSFJRHSA-N	415.537	3.873	30	40	HHEB	
COc1ccc(N2CCN(c3oc(COc4ccc(F)cc4)nc3C#N)CC2)cc1	794757	HTKPPOKPQCBMNC-UHFFFAOYSA-N	408.433	3.600	30	40	HHEB	
CCCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(CC)CC1	2265467	LESCIQXAQACJGP-SFHVURJKSA-N	409.534	3.502	30	40	HHEB	
C=CCN1C(=S)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1cccc(Cl)c1	2728651	GXIRKLXDQCVEPV-KRWDZBQOSA-N	417.893	3.996	30	40	HHEB	
CCCCN1C(=O)C[C@H](C(=O)OCc2ccc(C#N)cc2)[C@H]1c1ccc(OC)cc1	6082929	SCGQUQFRKGJBAK-JTHBVZDNSA-N	406.482	4.000	30	40	HHEB	
COc1cc(OC)cc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1	6764133	GZSREPJCTOEJNA-LLVKDONJSA-N	415.540	3.889	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2cccc(I)c2)s1	7594402	FYVLMRCQJMVYEU-UHFFFAOYSA-N	403.270	3.673	30	40	HHEB	
CSc1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)s1	10021660	OUTNMGBLKVLJPV-UHFFFAOYSA-N	419.557	3.922	30	40	HHEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(c2c[nH]c3ccccc23)CC1	11263866	JLKWFYDXAQXGIO-UHFFFAOYSA-N	402.498	3.684	30	40	HHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc(Cl)ccc2O)[C@H]1c1cccs1	20309234	SWWXDWFJIQPPLR-QGZVFWFLSA-N	420.918	3.637	30	40	HHEB	
N#Cc1cc(C#N)c(SCC(=O)N2c3ccccc3CCc3ccccc32)nc1N	30831886	XCXXCLYZXTWBJV-UHFFFAOYSA-N	411.490	3.963	30	40	HHEB	
C=CCOc1ccc(C(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)cc1	30853855	DHLXFTCSVWASSX-UHFFFAOYSA-N	401.850	3.775	30	40	HHEB	
CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NCc1ccc(C#N)cc1F	78758214	OGOIROICNJCXEO-MHZGPWMTSA-N	411.521	3.671	30	40	HHEB	
COc1ccc(Cc2n[nH]c(/N=C(\O)C3(c4ccc(OC)cc4)CCOCC3)n2)cc1	95477569	WKQNKVKPUPENIR-UHFFFAOYSA-N	422.485	3.749	30	40	HHEB	
N=C1C(c2nc3ccccc3[nH]2)=C(O)CN1/N=C/c1cc(Br)ccc1O	101057389	REOMSWAEVOYBOC-KAUTYAIWSA-N	412.247	3.627	30	40	HHEB	
COc1cc(/C=N/OCc2ccccc2C#N)cc(I)c1OC	408587837	AHTMMMVXJACXGH-KEBDBYFISA-N	422.222	3.731	30	40	HHEB	
CC(=O)c1ccc(/N=C/c2ccc(/C=C/c3nc(O)nc(O)c3[N+](=O)[O-])cc2)cc1	5379235	HLCBADOXDOLFLP-MNZIXWNWSA-N	404.382	3.920	30	40	HHEB	
CCC(=O)N(c1nnc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)s1)C1CC1	9831855	RLGAYPQIXFIVLJ-UHFFFAOYSA-N	421.935	3.699	30	40	HHEB	
COc1cc([C@H]2CC(=O)Nc3sc4c(C)c(C#N)c(N)nc4c32)cc(OC)c1OC	20150234	PNTVRRBWIBANLT-LLVKDONJSA-N	424.482	3.559	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)N2CCC[C@@H](c3nnc4ccccn34)C2)c1C#N	32904420	VQHIOJDSKGQOIQ-OAHLLOKOSA-N	418.526	3.615	30	40	HHEB	
N#C[C@H](C1CCCCC1)N1CCN(C(=O)c2ccc(NC(=O)c3ccco3)cc2)CC1	40155319	IWUJFRBOAVQZEP-OAQYLSRUSA-N	420.513	3.762	30	40	HHEB	
N/C(=N/OCc1cc(Br)ccc1F)c1ccnc(N2CCCCC2)c1	58498732	RQVRCVQBFIGPRE-UHFFFAOYSA-N	407.287	3.811	30	40	HHEB	
C=CCNC(=O)[C@]1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)[C@@H]2CCCO2)C1	72390537	VPMNAKCDEPEXMU-RDPSFJRHSA-N	424.566	3.658	30	40	HHEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1ccccc1	100375151	WCFBJPSLLFMDOX-MAVBTGMRSA-N	411.527	3.992	30	40	HHEB	
C=CCN(c1ccc(C(=O)OC)cc1)S(=O)(=O)c1ccc(Br)cc1	224729046	CTUGNJWGPGHDBL-UHFFFAOYSA-N	410.289	3.617	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)c1	408620057	MROCDTZWNBLWBA-KRWDZBQOSA-N	402.516	3.661	30	40	HHEB	
COc1ccc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc1OC	1210654	NRXCAFWOWAKAMN-BSYVCWPDSA-N	407.382	3.616	30	40	HHEB	
COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2ccc(F)cc2)cc1OC	2219315	GCADHMVFHWSQTD-UHZGMDFESA-N	401.463	3.697	30	40	HHEB	
COc1ccc(C2=C(C(C)=O)Sc3nnc(-c4ccccc4)n3N2C(C)=O)cc1	4518272	JUKTUDAZFHAASC-UHFFFAOYSA-N	406.467	3.502	30	40	HHEB	
CN(C)c1ccc(/C=C2\C(=O)ON=C2c2cccc(I)c2)cc1	8780855	PKIUBTSQXVJVAL-YBEGLDIGSA-N	418.234	3.702	30	40	HHEB	
COc1ccc(/C=C/C(=O)/N=C2\SCCN2C(=O)/C=C/c2ccc(OC)cc2)cc1	9846185	IRIIUHBUSFWEGN-XJHRLUNJSA-N	422.506	3.888	30	40	HHEB	
N#Cc1c(NC(=O)CNc2ccccc2C(=O)NCc2ccco2)sc2c1CCC2	9861416	NUTCSMABRYNSTP-UHFFFAOYSA-N	420.494	3.682	30	40	HHEB	
Cc1nc2cc(C(=O)O[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)ccc2n1-c1ccccc1	10992662	UJGVLNJZGOLJAG-VOIUYBSRSA-N	418.497	3.934	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cc4c(cc3Cl)OCCCO4)cc2C1=O	11004789	BVARSGQOVBZAKR-UHFFFAOYSA-N	412.829	3.536	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C[C@H]1CCCCN1S(=O)(=O)c1ccccc1	11612624	YUWKYKNSWPIELO-QGZVFWFLSA-N	417.918	3.784	30	40	HHEB	
CC1(C)CC(=O)C(C(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)=C(O)C1	12402117	FZLZZJRXFNCGHI-UHFFFAOYSA-N	410.314	3.876	30	40	HHEB	
N#CCc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccccc4)c3c2=O)cc1	12791919	ZHFSLYJLHQFNQK-SFHVURJKSA-N	417.490	3.631	30	40	HHEB	
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3cccs3)cc2)C1=O	19015297	JGYJAICSAIUILO-RTWAWAEBSA-N	424.566	3.610	30	40	HHEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)cc1	36408693	GPBIZKHIOUUCBX-INIZCTEOSA-N	424.570	3.514	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(NCCC3=CCCCC3)o2)cc1S(=O)(=O)N(C)C	40282959	PAWXAHPSIAVDBG-UHFFFAOYSA-N	404.492	3.667	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(COC(C)C)c2C)cc1	78878351	IRKDNVRTVKIADQ-UHFFFAOYSA-N	402.516	3.637	30	40	HHEB	
COc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)c([N+](=O)[O-])c1	100507780	CFMHHMOMTDFSBN-FLFQWRMESA-N	415.409	3.822	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102802468	NHNQXZSEVNYXEO-NHFXJNLRSA-N	415.405	3.925	30	40	HHEB	
COc1ccc(CNC(=O)c2cccc(N/N=C3/N=C(C)C(C(C)=O)=C3C)c2)cc1	105146406	FOECYGHEBJLVPE-HPNDGRJYSA-N	404.470	3.731	30	40	HHEB	
C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(OC)c(F)c1	225098375	MDLSFUFSBQQOAL-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc(O)c2CN1CCOCC1	2432175	IHAFDMKKRKZHEI-WQRHYEAKSA-N	416.271	3.603	30	40	HHEB	
Cc1cccc(C)c1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)C(=O)N1C	4492385	NNTOWDYTUJAESI-FRKCRFBYSA-N	411.483	3.592	30	40	HHEB	
CN(/N=C\c1ccccc1O)C(c1ccccc1O)N(C)/N=C\c1ccccc1O	4758783	GQDOMQSSTFYFTI-URXAUHHJSA-N	404.470	3.734	30	40	HHEB	
COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1[N+](=O)[O-])CC2	8115820	GEPCPTLNCAYACE-CPNJWEJPSA-N	405.204	3.873	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C)o1	9009150	FWFIZCMIRXFTJA-VBKZILBWSA-N	411.454	3.526	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)o2)n(Cc2ccco2)c1C	14242953	REMMIRAVALUNJE-UHFFFAOYSA-N	423.454	3.992	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(F)cc2)cc1	16700792	XEIMHEJFFVOURG-HXUWFJFHSA-N	413.445	3.839	30	40	HHEB	
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1OC	20455591	OELXUOIBPMVCIC-UHFFFAOYSA-N	423.494	3.872	30	40	HHEB	
COCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(Br)ccc21	100872525	IWKINDYFVXMHMD-UZYVYHOESA-N	416.300	3.724	30	40	HHEB	
C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc(OC)c(F)c1	225102672	GGDIIZMAOFHWIX-UHFFFAOYSA-N	400.269	3.978	30	40	HHEB	
C#CCN(C)Cc1nc(C2(O)CCN(Cc3ccccc3C(F)(F)F)CC2)cs1	225470089	ROYSTXZWHSKIDQ-UHFFFAOYSA-N	423.504	3.711	30	40	HHEB	biogenic,in-vitro
Cc1cc(C)n(NC(=O)c2c(-c3ccccc3)nn(-c3ccccc3)c2C)c(=O)c1C#N	653156	TVFDXESJCLAKKV-UHFFFAOYSA-N	423.476	3.882	30	40	HHEB	
C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)c1cc(OC)c(OC)c(OC)c1	4943711	OKRZALNKKURKQX-UHFFFAOYSA-N	409.442	3.591	30	40	HHEB	
C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc(C)c(C)c2c1=O	6111362	ZBECOEASKQWTNF-UHFFFAOYSA-N	402.497	3.647	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(C)cc1	6785142	GHOSGSWDTQEIGL-JBCNATCCSA-N	410.489	3.898	30	40	HHEB	
COC(=O)[C@@H](C)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O	8991974	HTLUKXJDAQFNOR-KHEAKSIKSA-N	416.813	3.763	30	40	HHEB	
N#CCCN(C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCC2)c1ccc(F)cc1	9532914	ZLCVADXSLOAONA-UHFFFAOYSA-N	422.456	3.767	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1cccnc1	13004838	WUNPHSSKFHUTLA-NRFANRHFSA-N	424.497	3.650	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)C)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	19446451	KRZGTLKUGXAMSX-HSZRJFAPSA-N	405.542	3.810	30	40	HHEB	
Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)S2)c1	32916761	VOYVRBLQRGXMLV-VIZOYTHASA-N	414.399	3.717	30	40	HHEB	
O=C1C(=O)N(c2ccccn2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	100439957	BDDQJTVNXLKNNR-WOOAAIBNSA-N	401.378	3.616	30	40	HHEB	
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1	224962000	FCWMTCCFQJHMLY-UHFFFAOYSA-N	409.891	3.825	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)c(OC(C)C)c1	226212138	OUVHIBISADZTJG-OWTHIRDISA-N	408.498	3.648	30	40	HHEB	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)s1	1500328	JQAKPSJKFZHVGE-DEDYPNTBSA-N	415.544	3.718	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cccc(OC)c1	2446823	PXRYDXBXMYQAEN-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
CCn1c(S[C@@H](C)C(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(OC)cc1	3442645	MUOYMGQMQDKTMB-AWEZNQCLSA-N	407.499	3.965	30	40	HHEB	
COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)cc(OC)c1OC	9347850	ZKSYGECSIXPPIH-UHFFFAOYSA-N	416.437	3.587	30	40	HHEB	
Cc1sc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(C#N)c1C	13015867	OMZLXPRVRAXGEG-UHFFFAOYSA-N	403.529	3.664	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)c(C#N)c1-c1ccccc1	19818580	ZXCJIFLQFKSFPC-UHFFFAOYSA-N	415.434	3.957	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)[C@@H]3COc4ccccc4O3)c2)c1	24990199	LLXWGZSYWNKDPV-QHCPKHFHSA-N	413.429	3.652	30	40	HHEB	
N#Cc1ccsc1NC(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	26457260	WRSKROQTXVAIFS-OAHLLOKOSA-N	423.325	3.968	30	40	HHEB	
Cc1cccc(C(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2)c1	100902427	SCCVBVDBZZPXOQ-SFEXGQDGSA-N	420.943	3.564	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	102758963	FGUGHJWIDXEWAP-DNVJHFABSA-N	409.445	3.918	30	40	HHEB	
C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1	408576597	XUBLISRWGHESAG-IBGZPJMESA-N	412.446	3.837	30	40	HHEB	
CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(F)c3)S2)cc1	849283	VWMLWZJTNLBSLC-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
C=C(C)CN1C(=O)[C@@](O)(CC(=O)c2ccc(Br)cc2)c2ccccc21	1320646	XRAXTILJVZJQIM-HXUWFJFHSA-N	400.272	3.832	30	40	HHEB	
CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2cccc(OC)c2)c2nc3ccccc3nc12	2382271	HDXPWJGYACQRMF-XHCMJAMOSA-N	416.485	3.586	30	40	HHEB	
C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C)cc2)c2cc(Br)ccc21	2478966	NLBFBPZKAHSAIZ-FQEVSTJZSA-N	400.272	3.751	30	40	HHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCCCC(=O)O)cc1	6786730	YKWOBVOHVBSNBI-JBCNATCCSA-N	423.465	3.762	30	40	HHEB	
CCOc1cc(/C=C2\CCc3cc(OC)ccc3C2=O)ccc1OCC(=O)N(C)C	8321527	SNYGKWCUZVWRPS-LDADJPATSA-N	409.482	3.773	30	40	HHEB	
C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1-c1occc1C	9515380	VMXFSJGCKITJAA-UHFFFAOYSA-N	414.487	3.739	30	40	HHEB	
C=CCc1cc(OC)c(O[C@H](C)[C@@H](O)c2cc(OC)c(O)c(OC)c2)c(OC)c1	13311410	JJVOBQHHQSQIMW-ZUOKHONESA-N	404.459	3.656	30	40	HHEB	endogenous,in-man
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccnc1	20135425	HRPCARBJXGVSEC-NRFANRHFSA-N	419.481	3.748	30	40	HHEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2cccc(F)c2)CC1	21799484	CFDBRMNMFAHFLQ-MDZDMXLPSA-N	402.429	3.818	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=S)Nc1ccccc1)OCO3	35310785	PLXZEHJIVBWXCP-UHFFFAOYSA-N	405.483	3.624	30	40	HHEB	
C#CCN(Cc1cccc(C)n1)Cc1nc(-c2cc(Br)cs2)no1	72305018	GCTKDINXBDDCAW-UHFFFAOYSA-N	403.305	3.899	30	40	HHEB	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1	95939170	GDUABCBXLVHPQK-DOTOQJQBSA-N	419.909	3.568	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@@H](C(=O)c1ccccc1)N1c3ccc(C)cc3C(C)=C[C@@H]21	101232358	YJULUHDKCLEFCY-BJESRGMDSA-N	412.489	3.639	30	40	HHEB	
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1)C1CCCCC1	102694875	YQFZAIUPLRFKOM-FTFAEBDGSA-N	412.964	3.522	30	40	HHEB	
C=CCn1c(-c2ccc(Cl)cc2Cl)nn([C@@H]2CC(=O)[C@H]3OC[C@H]2O3)c1=S	102992250	ATZDCMHHZHHVHZ-XPKDYRNWSA-N	412.298	3.829	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1	225522686	QUYFOLCVNXKQRO-GOSISDBHSA-N	414.527	3.599	30	40	HHEB	
CC(C)Cn1c(SCc2nc3ccccc3c(=O)n2CC#N)nnc1-c1ccco1	3436718	UMZCWAXXAQJMLX-UHFFFAOYSA-N	420.498	3.720	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1	5345148	XQDYPJUWTCTFOF-IBGZPJMESA-N	413.437	3.582	30	40	HHEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)Nc3sccc3C#N)c2)C1	14626679	LPRIQLNMXHCTIS-ZIAGYGMSSA-N	403.529	3.539	30	40	HHEB	
C=CCOc1ccc(C(=O)N2CCN(Cc3cccc4cccnc34)CC2)cc1OC	14900662	GNALESGJLSLZAZ-UHFFFAOYSA-N	417.509	3.766	30	40	HHEB	
C=CCOc1ccc(/C=C/C(=O)N(CCOC)CC(=O)Nc2cccc(C)c2C)cc1	16010549	RNMIWAIIQFTIQW-SDNWHVSQSA-N	422.525	3.995	30	40	HHEB	
COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1	18209019	MJGOHLWVCWZWTB-BRUSPLQXSA-N	407.417	3.878	30	40	HHEB	
Cc1cc2cc(C#N)c(NCCNC(=S)NCCc3ccccc3)nc2cc1C	35312858	FNRNGPMGWCHDRG-UHFFFAOYSA-N	403.555	3.842	30	40	HHEB	
N#Cc1c(F)cccc1NCCNC(=O)Nc1cc(N2CCCC2=O)ccc1Cl	47842966	YIGIITYSZPALQT-UHFFFAOYSA-N	415.856	3.711	30	40	HHEB	
N#CCCCOc1cccc(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c1	59770845	NKRBEBSVAKIXGI-UHFFFAOYSA-N	421.478	3.670	30	40	HHEB	
CCCN(C)C[C@H]1CCN([C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)C1	106922520	HOBKPAAZXPEGQH-IAGOWNOFSA-N	402.608	3.879	30	40	HHEB	
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc(Cl)cc2)S(C)(=O)=O)c1	408617151	HXUKGAJXOOITQR-CQSZACIVSA-N	408.907	3.698	30	40	HHEB	
COC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)cc2)C1=O	409065357	KXLPBPDLVCDGCQ-HIPSJFSSSA-N	422.462	3.735	30	40	HHEB	
CN(c1ccc(C#N)cc1)S(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	585152358	TVSYVKCXXJBCBJ-UHFFFAOYSA-N	409.442	3.775	30	40	HHEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)ccc2C)c2cc(Br)ccc21	4554843	SUNOYWSEDZKAKY-OAQYLSRUSA-N	412.283	3.506	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccccc3F)n2)cc1	4955668	IDNITYIEFSUBNO-RGVLZGJSSA-N	404.492	3.646	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(F)cc2)cc1OC	8970166	HDWHUKHLXXLNLN-OYHNWAKOSA-N	420.444	3.850	30	40	HHEB	
Cn1cc(/C=C2/Oc3cc(OC(=O)N4CCOCC4)ccc3C2=O)c2ccccc21	9420697	FYYFGOXFYOQWIX-CIAFOILYSA-N	404.422	3.626	30	40	HHEB	
O=S(=O)(N/N=C/c1ccc(Br)cc1)c1ccc(Br)cc1	9491430	WUCGXOPDEAGWME-CXUHLZMHSA-N	418.110	3.524	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cc(C)on2)cc1OC	9507828	GWGYWDQVXSWBAJ-HXUWFJFHSA-N	420.421	3.783	30	40	HHEB	
COc1c(Br)cc(Cl)cc1S(=O)(=O)Oc1ccc(CC#N)cc1	12847145	SXKFZYZQXKTPHU-UHFFFAOYSA-N	416.680	3.945	30	40	HHEB	
COc1ccc(Br)cc1/C=C/C(=O)c1ccc(OCC(=O)O)c(OC)c1	13348566	SVMPESZMWMYLOV-ZZXKWVIFSA-N	421.243	3.826	30	40	HHEB	
CCCCC(=O)N1CCN(c2nc(CCCC)c3c(c2C#N)CC(C)(C)OC3)CC1	13509575	SYNVMNHOPOFXEU-UHFFFAOYSA-N	412.578	3.986	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(F)c2)cc1	16733200	AYTAUVVWLAWBSQ-NRFANRHFSA-N	424.472	3.530	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)c1cc(C)n(CC)c1C	32777092	GNDQSNANFWPJHR-UHFFFAOYSA-N	415.607	3.906	30	40	HHEB	
N#Cc1cccc(NC(=O)c2ccc(NC[C@@H](CO)Cc3ccco3)c([N+](=O)[O-])c2)c1	32829390	HWORFPSNVXSYJS-INIZCTEOSA-N	420.425	3.575	30	40	HHEB	
C[C@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)Nc1sc2c(c1C#N)CCCCC2	69416950	CVDRGRQHAGHKLF-YOEHRIQHSA-N	422.554	3.695	30	40	HHEB	
Cc1noc(C)c1S(=O)(=O)/N=C(\O)CN(Cc1ccccc1)Cc1ccccc1	89532520	WWFRGMDQCRQGFA-UHFFFAOYSA-N	413.499	3.639	30	40	HHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1	102715620	YUOVKHXTWGUMPC-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1O	409304341	JUADZICNYWXWEB-UHFFFAOYSA-N	416.275	3.879	30	40	HHEB	
CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(O[C@@H](C)C(=O)O)cc3)S2)cc1	5512014	SCRGUMVRAYZVFB-CYUIRQCWSA-N	412.467	3.829	30	40	HHEB	
C=CCc1cc(C(=O)N2CCC(C(=O)Nc3ccccc3O)CC2)cc(OC)c1OC	12732247	NSMDXCVBXNJCMF-UHFFFAOYSA-N	424.497	3.629	30	40	HHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)c1c(O)n[nH]c1N2	18196309	UWVVIVXQLCQOEY-ABKXIKBNSA-N	424.438	3.749	30	40	HHEB	
N#Cc1ccc(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)cc1	19927898	PBIBBMFWQNKUOD-UHFFFAOYSA-N	414.288	3.837	30	40	HHEB	
C=CCNS(=O)(=O)c1cc(C(=O)Nc2nc3ccc(C)cc3s2)ccc1Cl	24978163	LAZDKRQUZBPRSK-UHFFFAOYSA-N	421.931	3.975	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)nn(C)c3Cl)c2)c1	25049215	VKYHZJKSDRCKGJ-UHFFFAOYSA-N	407.857	3.821	30	40	HHEB	
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635070	HMJPYOTYMAODMM-HHJOPYFKSA-N	421.371	3.641	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)c2c(C(=O)N3CCCCC3)cnc3ccc(F)cc23)cc1	32926509	QEDGMWDUYCSVKX-UHFFFAOYSA-N	423.469	3.704	30	40	HHEB	
COc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1	34867467	PWDOHOWWPCITGD-UHFFFAOYSA-N	424.570	3.658	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@H]12	61999334	NMKXSEUZYRAJBJ-DHWOPMESSA-N	419.569	3.994	30	40	HHEB	biogenic
CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973720	LHSZKVWZGYCGII-QZOVRRJPSA-N	408.451	3.646	30	40	HHEB	
COc1ccccc1/N=C1/S/C(=C/C(=O)O)C(=O)N1CCc1c[nH]c2ccccc12	101379821	GABPLTXVYLIYIK-DBPHPPTCSA-N	421.478	3.951	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H](CC4)[C@@H]3C2=O)ccc1OCc1ccccc1	226693891	SMXYZILQXMJANA-FSZRFSKESA-N	416.477	3.805	30	40	HHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCCC)cc3)C2=O)cc1	408898308	KUHUBRWWSLFFQF-PGMHBOJBSA-N	418.449	3.544	30	40	HHEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C)cc1	409345573	JPILFTUAEUIOOD-UHFFFAOYSA-N	415.449	3.880	30	40	HHEB	
Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)cc3)C2=O)cc1C	409353954	VGLUKXBVIUNHEI-UNOMPAQXSA-N	421.478	3.881	30	40	HHEB	
N#Cc1ccnc(OC[C@@H]2CCCN(C(=O)Cc3ccccc3Br)C2)c1	1776000929	QDAQTHIVTLYQOC-MRXNPFEDSA-N	414.303	3.576	30	40	HHEB	
COc1ccc(N2CCN(c3oc(-c4ccc(OC)c(OC)c4)nc3C#N)CC2)cc1	2434644	OTYZGNHQYIMISO-UHFFFAOYSA-N	420.469	3.566	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccc(F)cc3)n2C)cc1	2638851	YCKGKSJSIQPXFA-UHFFFAOYSA-N	409.490	3.969	30	40	HHEB	
COc1ccccc1-n1cnnc1SCC(=O)N(CCC#N)c1cc(C)cc(C)c1	3288411	DUJCVRYOWFTYAY-UHFFFAOYSA-N	421.526	3.932	30	40	HHEB	
CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c2c(O)nc2nc(C)nn32)cc1	4386165	HZHKNLOXOFJJEO-QGZVFWFLSA-N	403.486	3.901	30	40	HHEB	
COc1cc(OC)cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nccs2)c1	8216963	TWLXSIQTFQSWNC-INIZCTEOSA-N	412.423	3.536	30	40	HHEB	
COc1cccc(OC)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2	8222487	QPVPWWMKHNMRMN-LLVKDONJSA-N	415.540	3.889	30	40	HHEB	
Cc1ccc(NC(=O)CN(C)CC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1	13071392	CFAUPOOINQUJLM-UHFFFAOYSA-N	410.543	3.706	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)c1	17160090	FPQMJVZCLBWXDE-LJQANCHMSA-N	423.494	3.622	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cc(OC)cc(OC)c1	19928877	FHUZNWUDHOZQEC-UHFFFAOYSA-N	423.498	3.585	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639181	HBBIYPQBBKRDDU-MBNPTUNVSA-N	418.943	3.517	30	40	HHEB	
C=CCc1cccc(CN2CCC(c3cc(=O)[nH]c(-c4ccccn4)n3)CC2)c1O	45167680	GFZBELIHTVKUIW-UHFFFAOYSA-N	402.498	3.646	30	40	HHEB	in-vitro
Cc1ccc(S(=O)(=O)N/N=C2/[C@H]3[C@@H](CC2(C)C)[C@]2(C)CCC[C@]3(C)[C@@H]2O)cc1	102939455	NMSDNZCGHSBWGX-XBGBRNKBSA-N	404.576	3.863	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCc2ccccc2)cc1)S(=O)(=O)c1ccccc1	224468327	XMEHSVMKHRGKSR-UHFFFAOYSA-N	420.534	3.994	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1	409403707	AROCRMIHKLYGMX-DSIZOQBWSA-N	416.355	3.986	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccc(Cl)cc1	1450380	WFXJSJUBBOKHCB-IBGZPJMESA-N	422.872	3.600	30	40	HHEB	
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1c1ccc(Cl)c(/C(O)=N/c2nccs2)c1	4659977	NVTMTBNPTCJRRH-OWLDWWDNSA-N	401.875	3.968	30	40	HHEB	
CC1(C)Cc2c(ccc3ccccc23)C2=C(C(=O)N3CCCCCC3)C(=O)C(=O)N21	6050281	PDKJJJBVYUWFMI-UHFFFAOYSA-N	402.494	3.700	30	40	HHEB	
COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)c1ccccc1	6393863	ITMMMVBSJOTQKG-KRWDZBQOSA-N	401.260	3.969	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccncc1	6907607	VXTYRHXGABWQSS-OAHLLOKOSA-N	407.499	3.848	30	40	HHEB	
COc1ccc([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCC3)c(OC)c1	7739455	KFFMQDFAGFGJDM-GOSISDBHSA-N	411.527	3.901	30	40	HHEB	
N#CCSc1ccccc1NC(=O)CNc1ccccc1I	15289740	UHQKLGURNJNEMR-UHFFFAOYSA-N	423.279	3.957	30	40	HHEB	
C=CCOc1ccc(-c2nc3s/c(=C\c4ccc(SC)cc4)c(=O)n3n2)cc1	16736443	QNDLWMZLENFFIT-AQTBWJFISA-N	407.520	3.652	30	40	HHEB	
C=CCN(Cc1cccs1)C(=O)c1cccc(S(=O)(=O)NC2CCCC2)c1	24451399	PGFSVOQOGLSBBZ-UHFFFAOYSA-N	404.557	3.797	30	40	HHEB	
N#C[C@@H](c1nc2ccccc2[nH]1)c1cnn(-c2ccccc2)c(=O)c1Br	27643790	QHFWCQASMACVPN-CYBMUJFWSA-N	406.243	3.527	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(C#N)cc5)CC4)[C@H]3C[C@@H]12	61999330	NMKXSEUZYRAJBJ-HROMDODWSA-N	419.569	3.994	30	40	HHEB	biogenic
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)c(OC(C)C)c1	100302045	OUVHIBISADZTJG-YSNUINFUSA-N	408.498	3.648	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2c[nH]c3ccccc23)[C@H]1c1ccccc1	102744054	YEAKMHICROJYOS-JBCNATCCSA-N	403.482	3.541	30	40	HHEB	
O=C1OC[C@@H](COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O1	169797592	MRESUROCFROTTD-SCSAIBSYSA-N	400.140	3.642	30	40	HHEB	
COc1cc(N2CCOCC2)ccc1/C=N\c1ccccc1I	409249232	MXFMWIQFJIMIKM-MOSHPQCFSA-N	422.266	3.887	30	40	HHEB	
C=CCN1c2cccnc2-n2cccc2[C@@]12CCN(C(=O)c1cccc(C)c1O)C2	585106991	NHPFYTMLVXWSHF-DEOSSOPVSA-N	400.482	3.634	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2)cc1	4311847	IDSKRDRAAXFECX-NRFANRHFSA-N	408.498	3.615	30	40	HHEB	
Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	4688506	SFTVDGWACDQODK-UHFFFAOYSA-N	415.401	3.953	30	40	HHEB	
CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cnc3ccccc3n2)C2=C(CCCC2=O)N1	5095346	QIBBVLWWZQFVFP-HSZRJFAPSA-N	411.465	3.631	30	40	HHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(Cl)c(Cl)c1	8996251	CYIKDXQNKRMINZ-HVESIFNPSA-N	423.296	3.960	30	40	HHEB	
COC(=O)c1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1	9404823	ZKXHEMSAYFMMOH-NSHDSACASA-N	413.524	3.658	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccc(O)c1	19761122	CRZLNFNCDDWOPR-GAJHUEQPSA-N	419.477	3.935	30	40	HHEB	
N#Cc1cccc(CN2C(=O)N(Cc3ccccc3)S(=O)(=O)c3ccccc32)c1	21658085	ODTRTRPSXVYQRX-UHFFFAOYSA-N	403.463	3.889	30	40	HHEB	
Cc1oc(-c2nc(C#N)c(N3CCCC3)o2)cc1S(=O)(=O)N(C)c1ccccc1	40288259	WRMWAIWWVQBCPL-UHFFFAOYSA-N	412.471	3.540	30	40	HHEB	
C=CCc1cc(CN2[C@@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OCC	100765839	RPYMZDVJDSKHQL-WOJBJXKFSA-N	411.546	3.571	30	40	HHEB	
Cc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1	102863048	MWMWNDJSUZAYMO-MRJHHRETSA-N	401.466	3.704	30	40	HHEB	
O=C1CSC(=S)N1/N=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	409345265	KNNGRPHVCBWKJQ-AWQFTUOYSA-N	410.480	3.792	30	40	HHEB	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(-c3ccc(Cl)cc3)c2nc1C#N	943957	CCXUMPVNOJIJJB-UHFFFAOYSA-N	410.828	3.943	30	40	HHEB	
CC/[N+]([O-])=C/c1ccc(O[C@H](C(=O)c2ccc(Cl)cc2Cl)n2cncn2)cc1	2358777	OEBAKDKHAXEFQF-QUPALOHBSA-N	419.268	3.995	30	40	HHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2C)cc1	4681014	IQWNBVLUSNLLMA-XOMICKMZSA-N	403.891	3.939	30	40	HHEB	
CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc([N+](=O)[O-])cc1	5923814	ZCKNMMFKKKFMFP-OAHLLOKOSA-N	412.471	3.745	30	40	HHEB	
C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCOC)c1	8378557	JKQHQSNRXUJVRD-NRFANRHFSA-N	405.450	3.940	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21	9167291	MSRIUUKHCBZQKB-UHFFFAOYSA-N	418.490	3.705	30	40	HHEB	
N#CCCN(Cc1ccco1)C(=O)COC(=O)c1cccnc1Oc1ccccc1	14641095	PNPQYDQYNKEVHR-UHFFFAOYSA-N	405.410	3.566	30	40	HHEB	
COc1cc(/C=N/Nc2nc3ccccc3[nH]2)cc(I)c1OC	16195153	UOLMUDQKDCRUME-GIJQJNRQSA-N	422.226	3.631	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccs1	22732359	DZHQWXAAAHSTJW-HNNXBMFYSA-N	423.947	3.845	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1	104182417	KCQRCUASVFUAIC-WOOAAIBNSA-N	405.841	3.752	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)N(Cc3cccnc3)C(C)=C2C(=O)OC)cc1OC	408793869	GJESTBPJAGOYML-UNOMPAQXSA-N	420.465	3.528	30	40	HHEB	
CCCCCCCCCNC(=O)N[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C	2140061	BARGXDSYDJLKHB-OAQYLSRUSA-N	405.539	3.960	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)Nc2ccccc2OC)nnc1-c1ccccc1OC	2230766	DVIUDGINBCMEHP-UHFFFAOYSA-N	410.499	3.879	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1	4987398	IIWNREVGGZKXFU-MAUKXSAKSA-N	407.466	3.717	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	5019154	CELONTQVWDTBAW-DLBIPZBISA-N	405.410	3.694	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccccc3[C@@H](C)CC)cc2C1=O	5569841	BQEUQNFZXNCCFS-HNNXBMFYSA-N	420.465	3.778	30	40	HHEB	
CN(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1	6812724	HYCSXHSMNDFCNL-VQIMIIECSA-N	412.511	3.571	30	40	HHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(C)cc1	9582695	JCPHEOBBZRFKKI-UHFFFAOYSA-N	424.501	3.817	30	40	HHEB	
COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cccc(Cl)c3)S2)cc1	12417116	CBUFNIQISVZYKC-VFOOBRQFSA-N	403.891	3.939	30	40	HHEB	
COc1cccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccs4)CC3)o2)c1	12418771	RQJGQVBZIRGFOR-BQYQJAHWSA-N	420.494	3.749	30	40	HHEB	
COc1ccc(Cl)cc1C(=O)N1CCC(C(=O)Nc2sccc2C#N)CC1	24844625	IZQHRGQUNUMCAB-UHFFFAOYSA-N	403.891	3.773	30	40	HHEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)c1cc2c(s1)CCCCC2	35362660	BVULDQLKHFAKSO-UHFFFAOYSA-N	417.556	3.740	30	40	HHEB	
COc1cccc(CNC(=O)C2CCN(c3c(C#N)cnc4ccccc34)CC2)c1	38654336	QUALGNVYOBQESF-UHFFFAOYSA-N	400.482	3.648	30	40	HHEB	
N#Cc1ccc(CN(CN2C(=O)NC3(CCCCCC3)C2=O)CC(F)(F)F)cc1	40118696	HZYVFSXJTMOONF-UHFFFAOYSA-N	408.424	3.525	30	40	HHEB	
O/N=C(\c1ncc(C(F)(F)F)cc1Cl)N1CCN(c2ccc(F)cc2)CC1	100467730	TUOWVZALXAMCRA-LFVJCYFKSA-N	402.779	3.851	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccccc2F)S/C1=N/S(=O)(=O)c1ccccc1	100913093	XFIGXQLATSLTPE-WMUNDEBQSA-N	402.472	3.673	30	40	HHEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccc(Oc3ccccc3)cc2)C1=O	101405732	YLVYVHMCJHYQQL-LKUDQCMESA-N	415.478	3.737	30	40	HHEB	
Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	408850502	AYWZSHHIFDEQPC-RMORIDSASA-N	422.393	3.645	30	40	HHEB	
CC1(C)SC(=S)N(/N=C/c2ccc(O)cc2)[C@@H]1N(O)C(=O)NC1CCCCC1	1445197	RHWOETSLUPYWLP-DDLUMYACSA-N	422.576	3.898	30	40	HHEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OC(=O)c1ccc(C)cc1	2077397	INGRJUJUHNUPNM-HZHRSRAPSA-N	424.478	3.535	30	40	HHEB	
C=CCc1cccc(/C=N/n2cnc3c([nH]c4ccc(Br)cc43)c2=O)c1O	2273739	WNCNNRSYFXRBMP-AUEPDCJTSA-N	423.270	3.957	30	40	HHEB	
O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2cccnc2)N1Cc1ccco1	4306440	QPXDLSDWPMVGJF-MZKWWRRPSA-N	408.458	3.891	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc(O)cc1)c1ccc(Cl)cc1	6651587	ALYTTZOEAQGNFM-QGZVFWFLSA-N	407.813	3.619	30	40	HHEB	
C[C@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1	7407338	HDLOIFUBSXIWAB-INIZCTEOSA-N	401.470	3.949	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nonc2N[C@H]3c2ccc(O)cc2)cc1	12389297	ABLXFKFCSRJBFC-VLIAUNLRSA-N	404.426	3.763	30	40	HHEB	
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	32639180	HBBIYPQBBKRDDU-BOJWAVRLSA-N	418.943	3.517	30	40	HHEB	
CCOc1cc(C#N)cc(Cl)c1OC(=O)[C@@H]1CC(=O)N(c2cccc(OC)c2)C1	40059507	RDIMVISBHDNBKC-CQSZACIVSA-N	414.845	3.577	30	40	HHEB	
N#Cc1cccnc1NCCNC(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	103532705	FDRCTPJJIPMEHR-SNEKZUEESA-N	417.351	3.605	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(C#N)c2)Cc2ccccc2)cc1	225998780	ZGVFLBSHGUBCKH-UHFFFAOYSA-N	419.506	3.696	30	40	HHEB	
C=CCOc1c(CC=C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OCC	409404058	JXTLRNGRLFKWAI-IDPBPBMLSA-N	406.482	3.520	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2O)nnc1-c1ccccc1O	409410931	AREQPKKPYFKVAL-UHFFFAOYSA-N	416.890	3.927	30	40	HHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccc(F)cc1	657891	MWVLGUAYFBLHTC-OEAKJJBVSA-N	414.458	3.726	30	40	HHEB	
COc1ccc(-c2n[nH]cc2-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1	4908479	NQELPTUAIYMSEO-UHFFFAOYSA-N	405.421	3.879	30	40	HHEB	
CCn1cc(/C=C2/Oc3cc(OS(C)(=O)=O)ccc3C2=O)c2cc(OC)ccc21	9422327	RQTFYPJRQJAOHR-AWQFTUOYSA-N	413.451	3.624	30	40	HHEB	
COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccco1	13689308	UPJNJKNWXLRSMU-LJQANCHMSA-N	408.385	3.601	30	40	HHEB	
N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(Oc3ccccc3)cc2)cc1	13942130	VOYSDOBFTNCNDL-UHFFFAOYSA-N	401.422	3.944	30	40	HHEB	
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(nc(N3CCCCC3)[nH]c1=O)N2	20673915	OMLPGDSJELUHCU-KRWDZBQOSA-N	410.905	3.978	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)N3CCc4ccccc43)nc2cc1OC	34791606	KRTYHMXUMAFLRB-UHFFFAOYSA-N	405.479	3.805	30	40	HHEB	
C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccccc1	59523044	CVWJTCCOLJXJHS-FZWUDDDMSA-N	416.503	3.992	30	40	HHEB	
COC(=O)[C@H]1C(=O)C=C(Nc2cc(OC)ccc2OC)C[C@H]1c1ccc(OC)cc1	1080007	JWSWEBNFSXSIMS-PGRDOPGGSA-N	411.454	3.554	30	40	HHEB	
N#CCCN(CCC#N)c1ccc(/C=C2\SC(=S)NC2=O)cc1Br	1652384	HTMBEOWUVUPUSS-UVTDQMKNSA-N	421.345	3.572	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nc2sccc2c1=O	3342299	LPGRGESTWPVFFG-UHFFFAOYSA-N	416.915	3.900	30	40	HHEB	
N#C[C@H](C(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1)c1ccccn1	8166239	DNKWVGAACVBPHK-FQEVSTJZSA-N	417.490	3.713	30	40	HHEB	
Cc1ccnn1-c1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)cc1	8254951	DTIGDRFLOQYFPS-AWEZNQCLSA-N	408.845	3.890	30	40	HHEB	
Cc1ccc(/C=N/NC2=NC(=O)C[C@@H](C(=O)Nc3ccc(Cl)cc3)S2)cc1	9331228	PLSVOALVKWSUHD-XYHOIZSOSA-N	400.891	3.599	30	40	HHEB	
O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1cccc([N+](=O)[O-])c1	17028488	BFQNOONFYJGQGW-CQSZACIVSA-N	406.261	3.819	30	40	HHEB	
N#CCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCO2)c1ccccc1F	20947716	KHXJEQQSBUKNLP-LJQANCHMSA-N	409.461	3.681	30	40	HHEB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1cccc(C(=O)NCc2ccccc2)c1	26479004	PVWMMVOTZCKSID-OIBXWCBGSA-O	409.550	3.908	30	40	HHEB	
C#CCOc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC	32106183	ALXIXIGIBHKRBV-CQSZACIVSA-N	423.860	3.768	30	40	HHEB	
COc1ccccc1/C=C/c1nc(C#N)c(N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)o1	32123932	PBLJDLOQTYXYQO-WADNSWHXSA-N	414.465	3.511	30	40	HHEB	biogenic
COC[C@]1(C#N)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1	218213453	OAHMHSUIDGBJIW-FGTMMUONSA-N	406.301	3.545	30	40	HHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc(Cl)c1	408536184	QDZNVXPSOKTBPS-AWEZNQCLSA-N	420.650	3.704	30	40	HHEB	
N#Cc1c(N)n(-c2ccccc2I)c2nc3ccccc3nc12	2306226	GWIWSJXOFQCQQL-UHFFFAOYSA-N	411.206	3.632	30	40	HHEB	
COc1ccc(/C=N/n2cn[nH]c2=S)cc1COc1ccc([N+](=O)[O-])cc1Cl	2791703	YFDXWYRKSABDSH-DNTJNYDQSA-N	419.850	3.972	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2cc(Cl)c(O[C@@H](C)CC)c(OCC)c2)C(=O)NC1=S	4723866	PDMDDYALFKXIAW-CJAAZZPWSA-N	422.934	3.729	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2NS(=O)(=O)Cc2ccccc2)c1	5598884	QGGFZTZVQXDLBH-FYJGNVAPSA-N	411.439	3.993	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CN(C)CC(=O)Nc2c(C)cc(C)cc2C)cc1	13096112	ORCMLTSHAVDHPI-UHFFFAOYSA-N	406.530	3.737	30	40	HHEB	
COc1ccccc1NC(=O)[C@@H]1CC(=O)N(C)/C(=N/c2ccc(Cl)cc2)S1	13423910	UCJQKRUPRQDTQW-XOMICKMZSA-N	403.891	3.939	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)Nc3nc(C)cs3)nc2cc1OC	35288612	ODFWHZYASXWFRR-UHFFFAOYSA-N	400.485	3.619	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc2cc1OC	35288750	DCYKYPNKWUBOSD-UHFFFAOYSA-N	422.462	3.870	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccn2)s1	102741447	VDLKYBLYBIWQTM-MRPLLJTBSA-N	412.496	3.744	30	40	HHEB	
CC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=C/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@]12C	118935775	DYZQSOYFSLCQGL-JZIWJMCNSA-N	401.576	3.846	30	40	HHEB	
C=CCOc1cccc(NC(=O)CCCN(c2ccc(CC)cc2)S(C)(=O)=O)c1	222645656	YOXGTRVRLXGXRB-UHFFFAOYSA-N	416.543	3.999	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)ccc1OCc1ccc(C(=O)O)cc1	408750849	SLCITZINBQQNLN-KSEXSDGBSA-N	422.397	3.722	30	40	HHEB	
C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1cccnc1)c1ccc([N+](=O)[O-])cc1	408981379	BAQWYFYSUXTASB-QADUPLGGSA-N	415.453	3.757	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(N3CCCC3)c(C)c2)C1=O	409080842	NZCMGJGZKWEXTD-LGMDPLHJSA-N	414.527	3.553	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1	409167120	HMRZIMQOHTVTAC-CPNJWEJPSA-N	424.478	3.935	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(C)cc2)N=C1SCC(=O)NCc1ccccc1	625435	SCLLUASYLAFNSW-XSFVSMFZSA-N	405.523	3.770	30	40	HHEB	
C=CCn1c(SCC(=O)NCCOC)nnc1-c1cc2c(s1)CC[C@@H](CC)C2	3382630	PYVBFNCZYNCPNA-CQSZACIVSA-N	420.604	3.562	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(F)cc2)c2ccccc12	4818986	HWSWHKDGQZHUPT-NNCZZJHOSA-N	413.452	3.970	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1cccc(NC(=O)c2cccc(C#N)c2)c1	6213828	YTMKWWTVGUVVPZ-UHFFFAOYSA-N	407.451	3.620	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(-c3ccc(F)cc3)o2)cc1[N+](=O)[O-]	7156137	RAFPJRZCSARTII-RGVLZGJSSA-N	403.391	3.615	30	40	HHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc(OCC)c1O	9311527	LSRQFRKBZWSVJZ-LDADJPATSA-N	422.506	3.659	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc(C)cs2)nc2cc(Cl)ccc2c1=O	9353846	DNIGIMYCQNDQRZ-UHFFFAOYSA-N	406.920	3.732	30	40	HHEB	
COc1cccc(NC(=O)COc2ccc(C(=O)OCc3ccc(C#N)cc3)cc2)c1	10787604	JGHHDBZITUHZGO-UHFFFAOYSA-N	416.433	3.941	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccccc1F	20132019	DHLPSVLCOUWKSZ-FQEVSTJZSA-N	408.429	3.712	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccco1	20134234	SXGRIDCWMODLTD-FQEVSTJZSA-N	412.486	3.598	30	40	HHEB	
COCCN(CCOC)Cc1c(O)ccc2c1O/C(=C\c1ccc(Cl)cc1)C2=O	20533228	OONDYOQHFHOEJL-MOSHPQCFSA-N	417.889	3.757	30	40	HHEB	
C/N=C1/S/C(=C\c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C(=O)N1C	59104997	RWNBVKJUQJUEAC-ZBSOPDNXSA-N	400.460	3.543	30	40	HHEB	
COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc(C#N)c4)C3=O)n2)cc1	100006052	GDBHRMFFXGJKAG-NCELDCMTSA-N	416.466	3.881	30	40	HHEB	
CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)c1cccnc1	409001807	KSATTYRFNVMLPT-CYBMUJFWSA-N	415.309	3.851	30	40	HHEB	
O=C(COc1ccc(/C=N\c2ccccc2F)cc1Br)N1CCOCC1	409376478	AZWSVYUIKFWBHA-UUYOSTAYSA-N	421.266	3.576	30	40	HHEB	
Cc1cc(/N=C2/C(=O)N(CN3CCOCC3)c3ccccc32)ccc1Br	5535275	XOBFHUOMJFPVEX-ZBJSNUHESA-N	414.303	3.515	30	40	HHEB	
C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nc2scc(C3CC3)c2c1=O	9284207	UKEWFTGAPNLSIE-UHFFFAOYSA-N	423.519	3.867	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccccc2)cc1OC	17029289	KNVRRPMBPGDYSC-ZHRRBRCNSA-N	402.454	3.711	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1	20103389	GGBTYDZGMGSMEC-HXUWFJFHSA-N	423.469	3.515	30	40	HHEB	
S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cc2c(cc1Br)OCO2	196451727	KBEDMAXDUPXADA-QGMBQPNBSA-N	403.261	3.981	30	40	HHEB	
Cc1cccnc1CN1CC(F)(F)C[C@]2(CCCN(c3cccc(C#N)c3)C2=O)C1	306127180	FQXUDKWJSZNLKS-JOCHJYFZSA-N	410.468	3.916	30	40	HHEB	
COc1ccc(/N=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1Cl	408806869	CARVUMRLLOWEOG-NVIPHDJISA-N	402.878	3.773	30	40	HHEB	
CCN(CC)c1nc(N)c2c(N)n(-c3ccc(OC)cc3)c(=S)c(C#N)c2c1C#N	2641159	UQWMFJSQUUZAHP-UHFFFAOYSA-N	419.514	3.518	30	40	HHEB	
C=CCn1c(COc2ccccc2C)nnc1SCc1nc2ccccc2c(=O)[nH]1	4735912	CMFYIMRVTZSJRV-UHFFFAOYSA-N	419.510	3.880	30	40	HHEB	
O=C1CCCC2=C1[C@@H](c1ccco1)c1c(ncn3nc(-c4ccccc4O)nc13)O2	5348885	RPYYAWRBDGJLSK-GOSISDBHSA-N	400.394	3.621	30	40	HHEB	
C[C@@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	8231129	QSNZDZFDFYLSAT-ZDUSSCGKSA-N	411.333	3.595	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1ccccc1C(=O)OCc1ccc(C#N)cc1	9840208	KRYMBRMWGZWAEW-UHFFFAOYSA-N	406.463	3.740	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3cnc[nH]3)[C@H]2c2cccc(F)c2)cc1	36612995	GOZMORRQXKBHCM-FQEVSTJZSA-N	405.429	3.678	30	40	HHEB	
N#Cc1cnn2c(O)cc(CSc3nn(-c4ccc(F)cc4)c(=S)s3)nc12	40127398	GWSZWJHYNARHBP-UHFFFAOYSA-N	416.488	3.715	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	102927152	SOZWOHFEKZTYPY-YDJIHCHBSA-N	406.388	3.982	30	40	HHEB	
COc1cc(/C=N\Nc2nc(C)cc(C)n2)ccc1OCC(=O)Nc1ccccc1C	409013928	OOMLYRNABLETHZ-CFRMEGHHSA-N	419.485	3.874	30	40	HHEB	
CCOC(=O)c1cc(-c2ccc(/C=N\N3C(=O)CSC3=S)o2)ccc1Cl	409216082	HVXQEJATMMETMJ-UWVJOHFNSA-N	408.888	3.971	30	40	HHEB	
O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc(O)c2CN1CCOCC1	2217471	VIGUDAYCOVUKPB-WQRHYEAKSA-N	416.271	3.603	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(O)c(OC)c1	4406222	SMBZXELZRDVSAT-RHZWSATBSA-N	408.454	3.632	30	40	HHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C(\C)C(C)C)c([N+](=O)[O-])c1	4865440	SKTHEXSJNLZKIU-CPNJWEJPSA-N	406.464	3.848	30	40	HHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(OC)cc1	5799405	XODWHYOQZUOGTH-HOGKFDNTSA-N	422.525	3.849	30	40	HHEB	
COc1ccc([C@@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2ccco2)C3)c(OC)c1	12409124	IVVCTVIXEQIJBU-WYRIXSBYSA-N	408.414	3.659	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccnc2)cc1	13161821	YBPSSZMIXVLQMG-OAQYLSRUSA-N	424.497	3.875	30	40	HHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1	13388832	RHLOGLCHSMRFDX-QBEKEKFNSA-N	412.471	3.883	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)S/C1=N/c1nnc(CC)s1	16770012	SCTFJLUEONMVJT-FOYOAPBKSA-N	400.485	3.589	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2)[C@@H]1c1ccccc1	16956207	RXGDVBFNQKQBHT-NRFANRHFSA-N	409.482	3.946	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634340	QMVQRKDJSCCYMC-MMTAYPJXSA-N	421.371	3.641	30	40	HHEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2ncc(-c3cccc(Cl)c3)o2)C1=O	40060188	TWMDKHOULHWYGJ-OAQYLSRUSA-N	406.829	3.834	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1[N+](=O)[O-])c1cccs1	85409733	VTJFBOALWGFTQH-CQSZACIVSA-N	413.436	3.896	30	40	HHEB	
CC(C)c1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101316547	DVIJFZWMGGGUDV-QSDHIIRHSA-N	414.552	3.725	30	40	HHEB	
O=C1/C(=N/Nc2ccccc2O)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1	4672250	HNKZDRFDJUBUQR-BSYVCWPDSA-N	401.382	3.519	30	40	HHEB	
O=C(O)c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2)cc1	5254328	MXJMMCBXUOCHEE-LPYMAVHISA-N	414.414	3.738	30	40	HHEB	
CCCCn1c(SCc2ccc(C#N)cc2)nc2cc(S(N)(=O)=O)ccc21	6167926	SSOBZRVOOITYEB-UHFFFAOYSA-N	400.529	3.648	30	40	HHEB	
Cc1ccc(C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)cc1NC(=O)c1ccco1	8185559	RLBRQQODLWBIMF-MRXNPFEDSA-N	423.469	3.728	30	40	HHEB	
CCOC(=O)Cc1csc(SCC(=O)N(CCC#N)c2cccc(Cl)c2)n1	8882071	CIRYGEZJKNHWMS-UHFFFAOYSA-N	423.947	3.941	30	40	HHEB	
N#Cc1c(CCCNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)n[nH]c1N	12582878	MPWIKNFCZWVKSS-UHFFFAOYSA-N	412.453	3.548	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1	13216508	XPHIWNCHMRYWTQ-GOSISDBHSA-N	401.484	3.760	30	40	HHEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1CCN(C)C	20135536	YIYGLQRRSNSQOO-NRFANRHFSA-N	420.465	3.581	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccccc3F)nc2c1	35291504	JKRHRLWBLONZBL-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)Cc2cccc3ccccc23)cc1	40134685	NARGWRGKMOBWHF-LVWGJNHUSA-N	421.522	3.834	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1ccc(Br)cc1	102538496	CNTKULWQUYZGTF-UYTDBDHRSA-N	420.259	3.500	30	40	HHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408917084	MFYFFWNMBCQOQE-XDHOZWIPSA-N	424.434	3.852	30	40	HHEB	
C#CCOc1c(CC=C)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1OCC	409134113	NCDFJPYROQPFJB-NBVRZTHBSA-N	401.484	3.509	30	40	HHEB	
Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCC2)c1	2239838	OIQBQCZDCUOTGJ-HXUWFJFHSA-N	406.511	3.885	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nnc(CCC)s2)nnc1-c1ccc(F)cc1	4736245	FIHWJKPZZGTFLA-UHFFFAOYSA-N	418.523	3.805	30	40	HHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccco5)nc4c32)cc1	5346086	XOYFBRHPISLVOO-GOSISDBHSA-N	402.410	3.780	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2c(c1)OCO2	9290050	KUGQBIKVPYXNQR-UHFFFAOYSA-N	424.482	3.599	30	40	HHEB	
COc1ccc(C(=O)C2CCN([C@H](C)C(=O)N(CCC#N)c3ccccc3)CC2)cc1	14327909	YFTWVJOYKFVYIL-LJQANCHMSA-N	419.525	3.925	30	40	HHEB	
Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(-n2cnnc2)c1	32646676	SEGVETONNXZUBG-AWEZNQCLSA-N	407.499	3.651	30	40	HHEB	
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc(OC)c(Cl)c1	224964520	HEQVEUZCHGBNLT-UHFFFAOYSA-N	409.891	3.825	30	40	HHEB	
Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)c2)cc1	251505367	YCEIIVDIPQMCJQ-JGDPOZECSA-N	412.489	3.961	30	40	HHEB	
COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)cc2)c1C#N	713410	SNGYNSJAEYTRLY-UHFFFAOYSA-N	406.305	3.901	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)c1	5408597	AOBWWXSHAQTGQQ-NRFANRHFSA-N	415.449	3.654	30	40	HHEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1	5446062	AAVOLQQAPNBXGV-UNMCSNQZSA-N	420.509	3.818	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(Cl)cc1	6621549	WAJWUPVPGOBNOF-IBGZPJMESA-N	415.873	3.963	30	40	HHEB	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O	9493462	ZSUPCSNIJSROSQ-FYJGNVAPSA-N	424.460	3.941	30	40	HHEB	
COc1cccc(N/C(S)=C(\C(=O)c2ccc3c(c2)OCCO3)[n+]2ccccc2)c1	13299080	HCNNWMCGVGJOAV-UHFFFAOYSA-O	421.498	3.805	30	40	HHEB	
CC(C)Cn1c(SCc2cc(O)n3ncc(C#N)c3n2)nnc1-c1ccccc1F	40122847	DURWADRCIMVMBN-UHFFFAOYSA-N	423.477	3.652	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(OC)c(OC)c1	224815790	NDKUGXMAXSRMEA-UHFFFAOYSA-N	419.499	3.570	30	40	HHEB	
COc1cc(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O	409301191	BPFXKGBYKCHGKU-UHFFFAOYSA-N	422.666	3.717	30	40	HHEB	
COc1ccc(Cl)c2sc(N3C[C@@H]4CN(c5ncccc5C#N)C[C@H]4C3)nc12	2087059441	RBUFATJSIMZTSA-KBPBESRZSA-N	411.918	3.798	30	40	HHEB	
N#Cc1c(NC(=O)C[n+]2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCC2	3362604	RWCYEQBHSHTTRF-UHFFFAOYSA-O	402.499	3.656	30	40	HHEB	
N#CCCn1c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)nc2ccccc21	3447534	DNSHDCABKDODQD-UHFFFAOYSA-N	421.526	3.517	30	40	HHEB	
COc1ccccc1C/N=C1\NC(=O)[C@H](CC(=O)Nc2cccc3ccccc23)S1	8488259	ADDQJOQQSRLXJU-FQEVSTJZSA-N	419.506	3.965	30	40	HHEB	
N#C[C@]1(C(N)=O)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]21	9161261	XNGOCAXWCZNQQO-AALWMKDKSA-N	419.484	3.933	30	40	HHEB	
Cc1sc2nc(SCC(=O)N(C)CCC#N)n(C3CCCC3)c(=O)c2c1C	11386182	FETIJJLQOQOYQE-UHFFFAOYSA-N	404.561	3.654	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1ccccc1	20149676	IFWKUKCMWMXCTI-GOSISDBHSA-N	413.543	3.680	30	40	HHEB	
N#Cc1ccc(CN2CCN(CC(=O)Nc3cc(Cl)ccc3Cl)CC2)cc1	22918454	YGIDRTAADPLQJB-UHFFFAOYSA-N	403.313	3.621	30	40	HHEB	
Cc1oc(-n2cccc2)c(C#N)c1C(=O)N[C@H](C)c1nc(-c2ccc(F)cc2)no1	58172411	GKTPMEDAFVLJRU-GFCCVEGCSA-N	405.389	3.931	30	40	HHEB	
CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3F)CC(=O)N2C)cc1	83305779	CFKYTRBNJIBNLP-SLNYWTKHSA-N	401.463	3.815	30	40	HHEB	
COCCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)cc1	105757660	MCXQQOIHWOHRLK-OLRQPGBRSA-N	417.918	3.947	30	40	HHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1Cl	107536325	NRZGBSFLCVISIM-YBEGLDIGSA-N	401.274	3.776	30	40	HHEB	
N#Cc1ccccc1COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl	3536600	RNFSTTRPBDFZKH-UHFFFAOYSA-N	418.902	3.743	30	40	HHEB	
COc1ccc(/C=N/OCC(=O)NC(c2ccccc2)c2ccccc2)cc1OC	5404768	LMMAFKCGZFAZEO-PCLIKHOPSA-N	404.466	3.960	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4cc(OC)cc(OC)c4)CC3=O)n2)cc1	9423750	UCFIJDKTTAPRIB-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN2CCSc3ccccc32)n(C[C@H]2CCCO2)c1C	9911165	KQVUHOHZDIHKJE-QGZVFWFLSA-N	410.543	3.706	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	13042900	SQBKNYVTGFCJNR-IBGZPJMESA-N	401.378	3.773	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(c4ccc(OC)cc4OC)CC3=O)n2)cc1	13549549	SYBMRBMVKOHVHE-UHFFFAOYSA-N	423.494	3.553	30	40	HHEB	
COCCC/N=C(\S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1	13658067	RKJOJIYXCKQCRM-UHFFFAOYSA-N	411.575	3.558	30	40	HHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc([N+](=O)[O-])ccc2O)c1	19863772	YEWPOUMZCXXLJY-RPCWHEIMSA-N	412.402	3.763	30	40	HHEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1	20132634	ZQFWFWRXMHYWAP-OAQYLSRUSA-N	420.465	3.581	30	40	HHEB	
C=CCNC(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1	22276748	MSALEODDQVTRQT-UHFFFAOYSA-N	412.433	3.511	30	40	HHEB	
Cc1cc(C)c2cc(C#N)c(NCCCNS(=O)(=O)c3ccc(F)cc3)nc2c1	35291499	IUPFVRULSXQFJU-UHFFFAOYSA-N	412.490	3.643	30	40	HHEB	
C[C@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c(/C=N/NC(N)=S)cc1[N+](=O)[O-]	408976724	SOIXGXJOMYYRDW-RHJMSYDWSA-N	418.567	3.520	30	40	HHEB	
COc1ccc(Cl)cc1-n1c(C)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1C	409410152	ZNEUZGSQTMFYHX-LATRNWQMSA-N	423.900	3.897	30	40	HHEB	
O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1cccc([N+](=O)[O-])c1	2359903	MMOLXPKPKULZLN-OEAKJJBVSA-N	400.394	3.766	30	40	HHEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Br	8783388	XFGLCXAGUDUELQ-AWEZNQCLSA-N	406.276	3.549	30	40	HHEB	
COc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)c1	12418466	VLXNWAGGHNGWPJ-UHFFFAOYSA-N	422.872	3.838	30	40	HHEB	
COc1ccc(/C=C2\Oc3c(ccc4c3CN(C(C)C)CO4)C2=O)c(OC)c1OC	12442576	SFAPEWDGITXWST-GRSHGNNSSA-N	411.454	3.889	30	40	HHEB	biogenic
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@@H](CC5)[C@@H]4C3=O)o2)c1	15220904	GTEDFCAJNSRIDG-QTUXVDGTSA-N	418.449	3.654	30	40	HHEB	
N#CCN(C(=O)CSc1nnc(COc2ccccc2Cl)o1)c1ccccc1	21325869	WNMYFJVNEKRDQZ-UHFFFAOYSA-N	414.874	3.951	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634304	APJIVGXKTXMEBR-OWDYHKBKSA-N	421.371	3.641	30	40	HHEB	
Cc1cc(C)c2nc(NCCNS(=O)(=O)c3ccccc3Cl)c(C#N)cc2c1	35313603	XWUUHVJCDUWKAV-UHFFFAOYSA-N	414.918	3.767	30	40	HHEB	
Cc1ccc(N2/C(=N\C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305655	RXRMASMNFAQLSS-ZYGCFWSJSA-N	406.573	3.567	30	40	HHEB	
CCOC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccc(C)cc1	218342653	VSDZXQBEYDMYRZ-WSTZPKSXSA-N	403.887	3.661	30	40	HHEB	
CCn1c(SCC(=O)Nc2ccccc2C#N)nc2sc3c(c2c1=O)CCCC3	408599735	JVKPPPBHSFCYBH-UHFFFAOYSA-N	424.551	3.959	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(F)cc2)C1=O	409007796	RPWMHRLMHKGOLS-ATVHPVEESA-N	411.454	3.996	30	40	HHEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)Nc2sc3c(c2C#N)CCCC3)c1	866139	GUPXMQGISRZBPA-UHFFFAOYSA-N	417.556	3.781	30	40	HHEB	
C=CCSc1nc2nc3c(cc2c(=O)n1-c1ccc(OC)cc1)COC(C)(C)C3	2282381	KJZFONKFNADUSI-UHFFFAOYSA-N	409.511	3.919	30	40	HHEB	
Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccccc3F)n2C)cc1	2633902	LDMNYVYZZKBJPC-UHFFFAOYSA-N	409.490	3.969	30	40	HHEB	
CCSc1nc2n(n1)[C@H](c1ccc(O)c(OC)c1)C1=C(CC(C)(C)CC1=O)N2	4436361	VRLTVXOZZQCPHM-QGZVFWFLSA-N	400.504	3.762	30	40	HHEB	
C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccncc4)o3)c2C#N)C1	5881020	JEPWUTQDTSMBLU-LLVKDONJSA-N	411.512	3.920	30	40	HHEB	
Cc1cc(Br)c(OCC(=O)NC2(C#N)CCCC2)c(Br)c1	6654588	YXHLBUKPMMUDDT-UHFFFAOYSA-N	416.113	3.851	30	40	HHEB	
C#CC(CC)(CC)NC(=O)COc1ccc(Br)cc1Br	23080862	BNRQYWKUWDVBCF-UHFFFAOYSA-N	403.114	3.899	30	40	HHEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1	24842490	QQVLAMLXALBQTK-LJQANCHMSA-N	405.454	3.677	30	40	HHEB	
Cc1ccc(C)c(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCCC4)CC2)c1	36186392	KLOUFAXLVDKLMY-UHFFFAOYSA-N	408.571	3.876	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)N2CCC[C@H]2c2nc3ccccc3s2)c(F)c1	97166183	CMHXMSITKVEJNV-KRWDZBQOSA-N	401.488	3.974	30	40	HHEB	
C=CCNC(=O)c1ccc(CN(CC=C)S(=O)(=O)c2ccc(Cl)cc2)cc1	224480942	ZBPHAYXESBRTGR-UHFFFAOYSA-N	404.919	3.633	30	40	HHEB	
COC(=O)[C@]1(C#N)[C@H](c2ccco2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21	248235205	BVOOUEWQWSAGKB-SMOZNVCYSA-N	404.466	3.946	30	40	HHEB	
C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1	409346824	ODVWOVVKBFKQTQ-RVDMUPIBSA-N	402.522	3.859	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1	2692910	QEQZKDOTPOPVGS-UHFFFAOYSA-N	411.508	3.693	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1ccccc1	4286108	ZCNAZZLWDAEDCU-UHFFFAOYSA-N	408.483	3.649	30	40	HHEB	
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nccs2)ccc1O	6739625	JTZMQLXQCPJJLW-KRWDZBQOSA-N	408.435	3.640	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(C)cc(C)c2)c1	7718474	JSYSIHPCWGPBTD-ZSBAHVMLSA-N	414.552	3.527	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCC[C@H](C)C2)nc2cc(Cl)ccc2c1=O	32911045	WTKYIMCOOSRVLF-KBPBESRZSA-N	405.951	3.975	30	40	HHEB	
COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccccc3OC)c2c1	8023720	WCOGBNLQZROZFX-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(C[C@H]2CCCO2)c1C	8215881	YFMZPGADBHBDLQ-OAHLLOKOSA-N	409.515	3.763	30	40	HHEB	
Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1	8926639	BMXHOSWSWRLACE-INIZCTEOSA-N	422.422	3.538	30	40	HHEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2cccc(C(=O)OCc3ccc(C#N)cc3)c2)C1	12591432	LWFINWABYAEZHQ-CALCHBBNSA-N	412.511	3.582	30	40	HHEB	
C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(Br)c(C)c1	13683642	BIIFSQYLZXLNNZ-UHFFFAOYSA-N	403.276	3.691	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3C(=O)Nc2ccc(Cl)cc2)cc1	17015067	QJIUIIHOJHPTEO-RDTXWAMCSA-N	424.884	3.824	30	40	HHEB	
N#CCC(=O)Nc1ccc(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)cc1	24842494	QQVLAMLXALBQTK-IBGZPJMESA-N	405.454	3.677	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1cccs1	102884606	CXGUPVOLECBVML-SELCWUDQSA-N	401.484	3.603	30	40	HHEB	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]5(C(=O)[C@@H]5CO5)[C@@]4(C)CC[C@@H]32)C1	118917409	AQDMZQPKLWZHOB-VUDMCUKXSA-N	400.515	3.596	30	40	HHEB	
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1O	408960599	HDCDRTBNGUJILR-OVCLIPMQSA-N	403.391	3.730	30	40	HHEB	
C=CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(OC)c1	1101359	DJPXVHUFIFMNML-YQMDHOPXSA-N	413.474	3.981	30	40	HHEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)c1cc2c(s1)CC[C@H](C)C2	3399551	WEKBASSWXCNUHI-HNNXBMFYSA-N	412.511	3.985	30	40	HHEB	
Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1	5052351	RVOXZZNFFSKDNA-INIZCTEOSA-N	411.395	3.736	30	40	HHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)s1	6295169	HMFWOUZFQIUTDJ-INIZCTEOSA-N	411.508	3.995	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccccc2OC(F)F)nc1	6408225	SHWPKFJFZXOXHD-LPYMAVHISA-N	412.462	3.550	30	40	HHEB	
CCOc1ccc(C(=O)N2CCN(c3oc(-c4cccs4)nc3C#N)CC2)cc1	12418532	ZWNVNPAVGWRDEZ-UHFFFAOYSA-N	408.483	3.636	30	40	HHEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccccc3[N+](=O)[O-])c2)c1	12919548	ZMLASJFRVNIAGI-UHFFFAOYSA-N	414.417	3.962	30	40	HHEB	
COc1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1	12997216	SXMVFUHLSUWJCQ-UHFFFAOYSA-N	418.522	3.648	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccccc2-c2cccc(F)c2)C1=O	19593191	LWOGTFDABXDQGB-OAQYLSRUSA-N	424.516	3.545	30	40	HHEB	
Cc1cccc(N(C)S(=O)(=O)c2nnc(/N=C(\O)c3ccc(Cl)cc3)s2)c1	20486742	BWFHCYGRPWDEEO-UHFFFAOYSA-N	422.919	3.961	30	40	HHEB	
N#CCOc1ccc(NC(=O)c2nn(Cc3ccccc3)c(=O)c3ccccc23)cc1	23150307	FWWQVMWOWDLJPG-UHFFFAOYSA-N	410.433	3.599	30	40	HHEB	
Cc1cccc(NC(=S)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	35292181	JFDMNUQONSDWNV-UHFFFAOYSA-N	419.510	3.932	30	40	HHEB	
C#CCN(Cc1nnc(C(=O)NCc2ccc(C)cc2)s1)[C@@H]1CCc2ccccc21	89633223	DOZHCZWKHSRVFJ-OAQYLSRUSA-N	416.550	3.899	30	40	HHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)c1	101314066	POKNIYHNVXXDKH-JBCNATCCSA-N	416.433	3.861	30	40	HHEB	
O=C1C(=O)N(c2nncs2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(F)cc1	102799596	UVIQAHSJIHOTEH-IDTYTIONSA-N	415.833	3.957	30	40	HHEB	
C/N=C1/S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)N1C	408929955	QBZKAZRSWUURMA-DRJFBDSASA-N	413.455	3.714	30	40	HHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cccc([N+](=O)[O-])c1	409140139	DXRWLCATDPKFOP-OHHAYCLSSA-N	423.428	3.821	30	40	HHEB	
C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409406027	PRHSBQSNNSMMKM-UHFFFAOYSA-N	424.416	3.866	30	40	HHEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cccn(Cc2ccc(Cl)cc2)c1=O	5269339	SWRWDVZVKOGUMK-UHFFFAOYSA-N	408.801	3.582	30	40	HHEB	
O=C(/C=C/c1ccc(OC(F)F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	7062625	YIKLQAQEBGZXHO-LFYBBSHMSA-N	407.438	3.969	30	40	HHEB	
C=CCn1c(Cc2csc(NC(=O)c3cccc(C)c3[N+](=O)[O-])n2)n[nH]c1=S	12972637	KAWDYXQXPFZCQD-UHFFFAOYSA-N	416.488	3.643	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(OC)c1	13482350	HGTSHSMNNIXMTE-ZTHZXAOBSA-N	422.481	3.935	30	40	HHEB	
Oc1ccc(Br)cc1/C=N\N1CCN(Cc2ccccc2Cl)CC1	13943966	DBESJYCBRRQKGA-MTJSOVHGSA-N	408.727	3.960	30	40	HHEB	
N#C[C@@H]1C(=O)Nc2nc(Nc3ccccc3)[nH]c(=O)c2[C@H]1c1cccc2ccccc12	19961523	KAAOMGARMCRBBW-OALUTQOASA-N	407.433	3.890	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1cccs1	20188402	OKHOYBWEGHROIB-LJQANCHMSA-N	414.527	3.677	30	40	HHEB	
O=C(CON=C1CCN(c2ncccn2)CC1)Nc1ccc(-c2ccccc2)cc1	40105312	VDQBKZKFFVEBFQ-UHFFFAOYSA-N	401.470	3.755	30	40	HHEB	
C#CCOc1cccc(CN2CCC(c3cc(O)nc(-c4ccncc4)n3)CC2)c1	72392733	SDRQYCOKNZHXCK-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)o1	102933610	IIKWRWJYZSVZQK-MRJHHRETSA-N	417.465	3.671	30	40	HHEB	
COc1ccc(/N=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1Cl	408962977	WPUIKXFZXRKUTP-ZMOGYAJESA-N	411.889	3.913	30	40	HHEB	
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=O)NC1=S	660732	UBAPHXPJYNDKID-GXDHUFHOSA-N	406.385	3.778	30	40	HHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)cc1	2503512	GYZJYMVWCPRJLU-LJQANCHMSA-N	400.500	3.853	30	40	HHEB	
C#CCOc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)cc1OCC	4503808	ZBIUKJFJBWRJRD-QFIPXVFZSA-N	419.481	3.672	30	40	HHEB	
CCCCCCn1c(N/N=C(\CCC)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	4713323	ZIQMLGKDGSEVGR-KOEQRZSOSA-N	410.522	3.620	30	40	HHEB	
O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccccn1)n1nc(C(F)(F)F)nc1N2	7496242	ONGBRLCUFXWVAK-QLJPJBMISA-N	401.348	3.701	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9419577	RURSJFPPBULSRU-MYLWSRITSA-N	424.588	3.513	30	40	HHEB	
COc1cc([N+](=O)[O-])c(Cl)cc1-c1ccc(/C=C2\S/C(=N/C(C)=O)NC2=O)o1	16138768	AOFMKWLRRCSKAC-WCSRMQSCSA-N	421.818	3.623	30	40	HHEB	
Cc1cc(C)c(C#N)c(SCC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)n1	30013597	IJUHSXMRUKDZRT-UHFFFAOYSA-N	414.962	3.660	30	40	HHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCN(C)C)c1	101313326	GREIDRLRZQLTDB-MOBKVPTQSA-N	420.509	3.543	30	40	HHEB	
CCCCCCCCOC(=O)[C@@H](Cc1ccc(OC)c([N+](=O)[O-])c1)NC(=O)CC	103011166	UTPIKVXGCIJBST-QGZVFWFLSA-N	408.495	3.944	30	40	HHEB	
Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)cc1[N+](=O)[O-]	222262602	CELONTQVWDTBAW-RAFODSGGSA-N	405.410	3.694	30	40	HHEB	
C=CCn1c(C)c(/C=c2\sc3nc(C)c(C(C)C)c(=O)n3c2=O)c2cc(C)ccc21	409031725	KNAKOKFVPZYWDB-NDENLUEZSA-N	419.550	3.853	30	40	HHEB	
C#CCOc1ccc(Br)cc1/C=C1\NC(=O)N(C2CCCCC2)C1=O	409089478	MMXWMUTVAMFULA-VBKFSLOCSA-N	403.276	3.687	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc2c(c1)OCO2	4150861	PTSGEBKUSHICCU-RHZWSATBSA-N	406.438	3.646	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1	4814748	NLOQSSPDWDXGBE-CQSZACIVSA-N	415.544	3.927	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCCC)[nH]c(=O)c2[C@H]1c1cccs1	7990978	DPCXIZSGNBCZHP-AWEZNQCLSA-N	403.529	3.894	30	40	HHEB	
Cc1c(N/C(=N/O)P(=O)(OC(C)C)OC(C)C)c(=O)n(-c2ccccc2)n1C	15937637	LCJAMFIPLIEYLR-UHFFFAOYSA-N	410.411	3.685	30	40	HHEB	
O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccccc1[N+](=O)[O-]	18007063	WCEWQELAVHZBPJ-CQSZACIVSA-N	406.261	3.819	30	40	HHEB	
C[C@H](Sc1nc(O)c2cnn(-c3ccccc3)c2n1)C(=O)Nc1ccc(C#N)cc1	32910448	BRTDDDYTJMRHIB-ZDUSSCGKSA-N	416.466	3.512	30	40	HHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2)[C@H]1c1ccccc1	102546189	ZIRHRTVAKCKLLF-JBCNATCCSA-N	409.482	3.790	30	40	HHEB	
COc1ccc(Cl)cc1-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	222352973	FCKNAXNOFQGRPP-OUOMHSHCSA-N	422.868	3.996	30	40	HHEB	
CO[C@H]1CC[C@H](C(=O)NC2(C#Cc3ccc(NC(=O)C4CC4)nc3)CCCCC2)CC1	257322337	WFOGFXTWEPFRHH-MEMLXQNLSA-N	423.557	3.806	30	40	HHEB	
COc1c(CN2CCCC[C@H]2c2csc(Nc3cc(C#N)ccn3)n2)c(C)nn1C	585295339	VUFYUXGADYJMRS-SFHVURJKSA-N	423.546	3.931	30	40	HHEB	
COC[C@@H](C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N(CC(C)C)CC(C)C	2352713	HNWBKGYQCXGSMV-QZTJIDSGSA-N	412.534	3.933	30	40	HHEB	
C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2c2nncs2)cc1	2704797	CJGCUEFXKSRLQF-GOSISDBHSA-N	417.446	3.959	30	40	HHEB	
Cc1cc(C)n(NC(=O)c2cccc(COc3ccc(Cl)cc3)c2)c(=O)c1C#N	2760599	XHUNWXYATVKWHU-UHFFFAOYSA-N	407.857	3.953	30	40	HHEB	
N#Cc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1	6890482	HAEOQDVDOUCFCG-GUEMKRCZSA-N	403.441	3.784	30	40	HHEB	
CCOc1cc(C=O)cc(I)c1OCc1ccc(C#N)cc1	20156243	AAQYYVKKKUDPCH-UHFFFAOYSA-N	407.207	3.953	30	40	HHEB	
O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)ccc1Cl	33837203	DQVLZPDJSKGTCB-FOECZFPNSA-N	424.840	3.829	30	40	HHEB	
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1cccc(C#Cc2ccccn2)c1	58618750	OAIOKVCAOBXTIB-VWLOTQADSA-N	422.488	3.649	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1cccc(F)c1	102880811	YYVWKSYCSVYHTE-NHFXJNLRSA-N	408.429	3.555	30	40	HHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])cc1OCc1ccccc1	408748504	BAWIQZPVLJBWLH-JJFYIABZSA-N	423.385	3.932	30	40	HHEB	
CCCOC(=O)c1cc(NC(=O)COC(=O)c2ccc(C#N)cc2F)ccc1Cl	409215835	FRINAISXIQBLOJ-UHFFFAOYSA-N	418.808	3.713	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N[C@@H]1CCCC[C@H]1C	409338314	HQQZOKNPSDGYCG-SJLPKXTDSA-N	400.548	3.830	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(O)c(OC)c1	720013	SMBZXELZRDVSAT-ZPDQPEGFSA-N	408.454	3.632	30	40	HHEB	
Cc1cc(/C=N/c2ccc(C(=O)O)cc2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1	4083227	DZHLZVNRIOHKAR-FOKLQQMPSA-N	406.394	3.939	30	40	HHEB	
CCc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(C(=O)O)cc3)C(=O)N2C)cc1	4820318	SJFAPDXEQXPIPJ-BIBRTQAFSA-N	411.483	3.537	30	40	HHEB	
C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccs2)C1	5164656	JMNZQKQCZMXZDL-RHSMWYFYSA-N	412.540	3.966	30	40	HHEB	
CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3C(=O)CSC3=O)c2C#N)C1	8390812	SVONZWNWJDILPN-LLVKDONJSA-N	405.545	3.795	30	40	HHEB	
CCCCOc1cccc(N2/C(=N/C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9419574	RURSJFPPBULSRU-HFJCDAHVSA-N	424.588	3.513	30	40	HHEB	
C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2cccc(C#N)c2)cc1OC	12788684	UUNXNWDUELTQAJ-OAQYLSRUSA-N	406.482	3.953	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C2\CCSc3ccc(F)cc32)nc1	13081369	JFGPQQBVZAVAGG-LTGZKZEYSA-N	408.524	3.563	30	40	HHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2ccc(CN3CCOCC3)cc2)c1	16401459	RXIWNDAPFKQIIO-RGVLZGJSSA-N	420.263	3.646	30	40	HHEB	
CCN(CC(=O)Nc1c(C#N)c(C)c(C)n1-c1cccc(F)c1)Cc1ccccn1	79058910	GNIIDYLZNQLUAI-UHFFFAOYSA-N	405.477	3.961	30	40	HHEB	
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1)C1CCCCC1	102667470	MFIBFXQBWYXXGR-SJTPKYKMSA-N	412.964	3.522	30	40	HHEB	
O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1)Nc1ccc(F)cc1	408908049	ANXANOQEDPNQCA-KSEXSDGBSA-N	409.377	3.592	30	40	HHEB	
COC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccccc2OCc2ccccc2C#N)C1=O	409108884	ZCVCPZQCDNUWFX-YRIIZNAFSA-N	422.462	3.735	30	40	HHEB	
CC[C@H](C)Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1OC	409408326	XTBLRRQPKUGSQX-HHDFAXHISA-N	402.878	3.667	30	40	HHEB	
CCc1ccc(N2C(=O)[C@@H]3C4c5ccccc5C(C=O)(c5ccccc54)[C@@H]3C2=O)cc1	1436765	GDGPHTHPVVWBQU-ZOVQAKDCSA-N	407.469	3.999	30	40	HHEB	
O=S(=O)(/N=C1/CCCCCCN1)c1cc(Br)ccc1Br	3241692	GFVOFFGLDFNWTI-UHFFFAOYSA-N	424.158	3.853	30	40	HHEB	
CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[C@@H](C#N)c2ccccn2)c1	6025799	DHMIVTVZSAMUPO-FQEVSTJZSA-N	405.479	3.787	30	40	HHEB	
C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1nccs1	6281848	MIVLNYZBJREZBF-UHFFFAOYSA-N	415.544	3.847	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3cccc(C)c3)ccc21	9166935	XZOOTJPRBNOQKG-UHFFFAOYSA-N	400.500	3.733	30	40	HHEB	
CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)nc1C#N	12421221	BQCDNAYMHGJHBC-UHFFFAOYSA-N	402.520	3.846	30	40	HHEB	
Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1ccc(CC#N)cc1	20061640	GSNVINQUJJYSHT-UHFFFAOYSA-N	411.527	3.878	30	40	HHEB	
Cc1ccc(OCc2ccc(-c3nc(C#N)c(NCCCN4CCOCC4)o3)o2)cc1	23118460	ISDFEYXSISKQEB-UHFFFAOYSA-N	422.485	3.828	30	40	HHEB	
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639212	YUFPNOOTLZAJLM-OHXNRXLASA-N	421.371	3.641	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)C)CCO1	72389269	ZNEOMASDTCKAJV-HSZRJFAPSA-N	412.555	3.513	30	40	HHEB	
CCCCCCCN1C(=O)C[C@H](C(N)=O)S/C1=N\c1ccc(C(=O)OCC)cc1	97959679	ANXILHFLJHJWEA-JEBJBBSMSA-N	419.547	3.641	30	40	HHEB	
CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccccc2F)s1	102585816	XZDGKOBCFBYTTI-MNWMYKRDSA-N	417.443	3.618	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2F)/C1=C(\O)c1ccc(F)cc1	102645460	AONLDBRDFDGJTO-YDJIHCHBSA-N	406.388	3.982	30	40	HHEB	
C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccc(O)cc2)[nH]1	408976890	UQKCYFUWCGPJGJ-LZCVXGSNSA-N	421.480	3.707	30	40	HHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OC)c1OC	409214515	XWSVSSYTUXXDBW-MFVBVHDHSA-N	419.499	3.810	30	40	HHEB	
C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O	664591	YTLCOMUQAMYUFF-WOJGMQOQSA-N	406.511	3.985	30	40	HHEB	
CN1N=C(C(C)(C)C)[C@H](C(c2ccc(C#N)cc2)[C@@H]2C(=O)N(C)N=C2C(C)(C)C)C1=O	5292740	HKCSVHGSJHIUFV-ROUUACIJSA-N	421.545	3.622	30	40	HHEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)c(OC)c(OC)c2)c1C#N	8672962	RKXDOWBDPQZFNX-ZVBGSRNCSA-N	419.279	3.634	30	40	HHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(/N=C2\C(=O)Nc3ccccc32)cc1	12414096	ZDYBZUSDYINCCO-UHFFFAOYSA-N	405.479	3.580	30	40	HHEB	
C=CCNC(=O)[C@H](C)Sc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3	16772389	BHHXTKBCCFTPCY-ZDUSSCGKSA-N	411.552	3.719	30	40	HHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2O)[C@@H]1c1ccc(C)cc1	20310638	FVDTXQOQDGXEBS-NRFANRHFSA-N	408.498	3.621	30	40	HHEB	
CN1C(=O)[C@@H](NC(=O)Nc2cccc(C#N)c2)N=C(c2ccccc2)c2ccccc21	27433245	VTSJQRLMWJWFHV-JOCHJYFZSA-N	409.449	3.520	30	40	HHEB	
COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(Br)c1OCC#N	33749897	JRVLUBJBFKZQRY-UHFFFAOYSA-N	413.275	3.755	30	40	HHEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCc1ccccc1F	59139859	RQZVLPLCINKDQO-UHFFFAOYSA-N	424.497	3.732	30	40	HHEB	
COc1cc(/C=C2\S/C(=N\c3ccccc3C)NC2=O)ccc1O[C@H](C)C(=O)O	85382237	PXBWKXIDPHGOAU-NCUBORBFSA-N	412.467	3.747	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1cccs1	102859861	FDCYQNKGAQGSRZ-GHNGSUTGSA-N	421.434	3.673	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(C)[C@@H]2c2ccc(Br)cc2)cc1	104102044	IUEDMWYPXYYCJD-IBOXJLQUSA-N	402.244	3.509	30	40	HHEB	
N/N=C(/CCN1CCCC1)C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O	104295725	REFXANMNGYSZQM-CQKAXJAZSA-N	405.498	3.821	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccco2)C1=O	409051852	GVAZMCKZWGQGCR-UVTDQMKNSA-N	403.843	3.795	30	40	HHEB	
Cc1ccc(-n2c(C)cc(/C=N\Nc3ncc(F)c(N4CCOCC4)n3)c2C)cc1	409067695	YXRHUMHDADYMMT-MXAYSNPKSA-N	408.481	3.614	30	40	HHEB	
Cc1c(Cl)cnc(N2CCCN(c3ncc(Cl)c(C)c3C#N)CC2)c1C#N	541351388	USOPJRNNRJCXMT-UHFFFAOYSA-N	401.301	3.860	30	40	HHEB	
CN(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2Cc2cccnc2)cc1	1467472	JIDDYMROHACUJI-FQEVSTJZSA-N	403.438	3.519	30	40	HHEB	
COc1ccc(/C=N/n2c(C)n[nH]c2=S)cc1COc1cc(F)ccc1[N+](=O)[O-]	2793192	DQMMEIUWENMGFV-AWQFTUOYSA-N	417.422	3.766	30	40	HHEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCC3)cc1	4070250	VWYWYXTYZNEEBS-UHFFFAOYSA-N	417.556	3.781	30	40	HHEB	
C=CCn1c(=O)n(-c2cccc(Cl)c2)c(=O)c2c3c(sc21)COC(C)(C)C3	5024637	ZUDXPACXSXOAGB-UHFFFAOYSA-N	402.903	3.905	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2cccc(Cl)c2)cc1	18193356	OXVDZJSMELHLSB-KSSFIOAISA-N	424.884	3.824	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634710	MAIGONRQEWZJMC-MHXCMXBESA-N	421.371	3.641	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)c1ccccc1Cl)OCO3	35311926	HZTLQMHJGBQZCF-UHFFFAOYSA-N	408.845	3.721	30	40	HHEB	
COc1ccc(Nc2[nH]nc(NS(=O)(=O)c3ccc(C(C)C)cc3)c2C#N)cc1	95944014	SDUJPPUJYCPJHX-UHFFFAOYSA-N	411.487	3.958	30	40	HHEB	
N#Cc1ccc(CS(=O)(=O)N2CCC[C@@H]2c2nc3ccccc3s2)c(F)c1	97166184	CMHXMSITKVEJNV-QGZVFWFLSA-N	401.488	3.974	30	40	HHEB	
CCN1C(=O)/C(=C/c2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(F)cc1	100973764	KQOMJRHZFKCIQF-HATACVMWSA-N	420.487	3.515	30	40	HHEB	
Cc1ccc(COc2cccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)c2)cc1	251505377	YCEIIVDIPQMCJQ-YWSLKTEISA-N	412.489	3.961	30	40	HHEB	
C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)N2CCC(C)CC2)C1=O	408529705	JAUIJTVYMOYLOH-AQTBWJFISA-N	400.500	3.546	30	40	HHEB	
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cc(C)cc(C)c2)S(C)(=O)=O)cc1	408627809	QDAZIFGODRHTSZ-QGZVFWFLSA-N	402.516	3.661	30	40	HHEB	
CC(=O)c1sc(NC(=O)CSc2n[nH]c(Cc3ccccc3)n2)c(C#N)c1C	409385436	LURKUBFLTKTTIV-UHFFFAOYSA-N	411.512	3.571	30	40	HHEB	
C=CCOc1ccc(C(=O)N(Cc2ccccc2Cl)[C@@H]2CCS(=O)(=O)C2)cc1	4183133	ZNJDEPHJAADZPC-GOSISDBHSA-N	419.930	3.734	30	40	HHEB	
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)cc1	6441532	AXWHQQKBHGOWLN-UHFFFAOYSA-N	412.490	3.933	30	40	HHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cccs2)C3)cc(OC)c1OC	6820445	DZLZNRHWMOXNJE-ZIAGYGMSSA-N	413.495	3.778	30	40	HHEB	
CCN1C(=O)/C(=C\c2ccc(O)c(OC)c2)S/C1=N\c1ccc(C(=O)OC)cc1	13941034	OZVVQJGKEYEVAB-WBCKRXDOSA-N	412.467	3.811	30	40	HHEB	
C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1)c1ccc([N+](=O)[O-])cc1	14920392	YZDBSCWQPJKKLE-CVKSISIWSA-N	418.461	3.960	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2c([nH]c3ccccc32)c1=O	16954075	KKIJDVUXILLZTH-UHFFFAOYSA-N	420.494	3.803	30	40	HHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)c1	20231546	NTOMYKJIJYWKLM-JOCHJYFZSA-N	420.509	3.781	30	40	HHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	24081145	PPLUILXNHILXPD-QFIPXVFZSA-N	422.525	3.842	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2C)c2ccc(F)cc21	32095159	WSSMYQLIGRNQRW-HSZRJFAPSA-N	400.413	3.577	30	40	HHEB	
COc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2cc1OC	35288923	MPUKMBDUKUTJCB-UHFFFAOYSA-N	423.450	3.583	30	40	HHEB	
CCCCCCCCS(=O)(=O)N/N=C/c1cccc(I)c1	97960181	BTXWCWPWZMHJAF-GHRIWEEISA-N	422.332	3.905	30	40	HHEB	
CC[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O	2228617	SZVXXCCZOOQPRN-QGZVFWFLSA-N	407.495	3.902	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nc2sc(CC)cc2c1=O	2653404	LDICYNQXIJHEEQ-UHFFFAOYSA-N	415.540	3.946	30	40	HHEB	
Cc1noc(C)c1COc1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc(C#N)c2)cc1	5312696	JSEORDMTPGFVDN-MRXNPFEDSA-N	419.437	3.926	30	40	HHEB	
C[C@H]1CO[P@@](=O)([C@H](OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)O1	5723432	VCSNHCRYVZGOAM-AJHYNDKWSA-N	409.611	3.717	30	40	HHEB	
CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1	9012328	OKLXMOLPNYJPOK-ZDUSSCGKSA-N	417.443	3.775	30	40	HHEB	
C=CCN1C(=O)c2[nH]nc(-c3cc(C)ccc3O)c2[C@H]1c1ccc(OC)c(OC)c1	12063453	DLDJTVHUCURBAC-JOCHJYFZSA-N	405.454	3.839	30	40	HHEB	
C=CCn1c(N2CCC(C(=O)NCCc3ccc(OC)cc3)CC2)nc2ccccc21	12116481	ULLNIFRPYIHQPR-UHFFFAOYSA-N	418.541	3.806	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)c1	12418557	DVNLKEJCMGOIRV-ZHACJKMWSA-N	414.465	3.688	30	40	HHEB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CSc1nnnn1-c1ccc(C)cc1	15405356	AEHLYBDISYYEPU-UHFFFAOYSA-N	419.963	3.993	30	40	HHEB	
C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1cccc(C)c1C	32776974	DIEWHZUAUGDDPJ-UHFFFAOYSA-N	413.591	3.840	30	40	HHEB	
C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(F)cc2)cc1	408576598	XUBLISRWGHESAG-LJQANCHMSA-N	412.446	3.837	30	40	HHEB	
CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(O)c2)c2nc3ccccc3nc12	2254934	BCDQEMWJUXFBNT-VULFUBBASA-N	416.485	3.675	30	40	HHEB	
N#Cc1ccccc1Cn1c(=O)n(Cc2ccccc2)c(=O)c2c3c(sc21)CCC3	2687590	AJTNQKDEFPLWFH-UHFFFAOYSA-N	413.502	3.682	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1NC(=O)c1ccco1	3483632	ZWSVFIXPCUJFIT-UHFFFAOYSA-N	423.812	3.852	30	40	HHEB	
Cc1ccccc1NC(=S)N/N=C1\C(=O)N(CN2CCCC[C@@H]2C)c2ccccc21	4543988	WORKZFNDGSGHDP-YEUWRSSNSA-N	421.570	3.864	30	40	HHEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl	6904835	JEQQQMNTFKWAAN-UHFFFAOYSA-N	408.882	3.753	30	40	HHEB	
C[C@H](C(=O)NC1(C#N)CCCCC1)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1	8231130	QSNZDZFDFYLSAT-CYBMUJFWSA-N	411.333	3.595	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3cccc(F)c3)cc21	9171238	CQFSKZMSHDRRQT-UHFFFAOYSA-N	404.463	3.564	30	40	HHEB	
CC(C)CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	9240769	FAKYUZCNAHAFCN-NDALVIQVSA-N	421.371	3.641	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C)o2)c1	19973852	LUBXFMVKTWLSCN-HXUWFJFHSA-N	412.486	3.517	30	40	HHEB	
C#CCOc1cc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)ccc1OC	32091951	JIIXLEDQKJJVDU-AWEZNQCLSA-N	423.860	3.768	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCNC(=O)Nc1ccc(Cl)cc1)OCO3	35292155	ZTZUDZMSGQCJCK-UHFFFAOYSA-N	409.833	3.722	30	40	HHEB	
C[C@@H](NC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1	40130320	KMWBLDOJZWEMAL-GFCCVEGCSA-N	411.310	3.657	30	40	HHEB	
C[C@H]1C[C@H](C(N)=O)c2ccccc2N1CC(=O)/C=C1/N(C)c2ccccc2C1(C)C	65565673	NDRPQKNJXYAJCZ-FNPOSJQDSA-N	403.526	3.735	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(O)cc2)cc1	102610043	MVMUHCGEOQLQRM-YDJIHCHBSA-N	405.406	3.616	30	40	HHEB	
Brc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1	4615230	OYWYDXXBCYKASN-KGENOOAVSA-N	415.339	3.886	30	40	HHEB	
CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2c(OC)cc(OC)cc2OC)cc1	5900385	OXKRDJPLMPUXFV-CIAFOILYSA-N	414.487	3.914	30	40	HHEB	
Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)c1	19137745	WIZNLMPSCDSPHH-OAQYLSRUSA-N	416.481	3.564	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2c(CC)cccc2CC)nc2ncccc2c1=O	31615154	RDUVUQRFODIHMG-UHFFFAOYSA-N	408.527	3.833	30	40	HHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccco2)ccc1O	102862164	VOVRQMDHEMVJFR-MRJHHRETSA-N	419.433	3.924	30	40	HHEB	
Cc1ccc(C)c(N2C(=O)NC(=O)/C(=C\Nc3sc4c(c3C#N)CCCC4)C2=O)c1	408526452	CATMBZADJPNELV-LFIBNONCSA-N	420.494	3.694	30	40	HHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3C)NC2=O)c1O[C@@H](C)C(=O)O	409248601	HHCZIODIZRDADY-MFVBVHDHSA-N	412.467	3.747	30	40	HHEB	
COc1ccc([C@H]2C=C(c3ccccc3)N=C3NC(/N=C(\O)c4ccco4)=NN32)cc1	2251684	JXIOLNGDGKNRDE-LJQANCHMSA-N	413.437	3.921	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccc(O)c2)nc2sc3c(c2c1=O)CCC3	5017251	OQRRXZFVUCCUPF-UHFFFAOYSA-N	413.524	3.569	30	40	HHEB	
N#Cc1ccsc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(F)cc2)c1	5184691	GPSCPGINABARHD-UHFFFAOYSA-N	401.444	3.812	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1	7407339	HDLOIFUBSXIWAB-MRXNPFEDSA-N	401.470	3.949	30	40	HHEB	
N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1	15225579	AGJYCESGPHRPDK-UHFFFAOYSA-N	412.474	3.988	30	40	HHEB	
CCCCCCCCC(=O)N[C@@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2	73141394	JMNXWOFCUJJYEO-GBXCKJPGSA-N	418.578	3.822	30	40	HHEB	
N#Cc1ccc(COCC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	77191724	KQRMFVBYNPGCKZ-UHFFFAOYSA-N	404.919	3.829	30	40	HHEB	
Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(Cl)cc2)s1	102805292	WUVGHHPGLUVUII-SXWSKBOKSA-N	401.831	3.719	30	40	HHEB	
C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C(C)C)C(=O)NC1=S	223492055	VEFFBQQJNGGZBV-PDGQHHTCSA-N	409.555	3.910	30	40	HHEB	
O=C(O)c1cc(/N=C\c2cc(Br)c(N3CCOCC3)o2)ccc1Cl	408850799	RHGZDPNKJUEUJJ-OCKHKDLRSA-N	413.655	3.981	30	40	HHEB	
C=CCOc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1OC	409102472	AEAOLNNGJJMZOO-VXLYETTFSA-N	407.224	3.772	30	40	HHEB	
COc1cc(/C=N/NC(N)=S)cc(Br)c1OCc1ccccc1C	979572	SVCQVWACPAZSFY-AWQFTUOYSA-N	408.321	3.512	30	40	HHEB	
CCCn1c(/N=C(\O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21	2630722	URSKZILGGPFGHW-UHFFFAOYSA-N	412.515	3.867	30	40	HHEB	
O=C1N/C(=N/N=C/c2ccccc2O)S[C@H]1Cc1ccc(SC(F)F)cc1	5447023	HCTFNLOJTXUFKE-LKKXKRCMSA-N	407.467	3.871	30	40	HHEB	
COCCN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N/c1ccc2c(c1)OCO2	6145462	RKMSHKQXXUZFRI-RGCUZMLDSA-N	400.431	3.805	30	40	HHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1cccc(OC)c1	6785316	UVZRRHKSXNXQEN-WOOAAIBNSA-N	414.527	3.520	30	40	HHEB	
CCOC(=O)c1oc2ccccc2c1COC(=O)c1ccc(NC(=O)CC#N)cc1	7426456	ZFXVHGKHLRMBTN-UHFFFAOYSA-N	406.394	3.819	30	40	HHEB	
C=CCc1cc(CN2[C@H]3CC[C@@H]2CC(O)(c2nccn2C)C3)cc(OC)c1OCC	12117020	RPYMZDVJDSKHQL-VXMMSVGHSA-N	411.546	3.571	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2cccnc2)nc2sc3c(c2c1=O)CCCC3	12562811	NBMQTESGNSINMW-UHFFFAOYSA-N	412.540	3.649	30	40	HHEB	
N#Cc1c(O)nc(SCC(=O)NCc2ccccc2)nc1-c1ccc(Cl)cc1	15859804	QIYKDEVDIQUXAS-UHFFFAOYSA-N	410.886	3.783	30	40	HHEB	
O=C1CCCC/C1=C\Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1	100436536	UJFIQSDCHCDASH-FYWRMAATSA-N	408.483	3.870	30	40	HHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1	107903106	AWLIAFIBRXBARA-DJCMIQKBSA-N	418.449	3.654	30	40	HHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(O)c(Br)c3)C2=O)s1	137510381	FCLZYEUVONKOLF-FMCCDNIHSA-N	410.318	3.986	30	40	HHEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc2ncccc2c1	408740775	IAIXTVWTRMWDTJ-IMQYADFFSA-N	408.870	3.655	30	40	HHEB	
CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2	959846	JHGFVLKNIDMYSE-ZDUSSCGKSA-N	418.316	3.819	30	40	HHEB	
COc1ccccc1/N=C(\O)Cc1nnc(SC/C(O)=N/C2CCCC2)n1C	4735993	UTZOCQYDWKTMAF-UHFFFAOYSA-N	403.508	3.646	30	40	HHEB	
CC(C)c1ccc(S(=O)(=O)N2CCN(c3cccc(Cl)c3C#N)CC2)cc1	12552410	CSTPGPJRTXMBQV-UHFFFAOYSA-N	403.935	3.846	30	40	HHEB	
C=CCn1cc(C(=O)Nc2ccc(F)c(F)c2)c2nn(-c3ccccc3)c(=O)c-2c1	16890328	AHJKTLFXKYWCLF-UHFFFAOYSA-N	406.392	3.855	30	40	HHEB	
Cc1nc2c(cnn2C(C)C)cc1C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1	23496750	HWJRNISMWNRMNL-QGZVFWFLSA-N	419.485	3.813	30	40	HHEB	
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)Nc1cccc(F)c1)OCO3	35292163	VARORXFBXBNTFI-UHFFFAOYSA-N	407.405	3.598	30	40	HHEB	
Cc1cc(NC(=O)CSCC(=O)Nc2cccc(C#Cc3cccs3)c2)no1	40050727	OGTMOUHRHVVZIE-UHFFFAOYSA-N	411.508	3.755	30	40	HHEB	
N#Cc1ccc(NC(=O)[C@H]2CSCN2C(=O)CSc2ccccc2Cl)cc1	69379437	FVFNBTCRPKQUNN-MRXNPFEDSA-N	417.943	3.844	30	40	HHEB	
CC(C)/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C(C)C	101772065	QWWDSPZAGYFQRS-RMYFCYLKSA-N	412.353	3.895	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)o1	106361232	SMQKFABVURPXRP-NDYRRGODSA-N	417.421	3.694	30	40	HHEB	
C=CCOCC(=O)N1CC[C@@H]2[C@H](C1)[C@@H](c1ccc(OC)cc1)CN2Cc1ccccc1	585176331	OYWMIXXSTWWYQO-UBFVSLLYSA-N	420.553	3.714	30	40	HHEB	
O=C(C/C=C/c1ccc(F)cc1)NCC#CCNC(=O)C/C=C/c1ccc(F)cc1	680340034	SRBAMXQUPJWPJG-GGWOSOGESA-N	408.448	3.707	30	40	HHEB	
O=S(=O)(N/N=C/c1cccc(C(F)(F)F)c1)c1ccc(Br)cc1	2631912	ZXEXFJNKPGXJPM-DJKKODMXSA-N	407.211	3.780	30	40	HHEB	
CCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1OC	3406581	QGWPXEYOOUXPQK-AWEZNQCLSA-N	407.499	3.965	30	40	HHEB	
C=CCSc1nnc(NC(=O)c2ccccc2I)s1	7594398	LIMIRNLSWKVKJI-UHFFFAOYSA-N	403.270	3.673	30	40	HHEB	
CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2cccc([N+](=O)[O-])c2)[C@H]1c1ccco1	8022713	HNNVPAUWXCNNSO-GOSISDBHSA-N	414.414	3.581	30	40	HHEB	
O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc3c(c1)OCCO3)Nc1nonc1N2	12390507	JMJFPNHVPNITAX-BUXKBTBVSA-N	422.466	3.882	30	40	HHEB	
C=CCNS(=O)(=O)c1ccc(C(=O)Nc2ccc3[nH]c(C(C)(C)C)nc3c2)cc1	24926385	HYEMXWMBOONLOL-UHFFFAOYSA-N	412.515	3.577	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cccc(N3C(=O)CCC3=O)c2)sc2c(C)cc(C)cc21	100893808	KZNGNSNGMKZOFF-VHXPQNKSSA-N	419.506	3.900	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(C)cc1	102517008	QVPNGZADSVRMSU-MRJHHRETSA-N	409.482	3.770	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccc(F)cc1	102803581	OODXWJYUOHHCHO-NHFXJNLRSA-N	413.445	3.601	30	40	HHEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)[C@@H]1CCC2=C(Sc3ccccc3N2)C1=O	102936260	VZAOPRINSHMOPB-CYBMUJFWSA-N	423.450	3.819	30	40	HHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)S(C)(=O)=O	224868587	PDOJKCVCXRRYON-UHFFFAOYSA-N	414.405	3.790	30	40	HHEB	
CO[C@@]1(NS(=O)(=O)c2ccc(C)cc2)C(Cl)=C(Cl)C(=O)c2ccccc21	837128	FAJWYJXYEQZDGW-GOSISDBHSA-N	412.294	3.658	30	40	HHEB	
Cc1c(/N=C/c2ccc(OC(=O)c3ccccn3)cc2)c(=O)n(-c2ccccc2)n1C	4076470	FVTWFTREHLXOIP-WGOQTCKBSA-N	412.449	3.849	30	40	HHEB	
Cc1ccc([S@](=O)C[C@@H](O)CSc2nc(C)c3c(c2C#N)CCCC3)cc1	5394399	GUPQOETVHPJSKU-OQRWROFFSA-N	400.569	3.710	30	40	HHEB	
C=CCOc1ccccc1CN(C(=O)c1cnccn1)c1ccc2c(c1)OCCO2	9336844	FSZZAURWNZFKIQ-UHFFFAOYSA-N	403.438	3.660	30	40	HHEB	
COc1ccc(-c2csc(C3=C(N)N(Cc4cccc(OC)c4)CC3=O)n2)cc1	9485842	ZSTSPXKWRVVXAC-UHFFFAOYSA-N	407.495	3.540	30	40	HHEB	
N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	12418550	QIHZRQORGSMFLE-IZZDOVSWSA-N	402.429	3.818	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccccc2Cl)c2ccccc21	20739326	CGKJRLVHPSZBDF-JOCHJYFZSA-N	402.841	3.783	30	40	HHEB	
O=C(/C=C/c1ccc(F)cc1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	34898227	GEPIPZNWZSPKEW-JLHYYAGUSA-N	415.490	3.728	30	40	HHEB	
CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCN(C)C)cc1	102503585	ULQRWZAEBYBTLW-MOBKVPTQSA-N	422.525	3.549	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	102799648	CFILMRWPJPIRED-WOOAAIBNSA-N	410.426	3.825	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4916975	RDBVQCOSMYAJQC-ZFEPTNOJSA-N	420.521	3.718	30	40	HHEB	
N#CCCN(C(=O)CSc1nnc(-c2cccnc2)n1C1CC1)c1ccccc1	7797944	LSXNNNBKIAEDER-UHFFFAOYSA-N	404.499	3.714	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cn2)nc2sc(CC)cc2c1=O	13141086	JNOSPYSDTBKBAC-UHFFFAOYSA-N	420.947	3.986	30	40	HHEB	
COc1cc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)ccc1O[C@@H](C)C(=O)O	16914512	URGQTGNTKKSFDI-FHXOWUIVSA-N	412.467	3.747	30	40	HHEB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CCN(c3nnc(C(F)(F)F)s3)CC1)C2	19460751	LTSVAMRKSHMWCL-SJCJKPOMSA-N	400.470	3.588	30	40	HHEB	
CSc1nc(C2CC2)cc(C(=O)O[C@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)c1C#N	22005950	MLDPTQXFSUXVHH-OGHNNQOOSA-N	401.532	3.793	30	40	HHEB	
C[C@H]1CCc2sc(C(=O)N3CSC[C@H]3C(=O)Nc3ccc(C#N)cc3)cc2C1	65562812	OHAVJSSKKNCFTQ-GUYCJALGSA-N	411.552	3.898	30	40	HHEB	
N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)CN(Cc2ccco2)C2CCCC2)CC1	95462702	CPYFSPZLDSEAPP-QHCPKHFHSA-N	424.520	3.572	30	40	HHEB	
Cc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4ccc(C#N)cc4)[C@H]3C2=O)cc1	102758962	FGUGHJWIDXEWAP-XPWALMASSA-N	409.445	3.918	30	40	HHEB	
N#Cc1nc(CC(=O)/C=C\c2ccccc2)c(CC(=O)/C=C\c2ccccc2)nc1C#N	104241409	TTXYRZMNNLBZJX-XSYHWHKQSA-N	418.456	3.870	30	40	HHEB	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccccc1F	20132023	DHLPSVLCOUWKSZ-HXUWFJFHSA-N	408.429	3.712	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(c2nc(C(C)(C)C)cs2)N=C1C	100006115	ZYNKZHLTXFCJBN-RCCKNPSSSA-N	416.463	3.548	30	40	HHEB	
CN1/C(=C2/S/C(=N\c3ncn[nH]3)N(c3ccccc3)C2=O)Sc2ccccc21	100496611	PVCCQDWJWONJDQ-CQRFWXMASA-N	406.496	3.983	30	40	HHEB	
COCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccccc1	102962220	FMWALXUDTLMPJV-GLEDVZQVSA-N	415.490	3.823	30	40	HHEB	
C=CCOc1ccc(NC(=O)COc2ccc(I)cc2)cc1	219832702	KMQKCKXPJPBYBW-UHFFFAOYSA-N	409.223	3.874	30	40	HHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(C)n(-c4ccc(C#N)cc4)c3C)C2=O)cc1	408900480	SXFGXZMSOGCAFN-LPYMAVHISA-N	424.460	3.941	30	40	HHEB	
C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21	408912461	GQJSRYLFLFVIFN-CPNJWEJPSA-N	403.413	3.941	30	40	HHEB	
CC(C)(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-]	409407134	LBFAKTHIFCOZNK-GVAFMPQTSA-N	417.849	3.567	30	40	HHEB	
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639267	XREOIAYARHWCGU-MDJUJSTASA-N	421.371	3.641	30	40	HHEB	
CCOC(=O)COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br	35363035	FQSCZCWPCOQINQ-GRSHGNNSSA-N	422.235	3.745	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(F)cc1	102927154	SOZWOHFEKZTYPY-NHFXJNLRSA-N	406.388	3.982	30	40	HHEB	
C#CCOc1ccc(/C=N/OCc2ccccc2C#N)cc1I	408594084	SAIKYHCHVVGVDB-CIAFOILYSA-N	416.218	3.726	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1	409162474	FGRRNMWJEKEPET-ODLFYWEKSA-N	422.462	3.737	30	40	HHEB	
COC(=O)c1ccc(-n2c(C)cc(C(=O)COC(=O)c3ccc(C#N)cc3)c2C)cc1	3353012	WSGHKLKRRCSREI-UHFFFAOYSA-N	416.433	3.792	30	40	HHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)c1	20233226	ZLMKRMZHFQSDFM-NRFANRHFSA-N	424.472	3.530	30	40	HHEB	
C[C@@H]1CN(CC(=O)[C@@H](C#N)c2nc(C34CC5CC(CC(C5)C3)C4)cs2)C[C@@H](C)O1	24097338	HTNQLVXWLUWOLH-OPXKWTENSA-N	413.587	3.896	30	40	HHEB	
COc1cccc(NC(=O)c2ccccc2NC(=O)COc2ccc(C#N)cc2)c1	24865117	BJWJVEBUNXFCIJ-UHFFFAOYSA-N	401.422	3.837	30	40	HHEB	
N#Cc1cccc(COc2cccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)c2)c1	32288762	RFZXVKMUFLAUPM-UHFFFAOYSA-N	403.482	3.724	30	40	HHEB	
C=CCn1c(-c2occc2C)nn(CN2Cc3ccccc3C[C@H]2C(=O)OC)c1=S	35515146	HEXRYGUCKFYCJX-SFHVURJKSA-N	424.526	3.726	30	40	HHEB	
C=CCN1C(=O)[C@H](c2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Cl)cc1	100975123	ALORAXDMAZMABI-RJCBAWPRSA-N	406.916	3.887	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)cc1	224870954	WKUCLSGBWSWXBI-UHFFFAOYSA-N	409.891	3.907	30	40	HHEB	
COC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)c4ccccc4C3=O)c2C)cc1	408741784	LAIQNYASIKHOEU-ZMOGYAJESA-N	401.422	3.511	30	40	HHEB	
C=CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c2ccccc21	409022105	JKLROWALJOWDOX-DEDYPNTBSA-N	414.465	3.667	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)cc1OC	4189341	JWJXLFHPQPNNPD-YIKPVDIZSA-N	422.481	3.935	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(OC)c1	5484647	UQVABEWNELQSKN-UHFFFAOYSA-N	423.542	3.937	30	40	HHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N3C(=O)c4ccccc4C3=O)c2C)cc1	5585794	PKOGXFMCIDVOGS-AFUMVMLFSA-N	415.449	3.901	30	40	HHEB	
COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O	8770922	VGAMCHNVYWYRIP-QGZVFWFLSA-N	412.423	3.542	30	40	HHEB	
C=CCn1nnnc1NCc1cc(Br)ccc1OCc1ccccc1F	22110882	FLFHAKZOWXZZAO-UHFFFAOYSA-N	418.270	3.952	30	40	HHEB	
Cc1nc2c(C#N)cnn2c(O)c1CC(=O)N[C@@H](C)c1ccc(-c2ccccc2)cc1	40115159	CROHBFIQWOMXMR-HNNXBMFYSA-N	411.465	3.702	30	40	HHEB	
N#CCCCOc1cccc(NC(=O)CCNC(=O)NC23CC4CC(CC(C4)C2)C3)c1	59770243	OPNUSFCYPRSNCG-UHFFFAOYSA-N	424.545	3.966	30	40	HHEB	
O=C(O)c1ccc(Cn2cc(/C=N/Nc3ncccc3[N+](=O)[O-])c3ccccc32)o1	107710011	JPAKZBUKXNWUEI-LSHDLFTRSA-N	405.370	3.730	30	40	HHEB	
C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OCC	409345128	KJQNVOFRSLZPCI-JYRVWZFOSA-N	413.904	3.589	30	40	HHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OC(C)C	409358820	LLSIMRMQEWURAK-UHFFFAOYSA-N	401.850	3.824	30	40	HHEB	
N#CCCN(C(=O)CNc1ccc(I)cc1)c1ccccc1	3340496	OOOOWYXXYIALMK-UHFFFAOYSA-N	405.239	3.650	30	40	HHEB	
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC(C)(C)CC)c1ccc(Cl)cc1	4965232	GEPNHILDFXBKNB-MRXNPFEDSA-N	406.939	3.866	30	40	HHEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(F)cc4)cs3)cc2C1=O	7642014	XZOWJIXMWULNKV-UHFFFAOYSA-N	407.426	3.984	30	40	HHEB	
Cc1cccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(C)c2)c1	7718479	VICCVQAWWAWAEG-ZPTLURPKSA-N	414.552	3.527	30	40	HHEB	
Cc1nc(-c2ccc(CCNC(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)cc2)cs1	12621205	QDQSDOQVRNYMAT-UHFFFAOYSA-N	420.538	3.587	30	40	HHEB	
CN(c1ccc(OC(=O)c2ccc(C#N)cc2)cc1)S(=O)(=O)c1ccccc1F	14708843	NEIWEKJSSFZBIO-UHFFFAOYSA-N	410.426	3.742	30	40	HHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccs2)cc1	17146096	LFMKVOHZPPHUAC-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
CC(C)Oc1ccc(CNc2c(C#N)c3c(c4nncn24)CN(C(C)C)CC3)cc1	20676201	BPTHVJPDPBLYGV-UHFFFAOYSA-N	404.518	3.767	30	40	HHEB	
Cc1csc([C@H](C#N)C(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)n1	23107395	SAOQXUWBCGXAQD-MRXNPFEDSA-N	422.535	3.861	30	40	HHEB	
CCOC(=O)C1=C(C)NC(SCC#N)=C(C(=O)N(CC)CC)[C@@H]1c1cccs1	27397065	AEMYWBFPLSQOIF-MRXNPFEDSA-N	419.572	3.609	30	40	HHEB	
N#Cc1nc(-c2ccco2)oc1N1CCN(CCCc2nc3ccccc3o2)CC1	40155760	SIEAOCKEMFJCDI-UHFFFAOYSA-N	403.442	3.702	30	40	HHEB	
COc1ccc(/N=C2\S/C(=C/c3cn(CC(=O)O)c4ccccc34)C(=O)N2C)cc1	59220238	YOBTYTTUXUCLTN-AUEHGNIOSA-N	421.478	3.968	30	40	HHEB	
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C2CCC2)CCO1	72389278	LUSMVHCFIYWNNM-XMMPIXPASA-N	424.566	3.658	30	40	HHEB	
C=CCn1c(COc2ccccc2)nnc1SCC(=O)N[C@H]1CCCC[C@@H]1C	409338315	HQQZOKNPSDGYCG-WMZOPIPTSA-N	400.548	3.830	30	40	HHEB	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C[C@H](O)[C@]4(C)[C@H]3CC[C@@]21C	1570007904	RXMRJLACDJCPSK-OMGLFDDGSA-N	402.531	3.626	30	40	HHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2cc(Br)ccc2F)cc1	5156005	REFGLUULNZUHSF-BJMVGYQFSA-N	412.280	3.735	30	40	HHEB	
N#CCn1c(CSc2nnc(-c3cccs3)n2C2CC2)nc2ccccc2c1=O	9609683	IWZBHEKBMWETDL-UHFFFAOYSA-N	420.523	3.867	30	40	HHEB	
Cc1nc(-c2ccccn2)sc1C(=O)OCC(=O)Nc1ccccc1SCC#N	19178807	YRWMXAKBGJTGRG-UHFFFAOYSA-N	424.507	3.925	30	40	HHEB	
N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2c(Cl)cccc2Cl)CC1	26227121	GBUDJJFMTJJLMY-UHFFFAOYSA-N	414.289	3.515	30	40	HHEB	
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc(-c3ccc(Br)cc3)o2)C(=O)O1	28605434	HCWSDUSNWPRFDB-JHTBKMLMSA-N	401.212	3.937	30	40	HHEB	
Cc1nc2cc(F)ccc2cc1C(=O)N1CCN([C@H](C#N)c2ccc(F)cc2)CC1	28978062	XYCGAHRKOKYSGW-JOCHJYFZSA-N	406.436	3.844	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	33491530	YYNDHXPHPCMWFQ-UFFVCSGVSA-N	422.894	3.654	30	40	HHEB	
CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccccc1F	58823320	IXQRJPMTXMRWFS-UFFVCSGVSA-N	410.312	3.985	30	40	HHEB	
Cc1cccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@@]6(CO6)[C@H]5C[C@@H]43)CC2)c1	59415290	WXTWEPYEQCZEHU-KJGALXHASA-N	424.585	3.644	30	40	HHEB	biogenic
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c2ccccc12	59514399	XYBSTFYEEHWUTK-LFVJCYFKSA-N	417.517	3.680	30	40	HHEB	
COc1ccc(C2(/C(O)=N/c3nc(Cc4ccc(F)cc4)n[nH]3)CCOCC2)cc1	95475488	WZAVRSWLOIUYAX-UHFFFAOYSA-N	410.449	3.880	30	40	HHEB	
CC(C)Oc1ccc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)c(OC(C)C)c1	100302043	OUVHIBISADZTJG-XPCZAESQSA-N	408.498	3.648	30	40	HHEB	
C=CCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)sc2cc(F)ccc21	100874410	IARRQGVUAOCWEF-XDOYNYLZSA-N	402.447	3.795	30	40	HHEB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/[C@@H]2CCS(=O)(=O)C2)cc1C	1103732	FOXKJWPENKIXTL-LSCMLXDISA-N	423.538	3.852	30	40	HHEB	
Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccccn1	2263984	QWWSYLDDRKMBNN-VULFUBBASA-N	407.437	3.696	30	40	HHEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1cc(F)c(F)cc1Cl	3450560	XRGILAMWAPYXLM-UHFFFAOYSA-N	400.790	3.667	30	40	HHEB	
CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(N)s3)c2C#N)C1	4649090	VNCQSQBWHVWCDU-SECBINFHSA-N	407.590	3.935	30	40	HHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1	9430274	QJIUIIHOJHPTEO-KDOFPFPSSA-N	424.884	3.824	30	40	HHEB	
Cc1cc(=O)[nH]c(SCC(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)c1C#N	9713799	DRGYKFUOCJXOLX-AWEZNQCLSA-N	424.551	3.663	30	40	HHEB	
N#Cc1nc(/C=C/c2cccs2)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1	12418808	OGBQGPVVVBHIAB-BQYQJAHWSA-N	408.458	3.880	30	40	HHEB	
CCCCNc1oc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)nc1C#N	12421190	KUQZYPKYEUZCEE-UHFFFAOYSA-N	402.520	3.990	30	40	HHEB	
N#Cc1ccc(OC[C@@H](O)Cn2cnc3scc(-c4ccc(F)cc4)c3c2=O)cc1	12922435	QUWRXMKAFUXDNU-KRWDZBQOSA-N	421.453	3.576	30	40	HHEB	
CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1	13127228	AHAGIGOUHRWDSM-OAQYLSRUSA-N	424.497	3.875	30	40	HHEB	
CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN(C)C)c1	20233962	VLVOBQCJXCXMML-IBGZPJMESA-N	414.527	3.677	30	40	HHEB	
COc1ccc(-c2nc(CN3CCN(C(=O)c4ccc(C#N)cc4)CC3)cs2)cc1	24982549	FILRDPCUZHHNKW-UHFFFAOYSA-N	418.522	3.648	30	40	HHEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(Cc2coc(-c3ccc(Cl)cc3)n2)C1=O	31633617	ALBVVXPYMAFDSE-NRFANRHFSA-N	406.829	3.834	30	40	HHEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CCCN(C(=O)c2cccs2)C1	32760239	GUMFSKDVJZWDQE-MRXNPFEDSA-N	420.456	3.787	30	40	HHEB	
Cc1ccc(C)c(SCC(=O)N2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c1	40074068	PAFAEBUVTJXXGD-UHFFFAOYSA-N	422.510	3.864	30	40	HHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1	102713953	DUVMMCFJAVNLBG-NHFXJNLRSA-N	420.421	3.627	30	40	HHEB	
CC(=O)O[C@H]1C[C@H]2[C@@H]3C[C@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	118931956	JCHBNZUDKVSKDV-XWJOYWBISA-N	402.531	3.626	30	40	HHEB	
CCOC[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(Cl)cc1	218178197	SQKZYCTXWNTZSU-HSALFYBXSA-N	419.886	3.555	30	40	HHEB	
CCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	852731	HFSOIBRZUCDSQW-ZCOIRKDISA-N	423.468	3.835	30	40	HHEB	biogenic
C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCC3	3319868	ZOTPDWJDJLDRFF-ZFWWWQNUSA-N	417.600	3.920	30	40	HHEB	
CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccn4)nc3c1[C@H]2c1ccco1	5345882	UDRDOANPFQJPRH-SFHVURJKSA-N	413.437	3.947	30	40	HHEB	
N#Cc1cccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(C(=O)c4cccs4)C2)C3)c1	8295034	BVLODUADVBPXNY-FUHWJXTLSA-N	401.491	3.708	30	40	HHEB	biogenic,in-vitro
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=N/Nc1ccc(C)c(Br)c1	9113147	KLJRSSUSEUBRQG-CAPFRKAQSA-N	416.235	3.856	30	40	HHEB	
Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)Nc1sccc1C#N	13037810	WYWLVWFKUQOVEP-BQYQJAHWSA-N	424.457	3.757	30	40	HHEB	
C#CCOc1ccccc1CN1CCN(c2ccccc2[C@H](O)c2nccs2)CC1	19014310	RRNMKENQVSINSX-QHCPKHFHSA-N	419.550	3.559	30	40	HHEB	
CC1=NN(c2ccc(C(=O)OCC(=O)N(CCC#N)c3cc(C)cc(C)c3)cc2)CC1	32928578	JZWACMRKDPHHOA-UHFFFAOYSA-N	418.497	3.993	30	40	HHEB	
Cc1nn(Cc2ccccc2Cl)c(C)c1/C=N/NS(=O)(=O)c1ccccc1	33042719	KAEQCJYVTDCCQF-CIAFOILYSA-N	402.907	3.514	30	40	HHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccs2)/C1=C(O)/C=C/c1ccco1	102806244	YEOREBPRDLAMSX-BCXSXZQXSA-N	409.467	3.606	30	40	HHEB	
CC[C@H](C)NC(=O)[C@H]1C[C@@H](C)N(CC(=O)NC2(C#N)CCCCC2)c2ccccc21	106171015	HNDPMLFETDRIHF-NSHGMRRFSA-N	410.562	3.626	30	40	HHEB	
COc1ccc(-n2c(C)cc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)c2C)cc1	408586364	BLYFHVNLGFLLFM-LEWISRFLSA-N	403.482	3.634	30	40	HHEB	
CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1	408855991	IHMGNZBYRBGRCH-LSHDLFTRSA-N	401.264	3.901	30	40	HHEB	
COc1cccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)c1	409197756	ODBSISDBCLHELG-YHYXMXQVSA-N	407.813	3.635	30	40	HHEB	
C[C@H](NC(=O)c1cc(C#N)cs1)c1ccc(CNC(=O)c2cc(C#N)cs2)cc1	504872702	JBKSNQAGZRLDMR-ZDUSSCGKSA-N	420.519	3.974	30	40	HHEB	
COc1cccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)c1	1354992	APGXJYLFUHQDKU-UHFFFAOYSA-N	407.451	3.617	30	40	HHEB	
C=CCn1c(SCC(=O)c2cc(C)n(CCOC)c2C)nnc1-c1ccncc1	2664757	IDKKYCAPDUICTH-UHFFFAOYSA-N	411.531	3.566	30	40	HHEB	
O=C1/C(=N\c2ccc(Br)cc2)C(N2CCOCC2)=C(O)c2ccccc21	4063182	DQTGULYEECDRLO-XLNRJJMWSA-N	413.271	3.977	30	40	HHEB	
Cc1nnc(=O)[nH]c1N/N=C/c1cccc(OCc2c(Cl)cccc2Cl)c1	4422791	DCNZZCGIOUOTIB-ZVBGSRNCSA-N	404.257	3.805	30	40	HHEB	
C#CCOc1c(Cl)cc(C(=S)N2CCN(Cc3ccccc3)CC2)cc1OC	6229834	OYFHQSJPLFAFIS-UHFFFAOYSA-N	414.958	3.854	30	40	HHEB	
Cn1c([C@H](C#N)c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)nc2ccccc21	6664847	JCZQZZGDKIRSDQ-OAHLLOKOSA-N	407.836	3.626	30	40	HHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C)o1	9009153	FWFIZCMIRXFTJA-VLIAUNLRSA-N	411.454	3.526	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1	35877270	NQIWCJXUGFQTPM-VOZBZGINSA-N	417.889	3.516	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1cnn(CC)c1	36631378	MCLSTEQRRHTTQS-UHFFFAOYSA-N	402.911	3.732	30	40	HHEB	
C=CCOc1ccc(C(=O)OCC(=O)N2N=C(c3ccco3)C[C@@H]2c2ccco2)cc1	40066936	HTIANTBNSDSUEJ-LJQANCHMSA-N	420.421	3.972	30	40	HHEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccccc1C(=O)NCc1ccccc1	101386236	SHWDMTCYFIACAX-HPNDGRJYSA-N	411.465	3.807	30	40	HHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@@H]5C=C[C@H](CC5)[C@H]4C3=O)o2)c1	169690718	GTEDFCAJNSRIDG-GCRPIGIUSA-N	418.449	3.654	30	40	HHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cccc1OC	408527340	DGOGKPBSQSWUCM-YYTPVVGHSA-N	405.472	3.638	30	40	HHEB	
CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCCOC	4328618	YNKXIWSRADWZGE-GOSISDBHSA-N	411.550	3.796	30	40	HHEB	
Cc1sc(NC(=O)c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)c(C#N)c1C	4570306	FQGCJZUFGCMONN-CYBMUJFWSA-N	417.556	3.910	30	40	HHEB	
CCCCNC(=O)N(O)[C@H]1N(/N=C/c2ccccc2OC)C(=S)SC1(C)C	4795142	QVAVBSCRVUQKMI-RVZJCZPVSA-N	410.565	3.668	30	40	HHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)c1	4802888	XTUGYEKURNUINY-RCDICMHDSA-N	403.482	3.943	30	40	HHEB	
CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)N(C)C1(C#N)CCCCC1	7681516	HNCIVLMGIGTDTK-UHFFFAOYSA-N	404.942	3.594	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2	7738633	POGQSRWNUYAHCY-CQSZACIVSA-N	403.891	3.706	30	40	HHEB	
C=CCN(C(=O)c1ccc(CN2C(=O)CCC2=O)cc1)c1nc2c(s1)CCCC2	13002973	MUIGTTXIWJOSKH-UHFFFAOYSA-N	409.511	3.504	30	40	HHEB	
COc1ccccc1NC(=O)c1ccc(NC(=O)COc2cccc(C#N)c2)cc1	14241235	ZOTCHEVEUOCJPQ-UHFFFAOYSA-N	401.422	3.837	30	40	HHEB	
C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(C#N)cc2)cc1OC	14425014	GJGNWZUOGNSCMP-NRFANRHFSA-N	406.482	3.953	30	40	HHEB	
COc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(OC)cc3OC)C2=O)c(OC)c1	20470052	MSUXNJPDHBMTGT-XOBNHNQQSA-N	409.482	3.703	30	40	HHEB	
N#Cc1ccc(F)c(COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)c1	22132499	BDWCBISWFBCUQR-UHFFFAOYSA-N	414.392	3.851	30	40	HHEB	
Cc1nc(-c2ccc(CNC(=O)C3CCN(c4ccc(C#N)cn4)CC3)cc2)cs1	24208216	GUZYOTRAVGPUOB-UHFFFAOYSA-N	417.538	3.918	30	40	HHEB	
N#Cc1c(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)sc2c1CCC2	34867515	RYFXMHURSNVRPO-UHFFFAOYSA-N	400.935	3.523	30	40	HHEB	
COc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1O	36623605	HUSABCMWASOPDK-QGZVFWFLSA-N	417.259	3.518	30	40	HHEB	
N#Cc1cccc(-c2c[nH]c(CNc3ccc(F)cc3S(=O)(=O)C(F)(F)F)n2)c1	95456954	MBMSGNRITHBYIP-UHFFFAOYSA-N	424.379	3.993	30	40	HHEB	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@H](NC(=O)CCCC(=O)c2ccc(Cl)cc2)C1	95939172	GDUABCBXLVHPQK-RDJZCZTQSA-N	419.909	3.568	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1F	102748423	VXNSWCWFFOLFOT-LFVOPCPISA-N	424.453	3.913	30	40	HHEB	
CCOCCC/N=C1/SC[C@@H](CC)N1C(=O)c1cncc(Br)c1	103460028	MISRCULTNBSHAN-RKDSPFTASA-N	400.342	3.594	30	40	HHEB	
CCCCCCC[n+]1ccc(CCS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	1758941	VDKOTFFGNXIULS-UHFFFAOYSA-O	403.568	3.919	30	40	HHEB	
CCc1c(C)sc2nc(SCC(=O)Nc3ccc(C#N)cc3)n(CC)c(=O)c12	2652190	KYOMUOFKZXNMGV-UHFFFAOYSA-N	412.540	3.951	30	40	HHEB	
Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)N(CCC#N)c1ccccc1F	5537747	WQHCFEHWNORNQX-UHFFFAOYSA-N	407.401	3.893	30	40	HHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCN(C)C)c1	6783490	DZCBEYDODVXOKW-LFVOPCPISA-N	414.527	3.520	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccc1F)c1ccccc1	6813767	HWJZFTGZUNOXMI-HXUWFJFHSA-N	405.429	3.691	30	40	HHEB	
N#Cc1ccc(S(=O)(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1	10626207	MYFFSOUFXSOMIC-UHFFFAOYSA-N	414.874	3.615	30	40	HHEB	
N#CCCN(C(=O)CSc1nc(Cc2cccs2)n[nH]1)c1ccc(F)cc1	11601132	OZTSXHZWNIMNST-UHFFFAOYSA-N	401.492	3.635	30	40	HHEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1cccc(Cl)c1	13423893	KUOJRUSEVSFICE-GTOLFZDISA-N	417.874	3.628	30	40	HHEB	
COc1cc2c3c(c1)/C(=N\NC(=S)Nc1ccccc1)C(=O)N3C(C)(C)C=C2C	13777519	VBKFULYXELGTGT-HKOYGPOVSA-N	406.511	3.928	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(OCC)cc2)cc1)S(C)(=O)=O	20482746	XSYBSWMXJXFUSN-MRXNPFEDSA-N	402.516	3.528	30	40	HHEB	
O=C1/C(=N/N=C/c2cc([N+](=O)[O-])ccc2O)c2ccccc2N1Cc1ccccc1	36237498	FKWGZQUDVCVAIE-LVPJLCKRSA-N	400.394	3.670	30	40	HHEB	
CC[C@@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	169693488	AVIXOVHIYMFHQP-REVCEQPZSA-N	417.527	3.703	30	40	HHEB	
CCN(CC)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccccc3)c(=O)c2C#N)cc1	409195842	RALZVYIFNZKQAN-QINSGFPZSA-N	414.465	3.819	30	40	HHEB	
C=C(C[C@](NS(=O)(=O)c1ccccc1)(C(=O)OC)C(F)(F)F)c1ccccc1	3622334	OQLLEFLMHIXYKZ-SFHVURJKSA-N	413.417	3.543	30	40	HHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccccc1OC	4699901	YPVARQFDSUKSCS-DVCONVQISA-N	401.463	3.815	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc2c(c1)OCO2	4736416	OCTHRRFMLGGSAM-UHFFFAOYSA-N	412.446	3.730	30	40	HHEB	
Cc1c(N/N=C(\C#N)c2nc(-c3ccccc3)cs2)c(=O)n(-c2ccccc2)n1C	5677587	BNUBQYYZKUZEIR-XIEYBQDHSA-N	414.494	3.948	30	40	HHEB	
C[C@](C#N)(NC(=O)COC(=O)c1cc(-c2ccc(O)cc2)nc2ccccc12)C1CC1	6103106	XODRKLAZYLOSEL-XMMPIXPASA-N	415.449	3.573	30	40	HHEB	
C=CCNC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)c(Cl)cc1Cl	8316841	FAQFSFLTZQZSAP-UHFFFAOYSA-N	403.262	3.849	30	40	HHEB	
O=C1CS/C(=N/c2ccn(C34CC5CC(CC(C5)C3)C4)n2)N1C[C@@H]1CCCO1	8782650	LIDHBKYKWINGDR-AQCNRNSOSA-N	400.548	3.550	30	40	HHEB	
N#CCCn1cc(/C=C/C(=O)N2CCN(Cc3cccs3)CC2)c2ccccc21	32722551	HVCZGBBSDBLKJN-CMDGGOBGSA-N	404.539	3.974	30	40	HHEB	
C[C@@H](Sc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2C)cc1	40134667	ZKQUCUHJKIFARU-GTOLFZDISA-N	417.556	3.619	30	40	HHEB	
N/C(=N\OCC(=O)NCc1cccc(Cl)c1)c1ccc(OCc2ccccc2)cc1	48345091	UGOQLFUKVZAOOK-UHFFFAOYSA-N	423.900	3.872	30	40	HHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)s1	102751723	LBISLHFKKGSOTB-SELCWUDQSA-N	423.469	3.916	30	40	HHEB	
N#Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccccc4F)[C@H]3C2=O)cc1	102764313	YJUDYOPKUHFMAL-FSSWDIPSSA-N	413.408	3.748	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1	102929766	OUTJLZZGODSGGG-IBOXJLQUSA-N	407.407	3.678	30	40	HHEB	
CN(C)c1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(Cl)cc3)c(=O)c2C#N)cc1	409205111	LYCPNJSIBDGYCB-XGICHPGQSA-N	420.856	3.692	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C(C(=O)OC)=C(C)N2	7738632	POGQSRWNUYAHCY-AWEZNQCLSA-N	403.891	3.706	30	40	HHEB	
Cc1nn(-c2ccc(C(=O)OCC(=O)Nc3ccccc3C#N)cc2)c(C)c1Cl	9248849	QIORHFAHCFNMMC-UHFFFAOYSA-N	408.845	3.810	30	40	HHEB	
C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(Cl)s2)c2cc(Br)ccc21	10059137	KVQJJCQXZXGJJJ-QGZVFWFLSA-N	424.703	3.604	30	40	HHEB	
C=C(C)Cn1c(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21	13017723	XULZGZHNAQXGJF-UHFFFAOYSA-N	409.486	3.611	30	40	HHEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H](c1ccccc1)N1CCCC1	13022526	WJLGAZPTRLUQMF-NQIIRXRSSA-N	415.497	3.659	30	40	HHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C2=O)ccc1OCc1ccccc1	15938908	SMXYZILQXMJANA-DHQBSUFASA-N	416.477	3.805	30	40	HHEB	
O=C1c2ccccc2C(=O)N1/N=C/c1c(Br)ccc(Br)c1O	16524331	YTXMHCDATOMSMF-CNHKJKLMSA-N	424.048	3.547	30	40	HHEB	
N#Cc1nc(/C=C/c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccccc2F)CC1	21799766	OTJRWEIGMZLYEA-JXMROGBWSA-N	420.419	3.957	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(CC)cccc1CC	32508040	BSFLQTRVYQUBHR-ABUFQMGBSA-N	408.589	3.603	30	40	HHEB	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@]5(C)CN(C)C[C@](C)(C4)C5)[C@H]3C[C@@H]12	100743037	PFQRJCHPMNQUKS-YFWJQHKQSA-N	400.607	3.964	30	40	HHEB	
CCc1ccc(S(=O)(=O)/N=C2/S/C(=C\c3ccccc3)C(=O)N2CC)cc1	100974282	NUAJRMVVYWKFFU-RABLAQOOSA-N	400.525	3.930	30	40	HHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)c(Br)cc1O	409058837	LQGOLDUGLKPORB-GIJQJNRQSA-N	405.277	3.593	30	40	HHEB	
COc1ccc(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)c(OC)c1	1223596	ORFKGHFNWGVYEM-UHFFFAOYSA-N	409.467	3.863	30	40	HHEB	
COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(N(C)C)cc1	1440240	TVSVFLFXWQDJOI-XDCJIHQESA-N	405.498	3.984	30	40	HHEB	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CNCCc3c[nH]c4ccccc34)C(=O)O[C@@H]1C2	4085118	QKDHNIHOHJXFFG-FFJKDALMSA-N	408.542	3.827	30	40	HHEB	biogenic
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1ccccc1	5979258	DSXKAAYYAWRREX-MOBKVPTQSA-N	422.525	3.767	30	40	HHEB	
C/C(=N\Nc1ccc(C(F)(F)F)cn1)c1ccc(OCC(=O)N2CCCC2)cc1	6297091	PPLDTDWUIGNBDO-AFUMVMLFSA-N	406.408	3.938	30	40	HHEB	
N#Cc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)cc1	7758185	HAQHJSZTOPISCG-UHFFFAOYSA-N	415.405	3.557	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NN2c2nc(C)cc(C)n2)cc1OC	8558928	XHAMWYQUBLCLKQ-OAQYLSRUSA-N	408.502	3.820	30	40	HHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nnc1-c1ccncc1	14068993	CAODIHXFVHCUFB-INIZCTEOSA-N	405.527	3.986	30	40	HHEB	
C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(OC)cc2)c2cc(C)ccc21	32088343	PSNUARLGYZBBSI-XMMPIXPASA-N	414.465	4.000	30	40	HHEB	
CCNC(=O)[C@H](C)Sc1nc(C)c(C(=O)N(CC)CC)c(-c2ccco2)c1C#N	32741886	XYRITAPRMLLNRG-AWEZNQCLSA-N	414.531	3.620	30	40	HHEB	
CC(C)[C@@](C)(C#N)NC(=O)CN[C@@H](c1ccc(F)c(F)c1)C(C)(C)N1CCCC1	96012772	HRIFSRQVBUIOMG-RBBKRZOGSA-N	406.521	3.524	30	40	HHEB	
C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccc(OC)c(C)c2)cc1)S(C)(=O)=O	260841289	LRYZINYJXPTIQR-HXUWFJFHSA-N	416.543	3.837	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	408807838	HXRRWZKFVCQANI-SFQUDFHCSA-N	406.438	3.543	30	40	HHEB	
CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2)CC1	2206508	FTRXDISOAYOKBY-IBGZPJMESA-N	415.497	3.515	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1	3094403	QENAPYDOISCGHB-SFHVURJKSA-N	405.878	3.975	30	40	HHEB	
C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2)nc2ccccc2c1=O	3249571	FWBKQPBKEAPLNC-UHFFFAOYSA-N	404.495	3.621	30	40	HHEB	
C/N=C1/S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)N1C	4694932	DLUJJCMQZMHANL-CXSMVCKMSA-N	412.467	3.504	30	40	HHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(F)c2F)cc1OC	6820389	TXMIIZUCGQWFAG-DZGCQCFKSA-N	413.420	3.986	30	40	HHEB	
C[C@@H](Sc1nnc(-c2ccc(C(C)(C)C)cc2)n1N)C(=O)Nc1ccc(C#N)cc1	8274007	MPOALEPBAVDOHZ-CQSZACIVSA-N	420.542	3.947	30	40	HHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccs2)cc1	16735127	SZJXRMJFVPQGFR-LJQANCHMSA-N	413.495	3.928	30	40	HHEB	
COC(=O)C(=O)/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(=O)c1ccccc1	19898245	PXEAOWXHVUSAAR-GHRIWEEISA-N	405.362	3.863	30	40	HHEB	
COc1c2c(cc3c1[C@@H](C#CCOc1ccc(Cl)cc1C=O)N(C)CC3)OCO2	20112789	NXCVLNOBTPIZBZ-QGZVFWFLSA-N	413.857	3.501	30	40	HHEB	biogenic
N#Cc1ccccc1NC(=O)/N=c1\c2ccccc2[nH]c(=O)n1Cc1ccc(F)cc1	101113881	LSRCLBZUQAEQGS-SGWCAAJKSA-N	413.412	3.521	30	40	HHEB	
NC(=O)Cn1cc(/C=C2\S/C(=N/c3cccc(Cl)c3)NC2=O)c2ccccc21	107978870	RENIQYBLJNCSOV-IUXPMGMMSA-N	410.886	3.672	30	40	HHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2ccc(F)cc2)c2ccccc12	254396074	HWSWHKDGQZHUPT-BSWISCRUSA-N	413.452	3.970	30	40	HHEB	aggregator
CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408600750	FWAKSXLYGCIJDQ-BXDFRRGMSA-N	409.538	3.695	30	40	HHEB	
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc2ccccc2c1	408963066	MEGPCQVIHADJDD-OBBBTXPFSA-N	417.490	3.938	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N(CC)CC)c3c(CC)cccc23)C1=O	409128538	FLQJADQYGKOGJB-UYRXBGFRSA-N	423.538	3.742	30	40	HHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1Br	409248071	JVBCVCADIJUYKY-RVDMUPIBSA-N	410.289	3.534	30	40	HHEB	
Cc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)Nc3cccc(C#N)c3)c2)cc1	2621172	HECKSYIMRIAAFC-UHFFFAOYSA-N	405.479	3.944	30	40	HHEB	
CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc4c(c3)CCC4)o2)cnn1C	2798143	UAULBQRCJKEQMY-DHRITJCHSA-N	406.486	3.971	30	40	HHEB	
COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1	4987394	IIWNREVGGZKXFU-QAPCUYQASA-N	407.466	3.717	30	40	HHEB	
COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1	4987395	IIWNREVGGZKXFU-YJBOKZPZSA-N	407.466	3.717	30	40	HHEB	
COc1cc(/C=N/n2c(=S)[nH]nc(C)c2=O)ccc1OCc1ccc(Cl)cc1	8228526	FUJIKFGGSLFKRA-UFFVCSGVSA-N	416.890	3.733	30	40	HHEB	
N#Cc1c(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)sc2c1CCCC2	9304838	XCVOWLQISGMFTO-UHFFFAOYSA-N	410.886	3.950	30	40	HHEB	
C=CCN1C(=O)[C@]2(c3ccccc31)c1[nH]c3ccccc3c1CCN2C(=O)NCCC	13635482	OZFKHAMCOUSYQF-VWLOTQADSA-N	414.509	3.922	30	40	HHEB	
C#C[C@@](C)(CC)OC[C@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	22918241	HVLNVTKRPZUDGQ-RSXGOPAZSA-N	406.570	3.573	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634711	MAIGONRQEWZJMC-DBOZTHHTSA-N	421.371	3.641	30	40	HHEB	
COc1ccc(C2=NN(C(=O)CN(CCC#N)CC3CC3)[C@H](c3ccco3)C2)cc1	72308445	SQHBKASUFUGYBM-NRFANRHFSA-N	406.486	3.592	30	40	HHEB	
Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)Cc2ccc(O)cc2)n(Cc2ccco2)c1C	79099660	BKTAOBDNXHAXOL-INIZCTEOSA-N	420.513	3.825	30	40	HHEB	
O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc(F)cc1	102861520	FPENCFHUSHYKOI-YDJIHCHBSA-N	404.397	3.548	30	40	HHEB	
CCOCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccccc1	408961368	BPVLIRDIMJGVFJ-JEFZPDFESA-N	413.455	3.941	30	40	HHEB	
C=CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Cl)c2)C1=O	982464	UTQDRWCVHGIIHY-KPKJPENVSA-N	402.255	3.768	30	40	HHEB	
C=CCn1c(S[C@H](C)C(=O)Nc2nnc(C)s2)nnc1-c1cccc(C)c1	4736466	HYRQZDQFACIECB-GFCCVEGCSA-N	400.533	3.719	30	40	HHEB	
C/C(=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-])c1ccccn1	6312642	MHGSJPBZOMXVPC-KGENOOAVSA-N	411.443	3.627	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3c(OC)cccc3OC)ccc21	8958730	DVSNBYNSGRGPLR-UHFFFAOYSA-N	410.470	3.894	30	40	HHEB	
COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)c(OC)c1	12348268	IYGSTVCRWOHEQD-HXUWFJFHSA-N	417.465	3.747	30	40	HHEB	
COc1cccc(C(=O)N2CCN(c3oc(/C=C/c4cccs4)nc3C#N)CC2)c1	12418817	ODSMHIIGPRVUFA-BQYQJAHWSA-N	420.494	3.749	30	40	HHEB	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)OCC(=O)Nc1ccc(OC(F)F)c(Cl)c1	12885286	FOEMEWLMTLTYCW-LLVKDONJSA-N	424.787	3.762	30	40	HHEB	
C[C@H](Sc1nnnn1-c1ccccc1)C(=O)Nc1sc2c(c1C#N)CCCCC2	13121254	UNSZQCMBKAMFGK-ZDUSSCGKSA-N	424.555	3.984	30	40	HHEB	
CCOC(=O)c1ccccc1NC(=O)C[n+]1cc(-c2ccc(C)cc2)n2c1CCC2	13777929	OXQKCBQWVKIXGC-UHFFFAOYSA-O	404.490	3.513	30	40	HHEB	
CC(C)N1CCc2c(C#N)c(N3CCC(Cc4ccccc4)CC3)n3cnnc3c2C1	20676696	HOXRHKVEGOADPM-UHFFFAOYSA-N	414.557	3.827	30	40	HHEB	
Cc1csc([C@@H](C#N)C(=O)CSc2cc(C(=O)NC3CC3)c3ccccc3n2)n1	23107390	SAOQXUWBCGXAQD-INIZCTEOSA-N	422.535	3.861	30	40	HHEB	
C=CCNC(=O)[C@@H]1Cc2cn(Cc3cc(C)on3)c3cccc(c23)[C@H](CC(C)C)N1	49171890	GQGIPQCMXUUPNI-SFTDATJTSA-N	406.530	3.890	30	40	HHEB	biogenic,in-vitro
COC(=O)c1cc(/N=C/c2ccc(Br)cc2)ccc1N1CCOCC1	102414062	GKTOUPSXTMWMLB-FYJGNVAPSA-N	403.276	3.823	30	40	HHEB	
O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102623737	QYRCCLUZWFFGQG-WOOAAIBNSA-N	420.377	3.515	30	40	HHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1	102804045	LAGCCVACXVXKMZ-NHFXJNLRSA-N	404.422	3.926	30	40	HHEB	
C=CCN(Cc1ccc(C(=O)NCCCC)cc1)S(=O)(=O)c1ccc(C)cc1	224479195	MDXGZHZLEKMUNR-UHFFFAOYSA-N	400.544	3.902	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-]	4189644	FFCUXHPVMCBGKC-GCKAQTDUSA-N	407.426	3.826	30	40	HHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccnc2)c1	5408622	KCXXKQNOUYHTTN-OAQYLSRUSA-N	415.449	3.654	30	40	HHEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)C1C[C@@H]2CCC[C@H](C1)C21SCCS1	7777161	ZKOJTHRXDBIEGJ-IYHXRUFHSA-N	410.605	3.587	30	40	HHEB	
O=S(=O)(c1ccc(Cl)c(/N=C/c2c(F)cccc2Cl)c1)N1CCOCC1	9140807	IKUYWPOXGCZUHG-SRZZPIQSSA-N	417.289	3.904	30	40	HHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2cccc(F)c2)c2cccc(C)c21	32095309	PEFVMKNEXVJDPK-HSZRJFAPSA-N	400.413	3.577	30	40	HHEB	
N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC[C@@H](O)c1cccc2ccccc12	77118661	QOQXLFMVQCVYSP-HXUWFJFHSA-N	407.857	3.543	30	40	HHEB	
N#Cc1ccsc1NC(=O)COC(=O)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2	102250152	IBTWPAVREOMXRJ-SKLAPFLYSA-N	423.332	3.835	30	40	HHEB	
C=C(C)CN1c2cccnc2-n2cccc2[C@]12CCN(C(=O)c1c(C)noc1C)C2	585106782	HYIVEEVMAZHVJN-HSZRJFAPSA-N	403.486	3.615	30	40	HHEB	
COc1ccc(N2CCN(c3oc(COc4ccccc4C)nc3C#N)CC2)cc1	934589	JHUUYUUOYUNNIH-UHFFFAOYSA-N	404.470	3.769	30	40	HHEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC)cc2OCC)C1=O	1139564	KBXGGTXXYYZBSE-DHDCSXOGSA-N	410.289	3.916	30	40	HHEB	
CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)c(OCc3ccccc3)c2)n1	6509306	OVFKJFDAWZWWKX-AFUMVMLFSA-N	421.505	3.769	30	40	HHEB	
COc1cccc(/C=N/N(C)c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])c1O	13464669	RVVDOCMYAUADAW-DNTJNYDQSA-N	414.296	3.706	30	40	HHEB	
C=CCN(Cc1cc(-c2ccccc2)on1)S(=O)(=O)c1ccc(NC(C)=O)cc1	14254466	FWKPSLJAOWDZKB-UHFFFAOYSA-N	411.483	3.677	30	40	HHEB	
CCOC(=O)C/C(=N/Nc1cc(Cl)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	16682224	XWEVWYALGVLTEO-UYRXBGFRSA-N	406.782	3.926	30	40	HHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	18268699	ZXYBMGMQCWYLKX-RBWXJKCPSA-N	422.440	3.641	30	40	HHEB	
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	19593181	CBZSKTSFMHJQNB-OAQYLSRUSA-N	424.516	3.545	30	40	HHEB	
N#Cc1ccc(NC(=O)CN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1Cl	58159041	SKKQZGHTNGZFNW-UHFFFAOYSA-N	422.838	3.991	30	40	HHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O	409010322	CBQAGAHHRQZSFB-URBFWEADSA-N	412.467	3.781	30	40	HHEB	
Cc1cc2c(cc1CN1CCC[C@H]1c1ccnc(Nc3ccc(C#N)nc3)n1)OCO2	585293750	LTVQWSYRMAUAHL-FQEVSTJZSA-N	414.469	3.861	30	40	HHEB	
CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3OC)NC2=O)ccc1O	5551273	VIQBQBVCLRDGBT-ZDLGFXPLSA-N	400.456	3.700	30	40	HHEB	
Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)NCc1ccccc1	7268405	YMUIKOHCQRJHGO-UHFFFAOYSA-N	405.479	3.598	30	40	HHEB	
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C(C(=O)OC(C)C)=C(C)N2	8132289	DMAVFVTVRQUYCE-MRXNPFEDSA-N	415.490	3.970	30	40	HHEB	
CCN(CC)c1ccc(/C=N/N2CC(=O)C(c3nc4ccccc4s3)=C2N)cc1	9367958	BVLNHPRVSCSZHC-ZMOGYAJESA-N	405.527	3.689	30	40	HHEB	
C=CCOc1ccccc1[C@@H]1CC(O)=Nc2c1c(C)nn2-c1ncnc2[nH]cnc12	20736212	BSNDMGKGEDCQMQ-AWEZNQCLSA-N	401.430	3.535	30	40	HHEB	
C=CCSc1nc2ccccc2n1CC(=O)N1CCN(Cc2ccccc2)CC1	23409227	UUUUZVKOMHOMJH-UHFFFAOYSA-N	406.555	3.659	30	40	HHEB	
CCc1ccccc1NC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	35292137	DGUFYCYXUBFQIW-UHFFFAOYSA-N	403.442	3.631	30	40	HHEB	
CCOc1ccccc1N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC1	37189606	DQJDLNMNVSKOGD-UHFFFAOYSA-N	424.570	3.658	30	40	HHEB	
C#CCOc1ccc(CN2CCC(c3cc(O)nc(-c4cccnc4)n3)CC2)cc1	72392798	NHIIOFREOVPIMM-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
COc1ccc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1	100248710	HSIYTDWXZIFGSB-PKEPYMRNSA-N	409.511	3.766	30	40	HHEB	
O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1	102929346	LCLMGSPUFVLJKI-IBOXJLQUSA-N	407.407	3.678	30	40	HHEB	
C=CCN(c1ccc(C(=O)NCCCOC(C)C)cc1)S(=O)(=O)c1ccccc1	224374552	OZFAXAAXUKIWDE-UHFFFAOYSA-N	416.543	3.613	30	40	HHEB	
C=CCOc1cccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC)c1	225730224	WUZUMIJUEMVQIB-UHFFFAOYSA-N	404.513	3.839	30	40	HHEB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N	409188684	JUXIQVLRWHSRHJ-RQZCQDPDSA-N	411.845	3.712	30	40	HHEB	
C=CCn1c(SCc2ncccc2C(=O)OC)nc2sc3c(c2c1=O)CCC3	1164587995	NLZVMUPXPHHEMW-UHFFFAOYSA-N	413.524	3.607	30	40	HHEB	
C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)cc3)cc(C(F)(F)F)n2n1	1074419	ZDLFYYFNVPLEMQ-HXUWFJFHSA-N	416.403	3.955	30	40	HHEB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C#N)cc1	2692909	MUIBBMJDJUQTSR-UHFFFAOYSA-N	403.529	3.825	30	40	HHEB	
Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C(=O)O)c3)C(=O)N2C)cc1C	4681602	QKPFAYPRXXIART-JHGXHUTESA-N	411.483	3.592	30	40	HHEB	
C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cccc(OC)c1	4736347	BXONISBHSLJPHQ-UHFFFAOYSA-N	415.544	3.944	30	40	HHEB	
Cn1c(C2=C(N)N(c3ccc(OCc4ccccc4)cc3)CC2=O)nc2ccccc21	5182993	MCEIALBAEGQWLQ-UHFFFAOYSA-N	410.477	3.869	30	40	HHEB	
COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C2=C(CCCC2=O)N3)cc1	6732477	IKCCWUMRHOEZQI-NRFANRHFSA-N	402.454	3.984	30	40	HHEB	
CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)N[C@@](C)(C#N)C2CC2)ccc1Cl	9515535	RBNMYVVURHJESD-FQEVSTJZSA-N	417.918	3.587	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)C[C@@H](Cc2ccccc2-c2ccncc2)C1=O	19015647	MECUXBRCNDEYOA-HSZRJFAPSA-N	417.553	3.954	30	40	HHEB	
CN1CC(C#N)(C#N)C2(c3ccccc3-c3ccccc32)[C@@]12C(=O)Nc1ccccc12	85425696	QQCMBVBYUQQDQX-AREMUKBSSA-N	402.457	3.780	30	40	HHEB	
C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1ccc(NC(C)=O)cc1	224903983	KALXOCKIWYPUCX-UHFFFAOYSA-N	416.499	3.511	30	40	HHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)OCCCC)C2=O)cccc1OC	408533783	QRDXXAUDJPFMAG-VBKFSLOCSA-N	405.472	3.640	30	40	HHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1	408993727	XGEYIBZYFOMOCC-BOPFTXTBSA-N	400.431	3.659	30	40	HHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(OC)cc2)C1=O	409053231	MVQDPBXOKRKAKV-LGMDPLHJSA-N	409.463	3.557	30	40	HHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O	1531383832	AHLVGRKUKUKAGY-YDZHTSKRSA-N	416.393	3.568	30	40	HHEB	
C=CCn1c(SCC(=O)N2CCCCC2)nc2sc3c(c2c1=O)CC[C@H](C)C3	724012	PAOSVVRUGAAJFO-AWEZNQCLSA-N	417.600	3.873	30	40	HHEB	
CCOC(=O)c1sc2ncn(/N=C/c3c(O)ccc4ccccc34)c(=O)c2c1C	1465992	KCEJGCZLYKEEKI-AUEPDCJTSA-N	407.451	3.684	30	40	HHEB	
CCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)NC2=C1C(=O)CC(C)(C)C2	4060827	HVXMRRNLIRZAPD-OAQYLSRUSA-N	413.514	3.879	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)cc2)cc1C	5446304	VJUQQUCZZOGVMU-MOBKVPTQSA-N	422.525	3.685	30	40	HHEB	
C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1cccs1	7990973	HLOZLALPOMOFQG-CQSZACIVSA-N	401.513	3.670	30	40	HHEB	
CC1=NN(C(=O)c2ccccc2N/C(C)=C/C(=O)C(F)(F)F)[C@](O)(C(F)(F)F)C1	18285924	CCYUKMGLRJJCFX-LOWQCSRCSA-N	423.313	3.606	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	22611946	WRWLWXWPUJIZLO-GOSISDBHSA-N	403.862	3.751	30	40	HHEB	
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/C1CC(C)(C)NC(C)(C)C1	95249777	KHECAMVEQSCINA-OEAKJJBVSA-N	413.522	3.754	30	40	HHEB	
COc1cc2nc(SCC#N)n(Cc3ccccc3Cl)c(=N)c2cc1OC	100330319	SRZSGVQUAPRHHT-UHFFFAOYSA-N	400.891	3.850	30	40	HHEB	
CCCCCCCCN1C(=O)CC(=O)N=C1SCC(=O)Nc1cccc(OC)c1	100749648	GHXYLTBMLQJMPI-UHFFFAOYSA-N	419.547	3.842	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1	102705356	UECHIQOSCJGEKX-WOOAAIBNSA-N	408.385	3.757	30	40	HHEB	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cc([N+](=O)[O-])ccc3Cl)o1)[C@H]1C=C[C@H]2C1	408719403	MCBRIMBVNSFRMG-RBFUDEQKSA-N	411.801	3.649	30	40	HHEB	
COCCCN1C(=O)/C(=C\c2nc(C#N)c(Nc3ccc(C)cc3)o2)SC1=S	2430426	XGZJVDDFXOWPGS-XNTDXEJSSA-N	414.512	3.836	30	40	HHEB	
Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc2c(c1)OCO2	3474451	HUZMOYTUEJGJDS-UHFFFAOYSA-N	402.406	3.734	30	40	HHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)N1CCN(C(=O)c2ccco2)CC1	6608998	AWJZNDOQJAXTCD-UHFFFAOYSA-N	417.490	3.901	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccncc2)cc1C	6812908	NSPLCTRQANGMLU-OAQYLSRUSA-N	415.449	3.572	30	40	HHEB	
C=C(C)COc1cccc(C(=O)NCc2nc(-c3ccc(OC)c(OC)c3)no2)c1	9698549	KMOAZBXVDIZNBV-UHFFFAOYSA-N	409.442	3.639	30	40	HHEB	
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)s1	20561683	RPSITZNPYDKXTA-WQFAYQGZSA-N	417.527	3.623	30	40	HHEB	
C[C@@H]1CCc2ccccc2N1C(=O)CO/N=C(/N)c1cc(Br)cs1	84705440	DRNIDMPQLOOAII-LLVKDONJSA-N	408.321	3.515	30	40	HHEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Cl)c1	95116730	VQCAOTNKMGAUDC-LJQANCHMSA-N	422.872	3.853	30	40	HHEB	
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	101311935	FAKYUZCNAHAFCN-IEFMBFDVSA-N	421.371	3.641	30	40	HHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cc(C)on2)c1OC	102706164	NZYUKCNDPNPAED-LFVOPCPISA-N	420.421	3.627	30	40	HHEB	
CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@](C)(O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(C)=O	118931954	JCHBNZUDKVSKDV-JRLPJSBBSA-N	402.531	3.626	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	257220970	DNABBMKILBVMHK-QHCPKHFHSA-N	403.526	3.707	30	40	HHEB	
C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1CC=C	408772130	DFJGCLNRENZVTI-HMMYKYKNSA-N	402.450	3.955	30	40	HHEB	
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(Br)c(N2CCOCC2)o1	408811998	AXKDEIBTJSLIGI-ZDLGFXPLSA-N	410.224	3.546	30	40	HHEB	
Cc1sc2nc(C)n(/N=C/c3ccccc3I)c(=O)c2c1C	2057328	YPGLHUWLRUCOTJ-QGMBQPNBSA-N	423.279	3.870	30	40	HHEB	
C=CCNC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCCC3	3413507	BQYGAHXIVCXCLN-UHFFFAOYSA-N	411.552	3.720	30	40	HHEB	
Cc1cccc2cc(C#N)c(SCC(=O)N3CCN(c4ccccc4F)CC3)nc12	4849051	UGZNPEKWYGMQSH-UHFFFAOYSA-N	420.513	3.995	30	40	HHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cc2c(s1)CCC2	6509911	FKBMDYXHWLNITQ-UHFFFAOYSA-N	417.556	3.740	30	40	HHEB	
O=C1/C(=C/c2cccc3[nH]ccc23)N(Cc2cccnc2)S(=O)(=O)c2ccccc21	9422184	YUNUVDIAGXZCMJ-BKUYFWCQSA-N	415.474	3.991	30	40	HHEB	
O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)c1c(O)n[nH]c1N2	18196308	UWVVIVXQLCQOEY-JDNHERCYSA-N	424.438	3.749	30	40	HHEB	
N#Cc1cccc(S(=O)(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1	21867428	PDJUHQSUDYLSRB-UHFFFAOYSA-N	417.534	3.654	30	40	HHEB	
CCOc1c(Br)cc(C(=O)OCCOc2ccc(C#N)cc2)cc1OC	22154059	OORPOAFNZNBYQT-UHFFFAOYSA-N	420.259	3.964	30	40	HHEB	
C#CCOc1ccccc1CN1CCC(c2cc(O)nc(-c3cccnc3)n2)CC1	72392805	XGMZYXKUWFWSNR-UHFFFAOYSA-N	400.482	3.636	30	40	HHEB	
Cc1cccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@]6(CO6)[C@H]5C[C@H]34)CC2)c1	82051443	WXTWEPYEQCZEHU-FAXZPQNASA-N	424.585	3.644	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)o1	102933611	IIKWRWJYZSVZQK-JBCNATCCSA-N	417.465	3.671	30	40	HHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])cc1	409147509	ZRSIAORXLQKFGF-OHHAYCLSSA-N	423.428	3.821	30	40	HHEB	
COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c(OC)c1	626409	QXRVWQFDFHBSRE-HXOBKFHXSA-N	419.477	3.935	30	40	HHEB	
C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2	2058519	MYGJTHTZZLMFRU-LJQANCHMSA-N	401.846	3.766	30	40	HHEB	
COc1cc(/C=C/C(=O)OCc2cc(Cl)cc3c2OCOC3)ccc1OCC#N	3441401	QZTCSIKEBMYNDA-HWKANZROSA-N	415.829	3.874	30	40	HHEB	
N#CCc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc1	8126019	RBFWSLUGODGVFD-UHFFFAOYSA-N	417.918	3.833	30	40	HHEB	
CCOC(=O)N1CCC(=NNc2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1	12500177	QPNIIEXYDUPYDF-UHFFFAOYSA-N	419.316	3.542	30	40	HHEB	
C[C@@H]1C[C@@H]1c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)o1	16233128	JUNJHQYKPLNKHM-SXQONABPSA-N	413.499	3.526	30	40	HHEB	
N#Cc1cc2c(nc1SCC(=O)NC1CCCC1)CCN(Cc1ccccc1)C2	33317826	KPVJFPNAUCMLAB-UHFFFAOYSA-N	406.555	3.662	30	40	HHEB	
CN1CCC/C1=N/S(=O)(=O)c1ccc(NC(=O)CCCc2cccs2)cc1	40134659	NVMCKBIRESVQID-UZYVYHOESA-N	405.545	3.522	30	40	HHEB	
C=CCOc1ccc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1OC	41076768	TZAJZXNIQMQBFB-VGCFXMIHSA-N	408.439	3.520	30	40	HHEB	
Cc1ccc(-n2c(N)c(C#N)c(-c3ccc(Br)cc3)c(C#N)c2=O)cc1	96136976	CEPRZULGGMNDRU-UHFFFAOYSA-N	405.255	3.901	30	40	HHEB	
C=CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C(C)c3cc(C)ccc3N1[C@@H]2C(=O)c1ccccc1	101232360	YJULUHDKCLEFCY-LUKWVAJMSA-N	412.489	3.639	30	40	HHEB	
CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	103098609	WGADNLGYOQZNCF-LFVOPCPISA-N	410.426	3.825	30	40	HHEB	
C=CCN1CCN(C(=O)C2CCCC2)[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	257250677	JNNFSBLHPMZEMT-HSZRJFAPSA-N	403.526	3.707	30	40	HHEB	
C#CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	408807235	GOSTUJDHCXQWFD-SFQUDFHCSA-N	408.841	3.635	30	40	HHEB	
C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	408807730	OOCITSOGFXRIJU-XNTDXEJSSA-N	412.829	3.580	30	40	HHEB	
C#CCOc1ccc2ccccc2c1/C=C1/SC(=O)N(CC(=O)OC(C)C)C1=O	409095403	HMMNUUFBSXVZPR-XDHOZWIPSA-N	409.463	3.840	30	40	HHEB	
Cc1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)O)c3)CC(=O)N2C)cc1C	2220993	FIANHFIJIWCTLN-JEBJBBSMSA-N	411.483	3.592	30	40	HHEB	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1[N+](=O)[O-]	4189631	FFCUXHPVMCBGKC-ZQBYOIRZSA-N	407.426	3.826	30	40	HHEB	
O=C1/C(=N\S(=O)(=O)c2ccc(Cl)cc2)C(N2CCCC2)=C(O)c2ccccc21	4813508	NBOQHDMCPKEZRN-XLNRJJMWSA-N	416.886	3.689	30	40	HHEB	
COc1cc(/C=N/NC(N)=S)ccc1OCCOc1ccc(C(C)(C)C)cc1	5726778	INOQTPQIKGNUIB-OEAKJJBVSA-N	401.532	3.618	30	40	HHEB	
O=C1N/C(=N/N=C/c2ccc(O)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1	6058594	GTTBQZWQRYDAAQ-SBUZPKSBSA-N	407.467	3.871	30	40	HHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1F	13727061	VBDNPPSHQPGBRH-IBGZPJMESA-N	408.385	3.601	30	40	HHEB	
Cc1nc2c3ccccc3nc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2n1	14803832	QZEWJAFWFPCRTC-UHFFFAOYSA-N	408.874	3.842	30	40	HHEB	
C[C@H]1C[C@H]1c1ccc(/C=C/C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)o1	16233131	JUNJHQYKPLNKHM-XEOPVTEJSA-N	413.499	3.526	30	40	HHEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2cn(Cc3ccccc3)nc2-c2cccs2)C1=O	40161332	DHKRULQFNAJGKG-MHRHTVJOSA-N	407.499	3.714	30	40	HHEB	
C#CCN(Cc1ccco1)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1	63389046	QCTWNRSGSIKFRG-UHFFFAOYSA-N	407.392	3.802	30	40	HHEB	
CC(C)c1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccn2)s1	102741444	VDLKYBLYBIWQTM-SXWSKBOKSA-N	412.496	3.744	30	40	HHEB	
CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc(Cl)c(Cl)c1	104227506	OTOCLBHSHOJRLH-IBOXJLQUSA-N	409.269	3.570	30	40	HHEB	
N#Cc1ccc(OCC(=O)Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc1	2631717	ILPRYTJQJRRQQY-UHFFFAOYSA-N	403.419	3.806	30	40	HHEB	
COc1ccc(CC(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)c(OC)c1OC	12774998	WVTJULHZDSITCI-UHFFFAOYSA-N	423.494	3.813	30	40	HHEB	
CNC(=O)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2cccc(Cl)c2)S1	13424336	XZEIAKSFKPOQIQ-DVCONVQISA-N	401.919	3.650	30	40	HHEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2Cl)NC1=O)Nc1ccccc1	18193149	ZPGDQYJXCNJNGJ-SBUZPKSBSA-N	421.309	3.944	30	40	HHEB	
COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3C)S2)cc1	18254774	VUJBXUPTGLYKKX-ZHZULCJRSA-N	409.511	3.732	30	40	HHEB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccccc2)cc1	20234820	NRWZXCUZWLYLIS-UHFFFAOYSA-N	419.506	3.895	30	40	HHEB	
CC(C)n1nnnc1SCC(=O)Nc1c(C#N)c2c(n1-c1ccccc1)CCCC2	24570252	BFACRUZHPQFEDM-UHFFFAOYSA-N	421.530	3.526	30	40	HHEB	
C=CCN1CCN(C(=O)CC(C)(C)C)[C@H](Cc2ccccc2-c2ccncc2)C1=O	72351346	IXBCLDAGBQZVLE-JOCHJYFZSA-N	405.542	3.953	30	40	HHEB	
CCOC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(/Cl)CC)cc1)C(F)(F)F	100678938	XEHFWYXEEFGGSM-VRCTWVPOSA-N	410.776	3.535	30	40	HHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1	102872691	GILNLONIZATGTF-YDJIHCHBSA-N	420.421	3.627	30	40	HHEB	
COc1ccc(-c2nnc(S)n2N=Cc2ccc(OC)c(Br)c2)cc1	253616946	BDAWAHDKHISJDY-UHFFFAOYSA-N	419.304	3.896	30	40	HHEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)o2)SC1=Nc1ccc(OC)cc1	409008947	APESYUQSRMHMHY-SPWCFMSMSA-N	413.499	3.749	30	40	HHEB	
COc1ccc(/C=C\c2c(C(=O)O)nn(-c3ccc(C)c(C)c3)c(=O)c2C#N)cc1	409198359	DPWRGRVSAZWEBT-XFFZJAGNSA-N	401.422	3.598	30	40	HHEB	
Cc1cccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCC2)c1	2367934	RRRHLRCGXKZNJE-HXUWFJFHSA-N	406.511	3.967	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1	5347503	LWMMFMTUCHCDBF-IBGZPJMESA-N	413.437	3.582	30	40	HHEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1ccc(Cl)nn1	5415176	QWLHVUDCVJRNSA-PJQLUOCWSA-N	406.465	3.807	30	40	HHEB	
N#Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(F)c(F)c3)c2)c1	6146793	PXYZPAGTMQPMGV-UHFFFAOYSA-N	413.405	3.890	30	40	HHEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)c(OC)c1	6855321	TWTNZTYPKGZFGS-QFIPXVFZSA-N	420.465	3.712	30	40	HHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)c1	8914724	ZWJQRHPUNNPIQA-FQEVSTJZSA-N	420.421	3.783	30	40	HHEB	
CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccc(F)cc3)NC)C2=O)cc1	18125355	SVOSHJSTUCNJRQ-GOSISDBHSA-N	415.490	3.887	30	40	HHEB	
N#Cc1c(N)nc(SCC(=O)c2ccc(F)cc2)c(C#N)c1-c1ccc(O)cc1	19802758	IOUTUIDARDHYNW-UHFFFAOYSA-N	404.426	3.894	30	40	HHEB	
Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccs2)cc1	102621709	IWQDXHBUXWZATN-LFVOPCPISA-N	407.495	3.765	30	40	HHEB	
Clc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	4358379	CKKBZVBIMUQJHL-HYARGMPZSA-N	409.881	3.551	30	40	HHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)c1	4386922	XTUGYEKURNUINY-PEBXRYMYSA-N	403.482	3.943	30	40	HHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)O[C@H]2CCCCC2=O)c1	6513616	CYLGIOFOQXPTEE-NRFANRHFSA-N	413.495	3.736	30	40	HHEB	
COCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(N(C)C)cc1	6732459	RLYVWNOPEPJNQX-NRFANRHFSA-N	420.465	3.724	30	40	HHEB	
COc1cccc(/C=N/n2c(S)nnc2-c2cc(-c3ccccc3)n[nH]2)c1OC	6785898	OMGCDPOZFKNLBP-CIAFOILYSA-N	406.471	3.523	30	40	HHEB	
O=C(C1=C(O)C(=O)N(c2cccnc2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccccc1	8969602	SQBKNYVTGFCJNR-LJQANCHMSA-N	401.378	3.773	30	40	HHEB	
N#Cc1cccc(N(CC(=O)NCCC2=CCCCC2)S(=O)(=O)c2ccccc2)c1	15398370	WYPAVHFKOUVQBA-UHFFFAOYSA-N	423.538	3.760	30	40	HHEB	
COc1ccc([C@H]2Nc3nonc3NC3=C2C(=O)C[C@H](c2cccs2)C3)cc1O	20738730	DEBBXMOXKCVJNZ-ADLMAVQZSA-N	410.455	3.825	30	40	HHEB	
Cc1cccc(N2/C(=N/C(=O)CCC3CCCC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	32506063	HRPZLYZGHCQYJS-ZPTLURPKSA-N	420.600	3.875	30	40	HHEB	
CCNC(=S)N/N=C/c1ccc(OCc2ccc(Br)cc2)c(OC)c1	33378313	YPQWGCJDTKHDTH-SRZZPIQSSA-N	422.348	3.855	30	40	HHEB	
O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cc2c(cc1[N+](=O)[O-])OCO2	34890782	BKHSMECCHZZTON-FSJBWODESA-N	414.377	3.583	30	40	HHEB	
COC(=O)c1ccc(C(=O)OC)c(N/C=C/C(=O)c2ccc(Br)cc2)c1	44843450	TVWPPSLZHXVAPP-MDZDMXLPSA-N	418.243	3.831	30	40	HHEB	
COC(=O)c1ccccc1N/C=C(/C(=O)c1ccc(OC)cc1)C(=O)C(F)(F)F	100862401	UKPWYBOZAVSZKK-PTNGSMBKSA-N	407.344	3.792	30	40	HHEB	
CN1[C@H]2CC[C@H]1/C(=C\c1ccc3c(c1)OCO3)C(=O)/C2=C/c1ccc2c(c1)OCO2	103796452	QPEIKJIDTSNFJH-LTKOGXBISA-N	403.434	3.657	30	40	HHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S1	409087780	ZPWLHSCXCANXGK-VKAVYKQESA-N	414.527	3.635	30	40	HHEB	
C=CCSc1nnc2n(-c3ccccc3OC)c(=O)c3c4c(sc3n12)CCC4	1778007	HWWMSWMQNJKXEL-UHFFFAOYSA-N	410.524	3.870	30	40	HHEB	
N#Cc1ccccc1CSCCNC(=O)[C@H]1CCCN(C(=O)Nc2ccccc2)C1	7239854	WUDGJATXXHQVEJ-IBGZPJMESA-N	422.554	3.852	30	40	HHEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4ccc(Cl)cc4Cl)c(O)nc3c2c1	8914931	VVLAZLBBKIKGJF-ODCIPOBUSA-N	403.225	3.781	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)COc3ccccc3OC)cc21	8959623	JPQLUEICQDCXCI-UHFFFAOYSA-N	410.470	3.650	30	40	HHEB	
COc1cc(/C=C2/S/C(=N/c3cccc(C)c3)NC2=O)ccc1O[C@H](C)C(=O)O	16914517	URGQTGNTKKSFDI-VBEHJTROSA-N	412.467	3.747	30	40	HHEB	
O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC[C@@H]1CCCO1	20503260	DMCMPFBORDYPBA-UPCLLVRISA-N	421.497	3.555	30	40	HHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1CCC(=O)O	32107151	CYVYZHHMNYWKES-OAQYLSRUSA-N	417.461	3.835	30	40	HHEB	
COC(=O)c1cccc(CSc2nc(N)c(C#N)c(Cc3cccc(F)c3)n2)c1	223677916	JNIMCRGFGJISHN-UHFFFAOYSA-N	408.458	3.739	30	40	HHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)cc1	408783661	PTDBBYFPURBRQD-FYJGNVAPSA-N	412.471	3.623	30	40	HHEB	
CCOC(=O)COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC	408932199	UTMROQNDFXUNCV-LFVJCYFKSA-N	412.486	3.614	30	40	HHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)=O)c1	409274836	GFCLSMPDXRFQSM-UHFFFAOYSA-N	414.259	3.529	30	40	HHEB	
O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccc1F)c1ccccc1	6813702	HWJZFTGZUNOXMI-FQEVSTJZSA-N	405.429	3.691	30	40	HHEB	
C=CCn1c(SCc2nnnn2-c2ccccc2)nc2sc(C)c(C)c2c1=O	8768755	OWURCJFWTSOPPH-UHFFFAOYSA-N	410.528	3.529	30	40	HHEB	
C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)Cc3ccccc3)cc21	9171527	BGAWZAYUIUNTCS-UHFFFAOYSA-N	400.500	3.566	30	40	HHEB	
C=CCN1CCN(Cc2ccccn2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	19015358	ULFZQAXXHDINRZ-XMMPIXPASA-N	412.537	3.833	30	40	HHEB	
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639223	KYTIBENJGPIFIK-DBOZTHHTSA-N	421.371	3.785	30	40	HHEB	
CC(C)CN(CCC#N)CN1C(=O)NC(Cc2ccccc2)(Cc2ccccc2)C1=O	58055760	XMHUWBITYAMXHF-UHFFFAOYSA-N	418.541	3.592	30	40	HHEB	
C=CCc1cc(CN2CCc3nc(-c4cccnc4)nc(O)c3C2)cc(OC)c1OC	72339877	KDYDHAYXIKETGX-UHFFFAOYSA-N	418.497	3.548	30	40	HHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2Cc2cccnc2)cc1	102797427	XVISSIVSXSIGBW-YDJIHCHBSA-N	404.422	3.695	30	40	HHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(O)c1	102799803	MQKKGLYFMKSFFY-SELCWUDQSA-N	401.846	3.504	30	40	HHEB	
CCNC(=S)N/N=C/c1c(OCc2ccc(C(=O)O)cc2)ccc2ccccc12	107718924	OGCUESKFRGQFIU-ZMOGYAJESA-N	407.495	3.935	30	40	HHEB