smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	5918729	KEYXNOACNAIKIN-MHZLTWQESA-N	536.625	3.937	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C(C)C)cc1	100770899	VWOUBTLIPGOIOQ-IECPXTFPSA-N	546.759	3.865	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309604	SMEGQQIPGZRGHD-JYCKYRCOSA-N	551.637	3.702	30	40	KHEB	
CCOC(=O)COc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408799065	XXHYZJPDRGCCNN-NRFANRHFSA-N	589.382	3.983	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409029578	BPNZNXALVQVNGS-ZUCAMLDZSA-N	718.566	3.918	30	40	KHEB	
O=C(O)c1ccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1	409346428	NXERUIFVHZRSHL-UHFFFAOYSA-N	539.298	3.932	30	40	KHEB	
O=C(O)c1ccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)cc1	409358697	LGRVEDVPHFOQAB-UHFFFAOYSA-N	541.301	3.866	30	40	KHEB	
COC(=O)[C@H]1CCCN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918924	HNVKQHIRCIHFPJ-NRNVBUDVSA-N	514.663	3.806	30	40	KHEB	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254397395	BTVYFIMKUHNOBZ-GIDODWBDSA-N	695.762	3.630	30	40	KHEB	biogenic
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408778755	YJSFKCPBOGDBKZ-FHMSYZJOSA-N	535.625	3.895	30	40	KHEB	
COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409086159	FZTCRTSNVFQARX-REZTVBANSA-N	524.056	3.654	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O	409288295	FVABMQONNVOYOY-UHFFFAOYSA-N	552.223	3.800	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	97956755	HXTBVSNWZMQEEJ-AREMUKBSSA-N	542.604	3.931	30	40	KHEB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1S(=O)(=O)N1CCCC[C@H]1C	97980416	BAMLLNNPCXXYCA-LJQANCHMSA-N	562.714	3.761	30	40	KHEB	
O=C1CC(c2ccco2)CC(=O)C1=CNCCN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1	100428868	QEJFUBGBOSRYRS-UHFFFAOYSA-N	505.402	3.925	30	40	KHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@H]2CCCO2)cc1	103001235	UPHBUCVDIAKDET-CRAOPFCGSA-N	514.560	3.751	30	40	KHEB	
ON=C1c2cc(OCCN3CCOCC3)c(Br)cc2-c2cc(Br)c(OCCN3CCOCC3)cc21	103555351	AIYBBPVPRDSHMH-UHFFFAOYSA-N	611.331	3.841	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Cl)c1OCc1ccccc1C#N	214642421	QAPWJDOCMYEXAB-CIAFOILYSA-N	527.986	3.694	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253534106	ZBWAKFNKDRNXJH-PIGZYBPZSA-N	548.680	3.989	30	40	KHEB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1cccs1	408770342	WIWJCRCTAKMVLR-SQWSFHKJSA-N	544.452	3.525	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408821904	AHFCAXOUEDMEQC-IVNHJSRESA-N	534.634	3.770	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)NC1=S	408900950	AMTVSZKLYYCPTK-LICLKQGHSA-N	500.960	3.829	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409324894	WDHVXBYNUILYSO-UHFFFAOYSA-N	592.834	3.793	30	40	KHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)NCc2cccs2)cc1	3358217	FNINIBFBFYBFIU-UHFFFAOYSA-N	504.593	3.548	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(Br)c2)cc1	11914361	VHZFLRYAUNXHDM-FXAWDEMLSA-N	520.401	3.613	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	22833617	AGJVDQRBUKDFQX-SXBQZSJRSA-N	509.356	3.803	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634364	BBSQFRKKWAQRQX-RTUXEJRESA-N	508.449	3.510	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140343	JODKTVVABYJRKC-NGOKVRLYSA-N	548.636	3.884	30	40	KHEB	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697951	VPBDKCJWEFIYJT-GHUYJMGUSA-N	587.758	3.906	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1Cl	408828738	NVUOOLDKHOZUCQ-AFHVAHMMSA-N	649.894	3.967	30	40	KHEB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC#N	408925727	SLYQEWGBVKIVTM-GJFKPFFXSA-N	549.674	3.820	30	40	KHEB	
CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(=O)O)c1	409281283	MEOVIWQUWLGFFC-UHFFFAOYSA-N	501.381	3.868	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-c4n[nH]c(Cn5cncn5)n4)cc3)C[C@H]1C)C2=O	604405292	QNFHPTQHXMPSHB-ASHKIFAZSA-N	561.986	3.701	30	40	KHEB	biogenic
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	2394358	INWSNOREICHKAH-SZNDQCEHSA-N	520.957	3.584	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8837399	MSDBEYZEPNNMKD-IUKMQXEJSA-N	520.582	3.984	30	40	KHEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1OC	12546614	WDRRONCTEQNULD-YDZHTSKRSA-N	500.489	3.557	30	40	KHEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	100936825	KYLICSSPSNZDMG-OBQPKHBVSA-N	509.005	3.907	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Br)cc2)c(=O)n1Cc1ccccc1	103795431	VTICKCLODHZZGL-NSZQUDPFSA-N	532.467	3.590	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	408922402	DUJIVCVSAVQYSA-QPWQWLJXSA-N	538.625	3.972	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408923516	FSFFQUBTHGLMIC-FHMSYZJOSA-N	552.656	3.920	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OCC#N)c(=O)n32)cc1	409091716	TZKZODAPJMWFCK-XKGHIZKOSA-N	536.613	3.785	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccccc3)cc2Br)C1=O	409141784	KBGYHRRHGWECRT-WOJGMQOQSA-N	500.349	3.944	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O	409308941	ZLSCWLJSRCNXPB-UHFFFAOYSA-N	552.223	3.629	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409320833	COCMJTFVOFGAOX-KRWDZBQOSA-N	527.419	3.792	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])Nc1cccc(F)c1	409359481	OLQULDQKIMGIHB-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O	1531263050	FRIPDIHWYLRJBN-LITAXMHPSA-N	503.309	3.754	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	1531340893	RTWVXSMNPTVIRN-MZJWZYIUSA-N	592.288	3.994	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147499	CCWXUTFHCLZSCO-LJAQVGFWSA-N	505.615	3.916	30	40	KHEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(OC)c(OCc2ccc(Cl)cc2)c1	28466699	BZWVHEHKDWDWME-OAQYLSRUSA-N	509.946	3.865	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102879450	FGOLBNPHDCGNKK-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	408988414	QSAXIQHNJQQEND-LMKKRCETSA-N	551.624	3.847	30	40	KHEB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OCC(=O)Nc3sccc3C#N)c2)CC1	3295921	UDSYTIIKOVTGQG-UHFFFAOYSA-N	526.434	3.598	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1	8686942	ROIMASVNCNBDNT-KOEQRZSOSA-N	511.560	3.687	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	19938456	MYIGIOVLNRYFEU-NSYGIPOTSA-N	524.614	3.956	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639307	KOUWDSDWCZUXKZ-JFOZHCFESA-N	515.838	3.783	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102537723	VJHLPAUMJHPZMD-SBXHHDGASA-N	536.581	3.603	30	40	KHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	103459527	MPUWPIKNTIOOEH-KGWRKDBXSA-N	501.417	3.621	30	40	KHEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1	218004790	AZHDMXSXLRQBQI-HOKHCIIBSA-N	546.620	3.776	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C(=O)NC1=S	408903737	YACSMAGICJYYDC-MHWRWJLKSA-N	549.346	3.591	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408927653	RDZZHEIYCMBMPA-LRUGRNCASA-N	564.619	3.676	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C(=O)N1CC	408931346	KJAHPPQZKJJNTD-OQOVHTRISA-N	539.189	3.829	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040924	ZBNJJGMAQDWZQG-XQAWFANUSA-N	660.532	3.958	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	1811061	VHDKMFJJICBIAU-INZJWMLVSA-N	517.651	3.819	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/C(CSc2nc3ccccc3o2)=N/N2C(=O)c3ccccc3C2=O)cc1	2733771	XEJLGEZWIORVOU-UHFFFAOYSA-N	506.565	3.817	30	40	KHEB	
CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(Br)cc1OCc1ccccc1C#N	9234743	OHFZZGWVDBMZCX-BQYQJAHWSA-N	513.304	3.754	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	102932178	LDQJFOAKGNOMSZ-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1C	408962440	SCKBPCZTGNFBIO-VQYBWQHUSA-N	518.595	3.741	30	40	KHEB	
Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2Br)cc1	409401164	AKPLGJOLRSRWMZ-BSWISCRUSA-N	508.372	3.916	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300778	VGHCOQFXESTTBR-QHFRQTJGSA-N	533.647	3.563	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br	409040483	YGLBEEZPWYQYQP-FSFYKJEYSA-N	669.550	3.523	30	40	KHEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1I	409209967	IUOUYNLMVVNPTG-RMMZIZBISA-N	502.374	3.932	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	409282157	MQKWMLITOMLVDI-UHFFFAOYSA-N	521.799	3.865	30	40	KHEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409402522	FPLSDHHYXMDOOW-UHFFFAOYSA-N	502.483	3.804	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O	409410168	ZTNALCXCSVQZIT-UQXKVLDMSA-N	556.207	3.603	30	40	KHEB	
CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(=O)O)c1	1531123941	MEOVIWQUWLGFFC-ROTLSHHCSA-N	501.381	3.868	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(CC)CC)cc1	9333818	ITDFHTKYSOWKQG-UVDRRRQGSA-N	511.619	3.970	30	40	KHEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506488	VJFZDEFTRQCXHE-ZKACAFABSA-N	501.374	3.571	30	40	KHEB	
Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)n1	96022397	CQFCHQIZKOGBHU-VEILYXNESA-N	537.690	3.568	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	97952190	PWWIKBGTKINBPW-QHCPKHFHSA-N	543.414	3.521	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314362	RGZVFRPPVYEDRK-XYWJIMBVSA-N	547.674	3.559	30	40	KHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC	102055043	KXCITRYVUYSILV-VLIAUNLRSA-N	529.471	3.937	30	40	KHEB	
COc1cc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccc(F)cc3)c2=O)cc(Br)c1O	102963754	ZAMQFAKSSYLPKM-UTADKWFFSA-N	531.403	3.633	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	409081034	FSUMXIMVHWIQKR-XGLZOBASSA-N	641.540	3.989	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	409097080	MYACXQKSTDICIF-KZVLXBEFSA-N	521.042	3.659	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1cccc(F)c1	409403854	JGNOQZIPSVUFRG-YKTUVVHCSA-N	542.361	3.755	30	40	KHEB	
COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)n(C)c(=O)n2C	524729282	MHHAYAOHIAIAQT-BOWJYTNOSA-N	585.009	3.629	30	40	KHEB	biogenic
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc(Br)c2)cc1	20281818	FPBUKQCBFISLJI-HSZRJFAPSA-N	528.447	3.720	30	40	KHEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2c(C)cc(C)cc21	100910117	ULSFILLBBUATGX-FVDSYPCUSA-N	505.625	3.512	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313306	SMOQIYKLZQGYDU-DBPDSBIXSA-N	546.509	3.582	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	110372680	GZWFVJLLJHEPND-FUFNRSNVSA-N	591.686	3.895	30	40	KHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)cc1	408954101	PFISIDQZYDGXCG-HNSSEULUSA-N	633.702	3.791	30	40	KHEB	
N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	6150909	KGBVWIBSJREALX-QFIPXVFZSA-N	524.556	3.748	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)cc1	8790577	MHSLAGSWIHPPLW-JYCKYTPVSA-N	512.518	3.984	30	40	KHEB	biogenic
O=C(O)COc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1	12581865	JOCPHPQXXPFPSK-FSJBWODESA-N	504.908	3.958	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(OC)c1OC	20219793	FCMKZWLMTRLIRJ-DEOSSOPVSA-N	506.603	3.970	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)c(OC)c1	20326502	RNDMPUSDMHBSLT-RUZDIDTESA-N	510.587	3.785	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	38139793	ZBFKUUHMLDRHPD-NSYGIPOTSA-N	533.581	3.901	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101312195	UTWDKLILACADJJ-ZBNOBOGQSA-N	529.684	3.732	30	40	KHEB	
COc1ccc(-n2nc3c(=O)n(/N=C/c4ccccc4OC)c(-c4ccccc4OC)cc3c(C#N)c2=O)cc1	101461339	KECSSPWGOKTOJP-KCSSXMTESA-N	533.544	3.994	30	40	KHEB	
CC(C)(C)OC(=O)CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	203085796	TUXJIYSGLYYEHH-JOCHJYFZSA-N	522.554	3.623	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc(OC)c1OC	408815056	RJWKRKCIFLJRGA-FHMSYZJOSA-N	596.665	3.802	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O	409285603	XSIWSMHECPXNLX-UHFFFAOYSA-N	522.197	3.791	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	101151242	KJVHHTJHINZKCK-MOPHLQQOSA-N	530.447	3.523	30	40	KHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CCCN3CCCC3=O)C2=O)c([N+](=O)[O-])c1	102931927	CBPHPGKRZNTYHZ-JMSHBIQUSA-N	525.587	3.576	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	109023538	NPAOQMXGXMACGY-UHFFFAOYSA-N	530.994	3.738	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccccc1F	408945545	HSXGPNAGIKMXQZ-BVTFRONHSA-N	592.624	3.925	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	409033381	LCZJRGDPJWZUFX-ASZHOJRSSA-N	716.563	3.984	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408951100	LEPPQAOMKYDFCL-AWNIVKPZSA-N	548.143	3.619	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	408957236	SMEHPONSFMAZID-DBNGTPQOSA-N	619.631	3.694	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(F)cc2)o1	408958318	VOIXGBHSXQRGPP-MSNSGGQWSA-N	552.559	3.606	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029656	OHNBILWEQFOMKM-NDQHRKBISA-N	585.587	3.688	30	40	KHEB	
CCOc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)c3ccc(NC(=O)CC#N)cc3)cc2)cc1	12878089	XEUHZOUOUOKIRY-UHFFFAOYSA-N	500.511	3.985	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1	101062516	JDHQHZYNDDVCMD-NHFXJNLRSA-N	505.796	3.856	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101313300	SMOQIYKLZQGYDU-IWAOJGAVSA-N	546.509	3.582	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918668	ZBWAKFNKDRNXJH-SVVJPJBNSA-N	548.680	3.989	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	408813492	QMJNQUCMQYPBLK-OVCLIPMQSA-N	502.277	3.597	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408905474	ANTPHDXCHYCCLG-OGRZUZBBSA-N	577.659	3.507	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408940601	CDPCTCBPIBKSBT-FHHGEURRSA-N	728.391	3.674	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409280715	JSMLNXPUWSMZFS-CQSZACIVSA-N	502.365	3.943	30	40	KHEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	1081801608	AEBKDQAETKEGRC-DOUQRPAJSA-N	510.502	3.721	30	40	KHEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC1=N[C@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C	1101572	ARJBPJRGMOTCAN-RRPNLBNLSA-N	590.677	3.994	30	40	KHEB	
C#CCOc1c(I)cc(I)cc1/C=c1/sc2nc3ccccc3n2c1=O	6013657	JKDISJYNVKNUMW-CXUHLZMHSA-N	584.176	3.678	30	40	KHEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	57063734	PZCLQCCYEKJMTO-AREMUKBSSA-N	520.637	3.927	30	40	KHEB	
CCCCCCCCC(=O)N1CCN(CCNc2cc3n(c(=O)n2)CCc2cc(OC)c(OC)cc2-3)CC1	70692256	VAURWTCRVWPRET-UHFFFAOYSA-N	525.694	3.790	30	40	KHEB	biogenic
CCCCCCCCCCN[C@H]1C[C@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	82175178	DOGXVRNDXNVZFB-YIYJJOQWSA-N	685.811	3.565	30	40	KHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	97957227	ROPSHQREANQUJF-HSZRJFAPSA-N	525.524	3.673	30	40	KHEB	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@]12OC(C)(C)O[C@H]32	100359547	BUIOICHSTAZKPY-BJIKFEHCSA-N	532.630	3.663	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	150339532	ANZJBCHSOXCCRQ-YJSZKBLLSA-N	738.300	3.834	30	40	KHEB	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408905473	ANTPHDXCHYCCLG-ASSGYOTOSA-N	577.659	3.507	30	40	KHEB	
C=CCc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409293446	YNXMALUMDJBFFK-UHFFFAOYSA-N	527.419	3.940	30	40	KHEB	
O=C1OC2(CCCCC2)OC(O)=C1[C@H]1C(=O)C(Br)=C[C@H]1N1CCN(c2ccccc2)CC1	8385679	RLFVQRWTJKOELN-MOPGFXCFSA-N	503.393	3.658	30	40	KHEB	
Cc1c(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cccc1[N+](=O)[O-]	9157999	QLZUPWDUECTEBB-BGABXYSRSA-N	514.542	3.602	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1	9358944	XUNYTYSQRXQBEO-QHCPKHFHSA-N	500.617	3.675	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20100600	NEQPICKOHHMDPB-QHCPKHFHSA-N	500.979	3.745	30	40	KHEB	
COc1ccc(C(=O)C[n+]2nc(-c3n[n+](CC(=O)c4ccc(OC)cc4)c4n3CCCCC4)n3c2CCCCC3)cc1	102626386	LOAZMUWRTRDDNG-UHFFFAOYSA-N	570.694	3.557	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C	102859445	OEJDXPKDULBPBP-KQAPWQHSSA-N	537.657	3.860	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	9329232	XHLOGQGIOJIHPY-MPBGBICISA-N	518.360	3.711	30	40	KHEB	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	13138821	LRUMHJWUSZOFLY-CYSRKNPXSA-N	505.040	3.992	30	40	KHEB	
C#CCOc1c(I)cc(/C=N/Nc2nc(C)cc(COC)c2C#N)cc1OCC	23382560	AVFCGCDPCCLPDL-WYMPLXKRSA-N	504.328	3.869	30	40	KHEB	
CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(/c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C	95713108	VWUBLPRLXIMEGH-ROMHNNFLSA-N	756.827	3.797	30	40	KHEB	
COc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C(=S)N1CN(Cc3ccco3)CN=C12	97957246	MCDIRFIZOXXFAR-VCTRFXNDSA-N	526.622	3.973	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)c1C	102927277	GJFURLBVPPEKFT-BUANBSPESA-N	506.559	3.525	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=c1/scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C\c1ccc2c(c1)OCO2	102959970	IAZSUBRFXMGTMH-DXULCCDYSA-N	591.671	3.950	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C	408956789	RVEBEQVSGFLGNM-XNEOADJKSA-N	575.666	3.923	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639285	BGKADBMEZKDINX-HKKHXYRBSA-N	508.449	3.510	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939663	DAGDKBZJUOWHHN-CPJLOUKISA-N	538.553	3.869	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	100724042	QHRBSIMVKQICJU-QCHPHUCNSA-N	528.989	3.774	30	40	KHEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)cc2)c1	102695072	XMSDENNNMRAGPD-ONQGDUAMSA-N	513.594	3.723	30	40	KHEB	
CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1OC	102922492	YLNVFVVSNIDEBA-SCWWFSKWSA-N	523.384	3.946	30	40	KHEB	
N#Cc1ccccc1OCC(=O)Nc1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N1CCOCC1	102996350	FAEQPDYPFDKBNK-UHFFFAOYSA-N	527.002	3.867	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	105668651	ZVARYNUJDAHGIS-VUTHCHCSSA-N	576.614	3.671	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533921	UOYVQDADFDNDIO-GPKDFZOWSA-N	593.677	3.897	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Cl)c1	409324688	UWDAYJGEOLCRFJ-UHFFFAOYSA-N	547.837	3.885	30	40	KHEB	
COC(=O)COc1cccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)c1	604404321	FBLRPRBBFIAWRV-WUUZEJJNSA-N	612.031	3.920	30	40	KHEB	biogenic
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	1531382835	OFBGMVDKNLZXOA-CCVNUDIWSA-N	521.371	3.971	30	40	KHEB	
COCCn1c(C)cc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1C	14359923	SOMHQZVSPLMBJT-ZVHZXABRSA-N	515.548	3.605	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	38139789	ZBFKUUHMLDRHPD-CRICUBBOSA-N	533.581	3.901	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1	102985476	XANQJQKPRQLYIN-CLCOLTQESA-N	534.547	3.537	30	40	KHEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]12C	257414849	FGZLCLGKDVEDKX-LJUXTPJPSA-N	502.604	3.596	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(I)c1OCC	408956723	RRGQYLJHRUVDIR-MRNXNEAZSA-N	672.904	3.864	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(F)c2)cnn1-c1ccccc1	9122979	SAARZPNIHZHFNF-VWLOTQADSA-N	504.562	3.620	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101305926	XDDUTOXDQMEBNQ-QKGRYLSMSA-N	529.684	3.732	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315588	SXUDOFQEJDRYGM-UYXJIRMZSA-N	561.701	3.601	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C	102719359	OXSIFAFGJGBHHU-HOGKFDNTSA-N	515.404	3.520	30	40	KHEB	
COc1ccc(C(=O)Oc2c(Br)cc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	408890093	NPOSJZQMTUECDW-ZVHZXABRSA-N	519.373	3.998	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OC)c(I)c1	408953576	OQIDWMFVRYKCFF-WRWQHVCMSA-N	703.328	3.583	30	40	KHEB	
CN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(I)c2)C1=O	409189698	ROEYLRDZEPWWPQ-LZYBPNLTSA-N	585.139	3.869	30	40	KHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837030	GYRQDBKQKRTUBV-DCFHFQCYSA-N	518.610	3.875	30	40	KHEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317797	KMMIKCSWHXSBNX-FBILQTODSA-N	546.839	3.789	30	40	KHEB	
O[C@@H]1[C@H](O)O[C@@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H]1O	253617535	TYDXCIWPCNLGFD-VRGHQRLXSA-N	640.283	3.593	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1F	408948450	KHALDXKOZOSRNW-VWKYXUFQSA-N	622.650	3.934	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)c(OC)c1	408979664	RPAAFJNNECGVLZ-USDTVRPUSA-N	596.665	3.802	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)N3CCCc4ccccc43)C[C@H]1C)C2=O	604404273	AUTSAIOCNRVDIV-RXAIFQJESA-N	510.974	3.733	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c(OC)c1	1531217834	URYWWJZQFALOBR-XHCMJAMOSA-N	502.365	3.943	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9460759	QHULCELAQVLBNM-CZNAVJSXSA-N	508.615	3.874	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97970515	BONBXOMOHCRZIC-MUUNZHRXSA-N	566.651	3.946	30	40	KHEB	
CCCCCCCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(S(N)(=O)=O)cc2)cc1	100225049	HSCCQCLAKMCNOG-UHFFFAOYSA-N	548.669	3.503	30	40	KHEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299529	RINRDQNTYZPZEN-IBTQGSSYSA-N	541.695	3.612	30	40	KHEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3C)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102961017	UWDBQFSHVVMEFM-ZKZPFDSASA-N	525.631	3.894	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408810734	PYMDGKNIQKROLH-UXAZKMGBSA-N	539.588	3.977	30	40	KHEB	
CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CCOC)C2=O)ccc1OCC(=O)OC	408931301	JTCCHYXKUHRJLE-GZAOZUBMSA-N	500.573	3.896	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	409000323	XTWRTLNAXLOJGV-MQXJPVLKSA-N	510.974	3.891	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OCc3nccn3C)cc1)C2=O	604404451	HGKSVMGXFTYOTM-KVCQHZKUSA-N	674.110	3.502	30	40	KHEB	biogenic
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9374977	SHLIXZRJMUJMDN-NKHPTUSLSA-N	506.599	3.553	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20219512	XLBZWORDSKSIKO-HSZRJFAPSA-N	524.570	3.997	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)ccc1OC	20219795	SNGUKDRIXFGGGT-VWLOTQADSA-N	506.603	3.970	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br	33673597	MYGMDXLQIZRDEE-RTXGADQUSA-N	522.392	3.642	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	97954713	ARSAIQCOMPMBOK-HSZRJFAPSA-N	539.430	3.706	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97956980	NOFNZASNKBBXCH-AREMUKBSSA-N	572.630	3.939	30	40	KHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br	101311161	YIAWTSDBNFAALZ-IKXRYLQMSA-N	505.456	3.648	30	40	KHEB	
COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1	408719066	ANMUZAHVFFCBKH-MIXAMLLLSA-N	556.583	3.816	30	40	KHEB	
COC(=O)COc1cc(Br)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	408794817	TULBJOUGFUFPJQ-UVKGJPJRSA-N	535.372	3.942	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408923203	PADLEDHZIDOXHP-ZDQFFALBSA-N	518.660	3.921	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408923520	FSFFQUBTHGLMIC-OXWVMCNISA-N	552.656	3.920	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	408924117	QGUSDOPMCRBOKD-IGSWSUAKSA-N	567.461	3.581	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	408957940	UUTJXVLYCBATSB-DKDPXWANSA-N	619.631	3.694	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409356818	NZOMURLTDLXYGJ-UHFFFAOYSA-N	523.615	3.699	30	40	KHEB	
CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531139143	QJBGYHNCYNFAKD-RAWMCFOBSA-N	546.378	3.510	30	40	KHEB	
CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	12878622	AFJXYTWZLFQIML-NWKPLQHUSA-N	504.668	3.661	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	36037537	JYEVLAIIFGOVMB-ARBPTSGCSA-N	527.595	3.708	30	40	KHEB	
N#C[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	61868502	XCKJRFGKHDFQQR-QHCPKHFHSA-N	520.593	3.604	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	100255365	KNZPEPMMZFKWEN-RUZDIDTESA-N	547.516	3.948	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1F	409356107	FKFKMGPUYOOBCT-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
O=C(O)c1cccc(COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])c1	409359989	OOIZBGNPXCVPSY-UHFFFAOYSA-N	539.298	3.932	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4C#N)c(OC)c3)C2=O)o1	409401261	RVUYRWUXWXOCCB-JMIUGGIZSA-N	517.494	3.627	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1	1547139039	ZGWNJKVXWUJOGQ-ZUIFZQIVSA-N	592.992	3.656	30	40	KHEB	biogenic
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20149968	IXYOQFVEUODYEY-RUZDIDTESA-N	506.555	3.751	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCc3ccccc3)cc2)c1	98047936	NILMKXDONFBHKK-PMERELPUSA-N	619.740	3.817	30	40	KHEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100936988	MGQKUUKFEHEFKE-OQVVZTPMSA-N	518.457	3.581	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	103012384	PBJHFGIUVIGZED-QPTUXGOLSA-N	527.552	3.968	30	40	KHEB	
COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	253500721	JYWRCSAWBUAIFO-JYNRZFJFSA-N	500.588	3.833	30	40	KHEB	biogenic,in-vitro
O=C(/C=C(\O[Sn]O/C(=C/C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	299888236	BCJZLQBNRGOBSY-OZOHXUEYSA-L	532.809	3.709	30	40	KHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccccc1I	408531552	HBPFAQPODOZWHR-GFCCVEGCSA-N	501.202	3.912	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3c(C)cccn3c2=O)SC1=S	1449956	YJSGXFFMDQWPOE-PGMHBOJBSA-N	521.643	3.856	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	8438643	PGTHUSBBNJWIFP-SJJVXOANSA-N	534.634	3.770	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1	8895559	HKHDWGJMJHHCJK-MRJHHRETSA-N	503.393	3.840	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	9329347	XKWPQBHSQMKKEJ-SFHVURJKSA-N	509.496	3.938	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19857957	JYEVLAIIFGOVMB-YDFBLROQSA-N	527.595	3.708	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	85907194	LIJRFLZASLDFJY-DFLRTZENSA-N	543.705	3.869	30	40	KHEB	
COc1ccc(C/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	118920395	XSSDYVBLIAUMQJ-JFOPJNCISA-N	553.696	3.988	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	408901807	CQZXMJVCMVZDCY-CXUHLZMHSA-N	552.365	3.831	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccccc1F	408945548	HSXGPNAGIKMXQZ-KJKYMQMDSA-N	592.624	3.925	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408950637	UBGFGVTYLOVIOZ-RWTNITNYSA-N	541.025	3.644	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408951731	NIRBBOQOJQMFJC-SLAATXNZSA-N	775.391	3.516	30	40	KHEB	
COc1cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1	409198698	JWNIXVXRTPSKDO-RDRPBHBLSA-N	556.583	3.816	30	40	KHEB	
C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1	2643246	VOMKEYGOTVHASI-CYBMUJFWSA-N	529.562	3.614	30	40	KHEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20461349	UPADIAVVVKBLES-LJAQVGFWSA-N	503.599	3.692	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br	20609383	MYGMDXLQIZRDEE-WLJAHRKQSA-N	522.392	3.642	30	40	KHEB	
COc1ccc(CC/N=c2/scc(-c3ccc(O)c(C(N)=O)c3)n2/N=C/c2ccc3c(c2)OCCO3)cc1OC	102960864	LROWIGWAHRLIPG-SYNAIYEKSA-N	560.632	3.835	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408820888	AEWWDGWBFIRBET-VVNKCDPRSA-N	657.539	3.607	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S	408901913	IURAPHVIWWPDBI-LICLKQGHSA-N	517.966	3.708	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cccs1	408916373	WUDTXVOFABBQGX-BDPRQDHOSA-N	527.627	3.899	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	408950675	MMGIOAZBFBPGLR-IVXWIHHPSA-N	593.593	3.684	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1OC	408955962	RBRGXDUGYXKOBW-NCXTUDGVSA-N	703.328	3.583	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC	408959428	ZPOMQKPBMDMOER-KNCRFGIJSA-N	567.426	3.523	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O	409017533	RYKUBXKPBCHMEK-XKGHIZKOSA-N	608.713	3.665	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409351597	WZNYCMNTCLYBLH-UHFFFAOYSA-N	511.579	3.829	30	40	KHEB	
O=C1Nc2ccccc2/C1=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(c2ccccc2)CC1	59489830	QNVUJDIDBKDFLS-UHFFFAOYSA-N	505.556	3.931	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O	98047219	WGGNHQNZSFAMDJ-AREMUKBSSA-N	572.680	3.970	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1	408957656	UBPBOTKXVOTTSO-PJEGCRLUSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1	409307453	UXKWHBFCPCVUTB-UHFFFAOYSA-N	608.287	3.748	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391027	XNKLPLFBWCNMJK-ONQGDUAMSA-N	565.651	3.863	30	40	KHEB	
COC(=O)c1ccc(C(=O)OC)c(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c1	604405995	WOCHKXARTQWIFI-RYZVSIALSA-N	529.929	3.849	30	40	KHEB	biogenic
C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](OC)[C@@H]5O)[C@H](C)O4)CC[C@]3(C)[C@H]12	1772588276	OHDJGUWKOIBIKY-QJSWCXLOSA-N	792.960	3.941	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCc1ccccc1	20206278	UBDAAPDHKFPDAI-JLFKZYKSSA-N	510.597	3.624	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C	102861009	NUYXEHPPJOSCPT-MOBKVPTQSA-N	515.404	3.520	30	40	KHEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@@H]12	118917042	FDZGGUZEWBKPAY-RUBIMYSMSA-N	574.711	3.578	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1	408843371	FCGVESVUVBZJAY-VLOXRPPESA-N	647.447	3.582	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4O)c(=O)n32)cc1	408849992	CLTNLMQLAFAUHJ-CMISJSSVSA-N	547.677	3.915	30	40	KHEB	
CN(C)c1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1	409303495	HOVZOOHDHKVDMU-UHFFFAOYSA-N	551.603	3.996	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OC	1531234070	GLCCUOHWMLVEIY-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cn(CC(=O)NCc5ccco5)c5ccccc45)c(=O)n32)c(OC)c1	6461707	HASPQJJGSDBGGJ-CQZYKPRISA-N	610.692	3.706	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8452204	LZVDKQFKHRWIAU-ZMIGGIFCSA-N	564.660	3.648	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1	98047215	WXEWCIDFWDUQFC-XMMPIXPASA-N	557.625	3.774	30	40	KHEB	
CC(C)CC(=O)OC1=C(OC(=O)CC(C)C)C(=O)C(OC(=O)CC(C)C)=C(OC(=O)CC(C)C)C1=O	100233945	WHKQXYKMUPBFEY-UHFFFAOYSA-N	508.564	3.919	30	40	KHEB	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)C(=O)C2)cc1OC	100424863	LTFQTZXERMTFSM-UHFFFAOYSA-N	541.048	3.696	30	40	KHEB	
O=C(NCCO)[C@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	103592179	LENQWYBQXKARDJ-UJURSFKZSA-N	539.138	3.968	30	40	KHEB	
CCC(=O)O[C@@H]1/C=C\C=C/C[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H]1C	255990953	NVBREHSOJSEKBQ-HISJRGFUSA-N	884.070	3.974	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2C#N)c1	408944585	GUORPYILICMPEC-LYJQGQSASA-N	599.644	3.658	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)cc2C)o1	408951346	NCOGLDSUCYOZOQ-QNQDTQLZSA-N	606.632	3.562	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409001582	WPZOIABKHPPXRM-GVMLUORFSA-N	534.634	3.640	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1	409081062	GCFFRYJJNGPZEL-IAOUMNOZSA-N	566.639	3.793	30	40	KHEB	
N#CC1(NC(=O)COC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)CCCCC1	13098603	NIPBODFIECRFIO-UHFFFAOYSA-N	515.595	3.512	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc([N+](=O)[O-])c1	20149707	FHUHYMNLHGCUMG-QFIPXVFZSA-N	512.563	3.637	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	20190398	VNCYSQOIBUCSSL-OAJKGFPOSA-N	533.643	3.622	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	100255787	DJVXJUCJUUZLDN-VWLOTQADSA-N	545.500	3.702	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1	102983366	WRPPAXCJDWBREX-UHFFFAOYSA-N	546.359	3.935	30	40	KHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(N2CCOCC2)cc1	408929559	KWQKHMDXUZUPGE-DMDNQVQLSA-N	579.416	3.825	30	40	KHEB	
C=CCOc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952912	OHLQEVWNVNORPJ-YTZGOHALSA-N	574.634	3.925	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(I)c1	409307096	QYRDQTIRMVPVNA-UHFFFAOYSA-N	737.130	3.796	30	40	KHEB	
CC(C)OC(=O)COc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409356044	DSRGMCBMJMVHRY-UHFFFAOYSA-N	633.180	3.524	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(C)c(C)c1)C2=O	524729490	VQUQWALEMSMBAX-ZPVKQDHOSA-N	592.048	3.806	30	40	KHEB	biogenic
C=C1C(=O)[C@@]23[C@H]4[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C	95100270	OIXLIHYKMPAROR-PIGFIUNYSA-N	532.630	3.663	30	40	KHEB	
O=C(NCCCCCCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCCCCO	102055246	HFEGGNWKSZKFFP-UHFFFAOYSA-N	538.423	3.501	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257198641	FFCDTGWYWBXBEK-UJXGNQSTSA-N	638.802	3.900	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408812130	LKUCIEGYXUBEFU-CXUHLZMHSA-N	516.304	3.987	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(C)=O)c2)c1C	408945346	HKKGXCQBTCYVMR-DTJLTPKNSA-N	603.676	3.817	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O	409280941	CGJYONFGYWXBFR-UHFFFAOYSA-N	542.615	3.884	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Cl)cc2[N+](=O)[O-])cc1	409363791	IWRFYLVPDRAOMK-UHFFFAOYSA-N	507.890	3.872	30	40	KHEB	
COc1ccc(OCCN(C)C(=O)c2csc(Nc3cc([C@H]4CCCN(CC#N)C4)nc(C)n3)n2)cc1	585294614	SHSRAFGCZBXROZ-IBGZPJMESA-N	521.647	3.848	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@H]1CCCO1	12542061	UTVBXKBTGYVPTE-KOZWZJSQSA-N	511.600	3.976	30	40	KHEB	
S=C(NCCN1CCOCC1)N/N=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1	12622571	DSIKRPITLGWLKU-TWKHWXDSSA-N	504.656	3.975	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311257	IMNKVAJCHXAGOF-XJGHBGDUSA-N	519.483	3.894	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102895430	QKOGREZJLPCIKY-UHABRVIFSA-N	518.360	3.555	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1	408834654	WTASEMZFAVXVEL-OGRZUZBBSA-N	516.619	3.598	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409030426	DDWQBEFPCCFLHW-CWJUKMOQSA-N	636.723	3.582	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409391387	YNDHKRLRZKNICC-LSFVIGSVSA-N	565.626	3.978	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O	409410167	ZTNALCXCSVQZIT-TZHPCZLDSA-N	556.207	3.603	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)nc1C	1105742	CZDCMHOITSRTFM-LJQANCHMSA-N	510.499	3.931	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	8905322	YPHLCERYWPKNPP-GOSISDBHSA-N	509.496	3.938	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)c(OC)c1	20326495	RNDMPUSDMHBSLT-VWLOTQADSA-N	510.587	3.785	30	40	KHEB	
Cc1onc(-c2ccccc2Cl)c1C(=O)Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	101087863	XSFYPIKWYILADI-FDAWAROLSA-N	605.055	3.827	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102881633	MUDLMOQOFJLZEE-JVZIKCOHSA-N	545.430	3.860	30	40	KHEB	
CCC(CC)N1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	102923829	QOWUCKROWUVYCM-GUMONVLZSA-N	574.725	3.865	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408801506	UETPPCFLFRWGCT-GZTJUZNOSA-N	529.343	3.866	30	40	KHEB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1OCC#N	408984205	PZYWHIFTOWWJOQ-AUWJEWJLSA-N	504.724	3.988	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409241199	JIYOGCHMSJWPLR-LICLKQGHSA-N	516.348	3.563	30	40	KHEB	
CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2/s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C	3258128	AELKTCXHGPVVRE-CZGJDVQLSA-N	556.600	3.623	30	40	KHEB	
N#C[C@@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61859380	OIKIQVPBIVSVPI-HSZRJFAPSA-N	520.593	3.604	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C	102880783	AXOIMWUTNUXZKW-ZZIWUOEGSA-N	536.585	3.534	30	40	KHEB	
CC1=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C(C)=C/C[C@@H](O)C[C@H]1CCCN1C(=N)N	257383916	BCOQUXPMOLQABB-SLWXGUNJSA-N	855.127	3.608	30	40	KHEB	biogenic,in-vitro
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2	408926235	LTPGIKNHSQBPHH-GBIJUZDQSA-N	564.619	3.676	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1	409319243	CNJLVSGEGIDVFF-ZDUSSCGKSA-N	518.364	3.863	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c(OC)c1	1531123927	JQNZXXIWCIMPOM-DHRITJCHSA-N	502.365	3.944	30	40	KHEB	
CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	1531347478	HRETXTJEMUSJCZ-SVLFYUKMSA-N	501.381	3.818	30	40	KHEB	
CC(C)(CNC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)C(=O)O	8788995	DJELLPCXWOFHAT-QNZGHKGTSA-N	517.663	3.798	30	40	KHEB	biogenic
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315657	OYURGRYVAWMKQJ-CFCAOHIFSA-N	520.938	3.919	30	40	KHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	103301070	XPMLJPYBARZAKC-XKZIYDEJSA-N	505.377	3.675	30	40	KHEB	
CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@H]2C1=O	136450359	TWWQHCKLTXDWBD-LQDRFOCOSA-N	550.652	3.704	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408927652	RDZZHEIYCMBMPA-FQWZWQHVSA-N	564.619	3.676	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1OCC	409013917	OMILBOWEVMTSRB-WOJGMQOQSA-N	520.298	3.934	30	40	KHEB	
COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(CO)c1	524729553	YHHBPCHOMAFWKW-HNWGMOHISA-N	560.983	3.940	30	40	KHEB	biogenic
COc1cc([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547208638	ZLJIJBQPTOYVFR-UQKWLHRUSA-N	812.294	3.707	30	40	KHEB	biogenic
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1O	8399603	CMKODVTWKNHYQB-AGYYIJPOSA-N	510.309	3.937	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	9110486	PWZOIHFWGZVPGF-RUZDIDTESA-N	528.577	3.541	30	40	KHEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	13811131	FRBAXRPYISQFQY-JPDJKPDSSA-N	525.630	3.687	30	40	KHEB	
COc1cc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	20086008	BZYZUSHZLVZVJN-JBEBIEQOSA-N	522.558	3.745	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	100255783	DJVXJUCJUUZLDN-RUZDIDTESA-N	545.500	3.702	30	40	KHEB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Br)ccc21	100872530	RPAHXOKQKLNJHB-VYIQYICTSA-N	576.498	3.671	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c(C)c1	102927967	BYDGMONZBDYZRC-ZHHPLPSFSA-N	529.431	3.910	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc(Br)c1	408537258	UUKIUOOXZLIRLF-CQSZACIVSA-N	512.101	3.655	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)c1	408766280	BITPKMPUEQHMGP-YNMQQHPQSA-N	566.639	3.793	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3cccc(C(=O)O)c3)cc2Br)C(=O)NC1=S	408902119	KJECTQZRRBLOEH-LICLKQGHSA-N	545.411	3.938	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408920012	GGKKRZFDZGTPCI-ZDQFFALBSA-N	537.037	3.862	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccccc2)c1C	408942065	DJXDLJLLBHBVNU-YFIDANDQSA-N	561.639	3.615	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408951549	ULLOMCKNURAFSJ-NIXSXDNJSA-N	564.660	3.779	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1Br	409075144	VGGSDQZSUQHTLY-TVNQGELYSA-N	503.168	3.821	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	409323597	ONXMGHYPJOVMFL-SFHVURJKSA-N	570.488	3.858	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(F)c(Cl)c1)C2=O	524731909	OTXYOYYKJCGPIG-INFYLKHNSA-N	616.429	3.982	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	1531311887	HWWWBVWYXYQFHZ-LITAXMHPSA-N	503.309	3.754	30	40	KHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O	3309676	MZSFUYCZPGGDGM-UHFFFAOYSA-N	537.619	3.567	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	9089216	IPCZYEYHLGEJEN-QHCPKHFHSA-N	514.644	3.849	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3[C@H](C)Cc2ccc3c(c2)OCO3)cc1OC	36083528	YWFZGWVMNHGDQW-OOGSEDQNSA-N	503.559	3.852	30	40	KHEB	
CCOCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(=O)Nc1ccccc1Cl	102963195	VQEPTNGFWFGSOW-BFKYXJSMSA-N	564.010	3.742	30	40	KHEB	
CCc1ccc(-n2c(=O)/c(=C/c3ccc(OC)c(OC)c3OC)s/c2=C(\C#N)C(=O)Nc2cccc(OC)c2)cc1	102963493	KFRFRAPJWCEVRV-WQGBCKKLSA-N	571.655	3.638	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408983666	GYUTUWHQJHVIHM-OQTDNQPYSA-N	520.610	3.948	30	40	KHEB	
CC(=O)O[C@H](C[C@H](C)[C@@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]12C)[C@H]1OC1(C)C	2060990610	IHEJMZHKJYHVFF-PXBKQMEXSA-N	662.861	3.535	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	100255802	SWRHPUQGCCRWAW-VWLOTQADSA-N	547.516	3.948	30	40	KHEB	
CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@@H]2C1=O	100544432	TWWQHCKLTXDWBD-YZRBWWMNSA-N	550.652	3.704	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102931182	HRRHUVAXCPENJA-SBXHHDGASA-N	509.559	3.528	30	40	KHEB	
O=C(NCCO)[C@@](F)(OC(F)(F)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	103592182	LENQWYBQXKARDJ-INEUFUBQSA-N	539.138	3.968	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565139	HWMLILMNJJUCKR-PYTYSOFPSA-N	526.387	3.914	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2)cc1	408947378	JCDNCYBPGHGVKF-GGIIRPMHSA-N	646.697	3.963	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1	409408573	YNJSMKNGDMDUBX-WOAINMAKSA-N	542.361	3.755	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	1531234483	ZJCAHADWVQJVBB-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219612	UYQBIOWXZGDIGK-VWLOTQADSA-N	510.587	3.785	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC	96335857	WRHDZCCOZWNVBX-HSZRJFAPSA-N	504.495	3.615	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1	113561757	RUQIBCYSMAPPED-QFIPXVFZSA-N	532.534	3.882	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	408825194	JHKYGHQUDBHXTQ-NTUHNPAUSA-N	549.761	3.807	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	9044599	NMFSXJINGGVEQR-HOGKFDNTSA-N	500.979	3.501	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9046795	XFETUGPMYCQLPK-SBXHHDGASA-N	515.006	3.891	30	40	KHEB	
N#Cc1c([C@](C#N)(c2ccccc2)N2CCOCC2)cccc1[C@](C#N)(c1ccccc1)N1CCOCC1	12338654	CJMNYHNNOKUKSG-CONSDPRKSA-N	503.606	3.757	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15952855	OYYUMQNPOFFYMP-DCFHFQCYSA-N	518.610	3.875	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)c(O)c1	20309557	JHQFYWJNBOFOSA-NRFANRHFSA-N	507.370	3.618	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CC)c2ccccc23)cc1C	24193084	BNYUDKILSAPDOV-GDLZYMKVSA-N	503.599	3.611	30	40	KHEB	
C=CC(=C)CC[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O	35464963	BEFBCLTWLOLKAQ-SWTCJCBESA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O	247853099	BEFBCLTWLOLKAQ-YIEUVMDCSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
O=C(/C=C(/O[Sn]O/C(=C/C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	299888235	BCJZLQBNRGOBSY-BUOKYLHBSA-L	532.809	3.709	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408807154	CGNLXMMONYEPRM-FOOJEKODSA-N	537.037	3.862	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1OC	409150141	AKSSKVBXNSEZHM-GPXFKDMMSA-N	553.637	3.733	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(C=Nn3c(O)nc4ccccc4c3=O)cc(Br)cc2[N+](=O)[O-])cc1	409355614	CRCQATFLJSFCSJ-UHFFFAOYSA-N	552.341	3.981	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	8441405	PHYBJCDXCMOAAP-YOQPTCTGSA-N	509.555	3.793	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC=C)cc2)cc1	9175940	OXMPTMGSFFNKQJ-CJJGVWJISA-N	504.583	3.570	30	40	KHEB	
C[C@H](Sc1ncccc1C(=O)O[C@H](C)C(=O)NC1(C#N)CCCCC1)C(=O)NC1(C#N)CCCCC1	13095554	CLKZHIWZCFCXJR-MOPGFXCFSA-N	511.648	3.793	30	40	KHEB	
COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1	98046117	OCAFNVOENIYUKJ-LJQANCHMSA-N	545.415	3.578	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1	102541247	RYCGZARPNXFTOI-HOGKFDNTSA-N	509.404	3.927	30	40	KHEB	
C=CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)S(=O)(=O)c1ccccc1C(F)(F)F	103063141	GCYMEBNNHCPWDB-UHFFFAOYSA-N	545.605	3.695	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918761	VYRFMNAIRGMYOQ-HGZHUFGTSA-N	569.655	3.894	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O	254706978	JCBLMOFMLCIDKU-JAGQQNJCSA-N	737.799	3.850	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2C#N)c1	408944582	GUORPYILICMPEC-LNVJTYIDSA-N	599.644	3.658	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(I)c1	408948466	KHWVVFSQOGEXQV-XMJORCLOSA-N	717.355	3.973	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409019284	WHMAUSQKDSRXIN-NTWBUQQASA-N	608.713	3.665	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)c(OC)c1	20150152	JOXBRXPJWVMFEG-DEOSSOPVSA-N	527.618	3.746	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CC=C)c2ccccc23)cc1C	24193087	CMBFFSABGGRUDF-SSEXGKCCSA-N	515.610	3.777	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccncc2)cc(OC)c1OC	96335858	WRHDZCCOZWNVBX-QHCPKHFHSA-N	504.495	3.615	30	40	KHEB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	253387416	IXFPJGBNCFXKPI-QTGUXCJGSA-N	650.762	3.928	30	40	KHEB	biogenic,in-vitro
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)c1	408770863	BOQBVRISVYAXJD-WHNPURCTSA-N	536.613	3.785	30	40	KHEB	
O=C(COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1	409408830	ZNGXJQQDHDQRSN-UHFFFAOYSA-N	547.955	3.745	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	1531303339	CEEDJYMOFBMNSW-JZNDDVEWSA-N	572.416	3.701	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cccc(OC)c1OC	8836935	MWTFAJRPFKUCGQ-ZZIWUOEGSA-N	506.603	3.814	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	9694846	ABKMXSWQNXPYSY-UHFFFAOYSA-N	510.591	3.807	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\C2CC2)ccc1OCC(=O)N1CCOCC1	14360239	YFSYWXDAFJPJHC-HYINGMNUSA-N	510.591	3.547	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2cccc(Br)c2)CC1	44849420	PMKVJNPHNSOGNB-UHFFFAOYSA-N	520.449	3.545	30	40	KHEB	
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)c(Br)c(Br)c1OCC(N)=O	103254087	NZULNNQRGMMBOY-ODCIPOBUSA-N	516.146	3.829	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2	408775260	RTGJWQYTDQQERP-RBRLEXCSSA-N	535.625	3.895	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1	408987030	UVDJBLPATZYEEN-LJQANCHMSA-N	502.390	3.853	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC)cc1	408990038	VZXDOYKAOHLUEC-LMKKRCETSA-N	581.650	3.855	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409344555	HHRLYTQXYFCLFP-LLVKDONJSA-N	569.206	3.848	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409347209	NFNPGBMQEWCOAY-UHFFFAOYSA-N	516.967	3.695	30	40	KHEB	
CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)cc1	409384185	BUEQSRHIPAJXJY-STZFKDTASA-N	546.443	3.977	30	40	KHEB	
COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccnc1	524731159	LQIGIQQYBCVCQT-CIRKLDFFSA-N	501.919	3.834	30	40	KHEB	biogenic
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cc(C3CCN(CC#N)CC3)nc(C)n2)n1	585294325	POYIDKXYSAJGCH-UHFFFAOYSA-N	521.647	3.848	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2c(C)cc(C)cc2C)c1=O	8756797	ZWELSPGMKBKGRZ-UHFFFAOYSA-N	511.578	3.981	30	40	KHEB	
C[C@H](OC(=O)c1cccnc1S[C@H](C)C(=O)NC1(C#N)CCCCC1)C(=O)NC1(C#N)CCCCC1	13095557	CLKZHIWZCFCXJR-RBUKOAKNSA-N	511.648	3.793	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102569624	GDKVWSVUGBRGFL-NPJIAGGLSA-N	512.578	3.766	30	40	KHEB	
O=[N+]([O-])c1ccc(COc2ccc(/C=N\Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)cc2)cc1	408719174	JLYOQMXLOCGNEQ-VEILYXNESA-N	526.557	3.807	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1Br	408721010	IDOLAPDMOCEQTK-ZMOGYAJESA-N	502.348	3.808	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	408798368	DTANVVCRNZBURQ-LDADJPATSA-N	588.354	3.545	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408820887	AEWWDGWBFIRBET-PLQXQRLBSA-N	657.539	3.607	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2)c1	408947960	JYJNEEKWBIGBFI-HTMWMYCBSA-N	574.634	3.786	30	40	KHEB	
C=CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408949666	LRZUKQRQBISICU-OZORCGAZSA-N	776.366	3.981	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409096792	FASHNKJFQDODFO-RGFRMHDHSA-N	577.703	3.694	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(N4CCCS4(=O)=O)cc3)C[C@H]1C)C2=O	524729823	LAWRGFNVBNFYLL-PWECECGKSA-N	533.002	3.816	30	40	KHEB	biogenic
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCCO2	97968297	ZPZFMMFDEXZZOG-GDLZYMKVSA-N	556.615	3.947	30	40	KHEB	
CSc1ccc(C(=O)c2ccccc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1[N+](=O)[O-]	103041299	ZQFCFQAIZWMICY-UHFFFAOYSA-N	550.618	3.566	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	306120575	HEQJUHLPFNQGJM-ZNZIZOMTSA-N	578.799	3.639	30	40	KHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(I)c2)S/C1=N/c1ccc(C(=O)O)cc1	408798812	XEPMXOITRAKUJX-OZQNAZOOSA-N	538.319	3.687	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)NC1=S	408903770	YRTWSEXADQUGPF-CXUHLZMHSA-N	579.372	3.600	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc([N+](=O)[O-])c3OCC(=O)N3CCOCC3)cc12	409284263	SYEHDLGIDHGWCN-UHFFFAOYSA-N	583.557	3.846	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1	409403931	NRHDVTFOEHLEDE-UHFFFAOYSA-N	577.435	3.954	30	40	KHEB	
CC(C)c1nc2sc3c(c2c2nnc(SCC(=O)N=C4C=CC(=[S@](=O)(O)N(C)C)C=C4)n12)CCCC3	409416017	QJMCORNMSXVYTE-UHFFFAOYSA-N	544.728	3.933	30	40	KHEB	
COc1cc([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547203749	VKHBNENNTADGEG-IFFQGCRTSA-N	762.212	3.904	30	40	KHEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808660	JIHQBLLUOYESQC-JXUAUVQDSA-N	616.623	3.618	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9234538	SSFXLMOJJOYFCM-QHCPKHFHSA-N	522.602	3.507	30	40	KHEB	
COc1cc(C#N)c(NC(=S)N2CCN(c3cnn(-c4cccc(Cl)c4)c(=O)c3Cl)CC2)cc1OC	12951346	GYBXVBARKQCXFC-UHFFFAOYSA-N	545.452	3.947	30	40	KHEB	
CC(=O)/C(=C\NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)Nc1ccccc1C	17222335	NXMMTFTZGRYIOL-QGOAFFKASA-N	515.642	3.650	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1OC	32507622	VICTXJAODFUWFF-FQCZDGKXSA-N	515.440	3.855	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102510578	UAJKCPPWZGAEPN-NPJIAGGLSA-N	536.581	3.603	30	40	KHEB	
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1I	408887532	PBVCIJZUIXDJQL-VCHYOVAHSA-N	556.163	3.607	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	409204090	AVLBUCIHRGJTJA-CXUHLZMHSA-N	529.352	3.547	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409284283	TWRCLKVSNVKDJL-UHFFFAOYSA-N	522.743	3.590	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O	409287129	SLJGEUATMAMPQK-UHFFFAOYSA-N	525.153	3.584	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(C)c(C)c1)C2=O	524729489	VQUQWALEMSMBAX-VOAAZPLQSA-N	592.048	3.806	30	40	KHEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531224980	GUPHWMVYUNBJTB-JFLMPSFJSA-N	572.416	3.530	30	40	KHEB	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	118919093	YMUSWRDMHRSIMU-MSIMOFTPSA-N	563.691	3.766	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150384943	ITXYVYHAEBCKRG-CEVYIAARSA-N	682.791	3.742	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(C)cc2)s1	224466435	YZQVYHSUSKIIBI-UHFFFAOYSA-N	520.658	3.976	30	40	KHEB	
C#CCOc1c(I)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408942067	DKCGEZJACJTPRG-AJGOVQJNSA-N	727.350	3.586	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409334487	MDFSFKZQFGZMHA-KRWDZBQOSA-N	527.419	3.792	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(-c3ccc(Cl)cc3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5955303	XDMIRMVSJOWBEF-FMTGGWRCSA-N	591.038	3.974	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc(I)cc3)nc(N3CCOCC3)n2)cc1	8872827	RJYSDQLBFJYLGN-OEAKJJBVSA-N	515.359	3.811	30	40	KHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N2CCCC2=O)c1	12539908	YORAEWRNFKKCQG-UHFFFAOYSA-N	511.383	3.681	30	40	KHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934681	KIRCESJJXSXZFT-XDHUDOTRSA-N	501.539	3.662	30	40	KHEB	
CCCCOC(=O)c1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	97958618	FMIMFTJLZNXSQJ-ZTKZIYFRSA-N	534.617	3.813	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC(=O)OC	103844797	VGKBICRWHXKGAJ-KGENOOAVSA-N	552.580	3.829	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OCC	103852733	WBENKNCHMXXLRP-GXDHUFHOSA-N	550.349	3.672	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409088853	KTDMOUOEBGLHLJ-ITIZVALFSA-N	612.502	3.870	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409094563	FTFYVBMOZPXDEO-DNTJNYDQSA-N	596.119	3.587	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(C)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O	409184118	FHFZNUWKTGXTMN-OEAKJJBVSA-N	517.513	3.859	30	40	KHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(C[C@@H]4CCCO4)c3nc12	9281732	QIINOARAOLZTAA-VKHFSYIUSA-N	518.371	3.512	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	67284052	UBFGCJJWQOWZEC-LPLGYCIKSA-N	548.614	3.608	30	40	KHEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	98000016	OPESZMHDMOAQAE-XMMPIXPASA-N	550.619	3.613	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408819774	SXRGJBCSQORKRG-HDFSHUSISA-N	598.677	3.989	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2)cc1	408947376	JCDNCYBPGHGVKF-BXFIVHEPSA-N	646.697	3.963	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(Cl)c3c(c1)OCO3)C2=O	524730347	GFWCVFQQJKRNMD-RVTQWTDJSA-N	642.448	3.571	30	40	KHEB	biogenic
COc1cc([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1547208636	ZLJIJBQPTOYVFR-JYLVHXOZSA-N	812.294	3.707	30	40	KHEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	8915571	QXRHLMSOVRPNPI-XOYGFPHKSA-N	508.983	3.543	30	40	KHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NC[C@@H]3CCCO3)n(-c3ccccc3F)c2=O)cc1	97981923	SCPYVGYMHKVSNP-QYVGDRBDSA-N	605.695	3.998	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	100262788	PGTHUSBBNJWIFP-OCEWKHMESA-N	534.634	3.770	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302131	ASOUJWHSIIYCIC-KLAQZQFJSA-N	543.711	3.728	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	101312199	HXKFIAPBBQTMPK-SHZVTRLKSA-N	527.346	3.943	30	40	KHEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)N(CC(C)C)C1=O	102962572	FQJIHOWCOBTLRJ-AGHKFTSRSA-N	518.661	3.562	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2	110372475	XIAYEGGVKLYXFX-ABBNRAPFSA-N	546.645	3.606	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408925466	LCKKTOGNEZYOIG-SUAMDDGLSA-N	553.596	3.583	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409322666	LFEAHHLCZJJRQM-LBPRGKRZSA-N	503.309	3.754	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1cccc(F)c1	409360567	QFUGMWPRFSCVPA-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
CN(C[C@@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1	2685775	UZYMIKGSXDGGFC-QGZVFWFLSA-N	501.402	3.880	30	40	KHEB	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	101277639	TUJFAYMIRDJOGA-MOBKVPTQSA-N	576.583	3.978	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	102932180	LDQJFOAKGNOMSZ-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccccc1I	408531564	HBPFAQPODOZWHR-LBPRGKRZSA-N	501.202	3.912	30	40	KHEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)o1	409132398	XSRXDJBGGDJYPB-WQRHYEAKSA-N	524.418	3.954	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409304353	LAERANNWAIDMTM-VIFPVBQESA-N	554.151	3.872	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C	13751353	FOJGBRBIZZOAES-HSZRJFAPSA-N	530.021	3.762	30	40	KHEB	
CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2ccc(C(=O)ON3C(=O)CCC3=O)cc21	77319443	LVKNGXYHCROLAQ-UHFFFAOYSA-N	527.533	3.607	30	40	KHEB	in-vitro
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC#N	408925728	SLYQEWGBVKIVTM-LWUPDDLQSA-N	549.674	3.820	30	40	KHEB	
C#CCOc1c(I)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408942071	DKCGEZJACJTPRG-PAMIDSDESA-N	727.350	3.586	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)cc1Br	409297493	WUDXTEHIMPFYGN-UHFFFAOYSA-N	608.287	3.612	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409349626	RAAQFAYFWCPQBR-UHFFFAOYSA-N	589.505	3.904	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390834	WAFFRYFMCMHYBC-BHUPMCRJSA-N	591.645	3.567	30	40	KHEB	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccnc(Cl)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222375	LLPHKSOBTMHRJS-ORRJGVMRSA-N	533.094	3.894	30	40	KHEB	biogenic,in-vitro
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	8438642	PGTHUSBBNJWIFP-GTWFGUSFSA-N	534.634	3.770	30	40	KHEB	
C#CCOc1ccc(OC)cc1/C=c1/sc2n(c1=O)[C@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	97966017	ABTOYFPBSWHVMV-RYOBIWAXSA-N	538.625	3.972	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408937969	RHKFKRCGVDYCAK-TZPPZLRXSA-N	676.529	3.994	30	40	KHEB	
CCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)S/C1=N\c1ccc(OC)cc1	409011065	FRZYTGAQELAECB-JXKYSLRESA-N	511.600	3.565	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409305254	UIEMWUPQNFPHRI-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	409403989	OFBGMVDKNLZXOA-UHFFFAOYSA-N	521.371	3.971	30	40	KHEB	
Cc1ccnc(NS(=O)(=O)c2ccc(/N=C/C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1	5385080	MCPHQNUQIUXVKY-RDRPBHBLSA-N	526.578	3.899	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1OC	8837928	YYHTWONKXOOXOO-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cccc(I)c3)nc(N3CCOCC3)n2)cc1	8872823	PKJFHHBPHMACLH-OEAKJJBVSA-N	515.359	3.811	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1	9358941	XUNYTYSQRXQBEO-HSZRJFAPSA-N	500.617	3.675	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20190389	PVEXLLVMEXDXRJ-PRPYNDMISA-N	533.643	3.622	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	53307714	NQRYEEMPMZPJQD-QHCPKHFHSA-N	539.430	3.706	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	97952922	SBHKCPXQLNODSL-RUZDIDTESA-N	540.613	3.794	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	97981970	MMWHCMLLQZKBOL-IHMZUKPYSA-N	584.651	3.965	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	226845355	SMEGQQIPGZRGHD-OIZVHTBPSA-N	551.637	3.702	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1	408943159	FFLSSGDIKRRERX-VGPIUYNASA-N	613.023	3.819	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccc(F)cc1	408954970	PWCXWUMMQRBAHU-KJKYMQMDSA-N	592.624	3.925	30	40	KHEB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(Br)c1OCC#N	408985397	WRSSNAPCMJOTDG-AUWJEWJLSA-N	504.724	3.988	30	40	KHEB	
C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	409133894	QXDDKJLWGGFAAE-PXLXIMEGSA-N	518.566	3.895	30	40	KHEB	
COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)cc1	409380984	CNBOHGFIKGCJON-MOSHPQCFSA-N	532.416	3.587	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	8817563	KVBSKADZQCTHDN-DEOSSOPVSA-N	504.587	3.728	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	8837826	PTTMOQRVCLWTBX-QFIPXVFZSA-N	518.994	3.904	30	40	KHEB	
Cc1ccc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC(C)C)cc1[N+](=O)[O-]	9158815	HHSVUQSJHMKNIY-BGABXYSRSA-N	514.542	3.602	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9312840	CSNACBOZTUVUQC-FYPOKDMHSA-N	506.599	3.950	30	40	KHEB	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1	70705899	YSGDYEWVBINIQR-LBHPNHFGSA-N	553.700	3.545	30	40	KHEB	biogenic
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	70707984	FFCDTGWYWBXBEK-HGRPIFAOSA-N	638.802	3.900	30	40	KHEB	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	97956756	HXTBVSNWZMQEEJ-SANMLTNESA-N	542.604	3.931	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408943688	LTOSEGQCIUVGRF-RVEICJNFSA-N	598.077	3.770	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)cc1OC	6195189	RELPWZPBBGCJPW-AFUMVMLFSA-N	528.411	3.986	30	40	KHEB	
COc1cc(NS(=O)(=O)c2ccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)cc2)nc(OC)n1	8398480	RIBVZCRFXYFAIJ-UHFFFAOYSA-N	545.577	3.828	30	40	KHEB	
C[C@@H](OC(=O)c1cccnc1S[C@H](C)C(=O)NC1(C#N)CCCCC1)C(=O)NC1(C#N)CCCCC1	13095556	CLKZHIWZCFCXJR-RTBURBONSA-N	511.648	3.793	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1OC	32506599	HDOXNSPCMMVTSK-IJSGXKNNSA-N	515.440	3.855	30	40	KHEB	
CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102401831	ZYXNRCTVSCNDEL-CJJGVWJISA-N	506.599	3.725	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150363956	OHUNTOAZURMMNX-GBQNYCKYSA-N	640.754	3.627	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(N)=O	409294245	AQKHHOLVGZYWOX-UHFFFAOYSA-N	512.522	3.963	30	40	KHEB	
C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409352159	ZADGHERIKKENAR-UHFFFAOYSA-N	528.034	3.900	30	40	KHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCCN1CCOCC1	9122883	ZNWVIAIYRHXJCF-NXLSWJSLSA-N	506.555	3.594	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1	408986534	MSLURGDZUYFOAV-DWAVHZDUSA-N	551.624	3.847	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCC	409131608	JAPXQKMOIURVPT-MRXNPFEDSA-N	513.328	3.553	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(I)c1	409278637	FFNQETYASSOAQI-JTQLQIEISA-N	556.154	3.806	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@@H](C)C(=O)O	409305852	OHGJMADRKLQIBW-JTQLQIEISA-N	539.180	3.973	30	40	KHEB	
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1	6146940	IICKHUCEWOXTTE-SFTDATJTSA-N	550.387	3.557	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9123563	MDWCNPDMQAMNAL-ONQGDUAMSA-N	530.625	3.723	30	40	KHEB	
O=C(CSc1nnc2sc3ccccc3n12)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	33660012	RUANTBMNQMJQOE-UHFFFAOYSA-N	514.658	3.926	30	40	KHEB	
O=S(=O)(c1ccc(Cl)cc1)N(CCCO)C[C@H](O)CON=C1c2ccccc2-c2ccccc21	95117223	WBUDEYLKANSUDI-IBGZPJMESA-N	501.004	3.524	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	102538576	QOTMFSFQBPMQEW-IAMBOQNYSA-N	504.499	3.733	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	102713255	GUHXNMANVSENPC-SELCWUDQSA-N	509.496	3.781	30	40	KHEB	
COc1cc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)OC(C)C	408601547	KMFBRFBXQCDFAK-PKAZHMFMSA-N	511.627	3.637	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1cccs1	408769751	OLPBAPJKBPCJFE-DDYRAIOVSA-N	717.348	3.971	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1	408769841	PRCODIRRARXELF-PLQXQRLBSA-N	597.487	3.590	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409064200	CLXVOAXUSBFDOR-XQNSMLJCSA-N	576.583	3.644	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20262890	QINDJBGASUQLKH-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	100303658	CNXRZDXQAOJCEG-PQRKSKNISA-N	568.651	3.981	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102526791	PFWNBJLZWWCIRT-CZNAVJSXSA-N	524.614	3.555	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1	214640820	KNLYCKSFVWGZPY-CIAFOILYSA-N	572.437	3.803	30	40	KHEB	
Oc1c(Br)cc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1Br	408725857	IRGCWQGDVAAUIE-FSJBWODESA-N	549.227	3.550	30	40	KHEB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1	408920952	MCENWXQUIQCSKZ-DLBLZJNESA-N	519.648	3.811	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409280865	MJNVWIAQHRKRNH-ZDUSSCGKSA-N	547.362	3.851	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409315231	ICHFTBGDNVTLCL-QGZVFWFLSA-N	527.419	3.792	30	40	KHEB	
COc1cc(OCc2ccccc2)ccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)NCc2ccccc2)S1	16195910	SVADOKZIQGTDFW-FNLZXBKISA-N	502.596	3.902	30	40	KHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	20086006	BZYZUSHZLVZVJN-LFPIHBKWSA-N	522.558	3.745	30	40	KHEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	100988655	LGJPKAXSOLFKFQ-HVXMNXMMSA-N	502.939	3.602	30	40	KHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313788	KDJAVTGRXZVXHK-HGZLRSGXSA-N	518.610	3.719	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102538259	VOLGXOLWRYGLBX-JBCNATCCSA-N	503.368	3.732	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254131827	HWEBHJHXHLVOBR-YRPCKXEZSA-N	723.772	3.811	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](O/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263598188	HPSADZWJURTZBP-VYRJYYABSA-N	662.773	3.943	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O	409007393	PWLQTNDLKBMPNU-MOSHPQCFSA-N	511.552	3.719	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409301062	CQNHUYJYCDAYOI-UHFFFAOYSA-N	602.442	3.709	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	6079845	ORTFQCKGQOUGRB-FQEVSTJZSA-N	527.426	3.859	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219378	XDINNLJSRYIACI-DEOSSOPVSA-N	506.555	3.751	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=NN)c2cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc2-3)cc1	102415287	PLUQSOILEJFMHR-UHFFFAOYSA-N	564.645	3.997	30	40	KHEB	
O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	408725774	HNWQPWGWFZGKIZ-MTDXEUNCSA-N	526.557	3.807	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	408958833	WWKHREABLNWVKB-URYXAQPSSA-N	649.657	3.703	30	40	KHEB	
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1Br	409059219	VMALDORSMIWWHN-UYRXBGFRSA-N	515.385	3.617	30	40	KHEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	70672073	BNCPOOPUSRHSRB-YPAKRUIGSA-N	578.706	3.998	30	40	KHEB	biogenic
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972781	RYCJJXOVKCUVDA-QAYQYMSWSA-N	522.446	3.961	30	40	KHEB	
CCC(=O)O[C@@H]1/C=C\C=C/C[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@H]1C	255990956	NVBREHSOJSEKBQ-XJYRCEQFSA-N	884.070	3.974	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408927407	WPBGBBZJYBWJJS-SJJVXOANSA-N	534.634	3.770	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409095763	IRPABPBFLQQARN-OGRZUZBBSA-N	580.106	3.786	30	40	KHEB	
CCOC(=O)COc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OCC	409308051	VYFQIYMTBPMPPL-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@@H](C)COC	15912497	OMEIXGBCMPQNKA-IXJUYMRMSA-N	516.576	3.997	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)c(S(=O)(=O)N2CCOCC2)c1	33958147	ARLIQCJGXINLHO-MZOFLMDJSA-N	508.556	3.956	30	40	KHEB	
CC(C)C[C@H](NC(=O)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)C(=O)O	70692373	AITKVSVHJLXLNM-QYGCWDSGSA-N	559.700	3.757	30	40	KHEB	biogenic
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2cccc(OC)c2OC)nc1C	98046565	LIBHOQRHXRWPBT-HXUWFJFHSA-N	552.561	3.809	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC	102862523	JKUFCWGMZYBJNZ-MOBKVPTQSA-N	521.397	3.765	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1C#N	150348826	MZMPMLYVLFQJHY-FDAWAROLSA-N	655.497	3.660	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408822858	CFXQWDVWTXLGJB-IGSWSUAKSA-N	581.488	3.890	30	40	KHEB	
CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408944016	GAZWNOAOINJRLD-IRFUYVAMSA-N	635.512	3.767	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC)c2ccccc12	408947428	JGQFJZXOHFQGFX-LEHBDLCNSA-N	562.623	3.759	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409214072	XRBRVRIOZSOPKX-VCHYOVAHSA-N	516.323	3.530	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC(=O)OC(C)C	409405610	ICKGXNIYXZQHLI-MWDDYTRKSA-N	570.234	3.692	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9235560	LAARELDXKXELEU-NPJIAGGLSA-N	512.578	3.767	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(=O)OC)cc1	9312838	CSNACBOZTUVUQC-ONDFOOFZSA-N	506.599	3.950	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1	19900235	UVEANWYDOUDFKZ-ORDRXGECSA-N	532.732	3.557	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1	59514481	FFCOZYWYLPYBPQ-ZTKZIYFRSA-N	531.617	3.762	30	40	KHEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2OC)cc1	408924986	PVOJLVWTXFFAJA-LPYMAVHISA-N	502.461	3.734	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2Cl)o1	408956008	RCFXWRGLXJJTOQ-SWNQPADISA-N	627.050	3.907	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	409143610	HQUKAFPKEGXAIZ-NSKPOQKESA-N	584.588	3.939	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1	409348469	PLLGQYZRGSKLQX-UHFFFAOYSA-N	523.343	3.773	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(I)cc1	409355852	FKSQKCIBUNYYFY-UHFFFAOYSA-N	551.385	3.869	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388513	MBYCPSKKWTYQOY-FPHZCIQXSA-N	607.688	3.856	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9046468	VLWREYZMYFMHPF-QHCPKHFHSA-N	507.543	3.586	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC	15012314	PSAKHHHGWQXMNJ-YBEGLDIGSA-N	518.307	3.839	30	40	KHEB	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1	70705902	YSGDYEWVBINIQR-UMTDCYFWSA-N	553.700	3.545	30	40	KHEB	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)c1ccccc1	73352148	QJOYQYIYCHPHIA-VMPREFPWSA-N	599.688	3.696	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)C)cc1	100236670	XCZXVTOPRQWHIW-UIGXNSKLSA-N	544.670	3.703	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c2=O)c1OC	101063312	WAFZGFLSVYYJSJ-PWDHXOTMSA-N	511.603	3.675	30	40	KHEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@@H]2C1=O	103047829	TUMAUVZWNBAIHN-WSTZPKSXSA-N	567.911	3.779	30	40	KHEB	
CCCCCCCC/C=C/C=C/C=C\[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(C)=O)[C@@H](O)CCCC(=O)O	299888397	HUGUTZOOQRSLDK-JOFMQHDHSA-N	625.829	3.505	30	40	KHEB	
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	409388686	WFXBVQDKFUWBQC-ATVHPVEESA-N	512.369	3.905	30	40	KHEB	
COc1cc(/C=N\CCOc2ccccc2OCC/N=C\c2cc(OC)cc([N+](=O)[O-])c2O)c(O)c([N+](=O)[O-])c1	2382214983	NIAPPAXWEZPQBG-USYBVIFISA-N	554.512	3.927	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cc(I)ccc3O)nc(N3CCOCC3)n2)cc1	33354585	GAKHCQJXYAOOSY-YDZHTSKRSA-N	531.358	3.516	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccccc1OCC	106413398	QSCDYOFOQCBLSG-WYMLVPIESA-N	537.642	3.940	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408826803	LJRPLPLKBUTEJZ-QKSFETHESA-N	581.488	3.972	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S	408903745	YFTPQXHIQCNXCK-RQZCQDPDSA-N	512.385	3.721	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2F)c1	408955552	QPNMATXVHQCGHX-MEKONTDUSA-N	592.624	3.925	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409072215	MOTNHPCJIFUYTQ-HZHRSRAPSA-N	548.573	3.872	30	40	KHEB	
COC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409282807	NZWGGVDASKFTAC-UHFFFAOYSA-N	539.180	3.673	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c(OC)c1	409299716	URYWWJZQFALOBR-CQSZACIVSA-N	502.365	3.943	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)OC	409302482	GBCSSVAQCKGQPM-UHFFFAOYSA-N	568.178	3.826	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409323602	OQFBRGOGIYQAAD-UHFFFAOYSA-N	637.285	3.902	30	40	KHEB	
COc1ccc(/C=N\Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1OC	33907953	KFYOJRZNNNAWBW-VYYCAZPPSA-N	503.485	3.934	30	40	KHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	98000050	JARJPXUIQLEDIZ-VWLOTQADSA-N	564.646	3.655	30	40	KHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCc2cc(=O)n3c(C)csc3n2)c1	103080143	JDIKHQIADQHPHF-UHFFFAOYSA-N	525.608	3.811	30	40	KHEB	
COc1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c([N+](=O)[O-])c1	408721647	WFPHNSHGOGFFSK-MYKKPKGFSA-N	551.317	3.986	30	40	KHEB	
CCOc1cc(/C=N/N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCC	408728671	RCQHTGOEQWSJBU-ITJWEKLESA-N	506.340	3.620	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC(=O)OC	408790855	RPBWKOKNXJJJEO-NRFANRHFSA-N	589.382	3.983	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	408893010	DRKLFDGIRIGOLO-OEAKJJBVSA-N	586.429	3.688	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C(=O)N1CC	408930518	YBZAXNIKAVYDGR-GDVPXNOZSA-N	600.216	3.760	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	408958831	WWKHREABLNWVKB-MHIZIFRVSA-N	649.657	3.703	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	97968011	JFJBYYJKUDDNLE-GOSISDBHSA-N	560.382	3.877	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1ccc(C(=O)OC)cc1	101162910	VGMBIVRNEPCHAT-NRFANRHFSA-N	531.403	3.861	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C\c3cc(OC)c(OC(C)=O)c(OC)c3)c([N+](=O)[O-])c2)cc1	102985359	VKGDANHSSKUXOU-QFEZKATASA-N	544.542	3.793	30	40	KHEB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2[nH]c(=O)c(C(C(=O)/C=C/c3ccccc3)c3nn4c(NC(=O)Nc5ccc(Cl)cc5)nnc4[nH]c3=O)nn12	150641215	RAWYHMPQEGSRID-GIDUJCDVSA-N	753.527	3.948	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751092	WJJGFXADHKNXTP-UWVJOHFNSA-N	501.078	3.815	30	40	KHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	408864855	AOSAIPVJHXKXMT-AINXATEVSA-N	573.343	3.928	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(OC)c2)C(=O)NC1=S	408903600	UDOQGGVWTZVJHK-MHWRWJLKSA-N	534.375	3.692	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(F)cc3)c(OC)c2)C(=O)NC1=S	408903808	ZSLMKDYYFSAKPV-CXUHLZMHSA-N	505.365	3.989	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)cc1	408991347	ZXPVZRSKWVZKRV-LMKKRCETSA-N	551.624	3.847	30	40	KHEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1	118919017	LPBLSQCGWKWXOP-AAXFWFPKSA-N	567.723	3.895	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	408827587	LIICIFDORQAUGT-DLBLZJNESA-N	626.485	3.880	30	40	KHEB	
Cn1c(=O)n(C)c2cc([C@H](CC(=O)O)c3c(O)ccc4c3O/C(=C/c3ccc5c(c3)OCCO5)C4=O)ccc21	1081801509	HRJTVVOPJGDDMN-AMAFCZHPSA-N	528.517	3.577	30	40	KHEB	
COc1ccc(N2C(=O)[C@](NS(=O)(=O)c3ccc(N)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	9344659	KNSIRWXSYIFINP-QHCPKHFHSA-N	523.533	3.547	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	96319212	KZAGOXDHFSNYID-HXUWFJFHSA-N	512.588	3.651	30	40	KHEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102880084	LFMFDUAIARSFND-HUPAGYGUSA-N	506.599	3.553	30	40	KHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccccc1	214672929	LTMLRRJMPIUDBM-XQNSMLJCSA-N	508.596	3.898	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OCC=C)c4)c(=O)n32)cc1	408849491	WAWOULHAYRFKKD-OKGRRGNVSA-N	516.619	3.928	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408947688	QTRSHPWRSJUMDH-ITQMKJDXSA-N	555.656	3.712	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(Cl)cccc1Cl	408951674	NHFLQEPHAIWRGD-VEMIAUMBSA-N	537.400	3.514	30	40	KHEB	
COC(=O)COc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1I	408963272	BFZSYECMABATQP-LICLKQGHSA-N	524.336	3.743	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cccc(Br)c1	408984963	JLVMYBHNHZDWMH-IGSWSUAKSA-N	582.476	3.862	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	409007292	PADLSPVOUWLMHJ-WQRHYEAKSA-N	531.970	3.982	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)c(C)c1	9994455	DOJQYXFXTCKXIF-SANMLTNESA-N	506.599	3.869	30	40	KHEB	
COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@@H](C)C3)C1=O	85982875	CKVKZAJXACTIEL-QWRGUYRKSA-N	560.511	3.605	30	40	KHEB	
Cc1ccc2c(c1)[C@@]1(CC(O)=Nc3c1c(C)nn3-c1ncnc3[nH]cnc13)C(=O)N2Cc1cccc(C#N)c1	95474499	DIXRUHWHWRHCIA-MUUNZHRXSA-N	515.537	3.852	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97951769	MTVWOTLAPOQSOQ-RUZDIDTESA-N	536.581	3.759	30	40	KHEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921688	SQFPENBTEPXXCZ-RMMNJFPUSA-N	637.814	3.894	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)O	408853741	XJTYQQMHPKWJKF-VCHYOVAHSA-N	513.344	3.924	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Cl)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408943681	LTOSEGQCIUVGRF-KXERKJKRSA-N	598.077	3.770	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409280135	IOLIXSGSSQAFOX-AWEZNQCLSA-N	532.391	3.951	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409281910	NMSYWANSLPKYDK-LBPRGKRZSA-N	503.309	3.588	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O	409282477	OTXZDWJTEGZZIZ-UHFFFAOYSA-N	504.337	3.645	30	40	KHEB	
Cc1ccc(C(=O)Oc2ccc([C@@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1	2407866	YFHIJJMAMGDNKX-JOCHJYFZSA-N	505.530	3.777	30	40	KHEB	
COC(=O)[C@H]1[C@@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	263598785	IGDMPTXQUGESNO-JDARAADISA-N	811.878	3.675	30	40	KHEB	
CCOC(=O)c1sc(NC(=O)CSCC(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)c(C#N)c1C	408585711	IPTOCRIZJSKLEZ-UHFFFAOYSA-N	534.641	3.834	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408771387	GCJFSGAVOJNMAV-DLBLZJNESA-N	508.571	3.511	30	40	KHEB	
C=CCOc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956031	RCGZRBCMQVPBHL-PAMIDSDESA-N	776.366	3.981	30	40	KHEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3c(OCC#N)ccc4ccccc34)c2=O)=N1	409039048	WAYKWCSFRPDRLN-ASSGYOTOSA-N	509.587	3.854	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409130930	XICLNRHZSMTCJV-LICLKQGHSA-N	534.306	3.656	30	40	KHEB	
O=C(CSc1ncnc2scc(-c3ccccc3)c12)N=C1C=CC(=[S@](=O)(O)N2CCOCC2)C=C1	409415974	ZZILSZYXGFJYJK-UHFFFAOYSA-N	526.665	3.721	30	40	KHEB	
COc1ccccc1NC(=S)N/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1	6093328	WPUUEEXPRGEKEX-CVKSISIWSA-N	508.585	3.867	30	40	KHEB	
COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccccc1	33560914	JLJMWRZZYOZNDH-VMBKIOOXSA-N	523.502	3.727	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC	100307241	FLVPRADAJAMNHK-SJJVXOANSA-N	534.634	3.770	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408777895	LHTDJSSEDDJLFL-HDFSHUSISA-N	565.651	3.903	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408999570	WWQGUIAYGAVWDQ-XSZPGNIMSA-N	534.634	3.638	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409321893	HWWWBVWYXYQFHZ-GFCCVEGCSA-N	503.309	3.754	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1	102527280	LRIUZSXPWUHTAC-QKJBWNOYSA-N	502.615	3.694	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)C)cc1	102885494	WGDURFPQVAYDTB-ZHHPLPSFSA-N	500.617	3.519	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(=O)OC)cc2)c1C	102926852	BBNMWYOHGCNDFL-BUANBSPESA-N	517.538	3.612	30	40	KHEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C1=O	408548029	CBIXULJFOIQAJI-CAOOACKPSA-N	549.175	3.728	30	40	KHEB	
CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408943718	GAZWNOAOINJRLD-AAGWNSTHSA-N	635.512	3.767	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409352249	XHSLLPKJWKRPKK-UHFFFAOYSA-N	584.370	3.923	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)OCC	409377782	KSHPAWUESDPZMY-KGENOOAVSA-N	508.596	3.759	30	40	KHEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cccc(Br)c2)c(Cl)c1	1655568	FJCOUTADWRAPQW-HYARGMPZSA-N	553.884	3.612	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775650	LYDPXWCCFYEIMS-SSOJOUAXSA-N	506.511	3.875	30	40	KHEB	
C=CCc1cn([C@@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	4974501	NEUXDFXIKNNJSB-FSSWDIPSSA-N	545.375	3.942	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219307	VABIBANUFVGPTH-AREMUKBSSA-N	522.598	3.547	30	40	KHEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1	97980701	SNZLZKCZUHKRFY-UHFFFAOYSA-N	516.879	3.726	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310125	KGTCSTISEVNVPW-BFNGYNHWSA-N	531.439	3.691	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312238	PSUMEJPDMUODHC-FBILQTODSA-N	515.838	3.783	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102593381	ADBFOSGBRSRTFX-IUKMQXEJSA-N	542.604	3.774	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)O)C(C)C)C(C)C	150387598	JFSQSDAOQLNSQI-FDJWJHSYSA-N	736.996	3.562	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OCC	408918357	JMSAKWSZCNJVJZ-YBEGLDIGSA-N	550.349	3.672	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(=O)O	409287506	VYNAJPBOUBVBHZ-UHFFFAOYSA-N	539.180	3.974	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409346105	LBVRKUMZGUGSKL-UHFFFAOYSA-N	505.443	3.778	30	40	KHEB	
Cn1c(=O)n(C)c2cc([C@@H](CC(=O)O)c3c(O)ccc4c3O/C(=C/c3ccc5c(c3)OCCO5)C4=O)ccc21	1081801510	HRJTVVOPJGDDMN-SZMVHAFZSA-N	528.517	3.577	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OCC)c1	1531317791	UVADDAYKHDCQIQ-KBKYJPHKSA-N	613.250	3.861	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	2797444	QTMLZZWDDHYKCB-GJFKPFFXSA-N	534.634	3.640	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1Cl	8859536	WZLCKCKODOSIPZ-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	9008373	KHPPNUAIHZPVDT-HSZRJFAPSA-N	506.559	3.682	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(OCCOCCOS(=O)(=O)c3ccc(C)cc3)cc2)cc1	68562983	IBNNYBXUYYBKHX-UHFFFAOYSA-N	594.704	3.905	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1	70698777	LNGKSZJQAFXXSV-MWDUGJQASA-N	553.696	3.988	30	40	KHEB	biogenic
COc1cc(S(=O)(=O)Nc2ccccc2F)cc(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)c1OC	102230533	KZPBDHIWJRRDAQ-UHFFFAOYSA-N	547.948	3.964	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102588649	SCOCMPBPLMPDFM-NSEAICKMSA-N	523.567	3.822	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N/C2CC2)ccc1OCC(=O)N1CCOCC1	102960935	YFSYWXDAFJPJHC-NFUUKFBLSA-N	510.591	3.547	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408925464	LCKKTOGNEZYOIG-MFCBUNOESA-N	553.596	3.583	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(F)cc2)c1C	408958486	VZSMKFLKTBRWNV-OIRHUVTHSA-N	579.629	3.754	30	40	KHEB	
CCn1c(CNC(=O)c2cccc([N+](=O)[O-])c2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409130384	HQSWBYLPYOWEQU-UHFFFAOYSA-N	525.616	3.679	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc(I)c1OCC	409131604	JAPXQKMOIURVPT-INIZCTEOSA-N	513.328	3.553	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1Br	409146152	RRXZQXVBKAJQKU-LDADJPATSA-N	527.371	3.921	30	40	KHEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409287349	UHDCMWFJKKKRIN-UHFFFAOYSA-N	518.614	3.963	30	40	KHEB	
C=CCOc1cccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	524732065	VWBZAGXUUVOTDJ-FWODQKMASA-N	620.058	3.754	30	40	KHEB	biogenic
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	669673	QZFLGJPERIFFRR-VOSMRYOYSA-N	510.637	3.693	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1	3321344	WTXFMPGWQWEHGH-XMMPIXPASA-N	515.551	3.968	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	20219509	KDNRRYGSANIRIA-QFIPXVFZSA-N	510.543	3.607	30	40	KHEB	
C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@@H]3[C@H]4C(=C)C(=O)O[C@@H]4C[C@H](C)[C@H]4C=CC(=O)[C@@]43C)[C@@H]12	103866727	PCLGLSWYMVOCFV-ILBRSHSBSA-N	620.695	3.778	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408800645	QINBNNKUNTXGQY-LJJBLSSYSA-N	510.974	3.603	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408943676	FZYKLQMKPHLOSO-BWABIVLKSA-N	633.496	3.543	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(OCC)c1	408947610	JJVYHIFCLMZDCQ-NUQBMMRGSA-N	591.061	3.658	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	409318005	UCZIFBGWVLMORG-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2)cc1	3310249	ISQBOGWDOOOOSU-OVCLIPMQSA-N	525.608	3.755	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8438667	DJFKYMBXHFTOPW-BIWBSIMWSA-N	564.660	3.779	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	8893439	MGRAFHLVQAYVOJ-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	100936821	KYLICSSPSNZDMG-XZBHJBHXSA-N	509.005	3.907	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102882841	FRCHBTZTXLNFTN-SBXHHDGASA-N	506.990	3.588	30	40	KHEB	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	118919091	YMUSWRDMHRSIMU-HNXFZOIHSA-N	563.691	3.766	30	40	KHEB	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257199173	VTRDANCBYRZCRZ-JPXJAHDYSA-N	801.998	3.506	30	40	KHEB	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	257372317	NISPVUDLMHQFRQ-PYPJMCSWSA-N	514.659	3.619	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)N1CCOCC1	1531325236	AZMPWJOREHENCG-JVWAILMASA-N	527.419	3.621	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)cc1OC	6162700	KFYOJRZNNNAWBW-MZJWZYIUSA-N	503.485	3.934	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	8988078	QCNLJFAHDCYICM-CJJGVWJISA-N	508.615	3.936	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1C	9557623	OBJBMWYBEJNMSG-AFJIDDCJSA-N	502.567	3.838	30	40	KHEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150344882	WCZQHCTZWXAWQV-KQMGWDTESA-N	747.886	3.547	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1	408958667	WHGXAFGJNZZSHC-KJKYMQMDSA-N	592.624	3.925	30	40	KHEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	2394361	INWSNOREICHKAH-LHSJRXKWSA-N	520.957	3.584	30	40	KHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@@H]2c2ccccc2)cc1	13027417	QLSFPEHKAWEKPO-HSZRJFAPSA-N	521.620	3.916	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c(OC)c1	70700093	VQYNIUQUBMSBGG-NOXKFGRASA-N	542.544	3.992	30	40	KHEB	biogenic
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C	102879894	AHEUNAHOFXVTIT-PGVNHDJNSA-N	532.435	3.944	30	40	KHEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@H]32)c(F)c1F	159980809	GHQODKUWTHCHCF-XVTZWQNCSA-N	663.695	3.587	30	40	KHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222796963	ZHWZRJYRWQBKCC-FQEVSTJZSA-N	518.079	3.777	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)cc1	408958920	XIYZEJLFFNNFSX-JPANIFDASA-N	599.644	3.658	30	40	KHEB	
C=C(C)/C=C/C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]21C[C@@H]2C[C@@H]3C(=O)C(=O)O[C@@H]3C[C@@H](C)[C@@]2(O)C=C1C(C)=O	2061000560	BCYAJETWSSWZIJ-QRRRRCCZSA-N	508.611	3.810	30	40	KHEB	
CCCC[C@@]1(C(=O)OCC)C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1787088	SLVCBTGOQZPHTO-OALUTQOASA-N	506.211	3.514	30	40	KHEB	
Cc1ccc2c(c1)[C@]1(CC(O)=Nc3c1c(C)nn3-c1ncnc3[nH]cnc13)C(=O)N2Cc1cccc(C#N)c1	95474500	DIXRUHWHWRHCIA-NDEPHWFRSA-N	515.537	3.852	30	40	KHEB	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@H]3/C=C/C[C@H](C)C[C@H]1O	100061903	QTAIHYVDCKOYHV-LECNVOPHSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N/Nc1ccccc1)C(S(=O)(=O)O)=C2	101211752	JMGOORYWTOXUQE-UJCSOFOGSA-N	572.537	3.732	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307737	JIAYIOSGAXCEJW-ZWTLYLSISA-N	515.838	3.783	30	40	KHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OS(=O)(=O)c1ccccc1	408885479	ANULPQKNUBQDPM-HZHRSRAPSA-N	586.429	3.770	30	40	KHEB	
COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1OCC#N	408983117	KQOAETIXRMLDRQ-AUWJEWJLSA-N	551.724	3.830	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409039276	RATJEGWDKWVABJ-FPQMYIDKSA-N	532.150	3.566	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O	1531123951	QFCJJOMCRDLOGM-GATIEOLUSA-N	518.364	3.819	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)N1CCOCC1	1531325635	YQSGYFOXOMYUEP-LQKURTRISA-N	557.445	3.630	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	97953960	JQIVXDLQOVRMKQ-FQEVSTJZSA-N	534.359	3.549	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	102884690	GPJOIJUEJFZFRN-HOGKFDNTSA-N	528.970	3.631	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OCC	408800685	QPFYWVOSYMEMCN-GZTJUZNOSA-N	544.345	3.985	30	40	KHEB	
O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409376334	XFKCKYZDGGIAFW-UNOMPAQXSA-N	520.380	3.717	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	33559770	MIRVKWABWOUNLZ-KRWDZBQOSA-N	524.603	3.840	30	40	KHEB	
COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)c1	70706316	OPPCJIJXQROVHZ-GVUKDKGQSA-N	570.627	3.772	30	40	KHEB	biogenic
CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961127	CZJYEBFMSCUQTL-BPMVYWJCSA-N	551.090	3.731	30	40	KHEB	
COc1cccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CCN2CCOCC2)c1	102962466	XTOFUDZAGVPDSW-MCMRFMRISA-N	517.051	3.950	30	40	KHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	408588172	IEKXQHKFDKMQST-TUXOLSEKSA-N	508.534	3.658	30	40	KHEB	
CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I	408928644	CURBWSNDNGSHSJ-SQNOIRBYSA-N	528.153	3.826	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(C(C)C)c2ccccc12	408942662	DXTDQSKZNMMMSJ-FACGKSROSA-N	549.628	3.743	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408946094	IDJSVUXTLJJXIL-ABYXFGPGSA-N	650.601	3.816	30	40	KHEB	
CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cccc2OC)cc1	408947692	JLUAPFBKLMNYJF-PSEOEGIZSA-N	676.723	3.971	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(Cl)c1Cl	408948111	KDHYQWWMGKHAID-XFJWVXCQSA-N	537.400	3.514	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O	409316081	LGUMKBPEYCIRNU-UHFFFAOYSA-N	522.197	3.620	30	40	KHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2/CCCCCN2)cc1)c1cccc(S(=O)(=O)NCc2ccccc2)c1	3176278	FUUGXAHBFTYSJD-UHFFFAOYSA-N	540.667	3.668	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	97955166	QUUXULHUIHFDGJ-ZSEKCTLFSA-N	531.403	3.627	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	97981733	ZNPGPPZDTRSELD-SYQJIQKSSA-N	550.600	3.936	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103788786	GDUPOXSRYQLVPS-MTGKDYNDSA-N	547.942	3.896	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OC(C)C	408954328	PKBWBMUQDWBBCF-SIRAEACFSA-N	635.512	3.765	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC#N)c([N+](=O)[O-])c1	1531319405	QJVTYWMCEXQVIW-WYMPLXKRSA-N	500.309	3.813	30	40	KHEB	
C=CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(C(N)=O)cc2)c1	103080514	XXZPWSNTXLTVAI-UHFFFAOYSA-N	558.012	3.624	30	40	KHEB	
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(\C)C(=O)NC(=C(/C=N\C(C)(C)C)C1=O)C2=O	104169235	MCWXLLZNLHMYJE-BSCMWLQWSA-N	643.778	3.648	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	408924811	ONBSURBWPNVFGS-AFUMVMLFSA-N	552.030	3.696	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	408953119	ONIBBOLBDXLADT-PKURCWAJSA-N	613.023	3.819	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409040791	UOOWRFLFHCOITM-PSAPEEBNSA-N	627.719	3.645	30	40	KHEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1	409283264	OVELNOBIJRDALE-UHFFFAOYSA-N	583.483	3.968	30	40	KHEB	
COc1ccc(CCN2C(=O)[C@@](NC(=O)c3ccncc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	2374770	BICDHZHYYPOWHL-AREMUKBSSA-N	531.531	3.858	30	40	KHEB	
CCOc1ccc(CCNC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1OCC	12412077	VKKGMRCKQVRCDT-GDHFJQHYSA-N	527.643	3.971	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319128	DAZNAAGYPNKDRS-LPIXQNDASA-N	501.674	3.694	30	40	KHEB	
O=C(/N=C1\c2ccccc2CN1c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)cc1[N+](=O)[O-]	102927119	SARZVJGTCSRIDJ-SOYKGTTHSA-N	540.985	3.876	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	108318534	RVRNIAWZCOCKGY-QTTRZTASSA-N	554.628	3.911	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408820632	YYZUVLFTQFUNJV-LWUPDDLQSA-N	627.513	3.599	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(I)c4)c(=O)n32)cc1OCC	408934800	MNOKAIZTSUNOMH-TYBHGIAWSA-N	771.371	3.927	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)=O)cc2)c1C	408945403	HMHNXFCRRVXLEW-QUOQSOQVSA-N	603.676	3.817	30	40	KHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)S2)cc1	408962888	KYWDXKDNXDQVTL-CXUHLZMHSA-N	540.335	3.663	30	40	KHEB	
CCOC(=O)COc1cccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)c1	409169924	RTMGXLQCORXTBC-URGXXBAYSA-N	523.611	3.725	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c([N+](=O)[O-])c1	409303255	HSUIKIRVIOAVFG-UHFFFAOYSA-N	568.178	3.826	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)c(C)c1	9994452	DOJQYXFXTCKXIF-AREMUKBSSA-N	506.599	3.869	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2cccc(C#N)c2)c2ccccc21	95476082	YKYFPBWVVNYITL-HHHXNRCGSA-N	501.510	3.543	30	40	KHEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299648	GOMLQYCHWNIDEA-KZMIKRDMSA-N	508.669	3.661	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@@H](O)c2cccc([N+](=O)[O-])c2)cc1	104295305	WZQBTWRGQULAGD-KCRRDYLISA-N	527.946	3.622	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408826078	SQMLCDWWLLFSEH-GJFKPFFXSA-N	611.514	3.980	30	40	KHEB	
C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409031660	JYKCVBFRFZDPKH-RBXKPUFLSA-N	627.115	3.967	30	40	KHEB	
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2ccc(OCc3ccccc3C#N)c(OC)c2)C1=O	409242924	WUPYRKDETZSTRO-LPYMAVHISA-N	512.522	3.686	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409279444	HPGCPUZEAGJMEA-UHFFFAOYSA-N	503.309	3.710	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cccc(OCC(=O)N4CCOCC4)c3)cc12	409307913	VLKYYBIDRNSXNL-UHFFFAOYSA-N	538.560	3.938	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	8399687	INXDJEBUPINPCU-QPJBPQEWSA-N	538.629	3.996	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1	9041339	CQDPAIKDNOOKEA-YDJIHCHBSA-N	505.796	3.856	30	40	KHEB	
C=C(C)Oc1c(OC(C)=O)ccc2c(C)c(CC(=O)NCc3nc(-c4ccc(OC)cc4)no3)c(=O)oc12	9575945	WODAYCKEPSBDOW-UHFFFAOYSA-N	519.510	3.857	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(C(=O)OC)cc1	20134489	FNSMQIWRAKOYKG-QHCPKHFHSA-N	525.602	3.515	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316156	YSSDBXXTCDDXFF-UECIEQQWSA-N	529.865	3.955	30	40	KHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(Br)cc1	101459313	IKSMDIBUXMRUMF-XLIONFOSSA-N	524.400	3.914	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	102498586	IKPYMVVOLCBJCU-QOJBNDRUSA-N	518.408	3.554	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	226452304	PADKAVBMNMTCPW-CAEKEFFTSA-N	533.647	3.563	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1OCC	408957821	UIAUATOOFVQXIY-MRNXNEAZSA-N	717.355	3.973	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409029365	ABTXOULZPPXWHI-GWXSLXSZSA-N	748.592	3.927	30	40	KHEB	
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409281792	OGXDNUZQUMZTNB-NSHDSACASA-N	570.181	3.895	30	40	KHEB	
COc1cc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC	409410336	VJFAGBOERYYIOW-GKHNXXNSSA-N	510.930	3.726	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)N(C)C(=S)N2CC(=O)OC)cc(OCC)c1OCc1ccccc1C#N	32121411	AEJGXEBBRDPURQ-XKZIYDEJSA-N	505.596	3.837	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918867	OHPFWUCPFOYCAG-BKGMSIIBSA-N	601.810	3.716	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Br)c2)C(=O)NC1=S	408901551	GIZXDXSQNTWLQE-MHWRWJLKSA-N	501.358	3.539	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408950632	UBGFGVTYLOVIOZ-MFUBYVTQSA-N	541.025	3.644	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	409110902	ASTUZZXPJGOSNM-UHFFFAOYSA-N	538.582	3.662	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(Oc3ncccn3)c1)C2=O	604406340	MPRDYDZXXCOQCC-DFSLVERBSA-N	658.067	3.771	30	40	KHEB	biogenic
C=CCc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	1531157144	YNXMALUMDJBFFK-QDTIIGTASA-N	527.419	3.940	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	9185623	FXKNBHZQQYMJGP-GOSISDBHSA-N	509.496	3.938	30	40	KHEB	
CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(C#N)c(Cl)c1)c(=O)n2Cc1ccccc1	12546609	DBPBYLJFRLIQQM-UHFFFAOYSA-N	504.978	3.618	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc2ccccc12)c1ccc2c(c1)OCCO2	16750476	BNLYEWGZILSJLK-AREMUKBSSA-N	500.551	3.522	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccccc1I	408538013	YMDASAHHPKOJON-GFCCVEGCSA-N	512.101	3.655	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC(=O)O)c(OC)c1	408794255	RSAGJVOPDLEQIX-LJQANCHMSA-N	561.328	3.505	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2F)c1	408955545	QPNMATXVHQCGHX-CXULKPBBSA-N	592.624	3.925	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1	408958668	WHGXAFGJNZZSHC-OCXLSZSESA-N	592.624	3.925	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409096445	LCKIOGCHOKRKMB-PQRKSKNISA-N	589.714	3.532	30	40	KHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)N1CCOCC1	409293455	IGVRUPJLALZANB-UHFFFAOYSA-N	569.456	3.714	30	40	KHEB	
COc1cc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(Br)cc3)cc2)nc(OC)n1	6126088	PNGAUCNFVLKEPX-VAWYXSNFSA-N	519.377	3.866	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cc(OC)c(OC)c(OC)c3)c([N+](=O)[O-])c2)cc1	12311737	OTJSNNCCXJCXHF-ZVHZXABRSA-N	516.532	3.876	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	38139791	ZBFKUUHMLDRHPD-SSOJOUAXSA-N	533.581	3.901	30	40	KHEB	
COc1cc(/C=C2/C(=O)N(c3ccc4c(c3)OCO4)C(=O)N=C2O)cc(Br)c1OCC#N	59105275	HWACGDUEAXGFLL-AWNIVKPZSA-N	500.261	3.595	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC(=O)O	408789300	IQLITJSMAPCHEY-HXUWFJFHSA-N	575.355	3.895	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(O)c(OC)c1	408794373	IDMOMNDCSONFAX-KRWDZBQOSA-N	503.292	3.747	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccc(C#N)cc1	408937949	AFYUKDRYBLTUPB-LNVJTYIDSA-N	599.644	3.658	30	40	KHEB	
COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OCC(=O)O)cc1	524730814	YJBUVAAIEUQIAG-NGTFFEPXSA-N	574.966	3.902	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@@H]3c1cccc([N+](=O)[O-])c1)C2=O	888090893	ZJFXLKJIXGFEEY-YOAWEGBWSA-N	512.902	3.746	30	40	KHEB	
C[C@@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C)N1C(=O)COc2ccccc21	15019109	ISYSWJPOQSTLFQ-AWEZNQCLSA-N	508.629	3.844	30	40	KHEB	
CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12	19830808	SHUKUMSOUYJFIY-UHFFFAOYSA-N	511.420	3.976	30	40	KHEB	
Cc1ccc(-n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)s/c2=C(C#N)/C(O)=N/c2ccc(C(=O)O)cc2)cc1	97981779	QCAXWOFJXOAILL-MSZHNCGESA-N	526.530	3.605	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1OCC	100307192	FKCCWBZEWXPWFE-BIWBSIMWSA-N	562.644	3.533	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC	408770111	SWOPBRDHSZKLNT-IYVASWNSSA-N	641.540	3.989	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)o1	408950039	LWWNCSDLZWPJAJ-SWNQPADISA-N	627.050	3.907	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(I)c1OCC	408956729	RRGQYLJHRUVDIR-WPZFTOAKSA-N	672.904	3.864	30	40	KHEB	
C=CCOc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	604404051	ANTFHDWTNTWUQL-WAZXYDFQSA-N	650.084	3.763	30	40	KHEB	biogenic
O=C(/C(=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[n+]1ccccc1)c1ccc(Cl)s1	3395483	YFWDXNLIVBGFCU-UHFFFAOYSA-O	523.081	3.761	30	40	KHEB	
CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1	6878315	PPWFKSAKORVWKH-UHFFFAOYSA-N	572.738	3.529	30	40	KHEB	
COCCn1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c1C	12548427	GZIPKXXZJCNBAO-ZVHZXABRSA-N	515.548	3.605	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C	102878495	UWRIOSFSBNZYFE-BUANBSPESA-N	530.021	3.606	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(OC)c(OC)c1	102928127	NHMGZXIOCOVXCK-KQAPWQHSSA-N	506.603	3.814	30	40	KHEB	
CCOc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N/OCCCc2ccccc2)cc1	104285344	AZLCZVMWAAIKJA-QFMPWRQOSA-N	528.565	3.722	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408983163	FTEAOOZFWQHQNP-AYTQJLEDSA-N	581.650	3.855	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1I	409082846	JRZYQOSBUVGELB-LCYFTJDESA-N	554.191	3.928	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccccc1	97964537	ZOMKXFHPAAQNFV-RDRPBHBLSA-N	630.487	3.788	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102623955	IBUVQYXJDFOMGJ-CZNAVJSXSA-N	542.604	3.774	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccnc3)c(OC)c2)c([N+](=O)[O-])c1	102983404	KZPHPKOZKIQMRG-CVKSISIWSA-N	527.559	3.694	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	408550740	JJRCUUYBKUERFT-SFQUDFHCSA-N	542.395	3.913	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1	409313039	BAPQFTVMCUONLO-AWEZNQCLSA-N	532.391	3.951	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	9008706	IFFSMNNYHIPOMQ-HXUWFJFHSA-N	518.408	3.711	30	40	KHEB	
CCOC(=O)c1c(NC(=O)CSc2nc(-c3cccc(OC)c3)c(C#N)c(=O)[nH]2)sc2c1CCC2	9261914	IKJDLCTWXVYRQB-UHFFFAOYSA-N	510.597	3.775	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	9359443	OYDPDMTXCRTPIV-LJQANCHMSA-N	510.499	3.931	30	40	KHEB	
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2sccc2C#N)c1	13128738	FIXAHAIHIVVLMV-UHFFFAOYSA-N	503.989	3.889	30	40	KHEB	
CCCCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	98050637	PIEYYMFAQMSYFF-HEXNFIEUSA-N	515.644	3.580	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162669	UNMHXDGFWHTNDO-QHCPKHFHSA-N	545.430	3.854	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1	101315986	ZEGHBFNMVHEKTO-OLRZEJHZSA-N	529.865	3.955	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408946105	OWBIULOGLJDYEX-TZPPZLRXSA-N	676.529	3.994	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccc3c(c2)OCO3)cc1	3321342	WTXFMPGWQWEHGH-DEOSSOPVSA-N	515.551	3.968	30	40	KHEB	
C/C(=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872734	FDHWHKFNLXLFQU-MZJWZYIUSA-N	513.356	3.959	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9179120	OQHZRTVMPACQOA-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	20230467	RTLLIVRBWFIIEM-NRFANRHFSA-N	504.967	3.514	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O	20267569	CJUUZMYJTDBXKS-VWLOTQADSA-N	510.587	3.872	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20280666	IUJKQZMMFNLBQV-QHCPKHFHSA-N	500.617	3.846	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634734	VAWZCMMULBEZQV-YBZSAHNDSA-N	508.449	3.510	30	40	KHEB	
CCCCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	98050634	PIEYYMFAQMSYFF-ZLILOBPGSA-N	515.644	3.580	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972798	CNXMIEXPUXPCKV-OCLJWFPGSA-N	526.409	3.792	30	40	KHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1	113562023	XVRNTTOVBSVEJD-QHCPKHFHSA-N	531.546	3.703	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(Sc3cccc4cccnc34)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCN(CCO)CC2)c1	163525884	SJMJSYGRBIJIJT-NDZAJKAJSA-N	637.700	3.947	30	40	KHEB	
C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	299817459	DIEUZIPSDUGWLD-YDQYAZPESA-N	516.675	3.843	30	40	KHEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(I)c2)C(=O)NC1=S	408901805	CPEKQIVSABYWMW-OVCLIPMQSA-N	674.254	3.986	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386370	FBBNDYBRRXLBID-HRDPAUATSA-N	577.662	3.847	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc(C(=O)O)cc1	409401112	AFOJIPRTMWQTCA-WWLNLUSPSA-N	525.355	3.876	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c1C	8837033	SDETUBJZRLCOHJ-QHCPKHFHSA-N	530.021	3.762	30	40	KHEB	
CCN(CC)c1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc1	15912232	URZHKAYEKKTRFN-UHFFFAOYSA-N	500.621	3.579	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97954552	RXWPTWGOEOJVMK-VWLOTQADSA-N	536.581	3.759	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(\C)C2	150384321	WKPWGQKGSOKKOO-HDIKVIAGSA-N	692.206	3.534	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408807783	HQFCQZGWOSLCCS-VLOXRPPESA-N	541.988	3.502	30	40	KHEB	
CCOC(=O)c1ccc(COc2cccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2)cc1	408939063	AXOUFQKIINWCQR-XWJYHFIESA-N	646.697	3.963	30	40	KHEB	
C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2cccc(OC)c2)c(OC)c1	408970209	CPQXDHIZOSAQTL-ZVHZXABRSA-N	541.411	3.750	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409034518	HTFABQASQWXXFO-RNHBDSLOSA-N	537.435	3.573	30	40	KHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccc(N2CCOCC2)cc1	409380881	PSOJOHYIMQPVPF-FKMRTPQPSA-N	601.523	3.757	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1	8934671	ZUMUREBQAXKFOO-AREMUKBSSA-N	506.599	3.951	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20024786	CDPKFOOKUWITLJ-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1	33347641	ASJOPWNKROIDMT-VQINFILPSA-N	520.705	3.556	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	70698410	LIJRFLZASLDFJY-GIBHZZIRSA-N	543.705	3.869	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102891182	PWRVPXHKKHTDKJ-IWUDECAASA-N	548.573	3.974	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	408958832	WWKHREABLNWVKB-QUOQSOQVSA-N	649.657	3.703	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	409001935	YBOJFWLYXJIXAK-XXMKCSCWSA-N	504.608	3.630	30	40	KHEB	
COCn1[nH]cnc1=NCCNC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1	1547138932	WIZRSYRUSFVYJZ-QYMZFMKZSA-N	686.187	3.834	30	40	KHEB	biogenic
CCCCCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	2226189	CQXACDBGCVURCV-IMIYWQHTSA-N	513.619	3.880	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	9282464	ZKZYSJJTWAWJKE-JOCHJYFZSA-N	504.499	3.890	30	40	KHEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCc1ccccc1	104048697	HODGDSHTXOUQDO-YYGZZXRFSA-N	562.662	3.740	30	40	KHEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)cc1	408721303	OEZMWXKSNXOFKH-GATIEOLUSA-N	504.894	3.662	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1	408835186	MXGPKYITRCWACU-CVGPFBNFSA-N	627.473	3.770	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4O)c(=O)n32)cc1	408854469	GJLNTHLLIVQARI-AFHVAHMMSA-N	600.447	3.739	30	40	KHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8896439	HHMGSZLCMVSJRF-AREMUKBSSA-N	506.599	3.949	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101312200	UTWDKLILACADJJ-YIMXATGNSA-N	529.684	3.732	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]14C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	245238872	BUIOICHSTAZKPY-XPZAYVSZSA-N	532.630	3.663	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC)c2ccccc12	408947425	JGQFJZXOHFQGFX-CXEJKDRBSA-N	562.623	3.759	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OCC	408957824	UIAUATOOFVQXIY-QVZULWIFSA-N	717.355	3.973	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C(C)C)c(OC)cc1C	408958941	XMWIEJAHFCAGHW-LYBDBYGXSA-N	554.644	3.648	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409274056	UNHHFZLRGKROGO-XDHOZWIPSA-N	578.384	3.995	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8893057	VHVMLNJBIRRBIH-AREMUKBSSA-N	506.599	3.951	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408940325	BUXJDKOSCHUWBU-RSADXTLYSA-N	575.666	3.923	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409296535	TYTXSVFMUXOYDM-GFCCVEGCSA-N	503.309	3.925	30	40	KHEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc(OC)c1O	1547139196	LTKYPCVOPXUGMQ-VGFRKDMCSA-N	611.007	3.592	30	40	KHEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	3631429	MYGMDXLQIZRDEE-TZFGQJNGSA-N	522.392	3.642	30	40	KHEB	
Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)S[C@@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1	8682488	VJSXQLSQRFNGLH-GTASWNHGSA-N	515.638	3.738	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3C[C@@H](C)O[C@H](C)C3)SC2=S)cc1	100902126	UOGHUZCPAUWSFL-YWCAOALCSA-N	538.695	3.632	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1OC	102507303	DZFGETYPJFZCPK-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	102876766	RZPRCWXFLXIPFH-YDJIHCHBSA-N	524.551	3.896	30	40	KHEB	
CCOC(=O)c1c(NC(=O)/C(C#N)=c2/s/c(=C/c3ccc(Cl)cc3)c(=O)n2CC)sc2c1CCCC2	102930868	DXZXTIOLMDEWQX-LJBYKIKFSA-N	542.082	3.842	30	40	KHEB	
Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3C)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102961012	JBXFTECRWMPTGB-MCMRFMRISA-N	511.604	3.504	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	103788791	GDUPOXSRYQLVPS-LVSKKATPSA-N	547.942	3.896	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	105304433	ODIBAEAQNIAHQM-UHFFFAOYSA-N	536.683	3.988	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118922319	UHPBLLBHBKEUSD-GJGDVNPTSA-N	545.721	3.947	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC(=O)O)c(I)c1	408841099	HMXMHSMCDOUQOG-HXUWFJFHSA-N	545.329	3.886	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(N(C)C)cc2)c1C	408957933	USRGXIIKHWETEE-LMLLFRCQSA-N	604.708	3.681	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	35199192	WEEVTKXPQZKFNU-JOCHJYFZSA-N	509.632	3.790	30	40	KHEB	
CC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	101286788	OJDKELWGOSWAEO-ADZWMFLRSA-N	588.742	3.769	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	251445150	ASOUJWHSIIYCIC-RZTJKMANSA-N	543.711	3.728	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039294	RESDZYUMUJHWCM-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC#N)c(OC)c4)c(=O)n32)cc1	409081064	GCFFRYJJNGPZEL-RYOBIWAXSA-N	566.639	3.793	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409276817	WSVZGLWWCPIWGP-SECBINFHSA-N	554.151	3.872	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCON(C(=O)OC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1	575408817	NXRDQGCADASLGW-UHFFFAOYSA-N	617.739	3.616	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8895266	LAPFWMYEBWOJTQ-JOCHJYFZSA-N	510.499	3.809	30	40	KHEB	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc([N+](=O)[O-])c1	22172730	YOQQLYYHPJJUJD-IHTKTJBKSA-N	520.582	3.994	30	40	KHEB	
O=S(=O)(c1ccc(Cl)cc1)N(CCCO)C[C@@H](O)CON=C1c2ccccc2-c2ccccc21	95117222	WBUDEYLKANSUDI-LJQANCHMSA-N	501.004	3.524	30	40	KHEB	
COc1ccc(OC)c(C2=NC(=N)S/C2=N\Nc2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1	102949402	PNICOYDFCQFXJI-YGXVNBIISA-N	517.633	3.783	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(Oc2ccccc2)c1	408948519	KPBZHEBWNCORLO-AWWYWVHFSA-N	560.607	3.999	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OC(C)C	408957709	UENQATRDTPRLDJ-FQTPHSNDSA-N	682.512	3.608	30	40	KHEB	
N#CCOc1ccc(Br)cc1/C=C1/SC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	409016797	VUFBCCCYKGZJMX-RCCKNPSSSA-N	541.427	3.737	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409289048	KTHJSCSUJMCGCJ-AWEZNQCLSA-N	501.381	3.746	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccc(OC)cc3)C2=O)cc1OC	409335300	ZZQFUVRQJICJMO-LDADJPATSA-N	580.425	3.867	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2176323	DKGGGZASZXJBTA-IVNHJSRESA-N	534.634	3.770	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O	67913175	STOYMKJWHHPSDH-JONWHDBISA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc(OC)c1OC	70692155	XSVLJDXXHYPGBB-XHDUVMLNSA-N	583.722	3.996	30	40	KHEB	biogenic
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	100158250	IOBVHZGLYFJMRI-QLBJFCOMSA-N	539.588	3.837	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/C(=N\S(=O)(=O)c3ccccc3)c3ccccc3)cc2)nn1	100820910	WNYUDKCYTDGPOI-UHFFFAOYSA-N	523.596	3.534	30	40	KHEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100936984	MGQKUUKFEHEFKE-VVBZKFQFSA-N	518.457	3.581	30	40	KHEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316283	PDLGLNDVOZOHRG-VLWKVARASA-N	501.413	3.682	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	101337314	VUTZHVQSWYRIET-MHZLTWQESA-N	585.698	3.691	30	40	KHEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102885921	XNDUOACYUAOEHX-YDJIHCHBSA-N	513.915	3.522	30	40	KHEB	
COC(=O)COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc1OC	408929700	MQXKLVQCVQXUPF-HLUWJQTDSA-N	532.018	3.971	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OC)c(I)c1	408953574	OQIDWMFVRYKCFF-SIFCRSQOSA-N	703.328	3.583	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)c1OCc1ccccc1	408972091	PYMRXNPQENSECA-RDRPBHBLSA-N	539.036	3.837	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC#N	409034705	NVRMBUHDTDXNTM-FQWPPLDYSA-N	629.476	3.704	30	40	KHEB	
COc1ccc(/C=C/C(=O)NCc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1OC	105984202	UEXMVDBHCTURDJ-PKNBQFBNSA-N	552.682	3.705	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223306432	MRHTXGPAXDBCDL-NDEPHWFRSA-N	519.667	3.990	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409301138	ZWBCHSUBCIQFDY-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccc(F)cc1	409344541	HEUKHJJTLMQHQZ-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)N=C1C=CC(=[S@](=O)(O)N2CCCCC2)C=C1	409416034	JJDLJDXCJRJBHA-UHFFFAOYSA-N	692.857	3.662	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)nc2sc(C)c(C)c2c1=O	6142964	DLWWRULFKQJUNU-UHFFFAOYSA-N	602.720	3.600	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408766774	RQSHGRIUUHRRGV-YDZHTSKRSA-N	584.426	3.754	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC	408801316	VEGNIMSKSMEAHV-GZTJUZNOSA-N	548.333	3.930	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834914	XKDOEOOAOJKWKW-XOYGFPHKSA-N	582.476	3.780	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	408900024	RAOPQGOEQUPKPG-PDGQHHTCSA-N	513.344	3.925	30	40	KHEB	
O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409362918	UEEZPMYMKAEGRM-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385292	VFUIZQUNLPAYMW-WJGWSCHNSA-N	502.483	3.803	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547211033	HDRTWQOMPOWCRD-QDIOMIFJSA-N	718.115	3.814	30	40	KHEB	biogenic
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@@H](C)O1	8881799	ACZWHSMOFIBEHC-IYBDPMFKSA-N	516.689	3.829	30	40	KHEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br	11907296	YIAWTSDBNFAALZ-LDWQBRBQSA-N	505.456	3.648	30	40	KHEB	
CC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O	85639587	UWSYUCZPPVXEKW-MHUJPXPPSA-N	532.674	3.817	30	40	KHEB	biogenic,in-vitro
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1	101315989	ZEGHBFNMVHEKTO-PKBLUPHSSA-N	529.865	3.955	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918660	UOYVQDADFDNDIO-WGMLAKLVSA-N	593.677	3.897	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547211028	HDRTWQOMPOWCRD-LCNPGCQQSA-N	718.115	3.814	30	40	KHEB	biogenic
C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)o1	12374340	BRCODVTYEHAMJZ-UHFFFAOYSA-N	500.602	3.596	30	40	KHEB	
COc1ccc(NC(=O)COc2ccc(/C=C/C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2OC)cc1	12540208	PWFYALHADIAGMD-PJQLUOCWSA-N	524.595	3.868	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317508	HJYBBFPIRATGGJ-XUDGMRMMSA-N	508.621	3.946	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(OC(C)=O)cc2)c1C	408957313	SQJHVHNKMSWOLH-QUOQSOQVSA-N	619.675	3.540	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC	409033029	KSQCUMBFHYRFKW-OGEXXFCLSA-N	650.750	3.885	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC#N	409034671	QOWWRFGEKWPCAZ-RNHBDSLOSA-N	538.025	3.753	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409037336	NEAXCSSPEZDFBY-FOOJEKODSA-N	628.488	3.814	30	40	KHEB	
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409281788	OGXDNUZQUMZTNB-LLVKDONJSA-N	570.181	3.895	30	40	KHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1	8859475	IUERGISIHBQHDN-LJQANCHMSA-N	520.449	3.823	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)cc2)c1C	9308635	XCMLJBHJCXKUSC-QHCPKHFHSA-N	506.559	3.682	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1	53290690	MKUSULOCYFORIB-DEOSSOPVSA-N	551.441	3.854	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1	53340667	TWJRZJKAYWMRGO-QFIPXVFZSA-N	539.430	3.624	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2	408770313	WCBFGTBNSFHNRN-VVNKCDPRSA-N	597.487	3.590	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408834354	WCAMPOGCYDJJJJ-XOYGFPHKSA-N	552.450	3.772	30	40	KHEB	
CN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)C(=O)NC1=S	408913920	WBFKYULQIQMTMV-MKMNVTDBSA-N	535.217	3.919	30	40	KHEB	
CCOC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409302300	CUMNIBRDFRTIOX-UHFFFAOYSA-N	600.207	3.905	30	40	KHEB	
O=[N+]([O-])c1cc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)o2)ccc1Cl	59514517	KMEOJRTUPKMYAO-MFKUBSTISA-N	512.958	3.966	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)c1	102962528	MQQUUMJBTGQFLL-SBGXGKRISA-N	537.667	3.535	30	40	KHEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)cc1	113561760	RUQIBCYSMAPPED-JOCHJYFZSA-N	532.534	3.882	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408926998	ODEDEQPVFMYPOL-KDSDTBODSA-N	524.577	3.915	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Cl)c(Cl)c1	408948617	KTYUVMAXQYVELF-VZHUXCPHSA-N	537.400	3.514	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O	409132219	ZBNPXKWNICGZCH-LDADJPATSA-N	500.349	3.944	30	40	KHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1I	409238777	BNFBHTNOONVJKV-XDHOZWIPSA-N	548.358	3.987	30	40	KHEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192921	UJGKNJVGIYHVAL-MUUNZHRXSA-N	524.017	3.551	30	40	KHEB	
C=C(C)[C@@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(CC[C@@H](C)CO)c1O	84709280	JOFIZXLDARFSIK-KDOFPFPSSA-N	500.544	3.635	30	40	KHEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96321734	RGHSCMAKULTYNE-CRICUBBOSA-N	503.555	3.892	30	40	KHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OC	102184741	NRAYUJAPMKPBOW-VWLOTQADSA-N	550.663	3.935	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC	118920387	XSVLJDXXHYPGBB-UABWPREISA-N	583.722	3.996	30	40	KHEB	
CCOC(=O)COc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)cc1OC	409033080	KWVKPBPJWQJBDX-GFXGDVFHSA-N	546.177	3.956	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1742370	NQSJAHMELFEAGQ-QKSFETHESA-N	571.567	3.685	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(Cl)cccc1Cl	408951664	NHFLQEPHAIWRGD-FZDRLKPYSA-N	537.400	3.514	30	40	KHEB	
COC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409295660	FWTYUVYVJTWMBF-UHFFFAOYSA-N	554.151	3.572	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	409315399	VEKHPSWYOYNTNZ-UHFFFAOYSA-N	567.194	3.529	30	40	KHEB	
CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409331768	HRETXTJEMUSJCZ-AWEZNQCLSA-N	501.381	3.818	30	40	KHEB	
O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409342813	GVEJBUVFPQRNLA-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1	1531304514	GKEGVMJMEOUQIK-BRJLIKDPSA-N	547.362	3.852	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	2248082	WUEPKDSVFWCMLZ-RCCKNPSSSA-N	521.643	3.856	30	40	KHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859766	GMHKGEWOUHEALA-AREMUKBSSA-N	506.599	3.951	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934684	KIRCESJJXSXZFT-MZNJEOGPSA-N	501.539	3.662	30	40	KHEB	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	70672069	BNCPOOPUSRHSRB-KIIFSIRFSA-N	578.706	3.998	30	40	KHEB	biogenic
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311298	BAROSIBPAASLTQ-IKXRYLQMSA-N	505.456	3.504	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102615063	CDHDNKNERJAYSY-MIOXIQPJSA-N	556.615	3.791	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Br)c2)c1C	102882507	KTQLDRCVWSBBEP-OBVHCKHUSA-N	541.402	3.889	30	40	KHEB	
C=CCOc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956028	RCGZRBCMQVPBHL-AJGOVQJNSA-N	776.366	3.981	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040508	YNBJKSPYPZPDPU-RNHBDSLOSA-N	567.461	3.581	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O	409047457	ULMBKXZFXHHNKX-GQFAGEOISA-N	614.614	3.947	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635085	NRTYYGBSGAVOQS-HIRQAHROSA-N	508.449	3.510	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	102884691	GPJOIJUEJFZFRN-MOBKVPTQSA-N	528.970	3.631	30	40	KHEB	
Cn1c(N/N=C/c2cc(I)c(O)c(I)c2)nc2ccccc21	408648132	CHXUUPYYIMVFCQ-QGMBQPNBSA-N	518.096	3.934	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408816861	MJAAXSZLCVREGK-CVGPFBNFSA-N	567.461	3.581	30	40	KHEB	
N#Cc1ccccc1COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409974	YBPPTJRHSYVSTP-LATRNWQMSA-N	521.327	3.949	30	40	KHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	604405496	OVWHASSEUIBLKN-UEWKMWDESA-N	522.945	3.502	30	40	KHEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	1531303340	CEEDJYMOFBMNSW-NKZWWHGNSA-N	572.416	3.701	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	9124611	IIMDDJRGZWQURJ-XUSGNXJCSA-N	523.567	3.979	30	40	KHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837231	PMWDRZFNRWHGOO-NIYFSFCBSA-N	506.599	3.709	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Br)ccc1O	20309084	SWSHVNLUSPCRPZ-NRFANRHFSA-N	519.367	3.594	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	97954848	WRUBDGGQHKMRDX-DEOSSOPVSA-N	536.581	3.759	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307728	JIAYIOSGAXCEJW-FBILQTODSA-N	515.838	3.783	30	40	KHEB	
CC(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102401836	ZYXNRCTVSCNDEL-CZNAVJSXSA-N	506.599	3.725	30	40	KHEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1	118920826	DSGJHGLCXMRKCC-VUCALMDTSA-N	583.697	3.611	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@@H]4/C(=N\Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@H]5[C@@H]2[C@H]2[C@@H]5[C@@H]4C[C@@H]32)c([N+](=O)[O-])c1	245267838	MPIVYDLQRSARCW-WUEXHNPRSA-N	534.445	3.943	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(C)(C)C)cc1	408953025	OLHVMDNYJYJYCI-IBJKEBSZSA-N	524.618	3.505	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(NC(C)=O)cc2)c1C	408959391	ZMIBMTLPNDUPPV-MHIZIFRVSA-N	618.691	3.573	30	40	KHEB	
O=C(Cn1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c2ccccc21)N1CCOCC1	408960137	CFIQUSAILDGGOZ-QBGQFJQCSA-N	573.719	3.826	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408969832	VHVRUTBYFOLWMB-ASSGYOTOSA-N	671.566	3.615	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC#C)C2=O)cc1I	409039761	DIMSHBGZPPXOFM-UKTHLTGXSA-N	549.127	3.577	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409282687	PGBILOUXPPLREA-UHFFFAOYSA-N	598.612	3.955	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409316055	KSVGKPMPNBHYSP-UHFFFAOYSA-N	572.416	3.530	30	40	KHEB	
N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCN(c2ccc(F)cc2)CC1	6150906	KGBVWIBSJREALX-JOCHJYFZSA-N	524.556	3.748	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	8895378	AUDPHPIIFBEYCI-SFHVURJKSA-N	509.496	3.938	30	40	KHEB	
Clc1ccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c(Cl)c1	33388335	QBBYLEJZHDSBBI-QFEZKATASA-N	504.378	3.558	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	35396064	OMFYJLGJUIYCMO-XDCJIHQESA-N	501.601	3.521	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97967418	KEGZKVPVLZEKKB-MUUNZHRXSA-N	564.635	3.722	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	98045774	NBZCWOOWJURDBG-ZDGAQAAHSA-N	676.529	3.994	30	40	KHEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(O)cc1	102169093	AQHSUFQXOUMYOH-CJJGVWJISA-N	508.615	3.879	30	40	KHEB	
Cc1c(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	107571978	RNCPSTZVFYBGFD-OVXWJCGASA-N	520.637	3.727	30	40	KHEB	
COCc1cc(C)nc(NN=Cc2cc(I)c(O)c(I)c2)c1C#N	408730662	SYAMEZXRXWIUNR-UHFFFAOYSA-N	548.122	3.769	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408821905	AHFCAXOUEDMEQC-PBMMVTTKSA-N	534.634	3.770	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC)c(I)c1	408951320	NBICFAKVFPBWOU-MKMZGFOXSA-N	764.355	3.815	30	40	KHEB	
N#Cc1ccccc1Cn1c(=O)n(CCCCCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2sccc21	101318948	RACLRPKDQSLCES-UHFFFAOYSA-N	530.606	3.750	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCCC)cc2)cc1	102859734	HYZBRAPWXKVFJB-CJJGVWJISA-N	506.599	3.794	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118919414	FWMWFDLLCADIPD-KQZAHRAUSA-N	587.783	3.513	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921220	XBTXBBSBVZSQOF-AVSHVNPLSA-N	603.716	3.656	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(F)cc2)c1	408955923	RAJIHPXQQBQGLO-KKPDBWAYSA-N	592.624	3.925	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409389685	RGLMFFIJTYVKMY-CZNAVJSXSA-N	550.615	3.916	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(Cc4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	8921828	OHBZRSZBCVOPQI-JWGURIENSA-N	517.680	3.712	30	40	KHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1	9178036	CDXAFKXEJNHOOW-IBGZPJMESA-N	520.449	3.823	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	38139795	ZBFKUUHMLDRHPD-GKVSMKOHSA-N	533.581	3.901	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(OC)c1	408951284	MZJYXAQTFJJYCN-PRDLAHEZSA-N	648.669	3.523	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408951630	UTADOYKFBCLXKM-MJRUJHQZSA-N	688.540	3.831	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409385633	BPNKTZIHABHPLG-TXTDGAROSA-N	592.677	3.794	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	101056301	DVRMOQGJTUVVGF-YBEGLDIGSA-N	537.176	3.836	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC	118920385	XSVLJDXXHYPGBB-XQEYLQQESA-N	583.722	3.996	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	254131821	HWEBHJHXHLVOBR-BDXIJFLYSA-N	723.772	3.811	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	408928002	UDRIKEGEUPSIFH-FHMSYZJOSA-N	538.625	3.972	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(C#N)cc2)c1	408942445	DOJSSEMQFFBSOE-LNVJTYIDSA-N	599.644	3.658	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(Cl)c1	408951811	NLVXBPJXDQWPSX-JABXYRPJSA-N	567.426	3.523	30	40	KHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1	409344710	IBLAUYDMIBPNAS-UHFFFAOYSA-N	502.502	3.878	30	40	KHEB	
COC(=O)COc1cccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)c1	604404319	FBLRPRBBFIAWRV-MYFDSQFMSA-N	612.031	3.920	30	40	KHEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	13774607	HJSMVOBJZDHKSG-RQLGBQGVSA-N	510.999	3.635	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15952853	OYYUMQNPOFFYMP-CCLHPLFOSA-N	518.610	3.875	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101301306	HDNXNDJWCHVIRE-LDSXRLKVSA-N	508.065	3.867	30	40	KHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709806	UXENEEVTKIMCQY-FQEVSTJZSA-N	525.602	3.725	30	40	KHEB	
N=C(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)ON)/C=C1/Sc2ccccc2N1CCCS(=O)(=O)O	334157166	GIBGJVNSRIUDAG-DRTAWHOGSA-N	582.751	3.802	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc(C(F)(F)F)c1	408537501	VSZZOXSADGKSLQ-AWEZNQCLSA-N	501.202	3.912	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1ccc2ccccc2c1	1655558	KUTFCXHGWIVEGF-XIEYBQDHSA-N	504.630	3.658	30	40	KHEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	217345540	WCZQHCTZWXAWQV-AIIKBPKLSA-N	747.886	3.547	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	409324064	RUMQAKRGTAFLNY-UHFFFAOYSA-N	581.221	3.919	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC(=O)O	409336747	QFLQDHQKGCWVHG-WQRHYEAKSA-N	513.344	3.870	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531347551	NKXMAASAVUARPE-UVHMKAGCSA-N	592.834	3.793	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	100274993	UBUGIGUXIXARHF-ORLXONFSSA-N	504.583	3.855	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O	102980634	TXXKETIGJASKBB-ZMOGYAJESA-N	530.515	3.566	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	118918710	BNCPOOPUSRHSRB-KASLPLCASA-N	578.706	3.998	30	40	KHEB	
O=[N+]([O-])c1ccc(-n2cccc2/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1	408721039	IRNZWKXUSOUSMG-FMCGGJTJSA-N	520.307	3.508	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(C)cc1	408824674	IWNBLHIQCAFIPO-SJJVXOANSA-N	510.619	3.893	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408835135	MNOQQCJLOSFQHM-WLGHQHAYSA-N	537.037	3.781	30	40	KHEB	
C/N=C1/S/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C(=O)N1C	408928851	FIWXYPUROYVFCC-FYSQBISVSA-N	555.369	3.988	30	40	KHEB	
C=CCn1c(C)c(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408958489	WANYFIDDTNXXQO-CXEJKDRBSA-N	561.639	3.656	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC(=O)OC(C)C	409358715	LITQZPXKWCPFJT-UHFFFAOYSA-N	569.206	3.848	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c([N+](=O)[O-])c1	1531259042	SSHFVTUITLBRTC-BCFXSHNWSA-N	503.309	3.926	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CC)c2ccccc23)cc1C	9557627	OBJBMWYBEJNMSG-ACSYHNTCSA-N	502.567	3.838	30	40	KHEB	
COC(=O)c1ccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(F)cc3)c2=O)cc1	97981758	WKRAQSYFBQYNGJ-VCBWMQEFSA-N	646.722	3.791	30	40	KHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	98046626	YIRCGCATNXTCFA-INIZCTEOSA-N	527.580	3.881	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	408770076	SJSDRTWBXSKDIE-VVNKCDPRSA-N	597.487	3.590	30	40	KHEB	
C#CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408833116	RNKDIBSDXLCMLG-CMISJSSVSA-N	525.630	3.785	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc(C(=O)O)cc1	409406356	QDYDEXAXJDMYGE-SNHGZMDHSA-N	525.355	3.876	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1OC	8951682	RPCZBVNWKNZYAM-IBWUJUOBSA-N	517.994	3.711	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)c(C)c3)c2=O)c1OC	9454032	HXZYJNZDRQTBLQ-DSFHFWDRSA-N	525.630	3.983	30	40	KHEB	
c1ccc(NN=C2c3cc(OCCN4CCOCC4)ccc3-c3ccc(OCCN4CCOCC4)cc32)cc1	24980635	GVZQKPOWBKRIBS-UHFFFAOYSA-N	528.653	3.954	30	40	KHEB	
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692215	AOAPAYABMHKKSZ-MLFXSVINSA-N	531.694	3.557	30	40	KHEB	biogenic
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(OC)ccc21	100875908	GOIOJJVYKURMSW-RQZHXJHFSA-N	505.621	3.906	30	40	KHEB	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2cccc(S(=O)(=O)N(C)C)c2)N(CC(C)C)C1=O	102962568	FQJIHOWCOBTLRJ-VHAJSEAWSA-N	518.661	3.562	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408925664	SENSNVGWXOSFCI-NKYAOSOXSA-N	565.607	3.567	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccc(C#N)cc1	408937950	AFYUKDRYBLTUPB-LYJQGQSASA-N	599.644	3.658	30	40	KHEB	
CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409303689	HSHMUFNAMVFRMP-UHFFFAOYSA-N	563.611	3.871	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)O	409319079	ZURAJZGTQJWCRP-UHFFFAOYSA-N	501.381	3.913	30	40	KHEB	
Cc1cc(C)c2c(c1)cc(C)c1nnc(SCC(=O)N=C3C=CC(=[S@](=O)(O)N4CCCC4)C=C3)n12	409415962	AOAXDDPYNMZTIE-UHFFFAOYSA-N	509.657	3.934	30	40	KHEB	
CCCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2298235	CXWJBYBYQKLQSF-UHFFFAOYSA-O	529.436	3.955	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)cc2)N(C[C@H]2CCCO2)C1=O	15912653	IWPVLAZHOQOLBH-HTIDCGSISA-N	502.524	3.882	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	19997584	QAEJNUJFMJUUPS-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
COc1ccc(C(=O)O[C@@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@](C)(OC(=O)C=C(C)C)[C@@H]32)cc1OC	35780324	REYNGRMDLJMCID-PJVUQBDPSA-N	524.566	3.904	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1	97967261	GGMKKHMIDDPAMA-QHCPKHFHSA-N	582.506	3.544	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(Cl)cc1	102867627	IBAJTISACTYZOC-HOGKFDNTSA-N	519.019	3.583	30	40	KHEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1	218004696	AZHDMXSXLRQBQI-NIRIFSCTSA-N	546.620	3.776	30	40	KHEB	
COc1c(I)cc(I)cc1/C=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1	408734277	WAXLWUDQZQUOJX-UUYOSTAYSA-N	619.249	3.736	30	40	KHEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408940836	CLTKNZZHPPRKNS-DYFOLZOOSA-N	584.670	3.785	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCC)c2ccccc12	408947427	JGQFJZXOHFQGFX-IFPDJJBRSA-N	562.623	3.759	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408969940	XIDIDHSSANJOIU-JUNLCRQGSA-N	612.704	3.997	30	40	KHEB	
COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409278367	DESZXBNBYVRFMN-UHFFFAOYSA-N	568.586	3.947	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409293919	KAAZWCGQFYAKSY-CYBMUJFWSA-N	547.362	3.851	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1779835	RNTNJGCJZFGHOR-LJJBLSSYSA-N	508.983	3.543	30	40	KHEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8383797	FVVSDAYSCGHZQU-NDEPHWFRSA-N	566.651	3.946	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635392	IFXQXFZQEMGTMJ-YBZSAHNDSA-N	508.449	3.510	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	408835555	NUUQSFVLFKFUNX-NTUHNPAUSA-N	505.310	3.698	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OC)c1	408938494	ANNMGJDNGTWLJV-PNPAMGJOSA-N	682.512	3.608	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OC(C)C	408954086	PEQIAMJDHUQYFL-OZZGVXJDSA-N	605.486	3.757	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408999058	VZXRJUUHSCHNKR-KMBIYUNPSA-N	564.660	3.648	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409019288	WHMAUSQKDSRXIN-XKGHIZKOSA-N	608.713	3.665	30	40	KHEB	
CC(=O)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409278904	HBMHCYUFCLRPLE-UHFFFAOYSA-N	524.125	3.946	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409322837	LSPGTHREFNIUNT-UHFFFAOYSA-N	543.418	3.970	30	40	KHEB	
COc1cc([C@H](CC(=O)N2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138683	FIGIPVAAKCYAED-IGWBVUALSA-N	602.036	3.839	30	40	KHEB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(F)cc1	2174191	MQSNPOSRYMSZHG-HCWVEKLQSA-N	539.588	3.977	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808658	JIHQBLLUOYESQC-BGNUGKJSSA-N	616.623	3.618	30	40	KHEB	
C/C(=N/NC(=S)N1CCC(C2CCN(C(=S)N/N=C(\C)c3ccccn3)CC2)CC1)c1ccccn1	17140999	MOOLQJQPXAPSKQ-GOLAWLNDSA-N	522.748	3.798	30	40	KHEB	
O=C(CSc1nc(=O)c2c(-c3ccccc3)csc2[nH]1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	97979028	ORADJSYGMOZACT-UHFFFAOYSA-N	539.664	3.853	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OCC	408804794	ZLAINQWCXCABSU-GZTJUZNOSA-N	544.345	3.985	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc(OCC#N)cc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408825400	AIUODTHCWRGNLP-WVWKGNOCSA-N	602.978	3.799	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408948922	RTAMUXHYKUDFNH-MJRUJHQZSA-N	641.540	3.989	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1	409341545	FDKFOZRVUZMWLC-UHFFFAOYSA-N	512.276	3.851	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	15880022	PHYBJCDXCMOAAP-KFSOKAEPSA-N	509.555	3.793	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682395	KZNGNOXXKFAORJ-YJADQXIJSA-N	525.026	3.894	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccco1	97939447	LAKCPEXRCBQEGI-UHFFFAOYSA-N	525.616	3.663	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102645568	OCSFWWDTEHCJFO-YMMFOPJESA-N	587.467	3.631	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCCOc1ccc(OC)cc1	107808105	ZWGKOPXTYLRZFW-NTUHNPAUSA-N	510.616	3.991	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccccc1	408980609	GBBRMBJLTYQYGB-OCKNXMHGSA-N	521.598	3.838	30	40	KHEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409137369	WQRXMHYLKAHKRU-ZHZULCJRSA-N	531.612	3.507	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)OC	409293633	ZFTMZEAHKOHMSV-UHFFFAOYSA-N	600.207	3.905	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	8399684	INXDJEBUPINPCU-QTTRZTASSA-N	538.629	3.996	30	40	KHEB	
O=C(COC(=O)C[C@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	97979082	NOOOEUOSCHWMOE-SANMLTNESA-N	576.675	3.981	30	40	KHEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@]14OC(C)(C)O[C@H]24)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	100359551	BUIOICHSTAZKPY-IKXQPYAPSA-N	532.630	3.663	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCc1ccccc1F	101394760	OQPNAVQUZVJQAV-XSBGCYDXSA-N	528.587	3.763	30	40	KHEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	257414847	FGZLCLGKDVEDKX-CHWNNVRTSA-N	502.604	3.596	30	40	KHEB	biogenic,in-vitro
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409287522	WCKZPOQYEPZHIC-LLVKDONJSA-N	508.756	3.952	30	40	KHEB	
COCCOCc1ccc(CNC(=O)c2csc(Nc3cc(C4CCN(CC#N)CC4)nc(C)n3)n2)cc1	585294153	OVLZYFFABFWOTN-UHFFFAOYSA-N	535.674	3.781	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1C	9557622	OBJBMWYBEJNMSG-WRONEBCDSA-N	502.567	3.838	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(F)cc1	14154268	YOXMQXYKYQGXSX-UHFFFAOYSA-N	511.575	3.974	30	40	KHEB	
CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(=O)O	16688173	LGAUFGKSRXIAKW-NRFANRHFSA-N	505.390	3.830	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O	53319413	AVHTVLQWLRJOBY-JOCHJYFZSA-N	570.396	3.800	30	40	KHEB	
Cc1c(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccn2c1C(=O)c1ccc(F)cc1	97980890	OVJDDAFFXWSAQX-UXHLAJHPSA-N	579.679	3.959	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	101072271	WCZNMQGBJBITSA-COUQNMRISA-N	539.430	3.549	30	40	KHEB	
CCOC(=O)C1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)CC1	103670807	XYZNLPKFSZFZID-QOMWVZHYSA-N	547.427	3.977	30	40	KHEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	169717666	BTVYFIMKUHNOBZ-VJMRJFDFSA-N	695.762	3.630	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC#N)c(I)c1	408790060	MVXSQVWQGDIYQX-LJQANCHMSA-N	512.303	3.935	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)cc1	408955296	QIFASMHQKNMWKN-GZTRXLOHSA-N	606.632	3.644	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409323092	NALQBSGQLGHUEL-INIZCTEOSA-N	572.416	3.701	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(OC)c1	409325890	CIEVGIAKTRZBAT-UHFFFAOYSA-N	518.364	3.563	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1Oc1ccc([N+](=O)[O-])cn1	409358103	KHUFQLMOVZKERT-UHFFFAOYSA-N	512.276	3.851	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccc(F)cc1	409361581	SSAZCQLOXXBOKC-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390205	TVKYHEKLNAAJHE-NXLSWJSLSA-N	538.654	3.838	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O	20100603	NEQPICKOHHMDPB-HSZRJFAPSA-N	500.979	3.745	30	40	KHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317775	MSJXKWXLKNZGIK-OOADYSHXSA-N	518.442	3.863	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C(=O)NC1=S	408902953	SQFIYTGXQQOSDW-LICLKQGHSA-N	544.427	3.596	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2	408919826	CZFADIKDFZAJHG-FCKOQQNDSA-N	567.461	3.581	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408937966	RHKFKRCGVDYCAK-BZNKKWMXSA-N	676.529	3.994	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1	1531329312	RCBGVGTWZWPKNX-KBKYJPHKSA-N	521.799	3.910	30	40	KHEB	
CO[C@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921670	JCSXKIONPSDJBE-UDFVPUEDSA-N	526.563	3.523	30	40	KHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)c2C#N)C1	9391477	DSYVOKVMYKXEEQ-UHFFFAOYSA-N	520.636	3.918	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697263	FUVDYCXBYAAAMB-CRLDUMOXSA-N	569.743	3.950	30	40	KHEB	biogenic
CC(C)CN(CC(C)C)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(C(N)=O)CC2)cc1[N+](=O)[O-]	100084507	GVENIJRTOBVOEG-WKULSOCRSA-N	603.702	3.953	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	107968904	KTURYHVTZBUHDG-QGZVFWFLSA-N	524.603	3.840	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	253531203	YSERMVLNNCPEPQ-LBFXDGLHSA-N	732.891	3.781	30	40	KHEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	408947721	JNYGPVIVYHJYCJ-ZMINGMPZSA-N	613.023	3.819	30	40	KHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@H](C)C(=O)O	409249667	VCHQDVUEPYQWNS-SNDDMCMJSA-N	525.627	3.873	30	40	KHEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccccc1F	409408507	YBIISLFNGRQLQQ-YKTUVVHCSA-N	512.335	3.747	30	40	KHEB	
COCc1nc2ccc(N/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)cc2[nH]1	604406381	UHLDPWCMOWKVFW-LKCKWYFFSA-N	503.511	3.703	30	40	KHEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)N1CCOCC1	1531339390	MDFSFKZQFGZMHA-JEWIKEISSA-N	527.419	3.792	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	27021271	LYDMXYZUNLBWTA-PGMHBOJBSA-N	521.643	3.856	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccc(I)cc1	408741718	NKYRTKJYVZCIMC-IEEVUCOHSA-N	528.169	3.820	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S	408903643	VHBSWSNXZQKHRI-OQLLNIDSSA-N	505.365	3.989	30	40	KHEB	
C=CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408942455	DORVCWCLZUQENM-BFLMKNSRSA-N	633.496	3.543	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)OC	409306849	QXPLXIDOVFJPGC-UHFFFAOYSA-N	523.181	3.918	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	1531312257	OXOHTYIMHIGBIH-ZFILKEQLSA-N	533.335	3.762	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1OC	17574510	UALNPHZZBNFEHQ-VULFUBBASA-N	522.543	3.558	30	40	KHEB	
COC(=O)c1ccc(C(=O)OC)c(NC(=S)/N=C(\NCc2ccccc2)Nc2nc(C)cc(C)n2)c1	18083924	RFYVBLUYIHCSOL-UHFFFAOYSA-N	506.588	3.621	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	97981969	MMWHCMLLQZKBOL-ZSUDGOGXSA-N	584.651	3.965	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834917	XKDOEOOAOJKWKW-YJADQXIJSA-N	582.476	3.780	30	40	KHEB	
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)C2=O)c1	408853969	UPYUVBNDXKLRGK-SFQUDFHCSA-N	514.332	3.815	30	40	KHEB	
CCCOc1c(OC)cccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n21	409011094	DOHNJOLVJJLKMM-QWYUUOJISA-N	621.712	3.523	30	40	KHEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409278075	CVHYUSKZXIDNDS-UHFFFAOYSA-N	503.309	3.625	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	1099076	FNTYDAKGAMZTMZ-RUZDIDTESA-N	552.605	3.860	30	40	KHEB	
Cc1ccc(/C(=N\CS(=O)(=O)c2ccccc2)n2c(=O)nc(-c3ccc(C)cc3)n(CS(=O)(=O)c3ccccc3)c2=O)cc1	150347511	YRCXYMFRJHBQTG-XPXRSFDGSA-N	628.732	3.847	30	40	KHEB	
O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409355088	IWHJCSBOCVZMDK-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97956938	YPHWDYFGSWWHFM-AREMUKBSSA-N	542.604	3.931	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	102874026	LIAFSJAZMDQIPG-BUANBSPESA-N	527.618	3.589	30	40	KHEB	
O=S(=O)(c1ccc(OCC(O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H]4CO4)cc3)cc2)cc1)c1ccc(OC[C@@H]2CO2)cc1	150369311	ARLVPGSROROOFC-GCSSYWRQSA-N	668.742	3.726	30	40	KHEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(Cl)ccc1OC	408943636	LRHFFNKZABZVQF-DKOMQPSQSA-N	533.009	3.548	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)OC)c(OC)c1	409302859	GVZDLYROAGFUDZ-UHFFFAOYSA-N	553.207	3.927	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1	1531382841	OLFLZUZNNNBELN-OCSSWDANSA-N	624.435	3.797	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33552666	PFWNLARQMYPLPH-INIZCTEOSA-N	510.576	3.911	30	40	KHEB	
N#Cc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1	82158279	JAALGXQNNUUENT-UHFFFAOYSA-N	505.215	3.814	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1	101069826	NFCBICSGZIMDEQ-YDJIHCHBSA-N	505.796	3.856	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305143	OCTVVCPOGLFJMX-DZQKVFKYSA-N	531.656	3.995	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102527798	UOVJXGHUWJRMMM-BUANBSPESA-N	506.559	3.525	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	102713256	GUHXNMANVSENPC-GHNGSUTGSA-N	509.496	3.781	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118919001	ZRFNLVFXMGHTOG-RDDPPDQZSA-N	581.754	3.903	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408835121	MMOIRAAAFKABBM-NLZIUFDSSA-N	551.462	3.881	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409345967	LYUZVIUEBITIDU-UHFFFAOYSA-N	524.755	3.741	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1	409403821	JDCHIWSKEMLPML-PCNTZYQVSA-N	603.388	3.988	30	40	KHEB	
CN1C(=O)N(C)[C@]2(c3ccccc3)NN3C(=N[C@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O	1060131	IQQMFWLPALEOJT-IZLXSDGUSA-N	507.575	3.903	30	40	KHEB	
CC(C)(CNC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](O)C(=O)O	12877863	DJELLPCXWOFHAT-MGRBCCQOSA-N	517.663	3.798	30	40	KHEB	biogenic
CC1=C[C@H]2[C@]3(O)[C@@H](C=C(CO)C[C@]2(O)C1=O)[C@@H]1C(C)(C)[C@]1(OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H]3C	44306948	FQHYQCXMFZHLAE-PNEATKGUSA-N	572.654	3.660	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97970743	XBOBAVNPHBWEJC-HHHXNRCGSA-N	552.624	3.556	30	40	KHEB	
CCOC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OCC(N)=O)c(OCC)c3)S2)cc1	103070677	IXUYUXHVNNLJBE-WOJGMQOQSA-N	548.415	3.780	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408941062	JOVCZWCTKYGWMN-CBRVFMNDSA-N	627.513	3.599	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959094	YGQTUBPFZLNYAX-MKVNXLJRSA-N	728.391	3.674	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408998747	QFZVOUXQPCDQPA-KMBIYUNPSA-N	564.660	3.648	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	409323595	ONXMGHYPJOVMFL-GOSISDBHSA-N	570.488	3.858	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409409243	UTCGHSSXSXWIGQ-VCSATFKPSA-N	525.783	3.583	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	1531303823	RUMQAKRGTAFLNY-KIBLKLHPSA-N	581.221	3.919	30	40	KHEB	
C=CCn1c(SCC(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O	9003925	VHQGCFHCLSBZCL-SFHVURJKSA-N	517.698	3.747	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102866642	KBOVAYYHYNTLQC-ZZIWUOEGSA-N	549.580	3.851	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102880265	OMGGICJFXPFVJP-SELCWUDQSA-N	509.496	3.781	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565136	HWMLILMNJJUCKR-MXSFIFILSA-N	526.387	3.914	30	40	KHEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409038002	ZGADZLIWDZCKJV-BOSNVITPSA-N	564.601	3.902	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409096661	KURNBIOOBYHRHS-KZVLXBEFSA-N	521.042	3.659	30	40	KHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCCN2CCOCC2)cc1	15911826	UVXVIKFQOCPRHN-XOFWUJAUSA-N	518.586	3.656	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33552667	PFWNLARQMYPLPH-MRXNPFEDSA-N	510.576	3.911	30	40	KHEB	
COc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2ccc(OC)c(OC)c2OC)c(=O)n1-c1ccccc1	97968715	WFPXCQAXACNNHF-CYRWGSDVSA-N	543.601	3.725	30	40	KHEB	
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(C#N)/C(O)=N/c1ccc(OC)c(OC)c1	97981813	IYWHLXAEBPXCSC-OYTLBTPQSA-N	558.454	3.517	30	40	KHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC	98000269	BCNOPEKIQWHXQS-DEOSSOPVSA-N	594.672	3.664	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1OCC	101310638	OSTIYUBMFIRXKP-QTTRZTASSA-N	594.686	3.788	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(Cl)c1Cl	408948106	KDHYQWWMGKHAID-LFKJFJPFSA-N	537.400	3.514	30	40	KHEB	
O=C1C(=NNc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N(c2ccccc2)N1c1ccccc1	1563190	UKUNQXPPXOSKSR-UHFFFAOYSA-N	518.580	3.707	30	40	KHEB	
Fc1ccccc1COc1ccc(Cl)cc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	8722612	ZQMPVQDUEDSRHN-STBIYBPSSA-N	527.000	3.967	30	40	KHEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@H]2CCCO2)cc1	15911496	UPHBUCVDIAKDET-XANSMEGUSA-N	514.560	3.751	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697252	FUVDYCXBYAAAMB-UUSWFWLSSA-N	569.743	3.950	30	40	KHEB	biogenic
CCOc1cc(Br)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311255	IMNKVAJCHXAGOF-CZHUJUOQSA-N	519.483	3.894	30	40	KHEB	
C=CCN(c1ccc(F)cc1)S(=O)(=O)c1cc(C(=O)Nc2cccc3c(=O)[nH][nH]c(=O)c23)ccc1Cl	102918456	YWFKUWXTJRSMCJ-UHFFFAOYSA-N	528.949	3.643	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408983210	GFSNMGAXQXYADD-SOEBIRPASA-N	520.610	3.948	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	409309010	ZZLKREUIXBHOFF-UHFFFAOYSA-N	571.472	3.975	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cn1	409408691	ZBNYYNHHXQJBHU-BIPCEHGGSA-N	560.304	3.536	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	9124612	IIMDDJRGZWQURJ-GTJPDFRWSA-N	523.567	3.979	30	40	KHEB	
O=S(=O)(c1ccc(OCC(O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H]4CO4)cc3)cc2)cc1)c1ccc(OC[C@@H]2CO2)cc1	150369309	ARLVPGSROROOFC-FQLXRVMXSA-N	668.742	3.726	30	40	KHEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	224302069	PSCVGPAGNPANSU-LJQANCHMSA-N	518.642	3.728	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1OC(C)=O	263598786	IGDMPTXQUGESNO-RGPFCTEUSA-N	811.878	3.675	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I	408768900	LJCXKMLBRKOIIM-GZTJUZNOSA-N	500.292	3.586	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408936532	KVVHZQUZEYUYPB-MHWRWJLKSA-N	563.304	3.829	30	40	KHEB	
C#CCOc1c(OC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c1Br	409400569	UHULPNRAXACJKU-UVTDQMKNSA-N	506.150	3.694	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC#N)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547139303	MPBDOTIQKHZPGN-XYQNDFJNSA-N	568.966	3.634	30	40	KHEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9312839	CSNACBOZTUVUQC-YJBPAFNHSA-N	506.599	3.950	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	35127101	QVNVCLFWVZSZME-INIZCTEOSA-N	510.576	3.532	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=O)CCN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(F)cc23)n1	101992263	GNKROWWWWAMQFF-UHFFFAOYSA-N	527.560	3.527	30	40	KHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102713528	VPYVUQNBHQRBBD-ONQGDUAMSA-N	538.641	3.888	30	40	KHEB	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254079226	SFIMJDKEAAKAPV-WNNFNSIMSA-N	753.842	3.990	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257199073	RHESVOZCQUDOQI-FNZHKYNWSA-N	638.802	3.900	30	40	KHEB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CCC(=O)O)[C@]12C	257380397	ASPCIAWQVXVATP-LMVBKDJUSA-N	516.631	3.676	30	40	KHEB	endogenous,in-man
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	257529991	RERVSJVGWKIGTJ-MHGLJYFRSA-N	518.691	3.923	30	40	KHEB	endogenous,in-man
C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954313	PJTKMXYRITVKTB-VQUZJZKESA-N	603.072	3.824	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)OC	409284517	RMEOYMAJPRYYFZ-CQSZACIVSA-N	501.381	3.610	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc([N+](=O)[O-])ccc3OCc3ccccc3C#N)C2=O)o1	409400308	ODKOMKCTAOGIPI-JAIQZWGSSA-N	502.439	3.518	30	40	KHEB	
CC(C)(O)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@@H](O)C[C@]2(C)[C@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@@]12C	669680393	NISPVUDLMHQFRQ-MZZBXGSESA-N	514.659	3.619	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9008161	YFEWFMIXWWBLBY-AYWGPLOBSA-N	524.570	3.841	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	9271199	XWICIJWTEVANBY-FQEVSTJZSA-N	518.408	3.711	30	40	KHEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9353493	QAEYUALPGVZKLO-HGZLRSGXSA-N	520.626	3.943	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C\c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)C1=O	100274990	UBUGIGUXIXARHF-OENGVYFNSA-N	504.583	3.855	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1	408948822	KXMMUDNVRGWFSZ-QOZUPEJLSA-N	650.483	3.665	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409088454	FNGHBNDMBMVCNN-YXDQGSNCSA-N	612.502	3.870	30	40	KHEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OCc2ccc(Cl)cc2)c1	28466704	BZWVHEHKDWDWME-NRFANRHFSA-N	509.946	3.865	30	40	KHEB	
C[C@@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	61868511	IWXPROKHEBARAN-HUUCEWRRSA-N	503.418	3.996	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C3[C@H]4C5C6[C@@H]4C([C@H]2COS(=O)(=O)c2ccc(C)cc2)[C@H]6[C@H]53)cc1	100970549	QYMXRSPBZWPUFR-TYVUURDTSA-N	500.638	3.644	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408726215	JZOGBYHVXMXLEB-OGLMXYFKSA-N	587.553	3.937	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c(I)c2)C(=O)NC1=S	408903339	RBZMWMAMECIPMR-LFIBNONCSA-N	504.349	3.683	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408986568	NBZYKQSAPASPCV-HRLSHZPLSA-N	550.636	3.956	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(I)c1	1531245002	HDXCQPGZOLXJJN-OPEKNORGSA-N	583.224	3.853	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2ccc(C=O)cc2)cc1	1702581	LVRMKEYJIDODQY-UHFFFAOYSA-N	517.625	3.733	30	40	KHEB	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692324	UHPBLLBHBKEUSD-FVEWUJDXSA-N	545.721	3.947	30	40	KHEB	biogenic
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1	101101118	MCVPULNYPMETKH-BUANBSPESA-N	539.430	3.549	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101301311	HDNXNDJWCHVIRE-UIJGKTELSA-N	508.065	3.867	30	40	KHEB	
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317773	MSJXKWXLKNZGIK-JROKQLJMSA-N	518.442	3.863	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	257529990	RERVSJVGWKIGTJ-LQPYJWJESA-N	518.691	3.923	30	40	KHEB	endogenous,in-man
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C1=O	409072109	BGQJHPKWXOYORV-XNTDXEJSSA-N	517.341	3.854	30	40	KHEB	
COc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1	409273925	AHBFGXBPARPLSV-UHFFFAOYSA-N	557.445	3.585	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(F)cc1	9108570	OFJSVHMJJSEQDB-JBCNATCCSA-N	503.368	3.732	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	97955165	QUUXULHUIHFDGJ-YEJXKQKISA-N	531.403	3.627	30	40	KHEB	
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCc1ccccc1	104048686	HODGDSHTXOUQDO-YIPNQBBMSA-N	562.662	3.740	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409070822	HABLECQSELNNJT-PXLXIMEGSA-N	536.537	3.997	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O	409292255	SQSOYJWYRSAHQP-LBPRGKRZSA-N	503.309	3.925	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OC	409386254	MCCYDAGQSAOADG-KGENOOAVSA-N	508.596	3.759	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390207	TVKYHEKLNAAJHE-SBXHHDGASA-N	538.654	3.838	30	40	KHEB	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC	524729451	UNLIKDUXSSCWIM-DARGTVEUSA-N	527.957	3.855	30	40	KHEB	biogenic
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)N2CCOCC2)c1	1531275223	ICHFTBGDNVTLCL-VSWHYLHOSA-N	527.419	3.792	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20309043	SRCCJNUEFFXDMJ-DEOSSOPVSA-N	531.005	3.754	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)cc1	98001376	OJXKYMIINHMBIX-FSJBWODESA-N	529.355	3.583	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102881631	MUDLMOQOFJLZEE-PMLJWHLSSA-N	545.430	3.860	30	40	KHEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3c(OCC#N)ccc4ccccc34)c2=O)=N1	409039051	WAYKWCSFRPDRLN-OGRZUZBBSA-N	509.587	3.854	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1OC	101316168	FQMYCGLDDSLEAU-XIRWQIPHSA-N	559.891	3.964	30	40	KHEB	
COc1ccc(OC)c(NC(=O)C[C@H]2S/C(=N/c3ccc(F)cc3)N(CCCN3CCOCC3)C2=O)c1	102961876	QFHPRGIHOGKOAS-ZKZPFDSASA-N	530.622	3.526	30	40	KHEB	
O=S(=O)(c1ccc(/N=C\c2ccc(N(CCO)CCO)cc2)cc1)c1ccc(/N=C\c2ccc(N(CCO)CCO)cc2)cc1	104114987	JNWXXRGORSPZKD-SDURLSCFSA-N	630.767	3.603	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)/C(C)=C/COC(C)=O	248339332	STOYMKJWHHPSDH-XSKPQOOUSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc(C(=O)O)cc2)C(=O)NC1=S	408903098	ULRFRYHMUMFATR-GZTJUZNOSA-N	501.358	3.539	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(Br)c1	408955209	QBEZCXKRAOQZCF-BGINGSEISA-N	681.338	3.634	30	40	KHEB	
N#Cc1ccccc1COc1c(I)cc(I)cc1/C=C1/NC(=O)NC1=O	409047184	NNADJBZXJYYKDS-GIDUJCDVSA-N	571.112	3.527	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)O)c([N+](=O)[O-])c1	409278809	FLSONSPPYUBQQI-UHFFFAOYSA-N	509.700	3.629	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN(C)C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547208881	SYWMOTFQMITDQT-IGWBVUALSA-N	601.052	3.673	30	40	KHEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1OC	8837929	YYHTWONKXOOXOO-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9374981	SHLIXZRJMUJMDN-HUPAGYGUSA-N	506.599	3.553	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)cc1OC	15910590	GADAJEPYXDDVCW-YDZHTSKRSA-N	500.489	3.557	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C(=O)OC)cc1	20219779	TZFOKYVVGLANSD-DEOSSOPVSA-N	504.587	3.740	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl	32634735	VAWZCMMULBEZQV-KJSDEICGSA-N	508.449	3.510	30	40	KHEB	
N#C[C@@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	97951114	OUHJRWAOFBKJRQ-XMMPIXPASA-N	534.620	3.647	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1ccc(C(=O)OC)cc1	101162907	VGMBIVRNEPCHAT-OAQYLSRUSA-N	531.403	3.861	30	40	KHEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299520	RINRDQNTYZPZEN-IFKSUAARSA-N	541.695	3.612	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(OC)c(OC)c1	102928129	NHMGZXIOCOVXCK-QKJBWNOYSA-N	506.603	3.814	30	40	KHEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3cccc(Br)c3)CC2)s1	224335084	NVMIGRTVZFXEPG-UHFFFAOYSA-N	517.496	3.759	30	40	KHEB	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	257372318	NISPVUDLMHQFRQ-YCIJIENXSA-N	514.659	3.619	30	40	KHEB	
COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408748986	DEWHIXSODNRRFK-FMQZQXMHSA-N	524.056	3.654	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC	408828417	DXBCNGFMPDFLOH-OWXSRONMSA-N	518.635	3.852	30	40	KHEB	
COc1cc(/C=N\N2C(=O)CSC2=S)cc(I)c1OCc1ccccc1C#N	409332991	UECCIUMOFMHTJS-AFPJDJCSSA-N	523.377	3.945	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409352582	DLVCFGHATOICSF-UHFFFAOYSA-N	527.247	3.751	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	6023660	CNQXZGGLHRZMEC-JOCHJYFZSA-N	528.970	3.788	30	40	KHEB	
CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)c1	13113138	GNIIBBAUIQVPRF-GOSISDBHSA-N	500.554	3.651	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	33559772	MIRVKWABWOUNLZ-QGZVFWFLSA-N	524.603	3.840	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306368	PADKAVBMNMTCPW-ISBWALCUSA-N	533.647	3.563	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102881454	LAIIDDNCAXMYKK-IUKMQXEJSA-N	506.555	3.594	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccccc1OC(C)C	408828804	OBDBXOLRPSIBKI-ABBNRAPFSA-N	561.660	3.887	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Cl)cc1Cl	408959269	YZCGVTSJNKGYCF-VZHUXCPHSA-N	537.400	3.514	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc2c(c1)OCO2	409355393	CQVHVAZPBBWOHD-UHFFFAOYSA-N	571.327	3.905	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@H]5[C@@H]6C[C@@H]([C@H]3[C@@H]46)[C@@H]25)c([N+](=O)[O-])c1	585139679	MPIVYDLQRSARCW-PEZLCMGCSA-N	534.445	3.943	30	40	KHEB	
CCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nc2ccccc2c1=O	13140287	MBLSCJQCNQHMHX-UHFFFAOYSA-N	527.672	3.788	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1	59418365	HJKSOROHHNNKNK-RDRPBHBLSA-N	521.597	3.871	30	40	KHEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	79216708	BLTRAGANRRZXTM-XVYPCHICSA-N	722.876	3.628	30	40	KHEB	biogenic
COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	97954816	BTEMKEQIYONZBD-XMMPIXPASA-N	501.543	3.525	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c1	408951694	UVSSCLZZOCHIJX-VZIOXZNFSA-N	510.999	3.635	30	40	KHEB	
O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409364850	NCMOODNQHFOCIW-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	8694754	SIUDYFSSCFPOFS-RDRPBHBLSA-N	554.051	3.622	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)ccc3n2CC(=O)OCC)cc1	9809363	OZIOOESVSOFNRS-QPLCGJKRSA-N	513.641	3.678	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311357	WCVGAYZNFBOXNS-WMCBDBMJSA-N	606.561	3.763	30	40	KHEB	
C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@@H]3OC(C)=O	247853097	BEFBCLTWLOLKAQ-DMBJLRTMSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
COc1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc1OCC(=O)OC(C)C	408600719	FLRIQEHHMNHDQG-RHANQZHGSA-N	527.585	3.988	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC	408767284	FNQWKFMCEDCGGI-PLQXQRLBSA-N	627.513	3.599	30	40	KHEB	
COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OC(C)=O	409039471	GRJXQBJFTJOZKB-RREIPUBJSA-N	502.124	3.939	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1I	409065391	LIISNSWYUCEDLF-TVNQGELYSA-N	597.168	3.506	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccccc1F	409347977	PIZSQPIWGUXLPR-UHFFFAOYSA-N	558.307	3.746	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(Br)c1	1531339427	NMOTZIVKEDLQBV-YSURURNPSA-N	522.197	3.620	30	40	KHEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](c3ccco3)NC(=O)N2)nc2sc(CC)cc2c1=O	24002521	GTBDSFFFJABNND-GOSISDBHSA-N	500.602	3.763	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697957	VPBDKCJWEFIYJT-FTSLKNGDSA-N	587.758	3.906	30	40	KHEB	
COc1ccc(/C=N\Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)c(OC)c1	97966087	HCOVXOCXBCJXIM-QFEZKATASA-N	528.411	3.986	30	40	KHEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	100529603	WXNBGTSNQXGLTG-XAYXJRQQSA-N	547.578	3.585	30	40	KHEB	
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	101554258	IZZCAWNRTJDGEI-IJMYDWDKSA-N	535.372	3.942	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2OC)cc1Cl	102881229	WJPFARQMMLVNEZ-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107789629	BBRBQJFRHWZOEM-HXUWFJFHSA-N	516.023	3.629	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC	408803656	RRCFRTWKQSNRJS-CXUHLZMHSA-N	563.304	3.829	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C(C)=O)cc2)o1	408952037	NTIUVBAPDAUWIW-KKKOCCAGSA-N	576.606	3.670	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409408085	PCHJHSZYPYHMSJ-HVCLXXKLSA-N	539.810	3.973	30	40	KHEB	
CC(C)(C)C(=N/C(O)=C(/NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O	1560407525	KXKSNEURYUTLJN-GKSQLLNCSA-N	511.623	3.713	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	9041012	QFKZFNZVBXGUEU-HXUWFJFHSA-N	518.408	3.711	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	20149939	BGVROSDMVNYWAU-XMMPIXPASA-N	527.618	3.746	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OCC)c4)c(=O)n32)cc1	100224073	WDSODUKVOIEHSL-FCYPAOMHSA-N	534.634	3.770	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102691817	UNCZQEBUKYTNSI-IUKMQXEJSA-N	519.554	3.574	30	40	KHEB	
N#Cc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1	103080068	DMGUHCNGONYUCF-UHFFFAOYSA-N	557.003	3.657	30	40	KHEB	
C=CCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)[C@H](C)CC	108449568	IGHQVECGXCGRKN-DCMIEBIUSA-N	537.657	3.992	30	40	KHEB	biogenic
C/C(=C/c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	255994159	PFJFPBDHCFMQPN-KCRLJCKRSA-N	522.708	3.628	30	40	KHEB	
CCN(CC)c1nc(=Nc2ccc(C)c(Cl)c2)nc(N/N=C/c2ccc(OCC(=O)O)c(OC)c2)[nH]1	408729754	CKEUBLXZJWNVSE-LGJNPRDNSA-N	513.986	3.763	30	40	KHEB	
Cc1ccc(OCCOc2ccccc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1C	408963939	KCQTUKOCWWGNRQ-MWAVMZGNSA-N	532.645	3.670	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(S(=O)(=O)NC(C)=O)cc2)o1	409275649	KYOUAGHITIYAPE-UHFFFAOYSA-N	543.399	3.688	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	409405796	VMXNYPJLKCBXMH-UHFFFAOYSA-N	507.344	3.581	30	40	KHEB	
O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1	409408082	PAZSDIMVWHSQHJ-LATRNWQMSA-N	539.342	3.516	30	40	KHEB	
CO[C@@H]1C=CO[C@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	1076009795	BTVYFIMKUHNOBZ-ODFSZEFXSA-N	695.762	3.630	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	1531283222	LWPPXYBLJGMZJI-MUFRIFMGSA-N	587.471	3.639	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	306122902	ANZJBCHSOXCCRQ-HQZRYGJBSA-N	738.300	3.834	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959368	ZKUOQMLLLGJDHX-RXKYXHDOSA-N	680.350	3.744	30	40	KHEB	
N#Cc1ccc(COC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	3339984	IIKMDRDNKVGNMK-UHFFFAOYSA-N	518.591	3.795	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C	9557656	XBWDVIKHXVXOBE-LJAQVGFWSA-N	502.567	3.861	30	40	KHEB	
COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@@H]3S/C(=N\c4ccccc4)NC3=O)cc2)c1	22842444	BBQLTTBFKXNZNF-QHCPKHFHSA-N	517.563	3.983	30	40	KHEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(S(=O)(=O)/N=C(/C)O)cc3)cc2)cc1	97940318	JCTPTAVDHVJTPQ-UHFFFAOYSA-N	558.594	3.521	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(Br)cc1	102872920	AZCIQTREFCSERG-OBVHCKHUSA-N	532.435	3.944	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1Br	409067655	PCBUBPHDIDKXGI-DNTJNYDQSA-N	502.119	3.903	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CC)c2ccccc23)cc1C	24193085	BNYUDKILSAPDOV-LJAQVGFWSA-N	503.599	3.611	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(OCc3ccccc3)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102615055	CDHDNKNERJAYSY-WGGXKBPPSA-N	556.615	3.791	30	40	KHEB	
CCC(=O)O[C@@H]1C=CC=CC[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H]1C	301054331	NVBREHSOJSEKBQ-GQFIRNGRSA-N	884.070	3.974	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409200083	GPCIGOTXZKYJIA-LICLKQGHSA-N	504.312	3.693	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20135207	KPHFFIASATWEQM-HHHXNRCGSA-N	530.625	3.880	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC	33797493	VNCYSQOIBUCSSL-ZQQNNKCXSA-N	533.643	3.622	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101313139	FMULDZTWOMWFFR-GGKZWNHUSA-N	509.447	3.746	30	40	KHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317824	VLDRQWYXZGBSPU-LNQCCUSDSA-N	526.421	3.525	30	40	KHEB	
CCC(=O)O[C@H]1[C@@H](N(C)C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]1CC=O	1543330206	NBWASFCRCRXRKF-JXXMZMQBSA-N	884.070	3.974	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2704403	MOMPRYTYPDCYRK-IVNHJSRESA-N	502.592	3.538	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc(OC)c(OC)c2)cc1	12291941	CTWYILZJLWXOKQ-RIYZIHGNSA-N	501.630	3.593	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972807	HVBNBAISHILWFE-QAYQYMSWSA-N	538.445	3.661	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	101305136	OCTVVCPOGLFJMX-TUUYGLIOSA-N	531.656	3.995	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	101312202	HXKFIAPBBQTMPK-YMXBGEKHSA-N	527.346	3.943	30	40	KHEB	
O=C(C[C@H]1S/C(=N/c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1ccc(Br)cc1	102962261	SDPVXOGETVABNS-UAPGPWSHSA-N	517.449	3.742	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533310	FWMWFDLLCADIPD-YMVHZDDQSA-N	587.783	3.513	30	40	KHEB	biogenic
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OCC)c1	408957365	STRALQMKCONSIY-JOAPEWEFSA-N	696.539	3.998	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OC	409040082	HGYMDAZWELHEOL-PBMMVTTKSA-N	518.635	3.934	30	40	KHEB	
COC(=O)COc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409281935	FNEJRUMQBKJRCR-UHFFFAOYSA-N	532.391	3.908	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c(OC)c1	409305292	UYZLRWHSPMNXHA-UHFFFAOYSA-N	518.364	3.864	30	40	KHEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccnc3)cc2)c1	20229787	JRUOPLJVFVIKMX-MHZLTWQESA-N	513.594	3.880	30	40	KHEB	
Cc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20308930	QOYRHXKQHCBURI-JOCHJYFZSA-N	515.404	3.764	30	40	KHEB	
COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)C2=O)c1OC	20760981	QHIBYGSFKZSZTP-XBMUHUNXSA-N	500.551	3.807	30	40	KHEB	biogenic
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	101062641	LQUDBKJDSNAXGQ-JBCNATCCSA-N	530.375	3.501	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409283061	IJAZIJQAEFJDDH-UHFFFAOYSA-N	536.770	3.764	30	40	KHEB	
O[C@@H]1[C@H](O)[C@H](O)O[C@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	95100322	TYDXCIWPCNLGFD-XGQMLPDNSA-N	640.283	3.593	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101312572	TZIZYSLSQZSYOV-XJMOMXMISA-N	529.684	3.732	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	251445144	ASOUJWHSIIYCIC-IZZBOOBQSA-N	543.711	3.728	30	40	KHEB	
O=C(O)c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)cc1	408720846	FNISVVVONVKRJF-MYKKPKGFSA-N	520.303	3.767	30	40	KHEB	
CO[C@@H]1OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921672	JCSXKIONPSDJBE-ANNHOSHMSA-N	526.563	3.523	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	8424436	XTHLMOLMRAVZDO-CDWRSTBESA-N	609.660	3.986	30	40	KHEB	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](OC(=O)CCC(=O)O)[C@@]2(C)COC(=O)CCC(=O)O)[C@H]1/C=C/C1=CCOC1=O	8951891	YTHKMAIVPFVDNU-SUQITUIESA-N	532.586	3.599	30	40	KHEB	biogenic
COc1ccc(OC)c([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1	9271172	JTKHMOKOBRNKGQ-RUZDIDTESA-N	504.587	3.728	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	9557112	RLGIGHSAXNGRQV-KCWXNJEJSA-N	502.567	3.920	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97966483	APSPQDOPHWOTAJ-FJWZAKCXSA-N	555.450	3.744	30	40	KHEB	
CCN(CC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)C1	103764067	CLYIQWLKZRQSLB-FNVGFWRISA-N	601.686	3.818	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](O/C=C2/C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263598187	HPSADZWJURTZBP-SELYYGKXSA-N	662.773	3.943	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408817149	MUTMYSCMDLAJOJ-CBYYHRJHSA-N	627.513	3.599	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(Cl)c1	408951820	NLVXBPJXDQWPSX-SIFCRSQOSA-N	567.426	3.523	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408958150	VJBIJNCAGFLICI-SREUWLBMSA-N	727.350	3.586	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040253	SRURMBVGCKWWAC-VZFFITARSA-N	843.434	3.860	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	409308533	XXFXNYKETZVASD-UHFFFAOYSA-N	507.772	3.691	30	40	KHEB	
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)CSc2nc(CC)c3c(c2C#N)CCCC3)cc1	16638863	PALWWNIFOILJRM-UHFFFAOYSA-N	529.688	3.913	30	40	KHEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@H]12	118917041	FDZGGUZEWBKPAY-JORZQKPZSA-N	574.711	3.578	30	40	KHEB	
COC(=O)[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	150344927	AGIOKVHYHRLAPU-AAKANHONSA-N	668.740	3.656	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	217338531	OHPFWUCPFOYCAG-JUAVCPLRSA-N	601.810	3.716	30	40	KHEB	
CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)C=CC(=O)[C@@H]1O	253666798	OUMWCYMRLMEZJH-RRFIZBDMSA-N	528.649	3.832	30	40	KHEB	biogenic,in-vitro
C[C@@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O)C(=O)O	299817746	RERVSJVGWKIGTJ-HPXRGHLLSA-N	518.691	3.923	30	40	KHEB	biogenic,in-vitro
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O	980219	MFHXSRUKJFWUAJ-MDWZMJQESA-N	503.168	3.823	30	40	KHEB	
CCC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	101510031	JHZLRCPROGKWSN-QARYAGPDSA-N	531.634	3.732	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C	102880779	AXOIMWUTNUXZKW-UVDRRRQGSA-N	536.585	3.534	30	40	KHEB	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	150344926	AGIOKVHYHRLAPU-MRPOYNJMSA-N	668.740	3.656	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C(=O)N1CC	408930788	CAYBQPOEMXCYON-HIZUVTEDSA-N	539.189	3.829	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408949091	LITSBWPCBUHFCH-SREUWLBMSA-N	591.448	3.526	30	40	KHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	3309479	AVBWIRHAYYXWNG-VWLOTQADSA-N	544.633	3.783	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485788	QLRINTQOBWHXKO-ZGSZZZCJSA-N	500.636	3.718	30	40	KHEB	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692214	AOAPAYABMHKKSZ-DIWAOONWSA-N	531.694	3.557	30	40	KHEB	biogenic
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(F)cc1	70692333	DSGJHGLCXMRKCC-AAXFWFPKSA-N	583.697	3.611	30	40	KHEB	biogenic
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408819776	SXRGJBCSQORKRG-LAUBZIAYSA-N	598.677	3.989	30	40	KHEB	
Cc1cccc(COc2c(I)cc(/C=N/NC(N)=S)cc2I)c1	408922876	HGLJHDHJRIMYJK-DNTJNYDQSA-N	551.191	3.950	30	40	KHEB	
Cc1c(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cccc1C(=O)O	408962155	QLIGAKLQJURYDZ-VQYBWQHUSA-N	518.595	3.741	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	409032631	CQJRKJLAZFWEPH-IAOUMNOZSA-N	560.672	3.996	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409301041	CEOZEUHYYVZIKH-LBPRGKRZSA-N	503.309	3.926	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9350480	DWRMXJBOBMPKSC-XCSSDTEYSA-N	506.599	3.957	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCc1ccccc1C	97964472	RHSLNMPRJLBNFW-ZKZDLDBDSA-N	524.624	3.932	30	40	KHEB	
CCCCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408940834	CLTKNZZHPPRKNS-AWWYWVHFSA-N	584.670	3.785	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408941321	CTYKYGMQLCTOSY-OZORCGAZSA-N	635.899	3.635	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959367	ZKUOQMLLLGJDHX-PAMIDSDESA-N	680.350	3.744	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(Br)c1	409299518	SVMPHAAZBRLLLG-UHFFFAOYSA-N	509.154	3.830	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	2049624	LEYDGIZTYRPUAD-AYTQJLEDSA-N	550.636	3.956	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102596071	JQJVZGWRBAKLPN-CZNAVJSXSA-N	572.630	3.783	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	105451213	ZRMDDRVRTBFPSX-IBGZPJMESA-N	536.441	3.974	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC	409304006	IWCFYIWKPDEWJC-AWEZNQCLSA-N	502.365	3.943	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1F	409359685	NBCXTDRUDPBGGY-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101305934	XDDUTOXDQMEBNQ-NPYFJVEWSA-N	529.684	3.732	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C	102499883	MJRITGQMTZSHBC-IAMBOQNYSA-N	504.499	3.733	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917700	FWMWFDLLCADIPD-CRRDFWKGSA-N	587.783	3.513	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408949000	RVDJZOCJPGZIIL-APDQFWHYSA-N	543.645	3.956	30	40	KHEB	
CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O	409129658	VPEXXZVYOWWBIF-JCMHNJIXSA-N	505.596	3.948	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409298052	VQYQZOMQIYEFAC-UHFFFAOYSA-N	522.743	3.590	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102506724	PYHNSVXIXOXALL-CJJGVWJISA-N	538.641	3.943	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C(F)(F)F)c3)n(Cc3ccco3)c2=O)c(OC)c1OC	102963376	KBDRHTPUCFGMQT-AONQLUHZSA-N	585.560	3.737	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408954643	SCOOCPFDGWVZLE-OVCLIPMQSA-N	515.316	3.808	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@@H](C)C(=O)OC	409308029	WATWDGTVPVPYKT-AWEZNQCLSA-N	502.365	3.943	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409323093	NALQBSGQLGHUEL-MRXNPFEDSA-N	572.416	3.701	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9108678	AEVXZFHRCXQCMA-RUZDIDTESA-N	512.578	3.922	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(F)c2)cnn1-c1ccccc1	9122982	SAARZPNIHZHFNF-RUZDIDTESA-N	504.562	3.620	30	40	KHEB	
CC[C@@H](C)n1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	97978977	YFGLTJZIXNVBMW-JOCHJYFZSA-N	689.886	3.919	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2ccc(C#N)cc2)c2ccc(F)cc21	101411711	PSLHZZVYXLCHEB-HHHXNRCGSA-N	519.500	3.682	30	40	KHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N\S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	102275393	GAUOUCCIUHNPBQ-LWVPEANGSA-N	501.611	3.979	30	40	KHEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccnc3)cc2)c1	102719123	LYGIRPHIGNXJFA-ONQGDUAMSA-N	513.594	3.723	30	40	KHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O	102886562	ICUIUUYVFYQGGB-IUKMQXEJSA-N	510.587	3.716	30	40	KHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1	102932411	ZNLHCJVFRZACFT-MOBKVPTQSA-N	515.404	3.602	30	40	KHEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961131	CZJYEBFMSCUQTL-RTGZZVAKSA-N	551.090	3.731	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC/C(=N/NS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1	104222630	XNSLJTSWSJBOAC-JTVLTJBASA-N	500.646	3.648	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037341	NFFHWNIGKMGCBY-FSFYKJEYSA-N	761.591	3.654	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409065194	DYEWSXVTYXVUJJ-UNOMPAQXSA-N	545.411	3.626	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)CCC)=C(C(=O)OCC)C2=O)cc1OC	409087026	ABXNHULZTPWGCM-VBKFSLOCSA-N	508.390	3.818	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1I	409234240	JJDZBECYBJQMSK-UKTHLTGXSA-N	538.123	3.763	30	40	KHEB	
Cc1ccc(C(=O)Oc2ccc([C@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)cc1	2407867	YFHIJJMAMGDNKX-QFIPXVFZSA-N	505.530	3.777	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9333949	XLUMZGAMLXGNEF-AYWGPLOBSA-N	500.617	3.690	30	40	KHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br	32506280	YIAWTSDBNFAALZ-JQBIRHBESA-N	505.456	3.648	30	40	KHEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCC(c4ccccc4)=N3)cc2)cc1)N1CCOCC1	97980888	PDBPSUMFAITCCC-VFCFBJKWSA-N	548.694	3.642	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297378	FXXFLZBKPQITNC-MHZLTWQESA-N	505.640	3.521	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC(=O)O	408789299	IQLITJSMAPCHEY-FQEVSTJZSA-N	575.355	3.895	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2	408927074	OMNBSKKJNUGUEI-HDFSHUSISA-N	568.651	3.981	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	408947952	JXTLFEMYBCAJCY-IVXWIHHPSA-N	593.593	3.684	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC	409079014	KEPTTXPSBXKNLD-VBKFSLOCSA-N	555.390	3.660	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3OCC(N)=O)cc12	409283389	PRBCNODUFYBKQE-UHFFFAOYSA-N	511.538	3.631	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O	409303720	JJKTYYGYKJPIJV-UHFFFAOYSA-N	599.223	3.642	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409307719	UVVMMLPABBRXCG-UHFFFAOYSA-N	523.727	3.853	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(I)c1	409403212	HDTBGKRPISTFCV-BIPCEHGGSA-N	530.278	3.528	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccccc3Cl)n(-c3ccccc3)c2=O)cc1OC	9292405	CQBDHILXTHFYQG-SQYYFCANSA-N	517.994	3.711	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC	9312248	HPVJYIZRGXUFJG-IUKMQXEJSA-N	510.587	3.629	30	40	KHEB	
C/C(=N\NC(=S)N1CCC(C2CCN(C(=S)N/N=C(\C)c3ccccn3)CC2)CC1)c1ccccn1	16941038	MOOLQJQPXAPSKQ-CZYCKNNWSA-N	522.748	3.798	30	40	KHEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(OC)cc1)N1CCN([C@@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)OCC)CC1	22584739	CCXFGEVSCVZDDA-VIJSPRBVSA-N	548.640	3.510	30	40	KHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@H]2CCCO2)cc1	103001238	UPHBUCVDIAKDET-OUUBDUSGSA-N	514.560	3.751	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	104219262	IHKYNCNEJZXGNL-MOBKVPTQSA-N	515.404	3.602	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)c(I)c2)C(=O)NC1=S	408902399	ILUACAAXULKHRH-LICLKQGHSA-N	529.359	3.555	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	408937917	AEMFYVFOOALXRN-QUOQSOQVSA-N	649.657	3.703	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O	1531186287	PFVNJCLBUPBSFI-KALUYTGESA-N	566.250	3.974	30	40	KHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(I)cc1	9850462	VBEQQSKUQCATLY-GTOLFZDISA-N	509.325	3.580	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	102879762	SRGUIGAKRYIDIU-PGVNHDJNSA-N	532.435	3.944	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S	105639180	WGUWAJCKLSAREK-BJMVGYQFSA-N	529.162	3.989	30	40	KHEB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)o1	408721242	NHUYPQOPXGNZSE-MYKKPKGFSA-N	551.317	3.986	30	40	KHEB	
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc(OC)c1OC	408815059	RJWKRKCIFLJRGA-OXWVMCNISA-N	596.665	3.802	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1OC	408941727	KCVPMJUGUDSFRK-MLGNGQMDSA-N	564.660	3.561	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2)c1	408947959	JYJNEEKWBIGBFI-BEBFARHPSA-N	574.634	3.786	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(OC(C)=O)cc2)c1C	408957309	SQJHVHNKMSWOLH-DTJLTPKNSA-N	619.675	3.540	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1OCC	409042785	CQTTZYUWFDBNRU-XNTDXEJSSA-N	517.341	3.854	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1	2049365	IYOBEDXNNKXRJM-ZDQFFALBSA-N	504.608	3.680	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1	9110485	PWZOIHFWGZVPGF-VWLOTQADSA-N	528.577	3.541	30	40	KHEB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccc(F)cc2)N3)cc1	12371059	CRSALBOCMFCTER-UHFFFAOYSA-N	502.346	3.866	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccccc1I	408725291	DVBZCKNXHNWKCA-RDRPBHBLSA-N	643.486	3.977	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408823429	FIAXZUKIAXEIFA-GTWFGUSFSA-N	526.618	3.675	30	40	KHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)c1	408957813	UGURMRKUXMCXDJ-XHUQXDCKSA-N	606.632	3.644	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409042241	WVIGCBVHZKHVCA-FOOGSPQISA-N	748.592	3.927	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	409049977	ZDTYGLBYVGJPIR-MHWRWJLKSA-N	534.160	3.899	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409316794	MLRHDBYDCKCZKW-UHFFFAOYSA-N	513.392	3.962	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(N)=O)c(I)c1	1531216013	TZHKMZBFVVHOCO-MRUKODCESA-N	583.224	3.807	30	40	KHEB	
CCOc1c(Br)cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1OC	2654069	YLNVFVVSNIDEBA-PKOLSWDWSA-N	523.384	3.946	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	36638686	BXKCHBHCHGGCDR-IOXZBXJUSA-N	519.483	3.894	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1	409345005	KQGKKMLVLCLOFP-UHFFFAOYSA-N	537.916	3.962	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OC	20219613	UYQBIOWXZGDIGK-RUZDIDTESA-N	510.587	3.785	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1OC	102879052	NRIPXEPUXLFKPW-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107631035	IYHFQSJWBJOHST-QHCPKHFHSA-N	517.611	3.820	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc3c(c2)OCCO3)s1	225179583	QAOPBBWSWQDENQ-UHFFFAOYSA-N	522.605	3.561	30	40	KHEB	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	257372315	NISPVUDLMHQFRQ-AKNHHABYSA-N	514.659	3.619	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408939606	BKZQATSAQUSNHD-HYEAQGIRSA-N	647.523	3.933	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409020124	LZNFZIKNQAKHLJ-CJLVFECKSA-N	526.014	3.746	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409356203	FRLFSWZUYGNLLN-NSHDSACASA-N	633.180	3.524	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8827675	TWKBFLUANUQAHA-RUZDIDTESA-N	504.562	3.620	30	40	KHEB	
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccc(OC(F)F)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1	97981845	KIBITYKCDPGWDX-UQVQNSENSA-N	535.494	3.645	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@@H](C(=O)OC(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)C)cc1	100236672	XCZXVTOPRQWHIW-ZSMDELOCSA-N	544.670	3.703	30	40	KHEB	
CCOC(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	100239212	MIHCMAMFVWXUQI-BZCFIJOYSA-N	551.061	3.580	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC	408800700	QTCCAQBJSNYPBE-LICLKQGHSA-N	530.318	3.595	30	40	KHEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OCC)c1OS(=O)(=O)c1ccc(C)cc1	409080480	DQKOPROVPOIEAI-KGENOOAVSA-N	500.598	3.996	30	40	KHEB	
CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O	409167790	NGQYSQWQNZJKJF-RQZCQDPDSA-N	503.296	3.663	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	2177448	CNXRZDXQAOJCEG-LAUBZIAYSA-N	568.651	3.981	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cnn1-c1ccccc1	8861896	TWKBFLUANUQAHA-VWLOTQADSA-N	504.562	3.620	30	40	KHEB	
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccccc3OCC)c(=O)n2-c2ccccc2)cc1	16684107	GTZSUZLNZYPJGI-TUJHGFBRSA-N	511.603	3.838	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1	96335829	DBVKSTCEQHHFQX-OAQYLSRUSA-N	504.495	3.615	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(C)C	408938461	AKSUHYRKJYMALW-IYLMENJESA-N	584.670	3.641	30	40	KHEB	
N#Cc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409038014	ZGADZLIWDZCKJV-KBEBHMLASA-N	564.601	3.902	30	40	KHEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1	4830827	HVKIUTXMROZORE-UHFFFAOYSA-N	500.536	3.729	30	40	KHEB	
C=CCc1cn([C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	4974500	NEUXDFXIKNNJSB-FDFHNCONSA-N	545.375	3.942	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)cc1OC	8399766	ANGPWHCCONFWNP-FQKMCRJQSA-N	555.612	3.947	30	40	KHEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1OC	12491365	PMOPYMRHJIURRY-QHCPKHFHSA-N	500.596	3.780	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	22833613	AGJVDQRBUKDFQX-PWECECGKSA-N	509.356	3.803	30	40	KHEB	
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)c1OC	70670154	CXVOPJQBVVUOTC-PJNMWOLVSA-N	553.696	3.988	30	40	KHEB	biogenic
Cc1cc(C)nc(N/C(=N/C(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(F)cc23)n1	101992257	SMJBTEXKPDROKC-QGZVFWFLSA-N	527.560	3.525	30	40	KHEB	
CCCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102884748	RTECBGFGNVUJTG-UUALVTFQSA-N	536.625	3.781	30	40	KHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102927122	IUWYKFJYTWUPKQ-HGZLRSGXSA-N	520.626	3.943	30	40	KHEB	
C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	118919094	YMUSWRDMHRSIMU-GQHXQXEESA-N	563.691	3.766	30	40	KHEB	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	253617448	NOGNAXHAXAJNDP-XRBOHMRVSA-N	640.283	3.593	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408564524	DHFRDZSDJLWXRA-JUBKJITFSA-N	502.365	3.981	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	408902626	OYCKSSMUOOMOOH-KGENOOAVSA-N	506.580	3.904	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409031708	KKXFNBMPZMGGGO-SFKHYTNKSA-N	713.603	3.922	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I	409142396	KFOXFAPTBPLOEB-UKTHLTGXSA-N	536.107	3.539	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	409160185	DQYDQHPHGIIYJD-BLWVRQPMSA-N	584.588	3.939	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409206021	GVMNVFKRZCRQIL-ZMIGGIFCSA-N	534.634	3.640	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c(Br)c1	409287967	BHEPNZMTCSMBBJ-JTQLQIEISA-N	509.154	3.964	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310128	KGTCSTISEVNVPW-XIRWQIPHSA-N	531.439	3.691	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OCC)cc4)c(=O)n32)cc1OCC	101310676	OUCZOYGTUYPHGA-MFISQUFLSA-N	606.697	3.704	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317765	UBELZRHGHWXSMY-JFOZHCFESA-N	562.838	3.625	30	40	KHEB	
Cc1ccc(/N=C/c2sc(N3CCOCC3)nc2-c2ccccc2)cc1S(=O)(=O)N1CCOCC1	102929952	CRYNYQOOZTXJBA-NLRVBDNBSA-N	512.657	3.727	30	40	KHEB	
C=CCOc1c(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)cc1OC	408952388	OBASDTIQJBEUBJ-FZBVERTKSA-N	633.496	3.543	30	40	KHEB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(C(=O)O)cc1	408960577	GZQBAEIMMJKHNA-QAAICXCNSA-N	518.595	3.822	30	40	KHEB	
COc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(Br)cc1OCC(=O)O	409129139	IVGWKYUPJIEMGL-APSNUPSMSA-N	525.764	3.975	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O	409279329	HHMNMFMHXIGYHK-UHFFFAOYSA-N	566.250	3.974	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Cl)c1OCC(N)=O	409294180	LPISIBOYZIFZOH-UHFFFAOYSA-N	558.614	3.638	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409301136	ZWBCHSUBCIQFDY-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	409404176	OKVVBHRVPOFTBW-UHFFFAOYSA-N	507.344	3.581	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1	409408655	KLOMZRPVZCPPRA-SCUZEHBLSA-N	501.495	3.753	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	1531325637	YSZAJXMZAXMNGW-HVAQTUQNSA-N	557.445	3.801	30	40	KHEB	
O=C1CS/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)N1	3168282	LAPSWYAKWNTHCE-UFWORHAWSA-N	533.223	3.532	30	40	KHEB	
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCN(Cc4ccccc4)CC3)ccc1-2)N1CCN(Cc2ccccc2)CC1	55458452	QEZLCZSCGUMBML-UHFFFAOYSA-N	671.845	3.907	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692327	UHPBLLBHBKEUSD-ZZHQITTCSA-N	545.721	3.947	30	40	KHEB	biogenic
C=C(C)[C@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(CC[C@H](C)CO)c1O	84709282	JOFIZXLDARFSIK-KBXCAEBGSA-N	500.544	3.635	30	40	KHEB	biogenic
CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(I)c1OCC(N)=O	100233397	ZEABZBWEOIQYDV-VDFJHQJRSA-N	609.442	3.965	30	40	KHEB	
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]21C	306122624	WYQPLTPSGFELIB-MKRLGJPFSA-N	508.558	3.520	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(C)=O)c2)c1C	408945354	HKKGXCQBTCYVMR-QUOQSOQVSA-N	603.676	3.817	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1	408957050	SANQWKFNZNZDIE-RDQAWEJRSA-N	607.620	3.992	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409277237	BFOXPBXONMBQEN-UHFFFAOYSA-N	503.309	3.710	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409320836	COCMJTFVOFGAOX-QGZVFWFLSA-N	527.419	3.792	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc(C(=O)O)cc1	409405213	NKRBILLIYGRYSC-IDPBPBMLSA-N	525.355	3.876	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)O	1531291693	ZURAJZGTQJWCRP-DHRITJCHSA-N	501.381	3.913	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	1531340825	OYQBFZSVEKUDTK-STBIYBPSSA-N	570.488	3.687	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCc3nc(-c4ccc(N(C)C)cc4)no3)C(=O)C[C@H]1C)C2=O	1547139310	MVCGJVDAFNSCLQ-KJLLGBKJSA-N	566.998	3.639	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102892754	YNMIBAWZTRFWBG-CZNAVJSXSA-N	502.567	3.963	30	40	KHEB	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103550519	NOEZXPXEPFSGJD-MFCBUNOESA-N	543.645	3.956	30	40	KHEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	408724331	BNXKZIXHYODJRI-WGOQTCKBSA-N	547.532	3.554	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	408957903	UMAKQZAVUNXSHX-KVMASGLQSA-N	607.620	3.992	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c(OC)c1	409285646	XXOVPKRNNAEDIN-UHFFFAOYSA-N	539.180	3.838	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccccc1F	9374948	UCEOTTKDPTWQBB-QHCPKHFHSA-N	516.591	3.615	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	70692069	VLPVMWBPYOMWEP-FVYJRJPESA-N	518.578	3.608	30	40	KHEB	biogenic
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313867	WIXIWOPOXRJQHQ-NPJIAGGLSA-N	501.539	3.731	30	40	KHEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118921714	MAMQACNXCBNHTD-AEZNADHESA-N	502.652	3.867	30	40	KHEB	
CCCNC1=C2NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@]3(C)Oc4c(C)c(O)c(c(c4C3=O)C1=O)C2=O	245226202	KMESBDBRGIBJDJ-CINLJQABSA-N	752.858	3.958	30	40	KHEB	
Oc1c(I)cc(I)cc1/C=N\Nc1nc2ccccc2[nH]1	408726126	PZQNHJRICIKPRW-IDUWFGFVSA-N	504.069	3.924	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(OCC)c1	408947618	JJVYHIFCLMZDCQ-VLBYHXBISA-N	591.061	3.658	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)C=CC=C(C)C2	936069504	ANZJBCHSOXCCRQ-MUDQFLCCSA-N	738.300	3.834	30	40	KHEB	in-vitro
Cc1ccc(S(=O)(=O)OC[C@@H]2C3[C@H]4C5C6[C@@H]4C([C@H]6[C@H]53)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	100970551	QYMXRSPBZWPUFR-HFZWVGKESA-N	500.638	3.644	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C(=O)NC1=S	408901989	DHGXDPLNMSVATM-OQLLNIDSSA-N	552.365	3.831	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OCC	408921255	BLSRFCZMCXPLHB-RBRLEXCSSA-N	560.672	3.998	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I	408929566	KYJXDCLFEJJDJI-NOMCZCQPSA-N	540.164	3.993	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C	409299927	WBEANCDTCYAZEH-UHFFFAOYSA-N	503.309	3.588	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)sc2cccc(OCC)c21	8957110	ZKBMXJNLYICXJG-GUBHCJHISA-N	515.657	3.827	30	40	KHEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103129899	IJSUWNFKRVZSTL-ROUUACIJSA-N	572.377	3.830	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCc3ccc(C(=O)O)cc3)cc2Br)C(=O)NC1=S	408901428	FCXDPFIPLBEUKQ-LICLKQGHSA-N	545.411	3.938	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409229265	MJICZNHQAWQDHJ-DEDYPNTBSA-N	526.387	3.954	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	8444730	KZGMZHHWKZAWEL-RIYZIHGNSA-N	616.124	3.713	30	40	KHEB	
Cc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9240367	HETUJOGAFDFEDT-CJJGVWJISA-N	500.599	3.633	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1O	9672891	JKEPKARZWJKMED-XDCJIHQESA-N	503.617	3.700	30	40	KHEB	
CCOC(=O)/C(=N/Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1	12625453	XDVCMEPFBYQOHR-XQNSMLJCSA-N	505.505	3.532	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314363	RGZVFRPPVYEDRK-KLCSEFQFSA-N	547.674	3.559	30	40	KHEB	
C#CCN1C(=O)[C@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)cc(Br)c21	101409379	CHLSBYYKMGWOTR-JOCHJYFZSA-N	537.765	3.521	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC	408768771	JEWZSPKBWRSEQX-WOJGMQOQSA-N	513.344	3.704	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408919682	BJGUPKDIYYTSEE-GTWFGUSFSA-N	548.686	3.929	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409269620	DCXQAZHXSROVSA-LDADJPATSA-N	554.406	3.607	30	40	KHEB	
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409353686	POHAILOMINTHJP-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409405472	NYHUBDPOARXDGI-BSWISCRUSA-N	555.372	3.758	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	20264538	HQPLXEXBQMNHFA-AREMUKBSSA-N	506.599	3.949	30	40	KHEB	
COC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@@H]1c1cc(Br)ccc1OCC(=O)NCCc1ccccc1	97959911	IWPWNNHKVVDKLI-QHCPKHFHSA-N	543.414	3.507	30	40	KHEB	
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(S(=O)(=O)N(C)C)ccc1C	102961231	QZCIYTWTRKTDKH-TYGLDRHGSA-N	502.662	3.924	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Br)cc1	103724481	VGZLBLRDPAHEBN-UHFFFAOYSA-N	546.447	3.905	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1I	150472792	GGEKGKXPSOBNGH-GDNBJRDFSA-N	622.222	3.567	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408823743	ORYCFBKJWKZTKF-ASSGYOTOSA-N	516.619	3.517	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccccc1	408980608	GBBRMBJLTYQYGB-DWAVHZDUSA-N	521.598	3.838	30	40	KHEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O	409291083	BTNNLHJGMOLXCK-UHFFFAOYSA-N	511.416	3.737	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1cccc(C(=O)O)c1	409361291	RDJWKKNWPQHSLZ-UHFFFAOYSA-N	504.455	3.568	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531277953	KSVGKPMPNBHYSP-JFLMPSFJSA-N	572.416	3.530	30	40	KHEB	
N#Cc1ncc(N2C(=O)C3(CCC3)N(c3ccc(OC4CCNCC4)nc3)C2=S)cc1C(F)(F)F	1776010656	OUEHJEYKNYQVRC-UHFFFAOYSA-N	502.522	3.559	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1Cl	6906943	LBGCWHPDNMRSAZ-MUFRIFMGSA-N	574.469	3.885	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c(OC)c1	20024789	CDPKFOOKUWITLJ-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102715577	YQOKMYURGNACJV-NPJIAGGLSA-N	503.555	3.955	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)/N=C2\c3ccccc3CN2c2cccc(S(=O)(=O)N3CCCCC3)c2)c1	102928374	JWOWBRKMTOVDEY-ORIPQNMZSA-N	566.705	3.719	30	40	KHEB	
COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)cc(OC)c1OC	113563025	QZKQCFZKRRJNIX-UZHKBWCJSA-N	556.662	3.591	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257198986	NZHZHIOPSSXRFD-BCCYKCMFSA-N	771.972	3.532	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(O)c(OC)c1	408794378	IDMOMNDCSONFAX-QGZVFWFLSA-N	503.292	3.747	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc1OC	408938488	KOZTVHCDGHZLNR-GZTJUZNOSA-N	500.292	3.754	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408958147	VJBIJNCAGFLICI-ADODYWCFSA-N	727.350	3.586	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986970	NYBSJIRTGPOMNB-HRLSHZPLSA-N	580.662	3.965	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409032500	CGPRQIZVADBDIF-OGEXXFCLSA-N	636.723	3.712	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	409054980	WXWOOXKNTMJMLV-BOPFTXTBSA-N	517.943	3.674	30	40	KHEB	
CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409362113	RWKJLNBENBTIFA-UHFFFAOYSA-N	561.117	3.592	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OCC)c1	1531326962	ULTQELUAMHKNSV-LQKURTRISA-N	557.445	3.630	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20264657	CADOKVMSCSXIDC-RUZDIDTESA-N	512.578	3.924	30	40	KHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])cc1	103057831	PFHYIKMWJCTGSI-UHFFFAOYSA-N	529.534	3.717	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1Cl	408821897	AFKSBOAYXZYHLX-IGSWSUAKSA-N	517.010	3.930	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409310868	CHYMUPKKXNZGPF-LBPRGKRZSA-N	503.309	3.926	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409358511	KZYJMLOSOPBYDU-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(F)cc1	409407575	URMUKKRHSHGCOF-GKHNXXNSSA-N	542.361	3.755	30	40	KHEB	
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NCc3cccc(CN4CCOCC4)c3)cs2)n1	585295097	ZWIJEQQXXYWRCC-XMMPIXPASA-N	517.659	3.704	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](c3ccccc3)O[C@@H]3[C@H](CO)O[C@H](c4ccccc4)O[C@@H]23)cc1	5732596	YNWBDRYJDBJTAV-HNXVLALESA-N	512.580	3.658	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9135572	ORLLATKIKYWREX-NXLSWJSLSA-N	506.555	3.594	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	33678479	WDNBHSVPAFOFDJ-RDBACFOTSA-N	522.392	3.642	30	40	KHEB	
Cc1ccc[n+](/C(C(=O)c2ccc(OC(F)F)cc2)=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	97981943	ZVWSVTXOUHCFAV-UHFFFAOYSA-O	562.640	3.956	30	40	KHEB	
C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N4CCOCC4)cc3)cc2)cc1)N1CCOCC1	104392167	RAYNINXLDOOMSE-HKQZHLORSA-N	568.678	3.608	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1C(F)(F)F	408536607	SFMMYMACRHYBNE-GFCCVEGCSA-N	501.202	3.912	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(C)n(CC#N)c5ccccc45)c(=O)n32)cc1OCC	408949925	SWMNVVFBNHYRQZ-WYRUCBEGSA-N	556.644	3.602	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc2c(c1)OCO2	408956580	RMYSYIBUJLEBCV-YLZVTFHLSA-N	662.696	3.914	30	40	KHEB	
COc1ccc2occ([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)c2c1	524730605	OSMCLKCOCKNQFA-ZLLLFYEHSA-N	565.962	3.953	30	40	KHEB	biogenic
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	103009687	PNRZUYMQKYVLTE-GMKZXUHWSA-N	527.552	3.968	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC	408933503	BBPSLSVKUDRBKU-BZNKKWMXSA-N	627.513	3.599	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1O	408934043	CKFWFGFKTBTBFO-MLGNGQMDSA-N	564.660	3.648	30	40	KHEB	
C=CCn1c(C)c(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408958492	WANYFIDDTNXXQO-LEHBDLCNSA-N	561.639	3.656	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409063824	AHQIHULGJXDHHZ-UHFFFAOYSA-N	524.307	3.891	30	40	KHEB	
C=CCc1cc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	1531304696	SHQQIEQBEBOPGR-CCVNUDIWSA-N	527.419	3.985	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(c3ccccc3F)CC2)C(=O)c2ccccc21	6161718	HVSWTGMQJOOBHH-UHFFFAOYSA-N	570.440	3.980	30	40	KHEB	
c1cc(N2CCOCC2)ccc1[C+](c1ccc(N2CCOCC2)cc1)c1cnc(N2CCOCC2)s1	16429215	HRWCZNLRJKARQO-UHFFFAOYSA-N	505.664	3.672	30	40	KHEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317792	LOFLJSOFVXERIH-XWGOGYMWSA-N	546.839	3.789	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408937472	GPNITGZSTVCILG-MJRUJHQZSA-N	597.089	3.880	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409100721	WFEMVKAZHQTYDE-XDHOZWIPSA-N	559.360	3.542	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)OC	1531245055	NLUBBPLZSKLYIO-DHRITJCHSA-N	501.381	3.612	30	40	KHEB	
CCc1c(C)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1-c1ccccc1	5956146	JSKLVBDEGWHGLG-AFHCZAQNSA-N	584.647	3.883	30	40	KHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837175	AWGIJEALOLZRMZ-SIBVEZHUSA-N	506.599	3.709	30	40	KHEB	
CC(=O)N[C@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]1O	70712169	LCMHOYGXUSEPPY-AGISSHDPSA-N	515.562	3.666	30	40	KHEB	biogenic
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	102538569	QOTMFSFQBPMQEW-HFEWCJDKSA-N	504.499	3.733	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102623961	IBUVQYXJDFOMGJ-CJJGVWJISA-N	542.604	3.774	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858857	PILPYDHUJNINIV-OQLLNIDSSA-N	581.160	3.741	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC	408772589	DGLGQJUIWVUSHP-WOJGMQOQSA-N	544.345	3.985	30	40	KHEB	
COc1cc2nc(CSCCN/C=C3\C(=O)C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)nc(O)c2cc1OC	1547139520	RUAUEBWUUHANIR-WTPCRGFLSA-N	644.102	3.922	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	102926853	BBNMWYOHGCNDFL-COUQNMRISA-N	517.538	3.612	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2cccc(OC)c2OC)nc1C	102931669	LWIJWYMJJFJDDF-IBOXJLQUSA-N	500.554	3.943	30	40	KHEB	
COc1ccc(CC/N=c2\scc(-c3ccc(O)c(C(N)=O)c3)n2/N=C/c2ccc3c(c2)OCCO3)cc1OC	102960861	LROWIGWAHRLIPG-JKZYOJLFSA-N	560.632	3.835	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408830253	NTEGCCLCALZFDL-LWUPDDLQSA-N	658.514	3.822	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408888214	TYPFCSMXPDFVBR-YDZHTSKRSA-N	631.426	3.597	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(N(C)C)cc2)c1C	408957932	USRGXIIKHWETEE-JDLHPZNBSA-N	604.708	3.681	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC	409035661	PUFOAQIBITVYKV-YJADQXIJSA-N	567.461	3.581	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409035716	QMNZLYLUXXSNJA-OCEWKHMESA-N	577.659	3.505	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCc3ccccc3C#N)C2=O)o1	409398363	DHQOWNRUPXVKSX-ODLFYWEKSA-N	502.439	3.518	30	40	KHEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc4[nH]c(C)cc(=O)c4c3)C(=O)[C@@]12C	604405458	TXZRXCXQOMADBN-PPOGSYTESA-N	500.507	3.831	30	40	KHEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)ccc1OCC(N)=O	1531208198	SNEIGNRFLSMSKY-MRUKODCESA-N	536.224	3.965	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCC(=O)N3CCCC[C@H]3c3cccnc3)C(=O)C[C@H]1C)C2=O	1547138813	GWCIKNGDUWBHTR-YYUOFJBOSA-N	582.053	3.862	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1804946	HRAPEKUBVSFGCT-CVGPFBNFSA-N	508.983	3.543	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	8905325	YPHLCERYWPKNPP-SFHVURJKSA-N	509.496	3.938	30	40	KHEB	
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	85907042	JLJKKFQQVJVIEC-NHMKWTHVSA-N	573.731	3.516	30	40	KHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)s1	101072299	QRAPANYVBDVWQY-LFVOPCPISA-N	520.449	3.666	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315585	SXUDOFQEJDRYGM-FXGKLCDZSA-N	561.701	3.601	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](OC(C)=O)/C(C)=C/COC(C)=O	248339327	STOYMKJWHHPSDH-UIBOPRJPSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccc(C)cc1	409069690	XCCSKBJRMUPZFH-LFVJCYFKSA-N	590.610	3.953	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409080608	NKFADYKBAACDCC-PXLXIMEGSA-N	534.546	3.563	30	40	KHEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409148436	PTKPCVYSOCIXAX-CAOOACKPSA-N	520.304	3.863	30	40	KHEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/c2cc(Cl)c(O)c(Cl)c2)c(Cl)c1	1655562	MXUHXEFVHZRQOZ-FSJBWODESA-N	559.877	3.862	30	40	KHEB	
CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@H](C)COC	102997061	OMEIXGBCMPQNKA-GAYRUJBSSA-N	516.576	3.997	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	408777896	LHTDJSSEDDJLFL-LAUBZIAYSA-N	565.651	3.903	30	40	KHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc(C#N)c2)c1	575420978	GAOCDHGWUKSANB-MEKGRNQZSA-N	660.799	3.678	30	40	KHEB	
CC[C@@H](C)[C@@H](NC(=O)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)C(=O)O	70696915	CKUPKSMEYGZKGK-LBIRDBSZSA-N	559.700	3.757	30	40	KHEB	biogenic
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	97969732	AAQUXUGRDVNUBC-FQEVSTJZSA-N	550.545	3.579	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100065774	CIUSXDVJWDTTOZ-QFVBLGFASA-N	616.477	3.976	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	102653607	AXOCQWXZFRNRQC-IWUDECAASA-N	532.387	3.945	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(OC)c1	408947323	JACDLCITKLZKII-OVQDWMBRSA-N	629.670	3.666	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409319527	HRWDLJWVBCSAIH-UHFFFAOYSA-N	503.309	3.755	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24147495	CCWXUTFHCLZSCO-GDLZYMKVSA-N	505.615	3.916	30	40	KHEB	
Nc1ccc(S(=O)(=O)/N=C(\O)C(/C(O)=N/S(=O)(=O)c2ccc(N)cc2)C23CC4CC(CC(C4)C2)C3)cc1	97986446	LISALDUTGOXRLR-UHFFFAOYSA-N	546.671	3.674	30	40	KHEB	
CCOC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)OCC)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@]1(C)O	100239216	MIHCMAMFVWXUQI-SCSZCGTBSA-N	551.061	3.580	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317650	LYLUIVFIMQJUPJ-IQOWFSEPSA-N	545.683	3.782	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C(N3CCN(c4cccc(Cl)c4)CC3)C(=O)c3ccccc3C2=O)cc1	135957048	ZUECZFZVSDFRGZ-UHFFFAOYSA-N	565.051	3.690	30	40	KHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408766884	UEENMGIBOQXBPR-CIAFOILYSA-N	517.432	3.634	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)cc4)c(=O)n32)cc1	408845071	FAQUTVNFKUNJLR-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408919683	BJGUPKDIYYTSEE-SJJVXOANSA-N	548.686	3.929	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OCC	408921252	BLSRFCZMCXPLHB-QYTZQGLJSA-N	560.672	3.998	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C	408957638	UBCCZLCADJPNGT-MDPQHBEISA-N	606.636	3.523	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)cc1Br	409300175	XNODIJNVJZATTR-UHFFFAOYSA-N	539.180	3.838	30	40	KHEB	
COc1cc([C@@H](CC(=O)NCCCN2CCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138921	ICEAEZLEALDWOD-UDKGILMDSA-N	672.175	3.734	30	40	KHEB	
CCCCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	98050636	PIEYYMFAQMSYFF-BONDPLATSA-N	515.644	3.580	30	40	KHEB	
COc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2Br)cc1	408924820	OPZVCEIQKNTRBB-OEAKJJBVSA-N	539.429	3.846	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409119133	RIMKLNAWZNVRGZ-CSJROMOCSA-N	547.677	3.686	30	40	KHEB	
N#C[C@@](c1ccc(Cl)cc1)(c1ccc([C@@](C#N)(c2ccc(Cl)cc2)N2CCOCC2)nn1)N1CCOCC1	1400465	YEQGDUDJOKCXFP-VSGBNLITSA-N	549.462	3.982	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	12878059	MAMQACNXCBNHTD-GMUIFKQTSA-N	502.652	3.867	30	40	KHEB	
O=[N+]([O-])c1ccc(Br)c(O)c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	16384177	NZZIJGBQZKVITQ-LPYMAVHISA-N	505.377	3.675	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20134253	PNILKJFSCOSDJU-FQEVSTJZSA-N	503.621	3.706	30	40	KHEB	
COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)cc1	70706413	WROIYSXCBAJVDZ-GVUKDKGQSA-N	570.627	3.772	30	40	KHEB	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	79221594	AGIOKVHYHRLAPU-CQTRBJPZSA-N	668.740	3.656	30	40	KHEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1	101313109	HTDAFVDBDMWFBV-MQJFURQDSA-N	523.474	3.919	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	250625583	DNRURSDGPYRIOG-RZTJKMANSA-N	559.710	3.823	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	252679365	LIJRFLZASLDFJY-PQLNBTQLSA-N	543.705	3.869	30	40	KHEB	biogenic
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408934080	CNVVCTJELVWNFJ-KIQOBVLXSA-N	568.651	3.981	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OC)c1	408938495	ANNMGJDNGTWLJV-SIRAEACFSA-N	682.512	3.608	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Cl)cc1Cl	408959267	YZCGVTSJNKGYCF-OKFFUVHGSA-N	537.400	3.514	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	409021851	BXUATUVJCQCKLP-WQRHYEAKSA-N	547.349	3.704	30	40	KHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OCc1ccc(C(=O)O)cc1	409137153	VIVCEHAOGWNPHC-LFVJCYFKSA-N	566.632	3.986	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409282550	PBBFOUHSOBFWSW-UHFFFAOYSA-N	557.519	3.872	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NC(=O)[C@@H](NCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C	604941252	CDVMXRCQTAMBQE-DTBJPNGVSA-N	736.996	3.562	30	40	KHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)c1	35535158	JVPZAHUFABPZLJ-ROUUACIJSA-N	507.008	3.514	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	70708426	RHESVOZCQUDOQI-ASUYJLRBSA-N	638.802	3.900	30	40	KHEB	biogenic
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	98000051	JARJPXUIQLEDIZ-RUZDIDTESA-N	564.646	3.655	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	98047959	ATPLWUVNWHYSBX-AREMUKBSSA-N	555.697	3.790	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)o1	408950046	LWWNCSDLZWPJAJ-VKUCFLBNSA-N	627.050	3.907	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409039676	XEFBTNCUBFCPDL-JDCXBEBJSA-N	537.435	3.573	30	40	KHEB	
O=C(O)c1cccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Br)cc2[N+](=O)[O-])c1	409410015	YFBZEOAHBSEDLZ-WZBLMQSHSA-N	540.326	3.776	30	40	KHEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@]12C	1534690852	NXQNUOZBBPDPLK-LALZERKCSA-N	736.984	3.592	30	40	KHEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	8996864	VWQMTLRLDSSRTC-XMMPIXPASA-N	509.559	3.601	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(OC)c(OC)c1	20358258	GWQFFUOVAMPMCH-VWLOTQADSA-N	506.603	3.970	30	40	KHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313460	ZJGMFIWSZPTEKB-CZNAVJSXSA-N	506.599	3.793	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCc4ccccc4)cc3)C(=O)C(=O)N2CCN(C)C)ccc1O	102892753	YNMIBAWZTRFWBG-CJJGVWJISA-N	502.567	3.963	30	40	KHEB	
CCOC(=O)[C@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1	103655686	LTDBZJNJSABIOU-FCQRAFMMSA-N	547.427	3.977	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	118918102	KADKQPNGPQFIBZ-NKBPWOCWSA-N	500.636	3.573	30	40	KHEB	
COc1cc(/C=C2/C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	408946657	ZBQAKWBBVUHMHV-OVCLIPMQSA-N	513.309	3.692	30	40	KHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	1531384238	XZFDSASLJCCMOQ-CCVNUDIWSA-N	521.371	3.971	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2120487	XEAGQHGHSBTUAF-FCYPAOMHSA-N	534.634	3.770	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(C)=O)cc1	12462204	ZVYSCQBGMGQRIM-HSZRJFAPSA-N	523.533	3.751	30	40	KHEB	
CN(C(=O)c1ccccc1C(=O)OCC(=O)N(CCC#N)c1ccc2c(c1)OCCO2)C1CCCCC1	13134528	CUCVAINFDHIRGP-UHFFFAOYSA-N	505.571	3.966	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311845	WGGKIXHGRCDDQR-HNLRENJZSA-N	561.526	3.850	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	102963908	QNYZRXNSJXWCSW-LQPBJRFZSA-N	518.440	3.531	30	40	KHEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC	218017313	LDRSVNSRTYDXFS-BGWNEDDSSA-N	576.646	3.785	30	40	KHEB	
O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccccc1	409357818	RKLJQFJIYIGQIL-UHFFFAOYSA-N	538.314	3.673	30	40	KHEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1nccn1C	604404509	CWJIFXWPXXKSME-CHGZBNTBSA-N	704.136	3.510	30	40	KHEB	biogenic
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O	3335973	ZVDNEJIBCIPJMC-UHFFFAOYSA-N	503.536	3.574	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	97946836	CNZHCQYVEDAIQK-WPRNYWBVSA-N	605.672	3.625	30	40	KHEB	
COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3O)n2)cc1	97966083	JSMIABBMRVLBKH-BHGWPJFGSA-N	521.450	3.797	30	40	KHEB	
CC[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	100161989	IJHILUXIXQFITN-VSMOEHSHSA-N	571.700	3.972	30	40	KHEB	
CC1(C)CC(=O)C=C(NCCN2CCN(CC(=O)Nc3ccc(Cl)cc3C(=O)c3ccccc3)CC2)C1	100430679	WEWNZXOGABVOIJ-UHFFFAOYSA-N	523.077	3.990	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101312569	TZIZYSLSQZSYOV-QKGRYLSMSA-N	529.684	3.732	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316159	YSSDBXXTCDDXFF-ZAKLOSRSSA-N	529.865	3.955	30	40	KHEB	
C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OC(F)F)cc1OC(F)F	102977226	XTGHGHKZVDKFSE-UVHMKAGCSA-N	550.556	3.621	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408949102	RYQNCVWXMXNOFU-QCHPHUCNSA-N	510.999	3.635	30	40	KHEB	
COc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)O)c(I)c3)S2)cc1	408960625	HIXHPUJRCXQMOR-CXUHLZMHSA-N	510.309	3.655	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccccc4C#N)c([N+](=O)[O-])c3)C2=O)o1	409401436	UAUCQDOAJNDCAS-OCKHKDLRSA-N	532.465	3.527	30	40	KHEB	
Cc1cc(NS(=O)(=O)c2ccc(NN=C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)no1	1563193	RDKUKHSSOSPLLF-UHFFFAOYSA-N	516.539	3.547	30	40	KHEB	
O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)NC1=O)Nc1ccc(F)cc1	59222139	CWGULMWTSFHARY-YNYZQSIGSA-N	526.571	3.544	30	40	KHEB	
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2)cc1	97961491	WRDABLDUSNMMLZ-UHFFFAOYSA-N	686.776	3.827	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	106402575	MWNGGMNKGBIJPP-SFHVURJKSA-N	536.441	3.974	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC#N	408776748	QGNJUZNACKYOBK-OQLLNIDSSA-N	551.724	3.912	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(I)c1OCC	408956718	RRGQYLJHRUVDIR-IUEPJTOMSA-N	672.904	3.864	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1Br	409040484	YGLBEEZPWYQYQP-ZUCAMLDZSA-N	669.550	3.523	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccccc3C)=C(C(=O)OCC)C2=O)cc1OC	409053508	YYOLGQRUCCTKIQ-STZFKDTASA-N	525.579	3.807	30	40	KHEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC)c(I)c2)C1=O	409056521	MOSRVNAFNYCDFW-XYOKQWHBSA-N	539.132	3.964	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1	409136207	RQEWZCSFHHCKTO-UHFFFAOYSA-N	523.611	3.762	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775649	LYDPXWCCFYEIMS-NSYGIPOTSA-N	506.511	3.875	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc(OC)c(O)c(OC)c1	12621878	XFJNEEYQRJYOOX-YDZHTSKRSA-N	502.505	3.573	30	40	KHEB	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1	13766032	KXONALBNAHQNOV-QLYXXIJNSA-N	500.005	3.950	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cccc(OC)c2OC)nc1C	102701762	IBBOQBJBKSIHLZ-WOOAAIBNSA-N	524.551	3.890	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2	110372482	XIAYEGGVKLYXFX-CSJROMOCSA-N	546.645	3.606	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918901	CHCPHKIHFYDASB-WMQIGXQVSA-N	524.658	3.986	30	40	KHEB	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)/C(N)=N/CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	255981499	JPAFLNQLLBSLFL-QGZVFWFLSA-N	508.572	3.633	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1OC	408916572	FJQCXEWJMGHPRM-OQLLNIDSSA-N	538.338	3.835	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(OCC)c1	409372264	JSJAFMOOJJARSY-FOKLQQMPSA-N	527.384	3.785	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	524729254	LKWCHDJLOHFDCL-UKDVYOIMSA-N	557.983	3.864	30	40	KHEB	biogenic
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1OC	32505128	MLTNOINWOYFYDE-ZAAFALQESA-N	514.547	3.567	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102513459	OCSFWWDTEHCJFO-SOIUSXPSSA-N	587.467	3.631	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921216	XBTXBBSBVZSQOF-FBSSIEDPSA-N	603.716	3.656	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)c1	408770861	BOQBVRISVYAXJD-HPFVHPJRSA-N	536.613	3.785	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408858690	KSVMAHNLZQWEOJ-XIHDXPBISA-N	579.634	3.978	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc([N+](=O)[O-])c1)C2=O	524730848	ZJFXLKJIXGFEEY-XPZKFQLMSA-N	512.902	3.746	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	1531234141	LZFJEZPCIWJVMT-FOKLQQMPSA-N	503.309	3.836	30	40	KHEB	
CC(=O)Nc1cccc(/C(C)=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1	12532891	RCPXTMJATMJAEE-AFUMVMLFSA-N	511.516	3.888	30	40	KHEB	
CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3)c2)nnc1-c1ccco1	12632150	YDRRQHXYRWUXHK-UHFFFAOYSA-N	502.622	3.540	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC	15885016	NAERMEWXIVECDT-QHCPKHFHSA-N	507.495	3.855	30	40	KHEB	
COc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	102803204	MCDIRFIZOXXFAR-RYRVMRHHSA-N	526.622	3.973	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	102888657	MNPCYYGYULXGOJ-MOBKVPTQSA-N	528.970	3.631	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O	409283765	SZZTYJPVFKITPO-UHFFFAOYSA-N	560.392	3.804	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c(I)c1	409298220	YRXSYQFVQVVIQM-UHFFFAOYSA-N	556.154	3.672	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC	409315133	NLUBBPLZSKLYIO-UHFFFAOYSA-N	501.381	3.612	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(=O)N1CCOCC1	409404178	OLFLZUZNNNBELN-UHFFFAOYSA-N	624.435	3.797	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	2139199	CJOFEFUALBZICH-MFCBUNOESA-N	585.638	3.956	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC	100255800	SWRHPUQGCCRWAW-RUZDIDTESA-N	547.516	3.948	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311594	YVQRLSIXEVBZET-ZKACAFABSA-N	533.828	3.922	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)=O)cc2)c1C	408945401	HMHNXFCRRVXLEW-MHIZIFRVSA-N	603.676	3.817	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408950924	ULLOMCKNURAFSJ-HNVNJYSWSA-N	564.660	3.779	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(C)(C)C)cc1	408953032	OLHVMDNYJYJYCI-XCELPGHSSA-N	524.618	3.505	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(N)=O)cc1Br	1531342706	JJVFIGQJIBNDHI-KIBLKLHPSA-N	552.223	3.629	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	408795635	CPWCRGHCRJEAJT-LDADJPATSA-N	560.344	3.767	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408796987	FJZDKISNVOIDFX-GZTJUZNOSA-N	576.343	3.708	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408828961	WRAFAJISRLGAKH-ZDQFFALBSA-N	537.037	3.862	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	408924929	RTHXNKSSMMOMPU-PNZYDNNZSA-N	597.487	3.590	30	40	KHEB	
COc1cc(Cl)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409295146	CWZRFFBARAUYDW-UHFFFAOYSA-N	507.772	3.691	30	40	KHEB	
COc1cc([C@H](CC(=O)NCCS(=O)(=O)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1547208637	ZLJIJBQPTOYVFR-QAWDOMJGSA-N	812.294	3.707	30	40	KHEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8835480	XOWQAIUVKHXXKD-RUZDIDTESA-N	519.554	3.730	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20231960	VDNGFZDCBZGQDH-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101312567	TZIZYSLSQZSYOV-QWUNKSFHSA-N	529.684	3.732	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531200	VTRDANCBYRZCRZ-VMOSRHCFSA-N	801.998	3.506	30	40	KHEB	biogenic
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408919561	BAVHWDLAVOLHRJ-WHNPURCTSA-N	547.677	3.828	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408947512	QHDGITBCFQWCJU-JUTHHCEFSA-N	664.905	3.695	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(I)c1	408948464	KHWVVFSQOGEXQV-MKMZGFOXSA-N	717.355	3.973	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)ON=C2C)cc(I)c1OS(=O)(=O)c1ccccc1	409092378	VDVQJQLVAIBBFE-DHDCSXOGSA-N	513.309	3.774	30	40	KHEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	409277221	AGZKLEFTXJIXFX-UHFFFAOYSA-N	513.392	3.595	30	40	KHEB	
N#C/C(C(=O)Nc1ccc(Cl)cc1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	9287617	LGJPKAXSOLFKFQ-BSKLEVBYSA-N	502.939	3.602	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN(C)C)cc(OC)c1OC	20219510	KDNRRYGSANIRIA-JOCHJYFZSA-N	510.543	3.607	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1OC	32507624	VICTXJAODFUWFF-BFNGYNHWSA-N	515.440	3.855	30	40	KHEB	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	84739792	GXNNYSDWRVKVJY-VUYJMULXSA-N	520.707	3.652	30	40	KHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102927110	IUWYKFJYTWUPKQ-VDLDRNGKSA-N	520.626	3.943	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102927341	KEKVPPABTXTEFF-IUKMQXEJSA-N	504.587	3.571	30	40	KHEB	
C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2	103118822	ASZNKQREWBEHHW-GDBMZVCRSA-N	542.731	3.687	30	40	KHEB	
N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	103851756	KONNBHOWNJZIGU-YRNVUSSQSA-N	586.180	3.926	30	40	KHEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	217345399	WCZQHCTZWXAWQV-KUVCLLKUSA-N	747.886	3.547	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)o4)c(=O)n32)cc1	408842710	AQTTVZZGUGBUGS-YPKVGQCMSA-N	521.639	3.802	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402795	GCNWQIHIVWJQNX-ZMPPFODHSA-N	540.208	3.683	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OC	3463605	BCFCHNKHVCPDCD-ZDLGFXPLSA-N	500.349	3.862	30	40	KHEB	
COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@@H](C)C3)C1=O	85982873	CKVKZAJXACTIEL-MNOVXSKESA-N	560.511	3.605	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	97952542	ALKOUDKUZAPSGQ-LJQANCHMSA-N	522.535	3.816	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@@H]2c2ccc(O)c(OC)c2)nc1C	102699373	AKNRMFWZTKVXEM-NHFXJNLRSA-N	524.551	3.896	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	408941808	DCAVQOMAKXYROY-MQSIPVOJSA-N	593.593	3.684	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(OC)c1	408949110	LKNUYAWLZDRVDQ-VLHNTZRTSA-N	622.650	3.934	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409311899	COHZNSCHRXRUQX-UHFFFAOYSA-N	602.442	3.538	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1	730318	WVTBBLXWBHEHAT-QFIPXVFZSA-N	509.609	3.706	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	2671893	XRRGPQKCABAHQE-UPWSPCOFSA-N	576.671	3.933	30	40	KHEB	
N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nc1-c1ccccc1	97995358	RYGCQQFJTNJEIY-UHFFFAOYSA-N	524.609	3.709	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1	101101241	FNVCXZZSKBEWIP-SBXHHDGASA-N	551.441	3.697	30	40	KHEB	
O=c1n(S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c2ccccc2n1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	102419114	RYWDWMHYNFQZGY-UHFFFAOYSA-N	594.364	3.668	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409065360	KYTLWQRVIMOZLY-PXLXIMEGSA-N	563.544	3.766	30	40	KHEB	
O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc([S+](O)(O)=NC2CC2)cc1)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1	409416003	WFHFHYWUDYVNBP-UHFFFAOYSA-O	651.784	3.856	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	97953959	JQIVXDLQOVRMKQ-HXUWFJFHSA-N	534.359	3.549	30	40	KHEB	
CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982153	CZJYEBFMSCUQTL-AQTDBHCXSA-N	551.090	3.731	30	40	KHEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCCCC3)c2)c1	100475840	QBYISSSPVMICQD-NHFJDJAPSA-N	527.647	3.957	30	40	KHEB	
NC(=O)C(=N/Nc1ccccc1I)/N=N/c1ccccc1I	104226457	YMPYEIAUXDPIJS-ZSTRDAJGSA-N	519.084	3.890	30	40	KHEB	
COc1ccc(C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)O)cc1	118921285	HVIBYUDKRWRRHK-BZOJFXOISA-N	623.743	3.963	30	40	KHEB	
CC1=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C(C)=C/C[C@@H](O)C[C@@H]1CCCN1C(=N)N	257383914	BCOQUXPMOLQABB-DAWMNSBSSA-N	855.127	3.608	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(NC(C)=O)cc2)c1C	408959393	ZMIBMTLPNDUPPV-URYXAQPSSA-N	618.691	3.573	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCN(C)C)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547208882	SYWMOTFQMITDQT-UUJYQVMHSA-N	601.052	3.673	30	40	KHEB	biogenic
COc1cc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	27662448	TWVNQGYMQMGPRM-FQEVSTJZSA-N	503.393	3.920	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	38536865	XKDVMUSREPJJIK-UHFFFAOYSA-N	514.007	3.955	30	40	KHEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(Cc4ccccc4Cl)C3=O)c(C)c(C#N)c(=O)n2C)CC1	100912951	SMYILMBKJSRGND-BKUYFWCQSA-N	528.103	3.762	30	40	KHEB	
N#Cc1ccc(OCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCOCC2)cc1	102996354	FZBJDSQXOTYRDL-UHFFFAOYSA-N	527.002	3.867	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103788906	WACORSJMXFYNMP-MTGKDYNDSA-N	547.942	3.896	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	408725332	FJXOZRCZYLPZCF-OGLMXYFKSA-N	524.025	3.995	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	408939619	BLCKOTNWMSUOQJ-PWJLHDLSSA-N	620.663	3.831	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408958149	VJBIJNCAGFLICI-OZORCGAZSA-N	727.350	3.586	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1OC	409276035	XPSBQGPFNUPDGB-FYJGNVAPSA-N	588.423	3.933	30	40	KHEB	
NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409326090	GPBJFKMAQMDVDU-UHFFFAOYSA-N	528.363	3.861	30	40	KHEB	
CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3	514288012	JXESDAACXDJROS-JQVPFXIZSA-N	535.637	3.617	30	40	KHEB	biogenic,in-vitro
Cc1ccc(Nc2nnc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCN4)c3)s2)cc1	13128724	GJKNAUUSKLYRRY-UHFFFAOYSA-N	502.647	3.792	30	40	KHEB	
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	13785573	VHSGTSWOXPVROA-RUZDIDTESA-N	506.610	3.884	30	40	KHEB	
C#CCN1C(=O)S/C(=C\c2cc(Br)c(OCC(=O)OCC)c(Br)c2)C1=O	13881598	MFHXSRUKJFWUAJ-JYRVWZFOSA-N	503.168	3.823	30	40	KHEB	
COC(=O)C(C(=O)CSc1nnc2n(-c3cccc(OC)c3)c(=O)c3ccccc3n12)=C1Nc2ccccc2N1	103129495	WNXZYQKLBXKFJV-UHFFFAOYSA-N	554.588	3.625	30	40	KHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)c1	408957750	UGURMRKUXMCXDJ-RGPBOXAPSA-N	606.632	3.644	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	409074088	XTQOTSSFGDFLJQ-UHFFFAOYSA-N	503.935	3.700	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1cccc(C)c1	409357504	IPBKMVZKVGEHPO-NRFANRHFSA-N	504.660	3.704	30	40	KHEB	
O=C1OC2(CCCCC2)OC(O)=C1[C@@H]1C(=O)C(Br)=C[C@@H]1N1CCN(c2ccccc2)CC1	8385685	RLFVQRWTJKOELN-RBUKOAKNSA-N	503.393	3.658	30	40	KHEB	
Cc1cccc(C(=O)Oc2ccc([C@@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)c1	33165312	JYZCPHZHEFHATD-JOCHJYFZSA-N	505.530	3.777	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	100156028	JACWXJLIHJVKQL-ZKMPZPQNSA-N	557.578	3.976	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	100156036	JACWXJLIHJVKQL-ICDZXHCJSA-N	557.578	3.976	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310149	QIUXTPHOFBGPGM-FQCZDGKXSA-N	515.440	3.855	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408935373	DOZADNYDUKBGJD-VVOOWDFBSA-N	573.454	3.744	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(OCC)c1	408947615	JJVYHIFCLMZDCQ-UHSBKBDLSA-N	591.061	3.658	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1	408959378	ZLWYUHIONGYGNB-BEBFARHPSA-N	574.634	3.786	30	40	KHEB	
COc1ccc(OCCN(C)C(=O)c2csc(Nc3cc(C4CCN(CC#N)CC4)nc(C)n3)n2)cc1	585294855	VNNXIYUQXOBMTL-UHFFFAOYSA-N	521.647	3.848	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	103851139	IPDSEZBEDSZSOQ-LCYFTJDESA-N	538.338	3.835	30	40	KHEB	
COc1ccc(C/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	118920394	XSSDYVBLIAUMQJ-AVXDQVDWSA-N	553.696	3.988	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	226452470	ASOUJWHSIIYCIC-GQDSBCQISA-N	543.711	3.728	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(I)c1OCC(=O)O	408790274	OPKCZLVZHMKHCN-BAMQPGQCSA-N	568.345	3.695	30	40	KHEB	
O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1)N1CCOCC1	409238175	CPNYWHBBSCIJBR-AONVMTFKSA-N	507.612	3.707	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409322695	LKAADQLYDRHRKW-UHFFFAOYSA-N	503.309	3.755	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3)nc(N3CCOCC3)n2)c(Br)c1	12446997	BUGWQXSLFPJMSL-YDZHTSKRSA-N	513.356	3.877	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311158	GWERAAHUPGADSI-GQJGBFTJSA-N	519.483	3.894	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O	102544609	ZJFKPRSJQDUMNW-HOGKFDNTSA-N	570.396	3.643	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102665053	SCOCMPBPLMPDFM-HEWWQJFPSA-N	523.567	3.822	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cccc(OC)c1)C(C(=O)Nc1ccccc1)=C(C)N=2	408775253	RTGJWQYTDQQERP-QYTZQGLJSA-N	535.625	3.895	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408937475	GPNITGZSTVCILG-MLGNGQMDSA-N	597.089	3.880	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(Cl)c1Cl	408948108	KDHYQWWMGKHAID-PSZNHSDFSA-N	537.400	3.514	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(OC)c1	408958946	XNCSJNPXBCLNPS-UVTRAYBSSA-N	622.650	3.934	30	40	KHEB	
O=C(COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)N1CCOCC1	409286068	XQGLDRXDIHGBQQ-UHFFFAOYSA-N	553.531	3.838	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(=O)c2ccco2)cc1	1836794	NVQBNQORWVIWNW-HPFVHPJRSA-N	569.639	3.843	30	40	KHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	8835537	NNYYETNHDXNPSR-AREMUKBSSA-N	522.598	3.547	30	40	KHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Br)cc2)c1	11913856	QNTHHBIMLXXOAN-PXNSSMCTSA-N	520.401	3.613	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319365	XBZXAUNCMNTJET-UCSVRSBZSA-N	531.700	3.703	30	40	KHEB	
COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC	102055051	KXCITRYVUYSILV-JLTOFOAXSA-N	529.471	3.937	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC	102624148	LFXUWQNTFHPYFW-IUKMQXEJSA-N	510.587	3.629	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC	408959431	ZPOMQKPBMDMOER-YOHHBYEBSA-N	567.426	3.523	30	40	KHEB	
COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(Br)c1O	409173316	OVKXSMBXQLHTPT-NVHABHRXSA-N	532.416	3.870	30	40	KHEB	
Cc1cc(/C=N/Nc2ccc(Cl)nn2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	97980786	NVSUJLGQBNZQNM-WPWMEQJKSA-N	544.081	3.605	30	40	KHEB	
Cn1c(Oc2ccccc2/N=C/c2cc(Br)c(O)c(Br)c2)cc(=O)n(C)c1=O	100839321	OMSIEAZTUKKWJJ-LSHDLFTRSA-N	509.154	3.858	30	40	KHEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299657	GOMLQYCHWNIDEA-DSUZULOTSA-N	508.669	3.661	30	40	KHEB	
NC(=O)C(/N=N\c1ccccc1I)=N\Nc1ccccc1I	104226442	YMPYEIAUXDPIJS-WQNZTSTFSA-N	519.084	3.890	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)NC1=S	408902516	IWGVUGIXHAIVPR-MHWRWJLKSA-N	502.346	3.749	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1	408987863	PCHJENAIXMQZBL-SJJVXOANSA-N	534.634	3.770	30	40	KHEB	
Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)cs1	1655579	KYDDIGKIEKRRDQ-PCLIKHOPSA-N	551.712	3.936	30	40	KHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(I)cc(I)c2O)n1	8404069	FSXUUJGMWZTQCS-FOKLQQMPSA-N	615.217	3.911	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	33677420	SROYQCYNOFMBEA-MRXNPFEDSA-N	510.576	3.911	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c1	101337859	OLUIVARSDPRMFW-AREMUKBSSA-N	563.632	3.662	30	40	KHEB	
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccc(Br)cc3)CC2)s1	224841903	NVXXPAXWCMIYIU-UHFFFAOYSA-N	517.496	3.759	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409035939	USENJTRIFZCKKE-FVIVVMBBSA-N	537.037	3.862	30	40	KHEB	
C=CCOc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409345479	JBSHJEZPUVHBAM-UHFFFAOYSA-N	573.128	3.758	30	40	KHEB	
C(=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1)\c1cn(CCOc2ccccc2)c2ccccc12	9196512	PXMCWBMQERFEPA-MWAVMZGNSA-N	527.629	3.630	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	102928889	NCWRNKQBSUXETA-NPJIAGGLSA-N	524.614	3.637	30	40	KHEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=c1/sc2n(c1=O)[C@@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	112255776	OCLJEHWOSBOAKM-CSJROMOCSA-N	553.596	3.872	30	40	KHEB	
COc1ccccc1[C@@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	217743758	MCDIRFIZOXXFAR-SAAIGDAKSA-N	526.622	3.973	30	40	KHEB	
CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cccc2OC)cc1	408947690	JLUAPFBKLMNYJF-BURVURAQSA-N	676.723	3.971	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408955868	QXSPXUGQNFPVCE-MEKONTDUSA-N	649.657	3.703	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	409160191	DQYDQHPHGIIYJD-JMNAIIMKSA-N	584.588	3.939	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409336252	MYUFPTGLVLVFJS-OGRZUZBBSA-N	547.677	3.697	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc(OC)c1OCc1ccc(C(=O)O)cc1	409374391	OJXQZVNFIOZFDU-LPYMAVHISA-N	516.506	3.956	30	40	KHEB	
CC(C)(C)OC(=O)N=C(NOCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C	1083814364	XNDOAHHKSYDJAO-HNNXBMFYSA-N	532.635	3.949	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OCC)C(C(=O)OCC)=C(C)N=2	9305773	MTUAJYDAXNGNOW-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	20086010	BZYZUSHZLVZVJN-BSEYFRJRSA-N	522.558	3.745	30	40	KHEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(OC)cc1)N1CCN([C@@H](c2ccc(OC)cc2)[C@H](C#N)C(=O)OCC)CC1	22584736	CCXFGEVSCVZDDA-PUHABZHSSA-N	548.640	3.510	30	40	KHEB	
COc1cccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2CCN2CCOCC2)c1	102962469	XTOFUDZAGVPDSW-YMVPSHTBSA-N	517.051	3.950	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918864	OHPFWUCPFOYCAG-IXCRCBCZSA-N	601.810	3.716	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OCC)c1	409324686	UVADDAYKHDCQIQ-UHFFFAOYSA-N	613.250	3.861	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(F)c(Cl)c1)C2=O	524731910	OTXYOYYKJCGPIG-ZIQYAYLKSA-N	616.429	3.982	30	40	KHEB	biogenic
CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1=O	5809313	WRXVFUHASPZLHA-FGPWTAISSA-N	544.589	3.568	30	40	KHEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(OCc3ccccc3)cc2)CC1	100421775	PAHWJFFPUGQILI-OGLMXYFKSA-N	537.598	3.506	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Br)c2)c1C	102882504	KTQLDRCVWSBBEP-PGVNHDJNSA-N	541.402	3.889	30	40	KHEB	
COc1cccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)c1	102963778	AUOQTHPAAWZCIA-RPBGBGCUSA-N	519.529	3.651	30	40	KHEB	
Nc1ccc2c(c1)C(=O)/C(=N/Nc1ccc(-c3ccc(N/N=C4/C=CC(=O)C(C(=O)O)=C4)cc3)cc1)C(S(=O)(=O)O)=C2	136340659	QUYFXQBNYQFNSA-MFXNNIOLSA-N	583.582	3.747	30	40	KHEB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n21	408958824	WVBMSTVIWZTVLK-MFUBYVTQSA-N	582.476	3.860	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408997139	RPHACDQMMUTWOC-KMBIYUNPSA-N	564.660	3.648	30	40	KHEB	
COc1cc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC	524730834	YYIOBGRWXIXWJN-UKDVYOIMSA-N	557.983	3.864	30	40	KHEB	biogenic
C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=S)N(c3ccc(OC)cc3)C2=O)cc1OC	6645194	MSEXAXPXJNZBRF-YBEGLDIGSA-N	503.374	3.862	30	40	KHEB	
COc1ccc2c(CCN/C(=N\C(=O)CSc3nccc(C)n3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758600	LKJUPRRMLQGHPR-UHFFFAOYSA-N	504.620	3.601	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	9672834	PJNFQLOZNNQBOO-WOVYWWTOSA-N	522.392	3.730	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20308938	JUCHENIQOTYPTO-NRFANRHFSA-N	504.967	3.601	30	40	KHEB	
NS(=O)(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	102885923	XNDUOACYUAOEHX-NHFXJNLRSA-N	513.915	3.522	30	40	KHEB	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	118921766	RYCRVRSGYQZCDH-MSIMOFTPSA-N	565.707	3.990	30	40	KHEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1)c1ccccc1I	408726446	MGZWWHKEDZLAGJ-MTDXEUNCSA-N	613.460	3.968	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c(OC)c1	409278616	FAHVYEAQYHTJMR-UHFFFAOYSA-N	608.287	3.612	30	40	KHEB	
COc1cc(Cl)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409285334	NINMFWQWGVASBH-UHFFFAOYSA-N	521.799	3.865	30	40	KHEB	
CCOC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409290766	UXLYFWINCRZSSL-UHFFFAOYSA-N	570.181	3.896	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409389249	PHXYUMUQGTUUSO-CJJGVWJISA-N	532.625	3.777	30	40	KHEB	
COCCn1cnc2ccc(NC3=CC(=O)[C@@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)[C@H](C)C3)cc2c1=O	524729573	ZDTZKBFRZNPHQW-ASHKIFAZSA-N	539.972	3.632	30	40	KHEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccccc1OCC(=O)N1CCOCC1	1531177773	BYFNQDKUJUDZDP-DICXZTSXSA-N	527.419	3.576	30	40	KHEB	
CC(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8895435	DHWVSDRIJPGIEF-AREMUKBSSA-N	506.599	3.882	30	40	KHEB	
C=C[C@@H]1C[C@]1(N)C(=O)N(C(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)S(=O)(=O)C1CC1	98043809	YLAFMPDBVVAXIY-WVWIJVSJSA-N	748.299	3.935	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC	408778370	SGSMYURHXNWDTB-LICLKQGHSA-N	530.318	3.595	30	40	KHEB	
COCc1cc(C)nc(N/N=C\c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3)c(OC)c2)c1C#N	409064966	RIAAOXGDPHAEBV-WKIKZPBSSA-N	504.503	3.788	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC	409317620	QRLXEUMXMWDIHM-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	1531192288	ZZLKREUIXBHOFF-MWLSYYOVSA-N	571.472	3.975	30	40	KHEB	
N#Cc1ccccc1Cn1c(=O)n(-c2ccc(CC(=O)NCc3ccccc3)cc2)c(=O)c2sccc21	9598899	IXHLVRIQUQIOMI-UHFFFAOYSA-N	506.587	3.993	30	40	KHEB	
C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)c(OC)c1	97964381	UCEXBYOUEDEZCN-OQZKWKKUSA-N	540.623	3.503	30	40	KHEB	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N=C\C1=C(N2CCOCC2)/C(=C/c2cccc([N+](=O)[O-])c2)CC1	97994675	FDUFWGOURFNDIM-CEUBNSFPSA-N	502.487	3.694	30	40	KHEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100936986	MGQKUUKFEHEFKE-UHXUHPRTSA-N	518.457	3.581	30	40	KHEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCCCC1	118919045	CPWQPDILTSXIIH-YAFNRHCJSA-N	555.712	3.585	30	40	KHEB	
CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccccc1	408897792	ZORWJMVPMPHITB-HZHRSRAPSA-N	539.429	3.928	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OCC	409030241	CQUDDTYXIKNWGN-IVNHJSRESA-N	518.635	3.934	30	40	KHEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)O)C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)O	409065045	GVMSWLBQPWWILV-UHFFFAOYSA-N	511.571	3.929	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OC	409240634	QTYOCTGSYKUWBB-GZTJUZNOSA-N	516.348	3.563	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409302653	FVFJRVGXETXZIA-LLVKDONJSA-N	508.756	3.952	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc2c(c1)OCO2	409405555	OJVQINANIAOACI-WWLNLUSPSA-N	572.355	3.749	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	1531382622	BVLPLNAIFTWQLV-UVHMKAGCSA-N	507.344	3.581	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139304	MPRNQDPUJJVYBA-PPKSZUAGSA-N	684.167	3.702	30	40	KHEB	biogenic
C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](OC)[C@@H]5O)[C@H](C)O4)CC[C@]3(C)[C@H]12	1772588275	OHDJGUWKOIBIKY-PGZJNZLQSA-N	792.960	3.941	30	40	KHEB	
COC(=O)[C@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C(OC)C(=O)N1c1ccc(OC)cc1	8838058	FHBMGWAZPJZQQZ-MHZLTWQESA-N	517.494	3.715	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Br)ccc1O	20308935	WFUKNPUXFVGOLW-NRFANRHFSA-N	519.367	3.594	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C	102498011	XGAURGVYSYUXFO-ZHHPLPSFSA-N	529.431	3.910	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)=C(O)C(=O)N2CCCOC)cc1	102584219	PNVMUMDZTGAOHY-VWLOTQADSA-N	542.654	3.897	30	40	KHEB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	253387415	IXFPJGBNCFXKPI-MCHFTCQRSA-N	650.762	3.928	30	40	KHEB	biogenic,in-vitro
C/N=C1/S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C(=O)N1C	408929516	KKTWQEOBSCOCRF-NDWSVSLVSA-N	537.379	3.849	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC	409073002	FSXSRGKDGKDTJV-HCGXMYGOSA-N	509.222	3.711	30	40	KHEB	
O=C(CSc1nnc(-c2ccccc2)n1Cc1ccco1)N=C1C=CC(=[S@](=O)(O)N2CCCC2)C=C1	409415981	OADOCFZENPVIDB-UHFFFAOYSA-N	523.640	3.713	30	40	KHEB	
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C	8234241	JGUYJMIAKPTIAH-MTAILJIJSA-N	562.744	3.613	30	40	KHEB	biogenic,in-vitro
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317790	LOFLJSOFVXERIH-FBILQTODSA-N	546.839	3.789	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102596952	YVNFRMFNIMVNSF-CJJGVWJISA-N	542.604	3.774	30	40	KHEB	
CCC(C)(C)C1CCC(=NNC(=S)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1	105613317	FZERSYNZSBRRIG-UHFFFAOYSA-N	551.779	3.813	30	40	KHEB	
COC(=O)COc1cc(Br)c(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408967102	SEPXBZUXYBPWMN-GIJQJNRQSA-N	507.362	3.910	30	40	KHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccc(OS(=O)(=O)c3ccccc3)cc2)C2=C1CCCC2=O	409069075	BYCGRZDYZDSYDQ-UHFFFAOYSA-N	507.564	3.952	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390137	SNGNNRGIEQZOEG-MYXKAAJQSA-N	564.063	3.752	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1F	409406012	PQJIWGPNKBFWFR-YKTUVVHCSA-N	589.361	3.597	30	40	KHEB	
COc1cc(N2CCOCC2)ccc1/C=c1\sc2n(c1=O)[C@H](c1c(OC)ccc3ccccc13)C(C(C)=O)=C(C)N=2	634786	CDUQKYXSCULDQU-OGEXXFCLSA-N	569.683	3.831	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	1451560	STNLCOOUTXPFIH-DEOSSOPVSA-N	551.441	3.854	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1	8859791	YURGLBDQCXFWBY-JOCHJYFZSA-N	515.404	3.758	30	40	KHEB	
CC(C)(C)NC(=O)CCN(/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)C1=NS(=O)(=O)c2ccccc21	27572085	BCGJZUUHMDJTIM-WGOQTCKBSA-N	523.571	3.945	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102932210	MNCHASIULYUYJO-IUKMQXEJSA-N	536.581	3.603	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408944929	GZYZECOXTYTKMO-URYXAQPSSA-N	649.657	3.703	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409035351	PPQAKZOTQQENLC-DTDQMKFYSA-N	640.714	3.914	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	409285726	WWGMWPQRTVVDDM-UHFFFAOYSA-N	513.392	3.962	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1cccc(C)c1	409357506	IPBKMVZKVGEHPO-OAQYLSRUSA-N	504.660	3.704	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1	409404990	FPRLJXZOYHYSSB-PCNTZYQVSA-N	538.944	3.805	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(OC)c3c(c1)OCCO3)C2=O	524729212	JONABOBKMVYSSQ-YRQPMEPRSA-N	555.967	3.618	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	101310449	GKGFBMKVFPTJML-TXTDGAROSA-N	564.635	3.565	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	109338611	GANPRVKLAZHOLS-YRNVUSSQSA-N	552.613	3.758	30	40	KHEB	
COC(=O)COc1cc(Br)c([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408793328	DPVAQIVXCCJCSD-NRFANRHFSA-N	528.355	3.751	30	40	KHEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	409140164	FHWUGVKFCPHFBO-QGZVFWFLSA-N	500.393	3.739	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)N1CCOCC1	409325437	YQSGYFOXOMYUEP-UHFFFAOYSA-N	557.445	3.630	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc(C(=O)O)cc1	409352215	ZGYIQLHWNZSSNX-UHFFFAOYSA-N	504.455	3.568	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2060528	WZVNNGJLVCCUSB-ZCCPQQFYSA-N	541.673	3.999	30	40	KHEB	
N#Cc1c(NC(=O)COC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)sc2c1CCCC2	2653367	IJUQICGGANZATI-UHFFFAOYSA-N	509.609	3.773	30	40	KHEB	
CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CSc2nc3c(cc2C#N)C(=O)CC(C)(C)C3)c1	8692374	XPAKFPHZGDUJLG-UHFFFAOYSA-N	507.037	3.743	30	40	KHEB	
C=CCNC(=O)c1ccccc1NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2Cl)s1	222718532	UCHPMQVYVAZCKK-UHFFFAOYSA-N	512.400	3.814	30	40	KHEB	
CCOC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I	408796035	OCBGXDANPXNJLS-NRFANRHFSA-N	559.356	3.975	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)c(OC)c1	408979661	RPAAFJNNECGVLZ-PKYOQBLNSA-N	596.665	3.802	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1	409290588	MKFKOIYGGQXWHV-UHFFFAOYSA-N	542.615	3.884	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)N2CCOCC2)cc1	1531104868	ARMQBDUOCYIXIY-DICXZTSXSA-N	527.419	3.576	30	40	KHEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@H]1CCCO1)C(=O)[C@@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	2394359	INWSNOREICHKAH-SPLOXXLWSA-N	520.957	3.584	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97969879	ZYLOBGOXDROYPY-MHZLTWQESA-N	552.624	3.556	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1OCC	100303516	GLUUFDJNWTUURZ-SJJVXOANSA-N	534.634	3.770	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC	100307239	FLVPRADAJAMNHK-GTWFGUSFSA-N	534.634	3.770	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305132	OCTVVCPOGLFJMX-MOYGZLJBSA-N	531.656	3.995	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306362	PADKAVBMNMTCPW-VYUAJBKOSA-N	533.647	3.563	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1OCC(=O)O	409294809	CAKAARABXXEDPN-UHFFFAOYSA-N	525.153	3.584	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409320172	CEEDJYMOFBMNSW-MRXNPFEDSA-N	572.416	3.701	30	40	KHEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1	1547138573	CSTCSZZPRQKMKB-IDLIGQKASA-N	564.982	3.878	30	40	KHEB	
COc1cc([C@H](CC(=O)N2CCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138654	DSNLGFIRQAIMHH-YSZKKOMBSA-N	615.079	3.754	30	40	KHEB	biogenic
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N(C)CCC#N)ccc1Cl	2635054	MWCMBWMJCOGSEI-UHFFFAOYSA-N	510.399	3.904	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8900085	KEMOXFCRKIMBFX-SBXHHDGASA-N	506.555	3.594	30	40	KHEB	
CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@H]2CCCO2)cc(OCC)c1OCC	97965086	ACAKDQLLIHSNAS-FKLIUTMBSA-N	571.634	3.946	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OC	103847931	FXISILXCHJIOJK-CXUHLZMHSA-N	542.326	3.882	30	40	KHEB	
Cn1c(N/N=C/c2cc(I)cc(I)c2O)nc2ccccc21	408667314	VINOLDYKDZGPDE-QGMBQPNBSA-N	518.096	3.934	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC)c(I)c1	408951326	NBICFAKVFPBWOU-XMJORCLOSA-N	764.355	3.815	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCc3ccccc3C#N)C2=O)o1	409400041	NINICUDRRCZMII-UUYOSTAYSA-N	500.511	3.676	30	40	KHEB	
Clc1ccc(COc2ccccc2/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1	103429298	YUAIMKMYVRTTJS-NTFVMDSBSA-N	544.443	3.877	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1	408937876	ACIPRGXEBRQANV-KQTRJJGBSA-N	676.723	3.971	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OC(C)C	408938476	AMEWPWVSWIVRLY-ROPFDBBHSA-N	561.035	3.648	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OC(C)=O	409295342	DUBUOSIZLBYKBL-UHFFFAOYSA-N	556.154	3.888	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	409353082	YJZLYRMPCUBGSO-MGSPXPDISA-N	596.459	3.789	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1N/C(S)=C(/C(=O)c1ccc(Cl)cc1)[n+]1cccc(CO)c1	12565900	WMHONKALSCPONK-UHFFFAOYSA-O	519.068	3.729	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)c([N+](=O)[O-])c1	35395980	NKWLCUSQAKKJBF-RFVSGWPVSA-N	502.589	3.813	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302127	ASOUJWHSIIYCIC-SSBBOGBISA-N	543.711	3.728	30	40	KHEB	
CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	101429118	SIUDYFSSCFPOFS-MIXAMLLLSA-N	554.051	3.622	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	102413664	XVDNLPRKKSQEHD-RQLGBQGVSA-N	555.450	3.744	30	40	KHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccc(N3CCOCC3)cc2)c1	103137369	DCGQSVJKFNPPDX-UHFFFAOYSA-N	535.622	3.700	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	409051530	AZQRFEBGRUNPEU-STZFKDTASA-N	525.579	3.807	30	40	KHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@@H](C)C(=O)O	409274842	GGJMIJWOGHEBLU-ZDUSSCGKSA-N	500.349	3.939	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409407274	SYAHSMPSPHTCEE-SNHGZMDHSA-N	572.355	3.718	30	40	KHEB	
N#C[C@](c1ccc(Cl)cc1)(c1ccc([C@](C#N)(c2ccc(Cl)cc2)N2CCOCC2)nn1)N1CCOCC1	1400466	YEQGDUDJOKCXFP-NSOVKSMOSA-N	549.462	3.982	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	8444881	LKJOPRLLMTZJBQ-ABBNRAPFSA-N	530.646	3.942	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	9994125	VRVHCXDEOIYXKQ-AREMUKBSSA-N	506.599	3.869	30	40	KHEB	
CCCCCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C(=O)OCC)CC2)SC1=S	11614284	IXUSDHUZWBEAOG-HKWRFOASSA-N	531.704	3.625	30	40	KHEB	
CC[C@@H](Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cc(C)on1	19848559	AOTWBHHBUWNTGD-GOSISDBHSA-N	508.560	3.906	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20230436	ZXGZAVMQHKAUDX-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102868997	MKGVCCGIBQTQEN-CZNAVJSXSA-N	533.581	3.964	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102891180	PWRVPXHKKHTDKJ-RQBWANKVSA-N	548.573	3.974	30	40	KHEB	
CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	103097948	GNYZDVZGBYUOLD-UHFFFAOYSA-N	528.930	3.740	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769008	KWXZNHMHVCOGJB-FNGUVFISSA-N	573.490	3.643	30	40	KHEB	
NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409305748	NUKBSWINRJIEPK-UHFFFAOYSA-N	528.363	3.861	30	40	KHEB	
Clc1ccc(COc2ccccc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	30976797	AOHVBZQTAGHZHS-MTDXEUNCSA-N	509.010	3.828	30	40	KHEB	
CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	97981954	MBHCRJVZGKELEB-CIKHDRDXSA-N	547.659	3.994	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	524729255	LKWCHDJLOHFDCL-YRQPMEPRSA-N	557.983	3.864	30	40	KHEB	biogenic
CN(C[C@H](O)CON=C1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1	2685771	UZYMIKGSXDGGFC-KRWDZBQOSA-N	501.402	3.880	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2cc(OC)c(O)c(OC)c2)c([N+](=O)[O-])c1	25336196	AQOGLXAOKNWLBV-YDZHTSKRSA-N	502.505	3.573	30	40	KHEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCCCC1	70699963	CPWQPDILTSXIIH-IQDQWBDQSA-N	555.712	3.585	30	40	KHEB	biogenic
CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	98047952	SKYMRDMEOJCWFD-SANMLTNESA-N	539.698	3.954	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc1OC	102927345	KEKVPPABTXTEFF-NPJIAGGLSA-N	504.587	3.571	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1	103559532	WKOQCKKNNCMRTL-LAJNEPIXSA-N	562.607	3.929	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC	408911416	NLGWJKKXBNSQJF-NLZIUFDSSA-N	642.528	3.879	30	40	KHEB	
O=C(O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1I	408931199	IIWJZJALHNGGSY-SSDVNMTOSA-N	592.171	3.946	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(F)cc2)c1	408955925	RAJIHPXQQBQGLO-MEKONTDUSA-N	592.624	3.925	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2cc(Cl)c(OCC(=O)O)c(OC)c2)C1=O	409051378	LKLQBRVBPNFVPQ-WQRHYEAKSA-N	531.970	3.982	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409101332	XVNUYHQECMBFNJ-NQCZSQBNSA-N	517.651	3.677	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OCC)cc1	409412171	SMYBJDPBPAGNNS-UHFFFAOYSA-N	511.575	3.974	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1cc(Br)c(O)c(Br)c1	97980879	VRWSWRADJJNVLZ-AWQFTUOYSA-N	550.298	3.796	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102507460	VGKXOPAUXWMWHN-IIHDFJPDSA-N	503.555	3.736	30	40	KHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c1	102926737	DGIQNFCXZGWKMS-HOGKFDNTSA-N	515.404	3.602	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N5CCC[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918999	ZRFNLVFXMGHTOG-CNMUMWLUSA-N	581.754	3.903	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC	408755105	YPKJNLBDHHOMRU-FBHQFGEZSA-N	555.450	3.744	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC	408873789	XBSMVRMXKAVLRB-UVTDQMKNSA-N	534.281	3.507	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)cc1	408959273	YZELJIKEJZTJQZ-NKYRLTDRSA-N	574.634	3.786	30	40	KHEB	
NC(=O)COc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Br	409225949	RPSXPDGUWNQLJT-UHFFFAOYSA-N	524.209	3.777	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859552	SPNLXSWUFRENIU-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC	216057454	XSXLQDXKDMHIIP-DHRITJCHSA-N	542.370	3.773	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257198661	FPRYINMZQWLSPW-PNRWFODMSA-N	638.802	3.900	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC	408959429	ZPOMQKPBMDMOER-NCXTUDGVSA-N	567.426	3.523	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc1I	409124095	KDELPVDDFTWDFG-IZZDOVSWSA-N	571.130	3.582	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386364	FBBNDYBRRXLBID-BHUPMCRJSA-N	577.662	3.847	30	40	KHEB	
C=CCn1c(Sc2ccc(S(=O)(=O)NCCCN(C)C)cc2[N+](=O)[O-])nnc1C1CCCCC1	8686761	WODOFYSHORIFHD-UHFFFAOYSA-N	508.670	3.801	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@@]3(C)C(=O)C[C@]12C	253389190	AEGZYCGXUREGSM-KKCDUWNBSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC	408739801	FTRQDRLYIAARNP-GDNBJRDFSA-N	504.280	3.531	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	408814260	SHMYARUNOIFWSG-WHNPURCTSA-N	508.599	3.964	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408822860	CFXQWDVWTXLGJB-YMSBRDKKSA-N	581.488	3.890	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	408936764	INZLUKKAKZVLFX-RYOBIWAXSA-N	560.672	3.996	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408958148	VJBIJNCAGFLICI-IFFKDRNLSA-N	727.350	3.586	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409012034	HEFCQNISKLALPK-ABBNRAPFSA-N	578.687	3.655	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409043946	NEKIRVCXSMCGBZ-FSFYKJEYSA-N	699.576	3.532	30	40	KHEB	
C[C@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089096	HPDKBPXHXBGCAY-OCUDCKRJSA-N	523.670	3.718	30	40	KHEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)CC2)c1C	34800887	UOPKWXRTJQEPMH-INIZCTEOSA-N	514.717	3.923	30	40	KHEB	
N#Cc1ccccc1COc1ccc(Br)cc1/C=C1\SC(=O)N(CC(=O)N2CCOCC2)C1=O	97944914	JUHWXZAXOFWDLT-MTJSOVHGSA-N	542.411	3.795	30	40	KHEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	98042935	JKSCGKQXAXPSKX-IAGOWNOFSA-N	558.350	3.522	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	101312197	HXKFIAPBBQTMPK-ZJWNCGCPSA-N	527.346	3.943	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OCC)cc1	109676103	RLJNMWFFSXKISV-RIYZIHGNSA-N	537.642	3.940	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223297330	FXXFLZBKPQITNC-HHHXNRCGSA-N	505.640	3.521	30	40	KHEB	
N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O	409038020	ZGADZLIWDZCKJV-UXENOIJOSA-N	564.601	3.902	30	40	KHEB	
O=C(COc1ccccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O)N1CCOCC1	409295892	PLAHQNWPZLKUGU-UHFFFAOYSA-N	508.534	3.930	30	40	KHEB	
O=[N+]([O-])c1cccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc4ccccc4c3)cc2)c1	8861137	KKDZQPQDAASWSZ-LFVJCYFKSA-N	511.537	3.828	30	40	KHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1O	9235691	JPOBIDPBVBCJPW-PXLXIMEGSA-N	509.584	3.641	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@@H](c3ccccc3)[C@@H]2C(=O)OC(C)C)cc1	227190470	XCZXVTOPRQWHIW-ZRWGZHEZSA-N	544.670	3.703	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cc(OCC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391450	ZDPABVZYSAHSPS-NPJIAGGLSA-N	638.540	3.871	30	40	KHEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3cc(Cl)ccc3C#N)C2=O)cc1	12569578	RCFSBIKFADTLGE-UHFFFAOYSA-N	504.930	3.663	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1OC	101313266	DIIZREWDGNRBOY-LNGURRPPSA-N	553.500	3.927	30	40	KHEB	
COc1ccc(CCNC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)cc1OC	102926661	CKAKWBHMMJVAQP-IHMZUKPYSA-N	504.612	3.980	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408935372	DOZADNYDUKBGJD-JUTHHCEFSA-N	573.454	3.744	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409146918	LTHRXIQZDHVEJF-WOJGMQOQSA-N	547.349	3.704	30	40	KHEB	
COc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(=O)N1CCOCC1	1531095637	AHBFGXBPARPLSV-MBTHVWNTSA-N	557.445	3.585	30	40	KHEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4Cl)nn3c2=O)c2ccccc21	100871220	UWQZXDDZTFOZGE-FCQUAONHSA-N	521.042	3.990	30	40	KHEB	
O=[N+]([O-])c1cc(Br)cc(/C=N/CC/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)c1O	101667505	NXFPFSRHQMLHSS-OKXCLTPOSA-N	516.102	3.977	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102504975	LNPLYVIHCQPFDL-NXLSWJSLSA-N	512.603	3.791	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102878352	VMRSGNWCMRUIAF-YFVVEFNMSA-N	550.652	3.951	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408830618	OMVMPKAQSBBXGW-ZMIGGIFCSA-N	518.635	3.940	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC	409158271	XBKKWCRONVZYLZ-NVMNQCDNSA-N	564.357	3.960	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc(C(=O)O)cc2)c(I)c1	409373803	WGWGDEPFXMIQNG-LSFURLLWSA-N	609.227	3.991	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939662	DAGDKBZJUOWHHN-IVCQMTBJSA-N	538.553	3.869	30	40	KHEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCCCC1	118919044	CPWQPDILTSXIIH-ZQIDOJFDSA-N	555.712	3.585	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/C1=C[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2C=C1	408741989	OSPGCISTNCBYLG-YZVICFFFSA-N	534.391	3.649	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(Br)c1)C(C(=O)OCC)=C(C)N=2	408919825	CZFADIKDFZAJHG-DLBLZJNESA-N	567.461	3.581	30	40	KHEB	
Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1	4113509	WCUHIUVOMWZAGL-SRZZPIQSSA-N	511.222	3.749	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OS(=O)(=O)c2ccccc2)NC1=O)Nc1ccc(F)cc1	59222138	CWGULMWTSFHARY-YYHBXHNPSA-N	526.571	3.544	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc(I)c1OCC(=O)OC	408790857	RPBWKOKNXJJJEO-OAQYLSRUSA-N	589.382	3.983	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408946096	IDJSVUXTLJJXIL-AJIPUMCYSA-N	650.601	3.816	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)o1	408950036	LWWNCSDLZWPJAJ-SLIKLEJFSA-N	627.050	3.907	30	40	KHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408950201	MDGRVGINYVUXCG-AJGOVQJNSA-N	591.448	3.526	30	40	KHEB	
O=C(O)c1ccc(COc2c(I)cc(C=NO)cc2I)cc1	408994661	IJSDQNJTLYEWLH-UHFFFAOYSA-N	523.064	3.981	30	40	KHEB	
C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	409319161	BHIQUGBHQWXMBN-UHFFFAOYSA-N	527.419	3.985	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@@H]1C)NC(=O)C[C@H]3c1cccc([N+](=O)[O-])c1)C2=O	888090892	ZJFXLKJIXGFEEY-JVQKCWSZSA-N	512.902	3.746	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2\C(O)=Nc3ccc([N+](=O)[O-])cc32)cc1	12524855	BSRHJJYUNQHNJA-UHFFFAOYSA-N	512.460	3.730	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	20149938	BGVROSDMVNYWAU-DEOSSOPVSA-N	527.618	3.746	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	101313296	SMOQIYKLZQGYDU-ZFFANLAPSA-N	546.509	3.582	30	40	KHEB	
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCO	104034270	FGGVRPFJBBRZFG-UHFFFAOYSA-N	596.799	3.576	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409296375	HMZKNEYQWQOSRK-CYBMUJFWSA-N	547.362	3.987	30	40	KHEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@H](C)O1	8881805	ACZWHSMOFIBEHC-HOTGVXAUSA-N	516.689	3.829	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(Cl)c1	102867011	NWORHYHDBVYCLO-ZHHPLPSFSA-N	533.046	3.973	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccc(Br)cc1	408533203	JOQAZZCBQSLOCS-AWEZNQCLSA-N	512.101	3.655	30	40	KHEB	
C#CCOc1c(I)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408942074	DKCGEZJACJTPRG-UALNODDKSA-N	727.350	3.586	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408947958	JXUBUHDZXWOZHY-XNEOADJKSA-N	619.631	3.694	30	40	KHEB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N	408985831	NONKIOVLVCRUKM-WHNPURCTSA-N	536.613	3.785	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	409101441	XSERGCXWLWVBFK-SUAMDDGLSA-N	622.700	3.602	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)N4CCOCC4)cc3)cc12	409292187	SLMYBHHEDOHJIL-UHFFFAOYSA-N	538.560	3.938	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1	409300444	WRHMNHBHMLFFLQ-UHFFFAOYSA-N	608.287	3.748	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409309819	MUQRESQWZHAWLZ-NSHDSACASA-N	536.770	3.980	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc(OC)c3c(c1)OCO3)C2=O	524731297	RVAUCIFRYXHNAX-RVKZMAQPSA-N	541.940	3.575	30	40	KHEB	biogenic
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	3770583	KGMMTURSQUYOOI-LJJBLSSYSA-N	555.425	3.712	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc(N4CCOCC4)cc3)nc(N3CCOCC3)n2)cc1Cl	6280559	VHZUGRVEWRKPMR-WPWMEQJKSA-N	509.014	3.696	30	40	KHEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3[C@H](C#N)S(=O)(=O)c3ccccc3)CC2)cc1C	97982691	HJZFOYBJFBGOCU-SANMLTNESA-N	561.689	3.796	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Br)c1OCC(=O)O	100947907	DZEIYVQKGUHOQE-AFUMVMLFSA-N	548.442	3.533	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102645539	LQWSTLZAOATADQ-JLPDLQRYSA-N	536.625	3.561	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102860052	AJQBKIYXAPTUQD-NXLSWJSLSA-N	512.603	3.875	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N	409287041	YAOIYYPZFVCYFC-UHFFFAOYSA-N	500.309	3.984	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	1531245187	RRPJYIZMJHGSRD-JVWAILMASA-N	527.419	3.621	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	1531285373	UCZIFBGWVLMORG-ZGUVFNMESA-N	517.336	3.842	30	40	KHEB	
Oc1c(I)cc(I)cc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	8427472	ZTQBURYMZOHTMG-FSJBWODESA-N	643.227	3.813	30	40	KHEB	
COc1cc(OC)c([C@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC	18198295	BLQBJRQQLKITLY-SXBQZSJRSA-N	522.558	3.745	30	40	KHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100610331	AOAMIPJBPVZBRN-MOBKVPTQSA-N	524.371	3.929	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102697003	CROSXTPRTNGGPB-ZHHPLPSFSA-N	533.408	3.909	30	40	KHEB	
CCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961157	PBNWSTCJAXZWLW-SIHNDCSESA-N	548.662	3.607	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	102985502	VEJHGIHVDATOCX-KOEQRZSOSA-N	542.643	3.785	30	40	KHEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c2ccccc12	118920818	YFPKYHHHAXMGJY-QCBOBXPQSA-N	604.744	3.953	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	408941805	DCAVQOMAKXYROY-IVXWIHHPSA-N	593.593	3.684	30	40	KHEB	
C=CCn1c(C)c(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408958491	WANYFIDDTNXXQO-IFPDJJBRSA-N	561.639	3.656	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	1531285451	YGNNEWANJALBMT-ABBGQUIISA-N	536.770	3.980	30	40	KHEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1-c1ccccc1	5956203	IOXMZMWJCFYGHZ-KIBWQBKSSA-N	542.613	3.751	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8859540	CGXXMDJORGKGIJ-JOCHJYFZSA-N	515.950	3.557	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	8860124	GNBZDIFKZBDPJY-XMMPIXPASA-N	518.522	3.657	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)=O)cc2)c1C	408945406	HMHNXFCRRVXLEW-URYXAQPSSA-N	603.676	3.817	30	40	KHEB	
O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)N1CCOCC1	1531383400	IWGAVBDYYNDFDD-STBIYBPSSA-N	547.409	3.946	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccccc1)C2=O	1547139105	JUPJGAYFTCPYGN-NQWLWARPSA-N	534.956	3.870	30	40	KHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101307332	ZFFNZZWILUWCTP-ZAKLOSRSSA-N	501.413	3.682	30	40	KHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(Br)cc1	101459300	IKSMDIBUXMRUMF-FXAWDEMLSA-N	524.400	3.914	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)c1C	102927282	GJFURLBVPPEKFT-COUQNMRISA-N	506.559	3.525	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@@]12C	253389188	AEGZYCGXUREGSM-ITNGGQRMSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OC	604405351	RHAYNJFIDCXSOM-IBQQMOKRSA-N	552.971	3.511	30	40	KHEB	biogenic
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(F)cc1	2174193	MQSNPOSRYMSZHG-UXAZKMGBSA-N	539.588	3.977	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	102879898	AHEUNAHOFXVTIT-OBVHCKHUSA-N	532.435	3.944	30	40	KHEB	
CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@H](C)COC	102997067	OMEIXGBCMPQNKA-XQNNLPEVSA-N	516.576	3.997	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc3c(c1)OCO3)C(C(=O)OCC)=C(c1ccccc1)N=2	408926237	LTPGIKNHSQBPHH-JQTKYWOZSA-N	564.619	3.676	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	408953113	ONIBBOLBDXLADT-IXENOIEWSA-N	613.023	3.819	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(F)cc1	408958539	WFZLSMUKCPSYPS-SPTQHHDASA-N	622.650	3.934	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4[nH]cc(C(=O)O)c(=O)c4c3)C[C@H]1C)C2=O	524731151	LLEGLPQFSAKRJO-QYOLQKOISA-N	524.913	3.816	30	40	KHEB	biogenic
COc1ccc(CCNC(=O)c2c(N)n(/N=C/c3cccc([N+](=O)[O-])c3)c3nc4ccccc4nc23)cc1	2251262	PHYDNWOBFRJNDG-OKCVXOCRSA-N	509.526	3.938	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	8441413	PHYBJCDXCMOAAP-YIEPVFBUSA-N	509.555	3.793	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697967	VPBDKCJWEFIYJT-ULABEDEPSA-N	587.758	3.906	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408948606	KTKXVSQQLZRNPY-SLAATXNZSA-N	683.940	3.565	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12	409283555	RVKGQYCXASFVLS-UHFFFAOYSA-N	536.430	3.726	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@H](C)C(=O)O	409324145	RHXMUBWLQATHNF-CQSZACIVSA-N	501.381	3.912	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409400726	QJITUZWUUUNUBK-YBEGLDIGSA-N	505.321	3.885	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OC(C)=O	409404481	CZWHPFDLSIHZBH-LWWSYDQCSA-N	526.181	3.677	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O	604405104	WKPKANOGRQPWIC-INFYLKHNSA-N	643.436	3.751	30	40	KHEB	biogenic
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029661	OHNBILWEQFOMKM-YWWDGCQPSA-N	585.587	3.688	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@H](OC(C)=O)/C(C)=C/COC(C)=O	67913183	STOYMKJWHHPSDH-VHPZGGLUSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc(I)c1OCC(N)=O	97959521	ZEABZBWEOIQYDV-JHNUCZAJSA-N	609.442	3.965	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	408957902	UMAKQZAVUNXSHX-DONMARJCSA-N	607.620	3.992	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409299454	QIWMJCOEDVWNBR-LBPRGKRZSA-N	503.309	3.925	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531270098	VWAMGHSXVMLHHS-MUFRIFMGSA-N	616.469	3.928	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	2074458	MSVYIXOKLLQIAQ-XHCCPWGMSA-N	523.582	3.969	30	40	KHEB	
C=C1CC[C@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	12867955	YTHKMAIVPFVDNU-AQRWSDOLSA-N	532.586	3.599	30	40	KHEB	biogenic
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	100262799	DJFKYMBXHFTOPW-QPJBPQEWSA-N	564.660	3.779	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=c1\s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccccc2C)c1=O	101033500	FSSVEUWYIMVDNQ-GVDNQOKYSA-N	541.629	3.683	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(C(=O)OC)cc2)cc1Cl	102929441	VSMHQAWBVQVGQE-HOGKFDNTSA-N	500.979	3.899	30	40	KHEB	
C=CCOc1c(I)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408949661	LRZUKQRQBISICU-IFFKDRNLSA-N	776.366	3.981	30	40	KHEB	
Cc1cc(I)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O	408977865	YPDDOHLAOHQBBJ-OEAKJJBVSA-N	521.407	3.917	30	40	KHEB	
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC1=CC(=O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)C1	604405714	UUDYEZSSGZTVAE-SCVXQASVSA-N	538.000	3.592	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	102962516	MMWHCMLLQZKBOL-IOYDYCAWSA-N	584.651	3.965	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109400180	PEFXHPNKLLMJAV-IBGZPJMESA-N	536.441	3.974	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](O/C=C2\C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263598189	HPSADZWJURTZBP-XPSALFOQSA-N	662.773	3.943	30	40	KHEB	
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408940841	CLTKNZZHPPRKNS-QTBQZPQPSA-N	584.670	3.785	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(I)c4OCC#N)c(=O)n32)cc1OCC	408942732	LBHLIQKMVQSOET-GSFLASDGSA-N	771.371	3.927	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1C	409346682	PHAGYVNPYVHDJF-UHFFFAOYSA-N	584.370	3.923	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1	409348628	RKTGASIEFHSBLH-UHFFFAOYSA-N	516.421	3.896	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409399098	HVQNFAPTIMXZQZ-SXGWCWSVSA-N	505.321	3.885	30	40	KHEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC1=N[C@H]2[C@H](C(=O)N(C)C(=O)N2C)N1C	1101571	ARJBPJRGMOTCAN-KAYWLYCHSA-N	590.677	3.994	30	40	KHEB	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118922317	UHPBLLBHBKEUSD-HTOTWZJTSA-N	545.721	3.947	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408813874	DWEQYANAARFQSF-MBXGISOLSA-N	506.587	3.776	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1Br	409050002	ZINNDEBHLGDRFG-MDWZMJQESA-N	503.168	3.823	30	40	KHEB	
Cc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409403672	IWEMKUZVBLAULY-BSWISCRUSA-N	508.372	3.916	30	40	KHEB	
CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531136169	XSYSJYPBVUKILZ-FDVSRXAVSA-N	616.469	3.883	30	40	KHEB	
COc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	4017852	FMBIMXHNKRGPQT-VULFUBBASA-N	671.281	3.984	30	40	KHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1ccc(Br)cc1	15911271	SDPVXOGETVABNS-UOODYVSWSA-N	517.449	3.742	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	20190472	NKWLCUSQAKKJBF-ONTRVFCTSA-N	502.589	3.813	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)=O	97939658	GETZHHMQCZEPCL-BQNIGPCOSA-N	545.654	3.920	30	40	KHEB	
CCOC(=O)c1c(CN2CCN(CC#N)CC2)n(-c2ccccc2)c2cc(Br)c(O)c(CN3CCOCC3)c12	98006354	YYOMHEYRWAXSCP-UHFFFAOYSA-N	596.526	3.749	30	40	KHEB	
C=C1C(=O)[C@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]3OC(C)(C)O4	100359566	OIXLIHYKMPAROR-BJIKFEHCSA-N	532.630	3.663	30	40	KHEB	
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254079219	SFIMJDKEAAKAPV-FKVVXKQXSA-N	753.842	3.990	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408727779	XFVRGZQSWGTDDZ-ZDGAQAAHSA-N	676.529	3.994	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409098814	QMQKPKHWADUVKC-QPJBPQEWSA-N	610.132	3.795	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	409290565	MHMDTHREIIPXGE-UHFFFAOYSA-N	513.392	3.962	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	409325104	WSZMVPVHNTXAOR-UHFFFAOYSA-N	557.445	3.630	30	40	KHEB	
CCCCCN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O	1845407	BBHGXTPTFMBIBF-UHFFFAOYSA-N	557.628	3.845	30	40	KHEB	
N#CCSc1ccccc1NC(=O)Cn1c(=O)c2c(ncn2C2CCCC2)n(Cc2ccccc2)c1=O	12546380	QEZACYFOKGSYOO-UHFFFAOYSA-N	514.611	3.777	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	408595647	KVMCPLBMDSIGSZ-JLHYYAGUSA-N	526.018	3.965	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408596124	OROPJBYEFLPWSO-SFHVURJKSA-N	537.642	3.800	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(C(=O)OC)c2C)o1	408941205	CMYVLOQXQJOKPH-QNQDTQLZSA-N	606.632	3.562	30	40	KHEB	
COc1cc(CC(=O)OCC2=C[C@@H]3[C@H]4C(C)(C)[C@@]4(OC(C)=O)[C@H](OC(=O)Cc4ccccc4)[C@H](C)[C@@]3(O)[C@H]3C=C(C)C(=O)[C@]3(O)C2)ccc1O	1529035907	OGRGWTXWAZBJKF-ZFQNLNFZSA-N	688.770	3.802	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(N)=O	1531242725	UOZIAFKAYIVRGC-KIBLKLHPSA-N	507.772	3.520	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	9994126	VRVHCXDEOIYXKQ-SANMLTNESA-N	506.599	3.869	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@H](C)O[C@@H](C)C4)o3)SC2=S)cc1OC	15227214	YNMARXAKXJLTRP-BGPUDBRWSA-N	514.629	3.621	30	40	KHEB	
C=CCN1C(=O)/C(=c2/s/c(=C3\C=Cc4ccccc4N3CC)c(=O)n2-c2ccccc2)SC1=S	100501659	QEKIZAOBAYCHQK-MCDNAADFSA-N	503.674	3.715	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317649	LYLUIVFIMQJUPJ-KTUPQKOVSA-N	545.683	3.782	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1	408727834	SIUMABZNQLFWHR-OGLMXYFKSA-N	524.025	3.995	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(OC)c1	408947328	JACDLCITKLZKII-UPKSDUNHSA-N	629.670	3.666	30	40	KHEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(I)c(OCC(N)=O)c(OC)c2)C2=C1CCCC2=O	409220386	YKNSJLICXOHXMG-UHFFFAOYSA-N	550.393	3.597	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(NC(C)=O)cc4)c(=O)n32)cc1OCC	101310669	SRBUGFVPXWAUOZ-QPJBPQEWSA-N	561.660	3.720	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311187	APOBXOMRQAZCLG-MAKRWFMKSA-N	569.499	3.927	30	40	KHEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)COc2ccc(C)cc2)c2ccccc2S1(=O)=O	101573810	PFABQGRHJCIRFW-UHFFFAOYSA-N	535.574	3.736	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@]12C	118918272	AKEJUQGOAIWLDQ-WDDPDXAFSA-N	527.614	3.633	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OCC#N)c(=O)n32)c1	408780406	CGCCIIMXMLUFJN-HPFVHPJRSA-N	566.639	3.793	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	408830976	ZDPKPEDETHBPGP-QCHPHUCNSA-N	629.476	3.622	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409278942	GIUIZGWWEKPFCV-UHFFFAOYSA-N	552.223	3.800	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	8438645	AODLDDLKZSWKFC-OGRZUZBBSA-N	534.634	3.770	30	40	KHEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557557	UFWOLUGMQPOSNH-NYNMPNIZSA-N	502.567	3.678	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1F	98046422	UBJCMBMPAZZOIK-HXUWFJFHSA-N	537.382	3.841	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1C	102857928	BFYJERRSTXGWDU-ZHHPLPSFSA-N	529.431	3.910	30	40	KHEB	
COC(=O)[C@H]1[C@@H](OC(C)=O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	263598784	IGDMPTXQUGESNO-HINOVZOXSA-N	811.878	3.675	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408819692	RGHLBPXGOPWNIP-HDFSHUSISA-N	568.651	3.981	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@@H](C)C(=O)O	409283887	QNYHNXYDOJPOPD-JTQLQIEISA-N	539.180	3.973	30	40	KHEB	
C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)NC(=O)[C@@]5(O[C@H]45)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@@]21C	514287843	VRBMSPMIYHBFDQ-GPVPATLXSA-N	503.639	3.828	30	40	KHEB	biogenic,in-vitro
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9460758	QHULCELAQVLBNM-CJJGVWJISA-N	508.615	3.874	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC	20265311	NTHPIQJBXLSGCA-VWLOTQADSA-N	508.615	3.912	30	40	KHEB	
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	100901379	ZJRJNWQPEBSRPU-QCYWLGGYSA-N	500.520	3.638	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1O	102560066	JKEPKARZWJKMED-JEWAVWJGSA-N	503.617	3.700	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	102563125	BNMYMUVFCMGOAB-HOGKFDNTSA-N	561.429	3.698	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C)C(C)C	256072529	JFSQSDAOQLNSQI-ROFWYLAISA-N	736.996	3.562	30	40	KHEB	
COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409307278	SEFNNZDMTCDVGO-UHFFFAOYSA-N	541.442	3.745	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409407670	VFUIZQUNLPAYMW-MRXNPFEDSA-N	502.483	3.803	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(O)c(Cl)c1)C2=O	524729387	RDZLPMOYXKLEJQ-INFYLKHNSA-N	614.438	3.548	30	40	KHEB	biogenic
COc1cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c(C(=O)O)cc1OC	604405058	PFKFSHOFGOAAKM-NDHGSNPTSA-N	517.918	3.991	30	40	KHEB	biogenic
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956156	YXWXMQIGLIXEIL-QZAJBKBESA-N	570.620	3.629	30	40	KHEB	
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	9345013	FRBAXRPYISQFQY-XKJZDQOPSA-N	525.630	3.687	30	40	KHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1	15911494	UPHBUCVDIAKDET-QSUSDHOKSA-N	514.560	3.751	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4OC)CC3)nc3ccc(C)cn3c2=O)SC1=S	100860914	DUEBAYLCBKXKLA-JWGURIENSA-N	533.679	3.725	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102712550	IZRFCHSZJQMKHF-GHNGSUTGSA-N	509.496	3.781	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102880486	VIHHGGHMLZVAMI-CJJGVWJISA-N	554.640	3.562	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC=C)c(OC)c4)c(=O)n32)cc1	408848274	SUBGSTKCZYZCGL-WHNPURCTSA-N	546.645	3.937	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408934746	CWBXLOHWLQKGFL-KXERKJKRSA-N	642.528	3.879	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408958661	WHESFUXZSRTVIZ-PNZYDNNZSA-N	581.488	3.970	30	40	KHEB	
C=CCOc1c(Cl)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Cl	409095570	HWZCZSOHMYOJOU-UHFFFAOYSA-N	557.481	3.683	30	40	KHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1O	524730566	NLPVBTBOPJWLBX-BAKZXQNTSA-N	513.930	3.552	30	40	KHEB	biogenic
C[n+]1c(COc2ccc(/C=N\N3CCN(/N=C/c4ccc(OCc5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21	8655411	YOWDCUKIAAVYBQ-YEITWXIVSA-N	614.754	3.985	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2cccc(C#N)c2)c2ccccc21	95476083	YKYFPBWVVNYITL-MHZLTWQESA-N	501.510	3.543	30	40	KHEB	
O[C@H]1O[C@@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	253617534	TYDXCIWPCNLGFD-PQFOHKHZSA-N	640.283	3.593	30	40	KHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408950209	MDGRVGINYVUXCG-UALNODDKSA-N	591.448	3.526	30	40	KHEB	
COc1cc(/C=N/n2cnnc2)cc(I)c1OCCOCCOc1ccc(C)c(C)c1	408971368	JDSKQTQKBAVLIN-LGJNPRDNSA-N	536.370	3.865	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)C1=O	409052634	LGVANGAPPOZODN-YBEGLDIGSA-N	504.904	3.824	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(c3ccc(F)cc3)CC2)cc1	8671240	FTGYNSZAHPFKRK-GDWJVWIDSA-N	548.596	3.859	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1	8858585	VUSZBGIIXNDLAC-JOCHJYFZSA-N	515.404	3.758	30	40	KHEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(C)cc3C)c2=O)cc1	150466550	RETIIBSSSMKQDC-WIIBJNGYSA-N	656.786	3.619	30	40	KHEB	
CCOC(=O)c1ccc(COc2cccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2)cc1	408939048	AXOUFQKIINWCQR-BXFIVHEPSA-N	646.697	3.963	30	40	KHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)cc1	408954096	PFISIDQZYDGXCG-GLQZKRMTSA-N	633.702	3.791	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409096436	LCKIOGCHOKRKMB-NNAGEYCMSA-N	589.714	3.532	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCC(=O)NC34CC5CC(CC(C5)C3)C4)C[C@H]1C)C2=O	604404432	GWFPTIKWFYXFOS-JTKSEKQHSA-N	529.033	3.839	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)O)c([N+](=O)[O-])c1	1531231681	PKFSMIZEBVOEBM-BHGWPJFGSA-N	533.335	3.764	30	40	KHEB	
CN(C)c1ccc(-c2cc[n+](C3=C(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C(=O)c4ccccc4C3=O)cc2)cc1	1869570	KHPMCTDIWDRFQN-UHFFFAOYSA-O	555.592	3.842	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCN(C(=O)c4cc([N+](=O)[O-])c(N(C)C)cc4OC)CC3)ccc2[N+](=O)[O-])ccc1O	8398944	ONVLZVDNYBTMEE-STBIYBPSSA-N	593.597	3.700	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)cc1	101287124	IZTVCFFCJZZNGF-IUKMQXEJSA-N	503.555	3.977	30	40	KHEB	
CC[C@@]1(C)O[C@H]2C[C@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)O[C@H](C)[C@H]2O1	257198500	AREVVFYJJNACSQ-LZPGSCEASA-N	588.738	3.968	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408816361	LFOWLNFSJJSXKF-PNZYDNNZSA-N	627.513	3.599	30	40	KHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1	409128578	PTEUAMWEPWIZJO-HZHRSRAPSA-N	553.593	3.806	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)cc1OC	409159248	VLUUOZKDACEOQS-XDHOZWIPSA-N	578.384	3.995	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC	409210040	DFKRVFBNKRUTHK-CFDPHTCUSA-N	532.400	3.941	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409280863	MJNVWIAQHRKRNH-CYBMUJFWSA-N	547.362	3.851	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	8860126	GNBZDIFKZBDPJY-DEOSSOPVSA-N	518.522	3.657	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)CN(C)C	97981005	YKPQKQXSKMJVKZ-SBGXGKRISA-N	559.758	3.793	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311157	GWERAAHUPGADSI-PSIGYRGJSA-N	519.483	3.894	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)O	408535409	YPDODBWGVOKQAB-SXGWCWSVSA-N	524.336	3.963	30	40	KHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	408588170	IEKXQHKFDKMQST-DVKISJPDSA-N	508.534	3.658	30	40	KHEB	
CCN(CC)c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)c(OC)c1	408720875	GTNXJMLMUOJMLR-CFRMEGHHSA-N	511.384	3.664	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1	408824785	HRPOYMLXOPRXBW-WLJFKGHSSA-N	597.447	3.680	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408825426	JVHUDZWCCGWJLS-YMSBRDKKSA-N	628.488	3.732	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408941317	CTYKYGMQLCTOSY-IFFKDRNLSA-N	635.899	3.635	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OCC)c1	408957367	STRALQMKCONSIY-PZINVXRLSA-N	696.539	3.998	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409530	WCHJAEMHAKPENU-WWLNLUSPSA-N	553.369	3.824	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(N)=O)c(OC)c1	1531245278	WPKPGDVSRIGCRJ-KBKYJPHKSA-N	613.250	3.861	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC	2930734	PFKYFDVHFMXWGC-MHWRWJLKSA-N	518.307	3.839	30	40	KHEB	
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	5723159	QMQSVDQCFXTXAH-OCBJUFRSSA-N	546.641	3.998	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccc(F)cc1	9360365	VKCPKDYEOBBYKC-HSZRJFAPSA-N	516.591	3.615	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(Br)c2)cc1	11914362	VHZFLRYAUNXHDM-XLIONFOSSA-N	520.401	3.613	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1	101315992	ZEGHBFNMVHEKTO-DZNXQGIDSA-N	529.865	3.955	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751436	ZKDYRAREXSMQMC-SCDVKCJHSA-N	549.119	3.745	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1	408804766	BGBCMKOJXCZTJJ-UXAZKMGBSA-N	569.614	3.986	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409035596	JLRUNIKQTTWWFS-ASSGYOTOSA-N	516.619	3.598	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC	409035660	PUFOAQIBITVYKV-XOYGFPHKSA-N	567.461	3.581	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409304966	MJNBNDPQXXLULU-UHFFFAOYSA-N	527.493	3.863	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(=O)N1CCOCC1	409316991	NILOFVUGXZXKEW-UHFFFAOYSA-N	547.837	3.885	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1OCC	17145842	HSQGWCFPOVOCPR-QFVBLGFASA-N	510.637	3.823	30	40	KHEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	59139594	HVNWJSXWCUESFT-UHFFFAOYSA-N	500.374	3.507	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C(=O)OCC)ccc21	100874110	MNKCSFZONNBSBS-WCTVFOPTSA-N	551.650	3.625	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311122	ZHQFPVZHHZHJTI-OQTOFKCSSA-N	542.001	3.875	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	102715297	AABMFUVAHJMZJL-HOGKFDNTSA-N	510.499	3.652	30	40	KHEB	
Cc1c(NC(=O)COC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)c(=O)n(-c2ccccc2)n1C	103055913	LCIDLQUJNCHKIW-UHFFFAOYSA-N	594.653	3.606	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408830251	NTEGCCLCALZFDL-GJFKPFFXSA-N	658.514	3.822	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(OCC)c1	408947606	JJVYHIFCLMZDCQ-BWABIVLKSA-N	591.061	3.658	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)cc1	408955303	QIFASMHQKNMWKN-MTEVWXFRSA-N	606.632	3.644	30	40	KHEB	
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(I)c(O)c(OCC)c2)S1	409078717	JEGARARKIUJISV-UVTDQMKNSA-N	531.368	3.743	30	40	KHEB	
C=CCn1c(CNS(=O)(=O)c2ccc(Br)cc2)nnc1SCCOc1ccccc1	3125400	GALYYDBKMSTDGH-UHFFFAOYSA-N	509.451	3.876	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1OC	32503929	WYVJOLOHBRDASL-IBFQDPOMSA-N	515.440	3.855	30	40	KHEB	
COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@H](C)C3)C1=O	85982871	CKVKZAJXACTIEL-WDEREUQCSA-N	560.511	3.605	30	40	KHEB	
CN1/C(=C\C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C(C)(C)c2ccccc21	97979632	BEQMEOSJTQIPPO-KQWNVCNZSA-N	540.667	3.730	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc(Br)c1O	102595658	WWKDOCGGJYPFCF-MOBKVPTQSA-N	553.365	3.951	30	40	KHEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C/c2ccccc2OC(F)F)c(=O)n1-c1cccc(C(F)(F)F)c1	102963158	ZDYJNYLAUYYOCF-BWSDHSEPSA-N	535.494	3.645	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cccs1	408912693	LOHYYBNKBVZHRJ-BDPRQDHOSA-N	527.627	3.899	30	40	KHEB	
Cc1cccc(OCCOCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)c1	408969467	NWQDSGWUUOYJSU-OVVQPSECSA-N	523.594	3.746	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	6168058	AZXLPILQWSAYSK-JAYSWQADSA-N	527.602	3.668	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	59485684	MAMQACNXCBNHTD-FSGXUEDOSA-N	502.652	3.867	30	40	KHEB	
N#C/C(C(=O)N1CCCC1)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1-c1cccc(C(F)(F)F)c1	97981844	ZDYJNYLAUYYOCF-IIHALPSOSA-N	535.494	3.645	30	40	KHEB	
Cc1ccc(C)c(NC2=C/C(=N/S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c3ccccc3C2=O)c1	102612482	SGGXKCKGRIAXTI-IADYIPOJSA-N	500.580	3.864	30	40	KHEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	217345325	WCZQHCTZWXAWQV-NXCXDXKXSA-N	747.886	3.547	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409131672	WJWGBDLXKPXTIH-LICLKQGHSA-N	551.312	3.535	30	40	KHEB	
Cc1ccccc1OCCOCCOc1ccc([N+](=O)[O-])cc1/C=N/Nc1cc(N(C)C)nc(N(C)C)n1	408970110	AUMKYMHGOMMEDB-OVVQPSECSA-N	523.594	3.746	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Br	409045668	HBOWTJHLORLJHH-RIYZIHGNSA-N	549.131	3.798	30	40	KHEB	
COC(=O)c1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1	524729978	PUWLWCJKBPNAIK-MZTWVUCYSA-N	525.941	3.624	30	40	KHEB	biogenic
C=C(C)O[C@@H]1[C@@H](OC(=C)C)[C@H](SCC(=O)c2ccc(OC)cc2)O[C@H](COC(C)=O)[C@H]1OC(C)=O	12889267	KWPXFPAQCORQMB-RXFVIIJJSA-N	508.589	3.668	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(Br)cc1	19996535	QWOGZMXQJOUMCU-OAQYLSRUSA-N	503.368	3.889	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	20190921	ARYKETISLVXUSG-PRPYNDMISA-N	511.596	3.702	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC	524729450	UNLIKDUXSSCWIM-AWNXRPDDSA-N	527.957	3.855	30	40	KHEB	biogenic
COC(=O)COc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531188336	JENBREGGATWEHJ-GATIEOLUSA-N	547.362	3.807	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105744	WZIQIADHFBBLAQ-XMMPIXPASA-N	521.570	3.784	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	1450031	ASNLRDRCEPHQMY-FXBPSFAMSA-N	503.653	3.717	30	40	KHEB	
C=CCCN(c1ccc(C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)cc1	8619211	SBTJSHGKDPXTAL-XMMPIXPASA-N	530.643	3.771	30	40	KHEB	
CNC(=O)c1c(C)nc(SCC(=O)OCc2cc(=O)n3c(n2)sc2ccccc23)c(C#N)c1-c1ccco1	97982573	QFYXZTXNPQJFLP-UHFFFAOYSA-N	545.602	3.939	30	40	KHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101315213	ZLBPBCOJRXMLMY-CZNAVJSXSA-N	506.599	3.794	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OC	408814280	OUAWLVYVJCHKBK-MHWRWJLKSA-N	530.318	3.595	30	40	KHEB	
CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC(=O)N1CCOCC1	409011426	HSKSQIGZUMMTPK-NKXCCORXSA-N	525.627	3.955	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	409160194	DQYDQHPHGIIYJD-NSKPOQKESA-N	584.588	3.939	30	40	KHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1	409337136	XNTDVLFGXASCEF-ZDGAQAAHSA-N	514.559	3.791	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc(OCC(=O)O)cc1	604404963	KKMJRMWIPWEKRF-KYHOFVALSA-N	598.004	3.832	30	40	KHEB	biogenic
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20065684	OTYVBKKGKIFPAB-JOCHJYFZSA-N	515.404	3.758	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219838	KRLNKIIQSJSIOD-XMMPIXPASA-N	506.555	3.751	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	102527854	XFWQAQWGUITCRY-QOJBNDRUSA-N	518.408	3.554	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1OCC	408949077	RXMAYQRPHGTEOY-HNVNJYSWSA-N	578.687	3.951	30	40	KHEB	
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1	409136300	SHKHWWOZPRLFRP-HZHRSRAPSA-N	553.593	3.806	30	40	KHEB	
Cc1ccccc1NC(=O)COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409362860	SUPIZDWXCANRIZ-UHFFFAOYSA-N	554.344	3.915	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409401070	BYOBNCHMQDNROI-UHFFFAOYSA-N	577.435	3.954	30	40	KHEB	
CCCC[C@]1(C(=O)OCC)C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1787086	SLVCBTGOQZPHTO-RTBURBONSA-N	506.211	3.514	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	38140420	PKFOIBZTPZXERR-UHFFFAOYSA-N	527.606	3.566	30	40	KHEB	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1	70699598	LPBLSQCGWKWXOP-VOUNWXDJSA-N	567.723	3.895	30	40	KHEB	biogenic
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	79221578	AGIOKVHYHRLAPU-QVJUVWLASA-N	668.740	3.656	30	40	KHEB	biogenic
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C	102859442	OEJDXPKDULBPBP-QKJBWNOYSA-N	537.657	3.860	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1cccc(I)c1	408536350	RAHRABMLVOCDRV-AWEZNQCLSA-N	512.101	3.655	30	40	KHEB	
N#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750065	KDQOYCCNZVYFBJ-GXHLCREISA-N	549.066	3.547	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408947533	QHPIXVRTBMBONJ-RVEICJNFSA-N	627.513	3.599	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(OC)c1	408958947	XNCSJNPXBCLNPS-VLHNTZRTSA-N	622.650	3.934	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408997138	RPHACDQMMUTWOC-GVMLUORFSA-N	564.660	3.648	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409382980	PTURTQRAIUHDSE-AQTBWJFISA-N	554.406	3.751	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	8399762	ANGPWHCCONFWNP-CRCYZHLCSA-N	555.612	3.947	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	245229283	SMEGQQIPGZRGHD-XSQWVFLWSA-N	551.637	3.702	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	408941812	DCAVQOMAKXYROY-WTVUJOPASA-N	593.593	3.684	30	40	KHEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@@H]1c1ccc(N(C)C)cc1	6303726	OSADPTRBWCANDT-BLPIEKRXSA-N	526.684	3.873	30	40	KHEB	
CCOc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309050	JWBATXUMTCFJAV-HSZRJFAPSA-N	500.979	3.745	30	40	KHEB	
O=C(CCCCCNC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)ON1C(=O)CCC1=O	77292652	HLIXCCAGPHVPIS-UHFFFAOYSA-N	586.553	3.563	30	40	KHEB	in-vitro
COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)c(C)c1C	214697838	IWEQFKMYHIRURS-JOCHJYFZSA-N	576.716	3.630	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OCC)c2)C(=O)NC1=S	408903538	ZIQGWHVEEMZCBF-VCHYOVAHSA-N	573.412	3.953	30	40	KHEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC(=O)O	408932610	YDQCUQYECCANIV-YDZHTSKRSA-N	510.328	3.741	30	40	KHEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)o1	409132120	OVQDBPYZRWXKBG-ODLFYWEKSA-N	507.977	3.527	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cc(OC)c(OC)c(OC)c1	409147009	UVVFMABIPWYZGM-UHFFFAOYSA-N	503.511	3.841	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409340618	ACANCDZXNGLHBS-UHFFFAOYSA-N	507.616	3.999	30	40	KHEB	
C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	1531382779	LJPYGBYWNVQFMC-UZWMFBFFSA-N	538.604	3.920	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cccc(OC)c1OC	8898199	MWTFAJRPFKUCGQ-UVDRRRQGSA-N	506.603	3.814	30	40	KHEB	
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	20452033	BZTMWEHUYBVQRY-UHFFFAOYSA-N	510.528	3.512	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	20609371	WDNBHSVPAFOFDJ-OWOPXTPDSA-N	522.392	3.642	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97956939	YPHWDYFGSWWHFM-SANMLTNESA-N	542.604	3.931	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C3[C@H]4C5C6[C@@H]4C([C@@H]6[C@@H]53)[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	100970550	QYMXRSPBZWPUFR-FDXPNBDGSA-N	500.638	3.644	30	40	KHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	101307323	ZFFNZZWILUWCTP-VLWKVARASA-N	501.413	3.682	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	101313137	FMULDZTWOMWFFR-LEZRNDCRSA-N	509.447	3.746	30	40	KHEB	
Cc1c(C(=O)/N=C2\c3ccccc3CN2c2ccc(S(=O)(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-]	102925024	YWOYVKIGICZRGD-IMVLJIQESA-N	520.567	3.531	30	40	KHEB	
CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(C)=O	169677000	GQNZGCARKRHPOH-RQIKCTSVSA-N	898.053	3.909	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(Br)c1	408956401	RIYMVDUDAGIHQK-SIFCRSQOSA-N	611.877	3.632	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409035711	QMNZLYLUXXSNJA-MKWGYRPRSA-N	577.659	3.505	30	40	KHEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc(I)c1OCC(=O)O	409168509	LUFGIOHZDRNFMT-RIKHPTDWSA-N	651.479	3.860	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409277648	BPSGWPYHYYWXFW-UHFFFAOYSA-N	566.250	3.974	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2cc(=O)n(C)c(=O)n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139305	MPRNQDPUJJVYBA-VPWRUGTASA-N	684.167	3.702	30	40	KHEB	biogenic
COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCCC3)cc1	5956098	AFIDDLTZVBGWEE-DJLMICKFSA-N	626.684	3.899	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956161	YXWXMQIGLIXEIL-GWDFDJHTSA-N	570.620	3.629	30	40	KHEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	11907320	KYLICSSPSNZDMG-PSNVWQMXSA-N	509.005	3.907	30	40	KHEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@@H](C)O1	100153640	WVDVSNNAWBZKJE-QKPQDPNESA-N	575.629	3.632	30	40	KHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408538164	YXMCZBJJZOFRJH-CQSZACIVSA-N	501.202	3.912	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408819693	RGHLBPXGOPWNIP-LAUBZIAYSA-N	568.651	3.981	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C(=O)NC1=S	408903612	UNQHITNAPUTNFN-MHWRWJLKSA-N	549.346	3.591	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OC)c(Br)c1	408958836	WXHWXQGTVKDVDZ-SIFCRSQOSA-N	656.328	3.741	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	409033053	KUGWLWDJYOOQEY-CSJROMOCSA-N	546.645	3.606	30	40	KHEB	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)c(OC)c1	8442985	UEDRDMZMLFKUMK-JOCHJYFZSA-N	523.542	3.965	30	40	KHEB	
CC(C)(CNC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](O)C(=O)O	12877870	DJELLPCXWOFHAT-RIOJTVJSSA-N	517.663	3.798	30	40	KHEB	biogenic
COc1cc(/C=C2\CN(C(C)C)C/C(=C\c3cc(OC)c4c(c3OC)OCO4)C2=O)c(OC)c2c1OCO2	35324200	LYRNUGRKWMDWPD-NDILIQOGSA-N	525.554	3.939	30	40	KHEB	
COc1cc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c2=O)cc(OC)c1OC	101025269	ZPZCMWQWUFNNDG-CKTTTZGXSA-N	541.629	3.683	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102927657	MAWXKGIGVNFYGJ-IIHDFJPDSA-N	533.581	3.744	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@@H]1S/C(=N/c2ccc(F)cc2)N(C[C@@H]2CCCO2)C1=O	102961800	IWPVLAZHOQOLBH-OJXBDIKWSA-N	502.524	3.882	30	40	KHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccc(Br)cc23)C1=O	409142776	BFQPKXYOKFYTQR-SCPBCGJWSA-N	504.406	3.921	30	40	KHEB	
O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc2c(c1)OCO2	409407518	GNIQLKAGGFDEGP-BKOMJCAWSA-N	509.312	3.538	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	2176321	DKGGGZASZXJBTA-PBMMVTTKSA-N	534.634	3.770	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219376	LQXRXMWTSVGYMA-DEOSSOPVSA-N	506.555	3.751	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O	70698122	WRSJEUPOJZKNQH-VIPCLSNBSA-N	593.717	3.954	30	40	KHEB	biogenic
CN(CCOc1ccc(Br)cc1)CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	97981595	FUGFPFZJPPCPQQ-UHFFFAOYSA-N	537.480	3.649	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2	100255748	PTUCLTVMMZLCDE-XMMPIXPASA-N	575.526	3.711	30	40	KHEB	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1	100786471	QSTSIVMRVIBSNC-ZVHZXABRSA-N	533.452	3.893	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102925157	NYOJQFIWRNRQDX-NPJIAGGLSA-N	566.607	3.611	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102925710	MJLGYFPJCWQNOV-SBXHHDGASA-N	515.006	3.891	30	40	KHEB	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257199174	VTRDANCBYRZCRZ-YVVRNEQZSA-N	801.998	3.506	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc5c(cc4Br)OCO5)c(=O)n32)cc1	408844923	FRSUGZOCXZFRRO-IZBTWGKQSA-N	583.460	3.854	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(I)c2)C1=O	409125489	FSSDRUHCBCGBRN-GZTJUZNOSA-N	505.268	3.857	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1	409285411	NOSFSOUYNSOJMS-UHFFFAOYSA-N	522.197	3.791	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1)N1CCOCC1	409295145	CWXPREJEHVUFAZ-UHFFFAOYSA-N	508.534	3.930	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409409419	VEENWHOOVOPHRT-KLDKWKSESA-N	506.471	3.622	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	2175850	JISSXJZSOHZXIV-KMBIYUNPSA-N	597.089	3.880	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2OC(c3ccccc3)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	8432922	AYEPZHONXQNGPO-DNQXCXABSA-N	518.609	3.897	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1	19900237	UVEANWYDOUDFKZ-PIJNJCDPSA-N	532.732	3.557	30	40	KHEB	
NC(=O)COc1c(Br)cc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	409260313	OKYXOBIEFHCTJZ-UHFFFAOYSA-N	524.209	3.777	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC	409330622	BWZBOZILCOOMPA-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@@H](C)C(=O)O	1531317756	RHXMUBWLQATHNF-XHCMJAMOSA-N	501.381	3.912	30	40	KHEB	
CCN1CCC[C@H]1CNC(=O)c1cc(CCCOS(=O)(=O)c2cccc(C)c2)cc(OC)c1OC	1570009235	OFJHSIJDXZCXRY-NRFANRHFSA-N	504.649	3.564	30	40	KHEB	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)COc3ccccc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222291	HQUWPWJMYPKUIE-JEPPUSMKSA-N	527.687	3.611	30	40	KHEB	biogenic,in-vitro
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1	6146942	IICKHUCEWOXTTE-RTWAWAEBSA-N	550.387	3.557	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1OC	13806113	WTDZABWPNZHEPC-YIYCWRHBSA-N	511.603	3.675	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	16741952	VHVISSLZTNFLEI-JOCHJYFZSA-N	519.381	3.675	30	40	KHEB	
CCOc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OCC)c(OC)c3)c(=O)n2-c2ccccc2)cc1	100991366	VSICTGYTVUQWEA-BZUWHPBOSA-N	541.629	3.847	30	40	KHEB	
C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc1OC	101393706	PSRYBLKLWXFUPC-UIBINATQSA-N	540.623	3.503	30	40	KHEB	
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NN(C)C)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1	102415262	NFFMZFAGIBGQJD-UHFFFAOYSA-N	544.743	3.822	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	108639783	YFTGTGQYYTYHCV-HSZRJFAPSA-N	508.552	3.530	30	40	KHEB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@@]12C	255283580	YCXUCEXEMJPDRZ-QWPKPZHNSA-N	572.695	3.881	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1)C(C)C	261499895	ALLWPCYJUTZQBK-QDCRYNSJSA-N	587.710	3.778	30	40	KHEB	biogenic
C#CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	408833130	RNKDIBSDXLCMLG-DBXPASCUSA-N	525.630	3.785	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	408939368	RXLGEEXVORKEDZ-MHWRWJLKSA-N	562.316	3.619	30	40	KHEB	
CCCCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408940839	CLTKNZZHPPRKNS-JOCSINHGSA-N	584.670	3.785	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408941064	JOVCZWCTKYGWMN-NTZQMJGNSA-N	627.513	3.599	30	40	KHEB	
CCCOc1c(I)cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1OCC	409062936	DCGIOJLNOQNHEH-WYMPLXKRSA-N	529.354	3.690	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)c(I)c1	409408297	XLERNECBAFYJAU-SNHGZMDHSA-N	543.317	3.919	30	40	KHEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9353479	QAEYUALPGVZKLO-VDLDRNGKSA-N	520.626	3.943	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(CCC)c2ccccc23)cc1	9557111	RLGIGHSAXNGRQV-LGGPFLRQSA-N	502.567	3.920	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102862104	HTJYECOWUBYCDO-UUALVTFQSA-N	538.641	3.888	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@@H]1c1ccc(C)cc1	408827596	LKQIWLWWHCIYGP-LYRGBEMXSA-N	582.476	3.780	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)NC1=S	408903556	ZRKNJPLBFAFBHA-LICLKQGHSA-N	545.411	3.938	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1	408959380	ZLWYUHIONGYGNB-TXZCRDSSSA-N	574.634	3.786	30	40	KHEB	
COC(=O)COc1ccc(Br)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409286685	WYRZUMXKHQAMNR-UHFFFAOYSA-N	509.154	3.664	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409295047	NNRLBSNGMQMPKN-LLVKDONJSA-N	600.207	3.903	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1	409299246	RSDYQMOEVVFBDK-UHFFFAOYSA-N	655.287	3.591	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccccc2C#N)c(OCC)c1	409371629	FMMGXWUBSNCXTB-WYMPLXKRSA-N	508.385	3.958	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386890	HEVOLWJNQWOTQT-ZIIZBSPPSA-N	553.665	3.900	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	2185294	AMMBWLZYUNFFIX-VLOXRPPESA-N	586.439	3.611	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/n3c(O)nc4c([nH]c5cc(OC)c(OC)cc54)c3=O)o2)cc1	16956636	KPJMVKFKOTUQCQ-UVHMKAGCSA-N	502.483	3.920	30	40	KHEB	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	79221590	AGIOKVHYHRLAPU-FLWMZAPWSA-N	668.740	3.656	30	40	KHEB	biogenic
O[C@H]1[C@@H](O)[C@@H](O)[C@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H]1O	95100321	TYDXCIWPCNLGFD-VCQFTWBDSA-N	640.283	3.593	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)N/N=C/c1sc(N2CCOCC2)nc1-c1ccccc1	97980880	ATOUJDNPXSLUNY-PCLIKHOPSA-N	544.728	3.526	30	40	KHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cccc1OC	408526818	CMFFIKYTYJJNSP-JWGURIENSA-N	509.584	3.772	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccccc1Cl	408828742	NVUOOLDKHOZUCQ-ZRELAVNMSA-N	649.894	3.967	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@@H](C)CC)c(OCC)c1	408952961	OJZGHISCBHVCOF-DRSYLQFUSA-N	584.670	3.783	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	408986335	PTWSNUXYNGFGDL-MBXGISOLSA-N	506.587	3.776	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409046582	RORFOEJCUUZDJP-RNHBDSLOSA-N	586.451	3.968	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1I	409375361	JPQBNWIUXNBVDP-SFQUDFHCSA-N	516.360	3.697	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(C(C)(C)C)cc2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	2060526	WZVNNGJLVCCUSB-ULWNEYHBSA-N	541.673	3.999	30	40	KHEB	
CCCN1/C(=C\C(=O)c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O	2198653	DJBAOSNBWLZTNM-PGMHBOJBSA-N	533.581	3.972	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8817118	PXCWEJZSQXFQAW-AREMUKBSSA-N	524.614	3.792	30	40	KHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837026	GYRQDBKQKRTUBV-CCLHPLFOSA-N	518.610	3.875	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)cc(OC)c1OC	16734782	PHYBJCDXCMOAAP-OFJJYEOVSA-N	509.555	3.793	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	32639305	KOUWDSDWCZUXKZ-XWGOGYMWSA-N	515.838	3.783	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	97954714	ARSAIQCOMPMBOK-QHCPKHFHSA-N	539.430	3.706	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	101101120	MCVPULNYPMETKH-COUQNMRISA-N	539.430	3.549	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102519302	BRDNHAQYKJKELN-WZLGSTDNSA-N	501.539	3.505	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918661	UOYVQDADFDNDIO-ZSDOBUAXSA-N	593.677	3.897	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408970912	AQEMSLLEQJYAHF-ASSGYOTOSA-N	641.540	3.607	30	40	KHEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC#N	408987043	VBLLWDDSUPSCTE-CXUHLZMHSA-N	500.374	3.808	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409208830	AKOYCXVDYBDOSN-WOJGMQOQSA-N	516.323	3.530	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1cccc(F)c1	409361406	RSEIBLPWNFHVLR-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
C#CCN(C)C(=O)CCNc1nc(N2CCN(C(=O)C=C)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1	1772820547	FCCFZQSNDSLLMI-UHFFFAOYSA-N	569.012	3.662	30	40	KHEB	
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5955314	REFVWXOGQQFDSV-PKLSKMGNSA-N	600.646	3.583	30	40	KHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972858	GNGLCIMACVIRII-IHIJCHFRSA-N	514.398	3.626	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(Br)c1OCC(=O)OC	408985182	ACVMHUYANIOCJQ-UNOMPAQXSA-N	527.371	3.958	30	40	KHEB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCN(CCC#N)C(=O)N[C@H](Cc1ccccc1)C(=O)OC)c1ccccc1	5839962	QJOYQYIYCHPHIA-WDYNHAJCSA-N	599.688	3.696	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(OC)c1	34896235	CAESSPBLCMKVGF-UHFFFAOYSA-N	516.421	3.896	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	102701215	LNOQQRKJZFBSFZ-UHFFFAOYSA-N	546.993	3.704	30	40	KHEB	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	118922277	LSAUHPWMVLZJFA-ZMJMWYBLSA-N	565.457	3.788	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc(I)c1OCC(=O)O	408529595	IYULPLILSFLPSH-DHDCSXOGSA-N	510.309	3.655	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc([N+](=O)[O-])c4O)c(=O)n32)cc1	408854470	GJLNTHLLIVQARI-ZRELAVNMSA-N	600.447	3.739	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(N)=O	409310413	UOZIAFKAYIVRGC-UHFFFAOYSA-N	507.772	3.520	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	409322516	LOTUGFZASLEZLK-QGZVFWFLSA-N	587.471	3.810	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)c([N+](=O)[O-])c1	35395978	NKWLCUSQAKKJBF-XWRIVVANSA-N	502.589	3.813	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408565738	MBUCMDSUZBZZGQ-FVSDWULHSA-N	512.360	3.524	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1OC	408955960	RBRGXDUGYXKOBW-KNCRFGIJSA-N	703.328	3.583	30	40	KHEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@@]12C	1534690853	NXQNUOZBBPDPLK-YRQVOSHJSA-N	736.984	3.592	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	9994144	GOYAFHMPIYQYSO-SANMLTNESA-N	507.631	3.760	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	101338171	ZSYYRBUADXVXKV-JOCHJYFZSA-N	563.420	3.911	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1	102928488	VDYYTBQWERSZPP-IUKMQXEJSA-N	504.587	3.571	30	40	KHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222709737	UXENEEVTKIMCQY-HXUWFJFHSA-N	525.602	3.725	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	409130270	GZIDDMRGULFTRI-LICLKQGHSA-N	504.312	3.693	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2613127	XVDNLPRKKSQEHD-QCHPHUCNSA-N	555.450	3.744	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	8915570	QXRHLMSOVRPNPI-YJADQXIJSA-N	508.983	3.543	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2cccc(Br)c2)cc1	11914360	VHZFLRYAUNXHDM-YLJYHZDGSA-N	520.401	3.613	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc2ccccc12)c1ccc2c(c1)OCCO2	16750478	BNLYEWGZILSJLK-SANMLTNESA-N	500.551	3.522	30	40	KHEB	
COc1ccc(N2CCN(CC(=O)/N=C(\NCCc3c[nH]c4cc(OC)ccc34)Nc3nc(C)cc(C)n3)CC2)cc1	35947072	NJXKPNJFAFIXIZ-UHFFFAOYSA-N	570.698	3.541	30	40	KHEB	
CCC(=O)O[C@H]1[C@@H](N(C)C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H](C)O[C@@H]1O[C@@H]1[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]1CC=O	1543330207	NBWASFCRCRXRKF-OFSYYLKFSA-N	884.070	3.974	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1cc(OC)c3c(c1)OCO3)C2=O	1547139535	SKIBSYLPBROFMZ-VGFRKDMCSA-N	608.991	3.607	30	40	KHEB	
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	12602102	PZCLQCCYEKJMTO-SANMLTNESA-N	520.637	3.927	30	40	KHEB	
COC(=O)C1=C(N)OC(C)=C(C(C)=O)[C@H]1c1cc(Br)ccc1OCC(=O)NCCc1ccccc1	97959912	IWPWNNHKVVDKLI-HSZRJFAPSA-N	543.414	3.507	30	40	KHEB	
CCOc1cc(/C=C2\S/C(=N\C(C)=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	100231583	NADAKTUHCUMREM-YVLHZVERSA-N	570.399	3.630	30	40	KHEB	
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1	102641226	AFZMTOIIMKKMPY-QHCPKHFHSA-N	574.549	3.758	30	40	KHEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1-c1cccc(C(F)(F)F)c1	102963152	KIBITYKCDPGWDX-HBGFAASGSA-N	535.494	3.645	30	40	KHEB	
COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O	253500723	JYWRCSAWBUAIFO-MMGWMSELSA-N	500.588	3.833	30	40	KHEB	biogenic,in-vitro
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc(OC)c1O	408999574	WWQGUIAYGAVWDQ-XXMKCSCWSA-N	534.634	3.638	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1OCC	409020456	POSKGUJCWNHZLD-JASJWYONSA-N	529.352	3.690	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037915	URXHFNPQPCROOE-YLKQWKBVSA-N	628.707	3.536	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc1OC	409199694	QCFZFVHLTKHHEY-LFIBNONCSA-N	529.352	3.691	30	40	KHEB	
NC(=O)COc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409306447	PVMKEQQYAMSMIV-UHFFFAOYSA-N	511.416	3.737	30	40	KHEB	
COc1cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c(-c2nnn(CCCC(=O)O)n2)cc1OC	604404638	GLQWMRVEMKZPDM-ONSXPEOJSA-N	628.038	3.812	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(N)=O	1531319456	VXTZJLISXLJKGS-KIBLKLHPSA-N	552.223	3.629	30	40	KHEB	
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c(=O)n(Cc2ncc(C(F)(F)F)cc2Cl)c1=O	3116914	BCIHZRCRHHSLAS-UHFFFAOYSA-N	539.223	3.964	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccc(Cl)cc2)c1=O	9692712	BEOLJFYXCJFDRX-UHFFFAOYSA-N	503.942	3.710	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc([N+](=O)[O-])cc1	20150150	APJBBZIHQVOVCH-QFIPXVFZSA-N	512.563	3.637	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(OC)c(OC)c1	20358259	GWQFFUOVAMPMCH-RUZDIDTESA-N	506.603	3.970	30	40	KHEB	
C=CCn1c(=O)c2ccccc2n2c(SCCS(=O)(=O)c3ccc(Br)cc3)nnc12	40024281	AWBCGMXHBIXCCX-UHFFFAOYSA-N	505.419	3.559	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100162436	PBJHFGIUVIGZED-NHTMILBNSA-N	527.552	3.968	30	40	KHEB	
COC(=O)[C@H]([C@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@@H](C(=O)OC)[C@H]1OC(c2ccc(Cl)cc2)=CC1=O	100928984	NRTKKFRHCRWLTR-KIHHCIJBSA-N	531.344	3.890	30	40	KHEB	
CC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	101286794	OJDKELWGOSWAEO-MNXPGRNCSA-N	588.742	3.769	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1cccc(I)c1	408740074	CWTOCVKSCUKORT-IEEVUCOHSA-N	528.169	3.820	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)cc1	408951268	MYSZHONYXJLFFK-GLQZKRMTSA-N	599.644	3.658	30	40	KHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)cc1	408954105	PFISIDQZYDGXCG-UPQVRLDNSA-N	633.702	3.791	30	40	KHEB	
CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c(OCC(=O)N2CCOCC2)c1	409282183	GHZOZYUSFPTRKW-UHFFFAOYSA-N	517.630	3.630	30	40	KHEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)Nc1ccccc1	409399658	LLKLHYSQKPPERZ-HMAPJEAMSA-N	545.548	3.914	30	40	KHEB	
C[C@H](OC(=O)c1cccnc1S[C@@H](C)C(=O)NC1(C#N)CCCCC1)C(=O)NC1(C#N)CCCCC1	13095555	CLKZHIWZCFCXJR-OALUTQOASA-N	511.648	3.793	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C3/C(O)=Nc4ccc([N+](=O)[O-])cc43)c([N+](=O)[O-])c2)cc1	15910700	HUNLYYVYSHSVKC-UHFFFAOYSA-N	512.460	3.730	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20132427	VUAXMKPYXIQMOQ-DEOSSOPVSA-N	506.555	3.751	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(OC)cc1	33396639	CGDKNLFQSAZCBE-UHFFFAOYSA-N	516.421	3.896	30	40	KHEB	
CC/N=C1/S/C(=C\c2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1CC	97944505	DNDRHWSDIWUTRS-CPLCJUBRSA-N	586.189	3.671	30	40	KHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@H]1NC(=O)[C@H](C#N)C(=S)N1c1ccc(Br)cc1	101459304	IKSMDIBUXMRUMF-PXNSSMCTSA-N	524.400	3.914	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2	111495484	OECSVBYUGAKFJV-KDSDTBODSA-N	516.619	3.598	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408835930	ZAMYIKVUPXNWPK-XOYGFPHKSA-N	599.450	3.614	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1	408991038	YRYJPOPWRQIHGU-YMWOEAMWSA-N	551.624	3.847	30	40	KHEB	
COc1ccc(/C=N/n2c(=O)[nH]c3c([nH]c4ccc(Br)cc43)c2=O)cc1COc1ccccn1	2414762	ADNRDBDBPHHNNT-KKMKTNMSSA-N	520.343	3.798	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8817117	PXCWEJZSQXFQAW-SANMLTNESA-N	524.614	3.792	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34794056	UPWADFURZHVWEF-OAQYLSRUSA-N	509.632	3.538	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(I)c1OCC#N	103852727	BIBCXTLTUFFPQU-UKTHLTGXSA-N	551.337	3.563	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	200680546	ANZJBCHSOXCCRQ-ZECVRFPTSA-N	738.300	3.834	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)c1	408770986	DABXEUIIKIUZRG-CMISJSSVSA-N	536.613	3.785	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408927655	REPPPHNQFHGALJ-LWUPDDLQSA-N	658.514	3.821	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1F	409403272	HLPWHSSQUPXNCY-WOAINMAKSA-N	542.361	3.755	30	40	KHEB	
CC(C)(CNC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O	8789200	AFJXYTWZLFQIML-UYKDAJKOSA-N	504.668	3.661	30	40	KHEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692363	YYLYQOFMNOOCCN-PRKQRYOWSA-N	587.710	3.938	30	40	KHEB	biogenic
COc1ccccc1[C@H]1[C@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	101464316	MCDIRFIZOXXFAR-KGPYPHOUSA-N	526.622	3.973	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102930229	DVVLOAFYCHSGKH-NPJIAGGLSA-N	521.017	3.978	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	245228650	ARNZWYMUBUDRSP-YAEIRUELSA-N	547.674	3.872	30	40	KHEB	
CC(C)(O)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@@]3(C)C(=O)C[C@]12C	257372316	NISPVUDLMHQFRQ-MGEJFLBFSA-N	514.659	3.619	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	408595980	LBPWUKYTZDYEIB-SFHVURJKSA-N	537.642	3.800	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408902601	KXNCPVUTLGKPNT-LICLKQGHSA-N	548.402	4.000	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1I	408912514	HVZXWZDFGUIEQP-VGOFMYFVSA-N	616.124	3.713	30	40	KHEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCC	408948553	KRDWGXQNHJKUCP-UTEAYLJCSA-N	596.681	3.733	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(I)c(O)c(OC)c2)C1=O	409051818	CXWSKFPVWWXHIV-WJDWOHSUSA-N	551.358	3.867	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409095761	IRPABPBFLQQARN-ASSGYOTOSA-N	580.106	3.786	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(-c3ccc(Cl)cc3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5955297	XDMIRMVSJOWBEF-QJEZIUSSSA-N	591.038	3.974	30	40	KHEB	
CC(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8895439	DHWVSDRIJPGIEF-SANMLTNESA-N	506.599	3.882	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	9185624	FXKNBHZQQYMJGP-SFHVURJKSA-N	509.496	3.938	30	40	KHEB	
CC1(C)CC(=O)C(=CCNCC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1	66327968	NFCIJFBWDXNMRV-XMMPIXPASA-N	504.583	3.843	30	40	KHEB	
CCOCCCn1/c(=N/C(=O)c2cc(OCC)c(OCC)c(OCC)c2)c(C#N)cc2c(=O)n3ccccc3nc21	97965092	AQEIRLGWVANJCL-MUGXBBEHSA-N	559.623	3.885	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533930	UOYVQDADFDNDIO-ZCRCXACESA-N	593.677	3.897	30	40	KHEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(C)C)c(Br)c1	408959067	YETNCXRDBDGQEC-ROPFDBBHSA-N	605.486	3.757	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408959441	ZQUVSLCBLUBHMG-MDPQHBEISA-N	650.601	3.816	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409102324	YUMBPLYXMUPCOJ-ASSGYOTOSA-N	550.080	3.778	30	40	KHEB	
CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@H]1c1cc(OC)c(OC)c(OC)c1	409337853	XUDICCOQPDYJBG-QFIPXVFZSA-N	525.631	3.637	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1836910	CIVMPZHCYVYWTJ-LJJBLSSYSA-N	553.434	3.652	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9271323	ZRNFCTIUSMTWLF-MOBKVPTQSA-N	515.404	3.602	30	40	KHEB	
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21	11665717	RVHVOHDLUBHTCP-AIKVESQPSA-N	501.989	3.610	30	40	KHEB	
N#C[C@@H](C(=O)NCc1ccc2c(c1)OCO2)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1	61868501	XCKJRFGKHDFQQR-HSZRJFAPSA-N	520.593	3.604	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1	101313108	HTDAFVDBDMWFBV-MCNQUGEWSA-N	523.474	3.919	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319362	XBZXAUNCMNTJET-ZSZMVQPKSA-N	531.700	3.703	30	40	KHEB	
CCOC(=O)c1c(C)[nH]c(C(=O)/C(C#N)=c2\s/c(=C/c3ccc([N+](=O)[O-])cc3)c(=O)n2-c2ccc(C)cc2)c1C	102963559	AELKTCXHGPVVRE-GBEWXVFFSA-N	556.600	3.623	30	40	KHEB	
CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409331770	HRETXTJEMUSJCZ-CQSZACIVSA-N	501.381	3.818	30	40	KHEB	
COc1ccc(OCCN(C)C(=O)c2csc(Nc3cc([C@@H]4CCCN(CC#N)C4)nc(C)n3)n2)cc1	585294615	SHSRAFGCZBXROZ-LJQANCHMSA-N	521.647	3.848	30	40	KHEB	
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl	1875251756	CLCTZVRHDOAUGJ-TVMHKENRSA-N	812.303	3.701	30	40	KHEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9242812	YTNWNDDEMNWGEZ-HXUWFJFHSA-N	513.915	3.679	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	59485786	QLRINTQOBWHXKO-YGXNKANHSA-N	500.636	3.718	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	70707998	FFCDTGWYWBXBEK-KRMCYKDGSA-N	638.802	3.900	30	40	KHEB	biogenic
COc1c([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c(c1OC)OCO2	100255290	MWPPNSYUFHZKFN-HSZRJFAPSA-N	561.499	3.668	30	40	KHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972843	DRXUHCWIEKLILC-OLRQPGBRSA-N	510.435	3.795	30	40	KHEB	
C=CCn1c(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nc2sc(C)c(C)c2c1=O	103069379	CRDVYSYFTBIRBJ-UHFFFAOYSA-N	580.736	3.523	30	40	KHEB	
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)OCC)c(OC)c2)C(=O)N1CC	408856131	PKAPYUGKUDMQJY-XBYWKDNBSA-N	518.373	3.554	30	40	KHEB	
CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(Br)c1OCC(N)=O	408858746	LPNVNWUZLNPICF-ZDLGFXPLSA-N	520.405	3.921	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)cc1	408959272	YZELJIKEJZTJQZ-NGDARHOSSA-N	574.634	3.786	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409097074	MYACXQKSTDICIF-GOOXQAOHSA-N	521.042	3.659	30	40	KHEB	
COc1cc([C@@H](CC(=O)NCCS(=O)(=O)N(C)CCc2ccccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138964	IPMSNMJYIUJRPP-WKHSVGTPSA-N	758.246	3.996	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	730317	KOPLJUDZTQEUAR-RUZDIDTESA-N	533.606	3.653	30	40	KHEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c1	14407811	VXYWHFYNDYFWQA-XKGHIZKOSA-N	508.599	3.964	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15952854	OYYUMQNPOFFYMP-HRFSGMKKSA-N	518.610	3.875	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1	20219499	VIZCADLNLBLTID-XMMPIXPASA-N	522.602	3.589	30	40	KHEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@H]1c1ccc(Cl)cc1	100239214	MIHCMAMFVWXUQI-VLJWVXAPSA-N	551.061	3.580	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310373	RSCPUYHWBCGYLL-LODGOHBISA-N	548.636	3.727	30	40	KHEB	
COc1cc(/C=N/NC(=S)N=P(N2CCOCC2)(N2CCOCC2)C(C)(C)C)cc(Br)c1O	102934687	AERFSXATPBTPNE-HZHRSRAPSA-N	562.471	3.866	30	40	KHEB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(C(C(=O)/C=C/c3ccccc3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12	150409688	PRIGAZCYRLEADK-GIDUJCDVSA-N	753.527	3.948	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N@+]5(C)[C@H]6C[C@@H](OC(=O)[C@H](CO)c7ccccc7)C[C@@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	257199305	YSERMVLNNCPEPQ-UATCKMQQSA-N	732.891	3.781	30	40	KHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cccc(I)c1	408536561	SCJBNRLIPVRHEB-AWEZNQCLSA-N	501.202	3.912	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)cc1	408959270	YZELJIKEJZTJQZ-IIODOWMLSA-N	574.634	3.786	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409030428	DDWQBEFPCCFLHW-SFKHYTNKSA-N	636.723	3.582	30	40	KHEB	
COC(=O)[C@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccc(OC)cc1	9310183	FONRETHVFFWNIR-SANMLTNESA-N	503.467	3.626	30	40	KHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@@H]3c3ccccn3)n2)c1	36033885	PNPJVFHIFPIQSF-IDUTXGBLSA-N	518.456	3.999	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1OCC	97944513	YYSARYLWKCMLJX-ABBNRAPFSA-N	559.644	3.664	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1	98047216	WXEWCIDFWDUQFC-DEOSSOPVSA-N	557.625	3.774	30	40	KHEB	
CCOC(=O)[C@@](O)(c1ccc(NC(=O)N[C@@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F	103129894	IJSUWNFKRVZSTL-ZWKOTPCHSA-N	572.377	3.830	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	408882190	NXFFFWMWVQJHLT-OEAKJJBVSA-N	539.429	3.846	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	409102072	ZSROKQAAEPVGTG-UQDCTOEPSA-N	569.687	3.599	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409285486	OBQHBCHOIILIMN-UHFFFAOYSA-N	568.586	3.947	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc([N+](=O)[O-])ccc3OCC(=O)N3CCOCC3)cc12	409292241	DDVPILMHKJENSO-UHFFFAOYSA-N	583.557	3.846	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OCC)c([N+](=O)[O-])c1	409315048	MPMKZKXCAOGNFH-UHFFFAOYSA-N	547.362	3.852	30	40	KHEB	
C#CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OC	524731853	MOFOUZAUZZQMDK-NIDLEFHJSA-N	551.979	3.858	30	40	KHEB	biogenic
COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9043732	LUUSHGHBUDWMLK-IUKMQXEJSA-N	506.555	3.594	30	40	KHEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(O)c(C#N)c(-c4ccccc4)n3)cc2)n1	17357259	IUJPONXESIYPRV-UHFFFAOYSA-N	547.622	3.659	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20219837	KRLNKIIQSJSIOD-DEOSSOPVSA-N	506.555	3.751	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1OC	32507386	NIGFEWKBIMVQOX-FQCZDGKXSA-N	515.440	3.855	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)cc1	408939658	BMHVRSKTLRIJCR-OCXLSZSESA-N	592.624	3.925	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408940614	CDPCTCBPIBKSBT-VOUNGVGKSA-N	728.391	3.674	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OCC	408952770	VUBWZHZBAKTSSU-HNVNJYSWSA-N	548.661	3.943	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(Cl)cc2)/C(=C\c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)C1=O	409000326	XTWRTLNAXLOJGV-QPHMKDBKSA-N	510.974	3.891	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1cccc(C(=O)O)c1	409406872	RJNBGKBAUAZRQS-LATRNWQMSA-N	525.355	3.876	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	8895272	LAPFWMYEBWOJTQ-QFIPXVFZSA-N	510.499	3.809	30	40	KHEB	
Oc1c(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	9310753	VBIKHYZFPMCJLJ-SRZZPIQSSA-N	511.222	3.749	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	97956768	HIJLVSHPLYRDGI-VWLOTQADSA-N	542.604	3.931	30	40	KHEB	
O=S(=O)(N(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111874124	SSTHBHCRNGPPAI-UHFFFAOYSA-N	587.248	3.570	30	40	KHEB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n21	408954281	PIWYQCFEPYQEPQ-MFUBYVTQSA-N	582.476	3.860	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)=O	408954851	PNRGLNJHGGPDLS-DEIHLEBESA-N	684.338	3.657	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)O	1531269681	CHYMUPKKXNZGPF-RPCHLKFKSA-N	503.309	3.926	30	40	KHEB	
C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(N)=O	1531297008	BHIQUGBHQWXMBN-CCVNUDIWSA-N	527.419	3.985	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC#N)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547139300	MPBDOTIQKHZPGN-JRJBARMQSA-N	568.966	3.634	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2/N=C3C=CC(I)=CN3Cc3ccccc32)cc1	3169158	UPLXSFWWGZWJJQ-NJNXFGOHSA-N	546.390	3.584	30	40	KHEB	
N#Cc1ccccc1COc1c(I)cc(/C=C2/NC(=O)NC2=O)cc1I	8383863	BXQOQNPUCAIFFQ-VIZOYTHASA-N	571.112	3.527	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	38140395	KLWQZLKTEVEMAE-HSZRJFAPSA-N	543.414	3.521	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109400183	PEFXHPNKLLMJAV-LJQANCHMSA-N	536.441	3.974	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)ccc1O	408818230	PFENVHXTHBVAPH-OXWVMCNISA-N	566.639	3.881	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)N[C@H](CCCCN)C(=O)O	644163790	HEQJUHLPFNQGJM-TWJOJJKGSA-N	578.799	3.639	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205826	NHJCDEACRMNPOL-IPXGAXKSSA-N	695.081	3.645	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C2\SN(S(=O)(=O)c3ccc(C)cc3)[S@@](=O)N2Cc2ccccc2)cc1	4265270	XOCMPWZBRWCIOR-SVADHKIXSA-N	535.694	3.782	30	40	KHEB	
C=CCn1c(SCC(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc2scc(-c3ccc(C)cc3)c2c1=O	9003924	VHQGCFHCLSBZCL-GOSISDBHSA-N	517.698	3.747	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC=C)cc2)cc1	9175947	OXMPTMGSFFNKQJ-CZNAVJSXSA-N	504.583	3.570	30	40	KHEB	
COc1cc([C@@H]2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)cc(OC)c1OC	13639734	NSLAIRMLGRGPFE-IGCAKMCNSA-N	500.555	3.708	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	95201991	JQAGCCUVUJTOIP-JLCFBVMHSA-N	514.556	3.922	30	40	KHEB	
Cn1ccnc1Sc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	100269154	CLLITWLWWJPNGU-OEAKJJBVSA-N	531.576	3.618	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(Cl)c1	102867015	NWORHYHDBVYCLO-AYWGPLOBSA-N	533.046	3.973	30	40	KHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(CC)CC)ccc1O	102886561	ICUIUUYVFYQGGB-NPJIAGGLSA-N	510.587	3.716	30	40	KHEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C)N(CCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102961015	JBXFTECRWMPTGB-YMVPSHTBSA-N	511.604	3.504	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c([N+](=O)[O-])c4)c(=O)n32)cc1	408843373	FCGVESVUVBZJAY-WLJFKGHSSA-N	647.447	3.582	30	40	KHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1I	408984397	QKSPHWKTUMDNPM-ATVHPVEESA-N	500.292	3.532	30	40	KHEB	
CC(C)Oc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409401697	BUWLDVIFXJLJNK-GVAFMPQTSA-N	576.172	3.824	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)OC	409405135	GODHOHHJSNAMGE-PVIIJVKYSA-N	570.234	3.692	30	40	KHEB	
COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O3)C1=O	1081801538	LHUILKPQEQUXIR-KCDOPAPYSA-N	501.491	3.625	30	40	KHEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](C)S2)ccc1OS(=O)(=O)c1cc(Br)ccc1Br	8387080	RRXKOIOOJRZKDI-LUKZVCJISA-N	577.276	3.929	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	100305897	LEYDGIZTYRPUAD-HMXFMCBNSA-N	550.636	3.956	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309294	DNRURSDGPYRIOG-KHALBCJQSA-N	559.710	3.823	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(C#N)cc2)c1	408942446	DOJSSEMQFFBSOE-LYJQGQSASA-N	599.644	3.658	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O	409053092	XDHKVRWMZPMZFE-WQRHYEAKSA-N	501.944	3.973	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409088451	FNGHBNDMBMVCNN-ITIZVALFSA-N	612.502	3.870	30	40	KHEB	
COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409286460	YRDSDRCXTQBCCM-UHFFFAOYSA-N	554.151	3.572	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCc4ccccc4C#N)c([N+](=O)[O-])c3)C2=O)o1	409398712	GAFIBDKVVFNTKZ-GRSHGNNSSA-N	502.439	3.518	30	40	KHEB	
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N	1772572819	OBKBMFMBHWUYHS-DQEYMECFSA-N	551.695	3.782	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	2301087	GEMMAWJAXWIANJ-VZIOXZNFSA-N	526.973	3.682	30	40	KHEB	
COC(=O)[C@@](NC(C)=O)(Nc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)C(F)(F)F	2318595	ISYIXABXAGNFTK-CYBMUJFWSA-N	513.338	3.588	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C	9008705	IFFSMNNYHIPOMQ-FQEVSTJZSA-N	518.408	3.711	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	9354253	GJXARONJRYTKOF-SANMLTNESA-N	524.614	3.655	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(Cl)cccc2Cl)cc1OC	32503931	WYVJOLOHBRDASL-IJGIJXRPSA-N	515.440	3.855	30	40	KHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	53290421	BDAHZUDDPOPEMJ-OAQYLSRUSA-N	564.572	3.969	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S	59565732	LQNBAUMAZSURNV-GZTJUZNOSA-N	502.346	3.749	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C)C4=O	254706977	JCBLMOFMLCIDKU-GGAYXHIZSA-N	737.799	3.850	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4oc(=O)ccc4c3)C(=O)C[C@H]1C)C2=O	604404781	KSXNEUHUBCXGID-JGBBYZOZSA-N	509.898	3.952	30	40	KHEB	biogenic
CC(=O)OC[C@@H]1O[C@H](n2c(C)cc(-c3ccc(Cl)cc3)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5955301	XDMIRMVSJOWBEF-ZLILOBPGSA-N	591.038	3.974	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OC	16195318	ILUBQGACBGEPMQ-DHDCSXOGSA-N	500.261	3.885	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1OCC	17145853	BUCUTPUXXUHYBI-NLZIUFDSSA-N	508.596	3.663	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1ccc(O)c(O)c1	70692420	AQVJGPWPTUOMQP-FEZMQHRXSA-N	581.706	3.912	30	40	KHEB	biogenic
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(Br)c3)oc12	102883565	DKJJJOVFXWFULQ-MOBKVPTQSA-N	541.398	3.958	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O	102884246	LRWUKDOIEZNQCY-HOGKFDNTSA-N	553.365	3.951	30	40	KHEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	201270931	XRWSZZJLZRKHHD-SAGFDWGGSA-N	748.299	3.854	30	40	KHEB	
CC(C)(O)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]12C	263603312	NISPVUDLMHQFRQ-LCMWGUNASA-N	514.659	3.619	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1OCC	408953583	WRYYDKCIYVTDJT-ITQMKJDXSA-N	569.639	3.871	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409292071	ZKFYRSYIGVPBOE-GFCCVEGCSA-N	503.309	3.588	30	40	KHEB	
O=S(=O)(c1ccc(NC(=S)N/N=C2/C[C@@H](c3ccccc3)Oc3ccccc32)cc1)N1CCOCC1	33615652	DEDSNFHSSMTZBM-IDJUBOEBSA-N	522.652	3.922	30	40	KHEB	
C=CCc1ccc(OCCOc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)c(OC)c1	101394041	ISZOCMACDBWJLT-OQZKWKKUSA-N	540.623	3.503	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O	248339325	STOYMKJWHHPSDH-NBJNCGASSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccs1	408915941	SCXFAQRYASVLBM-BDPRQDHOSA-N	527.627	3.899	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	409289566	HATODIDNFLNASI-UHFFFAOYSA-N	581.221	3.874	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409321693	GYUYYJICEPLXLF-MRXNPFEDSA-N	602.442	3.709	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccccc1F	409409386	UYMFNOITBOSDNQ-BKOMJCAWSA-N	557.332	3.655	30	40	KHEB	
COc1cc([C@@H](CC(=O)N2CCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138652	DSNLGFIRQAIMHH-OERWEXPNSA-N	615.079	3.754	30	40	KHEB	
O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1	18082949	LEEJFQBWQHLVBZ-ZNMPCZAUSA-N	504.559	3.581	30	40	KHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102868141	FQMAMKWRHKOGLF-IIHDFJPDSA-N	503.555	3.823	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409098815	QMQKPKHWADUVKC-QTTRZTASSA-N	610.132	3.795	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409219443	MNJRIQPNRHPGIK-UHFFFAOYSA-N	550.393	3.597	30	40	KHEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(N)=O)cc1	409287277	SXFFJNUSXZXXHK-UHFFFAOYSA-N	508.376	3.621	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	685290	AWLZFTZJEXACDA-MFCBUNOESA-N	555.612	3.947	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(OC)c4)c(=O)n32)cc1	2189739	XSPSCYYRIFVCFJ-LJJBLSSYSA-N	585.476	3.840	30	40	KHEB	
CN1C(=O)[C@@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(I)cc1	12417010	AWPDEGOEXPVHMJ-UDJKBAMHSA-N	510.313	3.790	30	40	KHEB	
COc1ccc(-c2cc3c(C#N)c(=O)n(-c4ccc(OC)cc4)nc3c(=O)n2/N=C/c2ccccc2)cc1	16217432	MNEDBGQEAVWSHB-FDAWAROLSA-N	503.518	3.985	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	245229225	RGZVFRPPVYEDRK-LEKFARAHSA-N	547.674	3.559	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C	408956785	RVEBEQVSGFLGNM-RSADXTLYSA-N	575.666	3.923	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(F)cc2)o1	408958316	VOIXGBHSXQRGPP-BFLMKNSRSA-N	552.559	3.606	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037342	NFFHWNIGKMGCBY-ZUCAMLDZSA-N	761.591	3.654	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccccc1	409342507	GQYQLVJHGYPVCK-UHFFFAOYSA-N	538.314	3.673	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccccc2)c(OCC)c1	409373810	WJXPMTBWRTWQKO-FSJBWODESA-N	526.400	3.525	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O	70700101	BKEPAPAGBZTIPU-BRVKVQDUSA-N	559.700	3.903	30	40	KHEB	biogenic
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1cc2ccccc2o1	101072375	WWIQZPLDKZNLBG-HOGKFDNTSA-N	511.372	3.949	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316942	FQVAALCAWGMNGZ-UVIWCIPMSA-N	542.001	3.875	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102712546	IZRFCHSZJQMKHF-SELCWUDQSA-N	509.496	3.781	30	40	KHEB	
C/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	113889953	PFJFPBDHCFMQPN-DQLJQAOOSA-N	522.708	3.628	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917703	FWMWFDLLCADIPD-AFHKCWBUSA-N	587.783	3.513	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1I	408820754	ZPPLJNHTAMALDV-XFFZJAGNSA-N	525.105	3.574	30	40	KHEB	
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	408864857	AOSAIPVJHXKXMT-PJMVTDSKSA-N	573.343	3.928	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1	408952273	NWRICNMQALLABU-CAIRVXPISA-N	618.643	3.515	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1	409312713	HDXCQPGZOLXJJN-UHFFFAOYSA-N	583.224	3.853	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O	409402079	GFIOYVIXGYYRBU-UHFFFAOYSA-N	568.371	3.813	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1	409403232	LAZGQLVCVMFJDR-UHFFFAOYSA-N	577.435	3.954	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	2139123	INXDJEBUPINPCU-BIWBSIMWSA-N	538.629	3.996	30	40	KHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(C[C@H]4CCCO4)c3nc12	9281733	QIINOARAOLZTAA-LEYZRSIQSA-N	518.371	3.512	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	14361388	BSHYHCCJNRUKNU-ARENAHDKSA-N	506.550	3.787	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	97973015	MPNMHFPNHIKNOA-KZRVJXPHSA-N	590.672	3.637	30	40	KHEB	
COc1c(/C=N\Nc2nc(Nc3cccc(Br)c3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	100028371	KEZLYWNFHHZAOY-QRVIBDJDSA-N	529.355	3.577	30	40	KHEB	
O=S(=O)(/N=C1\SCCN1S(=O)(=O)c1ccc(Br)cc1)c1ccc(Br)cc1	100123055	CYKZFEOMHFLXSX-SDXDJHTJSA-N	540.280	3.694	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315654	OYURGRYVAWMKQJ-LKPYKVMKSA-N	520.938	3.919	30	40	KHEB	
COC(=O)[C@H]1[C@@H](O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H]1O)OCO2	263598481	HWZKXYATXCLZAG-JSFYEBTASA-N	811.878	3.675	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OC	408852368	SWONIBAGHQMSOT-GZTJUZNOSA-N	543.370	3.934	30	40	KHEB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)cc1	408920022	GIVHMMWIYHFUGN-FCKOQQNDSA-N	519.648	3.811	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)c(Br)c1OCC(N)=O	409292145	ZTSVOJQZLOHHEJ-UHFFFAOYSA-N	603.065	3.747	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Br	409399533	JQDBYCDVKFVEQS-DHDCSXOGSA-N	538.148	3.696	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1C	409406541	RBBXOMQRGCLAPW-PCNTZYQVSA-N	538.398	3.925	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	1531227144	UIEMWUPQNFPHRI-ZGUVFNMESA-N	517.336	3.842	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H]1C)C2=O	1547139032	AXGMEZQVAXCEFL-JWRCQZCYSA-N	552.027	3.592	30	40	KHEB	biogenic
COc1ccc(OC)c([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20149967	IXYOQFVEUODYEY-VWLOTQADSA-N	506.555	3.751	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Br)ccc1O	20308933	WFUKNPUXFVGOLW-OAQYLSRUSA-N	519.367	3.594	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97970896	JXYGTNHGLONKAX-VWLOTQADSA-N	566.607	3.768	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)O	409356307	MEGRWNKAMWIQGB-JTQLQIEISA-N	510.728	3.651	30	40	KHEB	
O=P(O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCP(=O)(O)O	627276237	MWBGECYBTCRCSL-UHFFFAOYSA-N	518.124	3.934	30	40	KHEB	
O=C(CCN(/N=C/c1cc(Br)ccc1O)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	97958148	PDWLDPXUVDBGNH-MFKUBSTISA-N	533.448	3.779	30	40	KHEB	
Cc1ccc(C2CC(=O)C(=CNCCN3CCN(CC(=O)Nc4ccc(Cl)cc4C)CC3)C(=O)C2)cc1	100424476	RKPUYMLEOAKYDO-UHFFFAOYSA-N	523.077	3.702	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102925153	NYOJQFIWRNRQDX-IUKMQXEJSA-N	566.607	3.611	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OC(C)C	408938467	AMEWPWVSWIVRLY-BAAUNKPPSA-N	561.035	3.648	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409092426	XYUDSMKRSOGICH-LBKCIFGTSA-N	520.054	3.769	30	40	KHEB	
Cc1ccc(NC(=O)COc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1	409410164	ZTHOCTHIKRNTNT-PCNTZYQVSA-N	508.372	3.916	30	40	KHEB	
CNS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NOC(=O)Cc3ccccc3)c3ccccc3)cccc12	667987	GKIHZCXDVIQUHI-SANMLTNESA-N	503.580	3.718	30	40	KHEB	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccc(Br)cc31)n2Cc1ccccc1	6444964	CUXVPXANLLJXNM-UHFFFAOYSA-N	584.434	3.524	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20150116	UURBLHGIMIYDFH-RUZDIDTESA-N	506.555	3.751	30	40	KHEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317796	LOFLJSOFVXERIH-JFOZHCFESA-N	546.839	3.789	30	40	KHEB	
CCOC(=O)COc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408799071	XXHYZJPDRGCCNN-OAQYLSRUSA-N	589.382	3.983	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)N1CCOCC1	409312436	KYERCSZIPSBEBC-KRWDZBQOSA-N	557.445	3.801	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409322663	LFEAHHLCZJJRQM-GFCCVEGCSA-N	503.309	3.754	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409323652	OXOHTYIMHIGBIH-LBPRGKRZSA-N	533.335	3.762	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1	16734998	CLAHQOQIIIQVRO-FQEVSTJZSA-N	518.360	3.953	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cc(Cl)ccc2Cl)cc1OC	32507623	VICTXJAODFUWFF-XIRWQIPHSA-N	515.440	3.855	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	70698481	HPDKBPXHXBGCAY-NYEFCDJUSA-N	523.670	3.718	30	40	KHEB	biogenic
CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(I)c1OC(C)=O	408762041	CFHUHIOBSIKPDA-DJKKODMXSA-N	514.232	3.878	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	408835789	YDJYBBGJNSFLHF-LJJBLSSYSA-N	596.459	3.789	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409040922	IRWYYBNPTYEAIZ-XKGHIZKOSA-N	508.599	3.964	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409389682	RGLMFFIJTYVKMY-CJJGVWJISA-N	550.615	3.916	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	100255326	JFTYVTHACWVYOX-DEOSSOPVSA-N	531.473	3.660	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102873276	OXZHLIKMZHZKLG-CJJGVWJISA-N	524.614	3.635	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@H]1/C=N/c1ccccc1I	408743150	UYOCAFZJWMSXEN-AHURVMIPSA-N	528.169	3.820	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1I	409046580	RORFOEJCUUZDJP-FQWPPLDYSA-N	586.451	3.968	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC	409235160	NZHVUFINVGUBTF-WOJGMQOQSA-N	502.308	3.713	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1F	409345028	LAIBYCXJHMHHAF-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OC	1531275587	QRLXEUMXMWDIHM-DHRITJCHSA-N	502.365	3.944	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9244362	JHCMADSLUGQTGS-IUKMQXEJSA-N	510.587	3.629	30	40	KHEB	
CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(CN3CCOCC3)cc2)c2ccccc2S1(=O)=O	20058971	DTGUMAAPHITBQD-UHFFFAOYSA-N	518.591	3.561	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101305931	XDDUTOXDQMEBNQ-XJMOMXMISA-N	529.684	3.732	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2ccc(C#N)cc2)c2ccc(F)cc21	101411714	PSLHZZVYXLCHEB-MHZLTWQESA-N	519.500	3.682	30	40	KHEB	
NS(=O)(=O)c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)c([N+](=O)[O-])c1	102984429	JHXCDSDLYAGTAZ-MZJWZYIUSA-N	530.522	3.647	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(Br)c1OCC(N)=O	409302160	HTAPBHWWOHTJAZ-UHFFFAOYSA-N	528.588	3.630	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1Oc1ccc([N+](=O)[O-])cn1	409405477	NYIXSCLVOBOSJL-BIPCEHGGSA-N	513.304	3.694	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)cc1	1845497	YCMCCYUTSAKJKQ-YMSBRDKKSA-N	583.460	3.661	30	40	KHEB	
COc1ccc2[nH]c3c(=O)n(/N=C/c4c(O)cc(Br)cc4Br)c(O)nc3c2c1	8738680	IENTXKDUVHINEA-QPSGOUHRSA-N	508.126	3.705	30	40	KHEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8872319	RNXUUVXEAVOITR-PPFNPFNJSA-N	668.763	3.711	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl	32639284	BGKADBMEZKDINX-DNRSRTTPSA-N	508.449	3.510	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	72189903	QUUXULHUIHFDGJ-ASSNKEHSSA-N	531.403	3.627	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1	103012392	PBJHFGIUVIGZED-GMKZXUHWSA-N	527.552	3.968	30	40	KHEB	
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cccc1OC	408536364	YZWQGUHZSYXYHK-JWGURIENSA-N	509.584	3.772	30	40	KHEB	
CNc1c(I)cc(/C=N/N2C(=O)c3ccccc3C2=O)cc1I	408741347	LLAXNZWJVFNSBV-DNTJNYDQSA-N	531.091	3.568	30	40	KHEB	
C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030056	BZLYLAFTQYDVJF-ASZHOJRSSA-N	842.446	3.970	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1	409037978	ZBLIRDXLLHURAY-MFCBUNOESA-N	577.659	3.505	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc(C(=O)O)c2)c(OCC)c1	409372856	NJSDMJXDZZQSOQ-FOKLQQMPSA-N	527.384	3.785	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	1531325362	ONXMGHYPJOVMFL-IUUQDGFPSA-N	570.488	3.858	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	8424437	XTHLMOLMRAVZDO-CVXNTFFOSA-N	609.660	3.986	30	40	KHEB	
Cc1ccc(S(=O)(=O)NC2=C(N3CCN(C/C=C/c4ccccc4)CC3)C(=O)c3ccccc3C2=O)cc1	20023990	CZVAKSPRCQEXGB-JXMROGBWSA-N	527.646	3.895	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c(C)c1	102864812	ASVFNERXXMBKLU-AYWGPLOBSA-N	529.431	3.910	30	40	KHEB	
CNc1c(I)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1I	408741046	JQQFOZHRHMRQFM-NGYBGAFCSA-N	523.072	3.687	30	40	KHEB	
O=C(O)COc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1I	408771618	HQOPDANIDHUNQT-UHFFFAOYSA-N	560.081	3.822	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccccc2)c1C	408942062	DJXDLJLLBHBVNU-IVTKQEOZSA-N	561.639	3.615	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20309045	SRCCJNUEFFXDMJ-XMMPIXPASA-N	531.005	3.754	30	40	KHEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	101175802	XEWQVDNADJYDNJ-FYIQHRETSA-N	548.580	3.887	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(Cl)cc1	102867632	IBAJTISACTYZOC-MOBKVPTQSA-N	519.019	3.583	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	102874023	LIAFSJAZMDQIPG-COUQNMRISA-N	527.618	3.589	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	102895435	QKOGREZJLPCIKY-XKACAACRSA-N	518.360	3.555	30	40	KHEB	
C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)c1ccccc1	118921767	RYCRVRSGYQZCDH-GQHXQXEESA-N	565.707	3.990	30	40	KHEB	
Cc1cc(N=C2NC(=O)/C(=C/[C@@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc(C)c1Br	408755377	KZYSKTQXPNOAAN-CCAPLTMGSA-N	529.441	3.864	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	408823118	DRTWHPXUMJCEGF-XOYGFPHKSA-N	552.450	3.772	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OC)c(I)c1	408953569	OQIDWMFVRYKCFF-JABXYRPJSA-N	703.328	3.583	30	40	KHEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc(Br)cc1OC	409274608	QILUCVITHSVRDH-WOJGMQOQSA-N	507.406	3.765	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	408823772	OUYBODAJBAJXPP-CMISJSSVSA-N	540.645	3.984	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(OC)c([N+](=O)[O-])c3)NC2=O)cc1OCC	408992955	VFLMALPKQSHBDF-JAIQZWGSSA-N	501.517	3.836	30	40	KHEB	
C#CCOc1c(OCC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409402154	VQHBWWZBCXCXGR-ZROIWOOFSA-N	537.750	3.986	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	9359031	XHLOGQGIOJIHPY-ODXCJYRJSA-N	518.360	3.711	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(F)cc1	20171434	QNOPWPRPGSMAAX-NRFANRHFSA-N	503.368	3.889	30	40	KHEB	
C#CCOc1ccc(OC)cc1/C=c1/sc2n(c1=O)[C@@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	97966018	ABTOYFPBSWHVMV-IAOUMNOZSA-N	538.625	3.972	30	40	KHEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C/c2cc(Cl)c(OC)c(OC)c2)c(=O)n1-c1ccccc1	100988688	LUWQKDKOECHMIT-UUTUXWRKSA-N	548.020	3.720	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OC	408926316	MMWHADMEBADVBW-GBIJUZDQSA-N	568.651	3.981	30	40	KHEB	
CCOc1cc(/C=C2/SC(=Nc3ccccc3Cl)NC2=O)ccc1OCC(=O)N1CCOCC1	409196954	TVONUISFECVSHK-KGENOOAVSA-N	501.992	3.868	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccc(C)cc1	409350212	RESKESMJGQFYPG-OAQYLSRUSA-N	504.660	3.704	30	40	KHEB	
N#CCSc1nc2cc3c(cc2c(=O)n1Cc1ccc(C(=O)N2CCN(c4ccccc4)CC2)cc1)OCO3	102755894	AHTGVVRULKQDDS-UHFFFAOYSA-N	539.617	3.752	30	40	KHEB	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257199172	VTRDANCBYRZCRZ-GCTHQRMXSA-N	801.998	3.506	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3ccccc3I)NC2=O)ccc1OCC(=O)O	408749885	UQEMPLGRRUMGOB-CXUHLZMHSA-N	510.309	3.655	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC#N	409278191	DQPYSKFLKODAMY-UHFFFAOYSA-N	500.309	3.813	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@@H](C)C(=O)O	409292725	FYKNPMSYHYYNKY-JTQLQIEISA-N	539.180	3.973	30	40	KHEB	
N#Cc1c(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)sc2c1CCCCC2	35503862	GJLBYQYCTAXDHW-UHFFFAOYSA-N	508.669	3.987	30	40	KHEB	
CC(C)CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	97953161	MPQGTPNZTDFSMM-MHZLTWQESA-N	536.625	3.793	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	97981957	JNLLULVMZNGXQJ-ROBQPBDMSA-N	566.661	3.826	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCCOc2ccc([N+](=O)[O-])cc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1	100479918	VJTIZBICLSAHJF-UHFFFAOYSA-N	551.595	3.780	30	40	KHEB	
CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2cc(Br)c(O)c(Br)c2O)n1	100921235	IATZPUSFAHLZSS-AUEPDCJTSA-N	537.216	3.932	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408940607	CDPCTCBPIBKSBT-RGDPDCODSA-N	728.391	3.674	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(C(=O)OC)c2C)o1	408941199	CMYVLOQXQJOKPH-BKUHZTJKSA-N	606.632	3.562	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCC)c(OCC)c1	408946867	IVDCFJLYMDCMLT-ZSGIBSASSA-N	682.512	3.609	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	408954938	PTYBWSYRZLFALW-NZWWBEKWSA-N	604.660	3.795	30	40	KHEB	
C=CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409143004	MNONGIAYTBNMCK-QGZVFWFLSA-N	525.339	3.719	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)O	1531318366	LKAADQLYDRHRKW-FOKLQQMPSA-N	503.309	3.755	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147573	SGNGCGWXLCHDSM-SSEXGKCCSA-N	517.626	3.597	30	40	KHEB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	76945755	IXFPJGBNCFXKPI-GAHJKPMASA-N	650.762	3.928	30	40	KHEB	in-vitro
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1OCC	100306383	YCVZUJTXDMWTDG-KDSDTBODSA-N	534.634	3.770	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1	101101240	FNVCXZZSKBEWIP-NXLSWJSLSA-N	551.441	3.697	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1I	408848212	QXLRCRBOBOKHJB-SFQUDFHCSA-N	560.344	3.767	30	40	KHEB	
CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCC(=O)OC	408929274	UDMZTMMMMBPMSG-MAELQIJGSA-N	511.600	3.708	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)cc2C)o1	408951350	NCOGLDSUCYOZOQ-ZXRVEBJPSA-N	606.632	3.562	30	40	KHEB	
C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1I	408986044	ZEZMYDILHKUFKO-DHDCSXOGSA-N	520.710	3.931	30	40	KHEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8383701	XUYOVKLJFQCIFA-MHZLTWQESA-N	552.624	3.556	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	8407448	JXEBNZCYFCQFPT-WLGHQHAYSA-N	646.503	3.985	30	40	KHEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	100936816	KYLICSSPSNZDMG-OTEBAESWSA-N	509.005	3.907	30	40	KHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	101317210	RPKMUBZJDYTUTC-AISQCXPISA-N	502.658	3.673	30	40	KHEB	
COc1ccc(CN/N=C/c2cc(I)c(O)c(I)c2)cc1OC	216051942	JDWADRTWKYLLER-AWQFTUOYSA-N	538.123	3.742	30	40	KHEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCC#N)c2=O)=N1	409033486	LLLFKSYVWLGWQK-PRWBYUBPSA-N	711.319	3.910	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409221775	AKUDVQIGVSPMDR-UHFFFAOYSA-N	537.350	3.682	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	409401196	AOSAIPVJHXKXMT-SNHGZMDHSA-N	573.343	3.928	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	8407435	PKZLYIGHESPTFS-SEXPAEGTSA-N	660.486	3.705	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(OC)c(OC)c1	102891340	ITJJFKFVQNMSTF-IUKMQXEJSA-N	510.587	3.629	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1OC	408941723	KCVPMJUGUDSFRK-MJRUJHQZSA-N	564.660	3.561	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(OC)c1	409306089	OHUVDNIJRFNOCS-UHFFFAOYSA-N	552.223	3.629	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1	1531275170	BAPQFTVMCUONLO-JUCPORTRSA-N	532.391	3.951	30	40	KHEB	
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1	1024831	ULTGCQWKOSKWFU-XGLZOBASSA-N	535.666	3.696	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808662	JIHQBLLUOYESQC-YTKQACKSSA-N	616.623	3.618	30	40	KHEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCC3)cc1	5956353	PPKPYPLEDJYQOA-MZCDCCSRSA-N	612.657	3.509	30	40	KHEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCC3)cc1	5956355	PPKPYPLEDJYQOA-XZTKVPSQSA-N	612.657	3.509	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	20190661	SNQPUVQCUCCBCB-PRPYNDMISA-N	503.617	3.613	30	40	KHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OCC)c(OCC)cc1Br	32506279	YIAWTSDBNFAALZ-KBPHNNNPSA-N	505.456	3.648	30	40	KHEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@@H](c3ccc4c(c3)OCO4)NC(=O)N2)nnc1-c1cccs1	98006167	DURADYKHKZRBSW-HXUWFJFHSA-N	525.612	3.885	30	40	KHEB	
N#Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)ccc2Cl)c1	103051855	ICTQSMYYTYKTQU-UHFFFAOYSA-N	539.013	3.518	30	40	KHEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921687	SQFPENBTEPXXCZ-ODGBVUORSA-N	637.814	3.894	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409037913	URXHFNPQPCROOE-CCLVUABDSA-N	628.707	3.536	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	409371634	FPMIEXKRUOJGEQ-UFFVCSGVSA-N	514.345	3.605	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Cl)cc2[N+](=O)[O-])cc1	409408501	QYASHOYEYWAJOJ-YKTUVVHCSA-N	508.918	3.715	30	40	KHEB	
COc1ccc(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)cc1S(=O)(=O)N1CCCC[C@@H]1C	97980417	BAMLLNNPCXXYCA-IBGZPJMESA-N	562.714	3.761	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	107810051	FOJLNDBOKGLCRB-INIZCTEOSA-N	510.576	3.911	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408843303	SPNQYAJDMZUBDD-LVSKKATPSA-N	547.942	3.896	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OC	408939034	SVXNRHAZAHIQHD-MJRUJHQZSA-N	534.634	3.553	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409094353	DQJZFRMWOQLGTC-OWXSRONMSA-N	551.068	3.668	30	40	KHEB	
CN(/N=C\c1ccc(Br)c([N+](=O)[O-])c1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	409194938	NHOOFBCONBVAGU-HAHDFKILSA-N	503.405	3.993	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)O	409311183	FRIPDIHWYLRJBN-LBPRGKRZSA-N	503.309	3.754	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409406067	JJRPGDHPOJOTHB-PVIIJVKYSA-N	570.234	3.692	30	40	KHEB	
COc1cccc(/C=c2\s/c(=C(C#N)\C(O)=N\c3cccc(S(=O)(=O)N4CCCCC4)c3)n(Cc3ccc4c(c3)OCO4)c2=O)c1	97981818	HMLJPVUFYWYMHE-HUWPVIJXSA-N	658.758	3.661	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@@H](C(=O)OC(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)C)cc1	100236671	XCZXVTOPRQWHIW-PPIXKQGESA-N	544.670	3.703	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1	102527288	LRIUZSXPWUHTAC-KQAPWQHSSA-N	502.615	3.694	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	102558027	JHAMTEKJSLDGDL-ZHHPLPSFSA-N	514.644	3.693	30	40	KHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103066881	ASOYFCIWAJBVGH-HXUWFJFHSA-N	571.725	3.746	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118934142	VPBDKCJWEFIYJT-YUPBYCGWSA-N	587.758	3.906	30	40	KHEB	
Cc1cc(Br)c(N=c2nc(N/N=C/c3ccccc3[N+](=O)[O-])[nH]c(N3CCOCC3)n2)cc1Cl	408719296	KUNPISRPKIHUBL-WYMPLXKRSA-N	547.801	3.952	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(F)cc3)o2)cc1	408865383	AOICFKMZAZELFD-BUVRLJJBSA-N	575.549	3.728	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309297	DNRURSDGPYRIOG-KLAQZQFJSA-N	559.710	3.823	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	103788909	WACORSJMXFYNMP-LVSKKATPSA-N	547.942	3.896	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1	408948820	KXMMUDNVRGWFSZ-QHGCRHBNSA-N	650.483	3.665	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C	408955027	PZUDRUNGBBEVRY-MXKGGZRVSA-N	606.636	3.523	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409047460	ULMBKXZFXHHNKX-ORYBWDNKSA-N	614.614	3.947	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409092427	XYUDSMKRSOGICH-QXHVWWCLSA-N	520.054	3.769	30	40	KHEB	
C/C(=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1cccc([N+](=O)[O-])c1	8926262	SEFKKEBCHRLWBZ-NDZAJKAJSA-N	523.553	3.738	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)[C@@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413542	TYJYMROWLCHTNO-XMMPIXPASA-N	501.447	3.651	30	40	KHEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCC1=CCCCC1	118919018	LPBLSQCGWKWXOP-VUCALMDTSA-N	567.723	3.895	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	253533309	FWMWFDLLCADIPD-XWVHHTPYSA-N	587.783	3.513	30	40	KHEB	biogenic
C=CCOc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(I)cc1	408820565	YQLXKRAUCZWRFN-YBFXNURJSA-N	521.174	3.931	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408949004	RVDJZOCJPGZIIL-WYRUCBEGSA-N	543.645	3.956	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(Br)c1	408956403	RIYMVDUDAGIHQK-WRWQHVCMSA-N	611.877	3.632	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	409046636	KTRLPXCRUDPUPY-MHWRWJLKSA-N	562.170	3.677	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409308660	YEHYQLZKPJOSBE-JTQLQIEISA-N	523.727	3.852	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl	409366234	ZVYQBXRMKBGIBQ-GOSISDBHSA-N	569.087	3.812	30	40	KHEB	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@H]1O	100061905	QTAIHYVDCKOYHV-DFNZOUFLSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
CCOc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n(CC)c12	100820368	HBISUIBHQSLKQQ-PNHLSOANSA-N	511.629	3.681	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311849	WGGKIXHGRCDDQR-HCOVJHAHSA-N	561.526	3.850	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311850	WGGKIXHGRCDDQR-QQYSPOEGSA-N	561.526	3.850	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	105534590	IBMRRUAMESJNMK-DHZHZOJOSA-N	552.613	3.758	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4O)c(=O)n32)cc1	408852529	HBPITJYLHNNVQY-CVGPFBNFSA-N	555.450	3.831	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408986569	NBZYKQSAPASPCV-RWDZFFNTSA-N	550.636	3.956	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409033673	OPKOVAQTGGUYCY-CJIXEESDSA-N	842.446	3.970	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@H](C)C(=O)OC	409321966	ICEPLLOWICEJPJ-CQSZACIVSA-N	502.365	3.943	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c(OC)c1	1531263526	VUIGVKDCEOPJEQ-LGJNPRDNSA-N	532.391	3.953	30	40	KHEB	
CC/N=C(\Nc1cccc(C2=NCCN2)c1)c1ccc(/C(=N\c2cccc(C3=NCCN3)c2)NCC)cc1	1698807	LDFOJJDZWXCNPC-UHFFFAOYSA-N	506.658	3.953	30	40	KHEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(C)cc2)c2ccccc2S1(=O)=O	36612562	ORMDGLKZYFNDEY-UHFFFAOYSA-N	505.548	3.971	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1	102859593	ZLYHCKFKPYCAJG-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(I)c2)C(=O)NC1=S	408901724	AZBRVBZIJFRHDJ-MHWRWJLKSA-N	522.339	3.822	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(I)c4)c(=O)n32)cc1OCC	408934797	MNOKAIZTSUNOMH-HIFDDZRDSA-N	771.371	3.927	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC)c(I)c1	408948463	KHWVVFSQOGEXQV-IQLUKOFUSA-N	717.355	3.973	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OCC)c1	408957369	STRALQMKCONSIY-VBEDBIOASA-N	696.539	3.998	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)O	409304263	JLHWXYNXJQREDU-UHFFFAOYSA-N	539.180	3.838	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(Br)c1)C2=O	524729328	OLPSINNWDXQVEJ-YXUSKKHYSA-N	642.890	3.952	30	40	KHEB	biogenic
Cc1ccc(S(=O)(=O)OCCN(CCOS(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c2)cc1	1868197	YVGXJOAFNCPNTC-UHFFFAOYSA-N	534.612	3.829	30	40	KHEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)c2C#N)C1	9391489	UQDPWXVUWZRZRM-INIZCTEOSA-N	516.645	3.950	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1O	20175785	JKEPKARZWJKMED-OTPBECDQSA-N	503.617	3.700	30	40	KHEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)O	59485721	AFJXYTWZLFQIML-DFVMQKFUSA-N	504.668	3.661	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	101312194	HXKFIAPBBQTMPK-CANCMXDXSA-N	527.346	3.943	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101312577	TZIZYSLSQZSYOV-NPYFJVEWSA-N	529.684	3.732	30	40	KHEB	
COc1cccc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)c1O[C@@H](C)C(=O)O	409249662	VCHQDVUEPYQWNS-PQHDIRDSSA-N	525.627	3.873	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409278083	CVWRRQFFSXMGQP-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(I)c1	409406528	QZRJHFKSAFNNCB-SNHGZMDHSA-N	543.317	3.919	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)c(Cl)c2)cc1OC	32507385	NIGFEWKBIMVQOX-WGICHRRSSA-N	515.440	3.855	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	97956767	HIJLVSHPLYRDGI-RUZDIDTESA-N	542.604	3.931	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1	102546778	AHWKKSJNTYQPGM-IUKMQXEJSA-N	536.606	3.797	30	40	KHEB	
CSCC[C@@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118919147	NDTASAZCTGYCNE-WAGGTYJWSA-N	534.719	3.964	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC	408958122	VHLNJTRHRGTYEK-WPZFTOAKSA-N	581.453	3.913	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(NC(C)=O)cc2)c1C	408959390	ZMIBMTLPNDUPPV-DTJLTPKNSA-N	618.691	3.573	30	40	KHEB	
C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409037090	XKGMQLBKODCSSX-ZUCAMLDZSA-N	657.141	3.976	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OCC)c1	1531254845	MCFLKIZTLORKAH-DHRITJCHSA-N	502.365	3.944	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1OCC	2121338	WWCTYWVUDOXJEU-BIWBSIMWSA-N	562.644	3.687	30	40	KHEB	
C[C@H]1CCc2c(sc(NC(=O)COC(=O)CCNS(=O)(=O)c3cccc(C(F)(F)F)c3)c2C#N)C1	2643245	VOMKEYGOTVHASI-ZDUSSCGKSA-N	529.562	3.614	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CCC)c2ccccc23)cc1	9242487	IGBVCBWAPGHPDI-YCRBRLKKSA-N	505.615	3.760	30	40	KHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	97952967	WCNDOUBUVIDJCX-NRFANRHFSA-N	534.546	3.995	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)OCC)c(OCC)c2)C(=O)N1CC	408931241	IVXODQPDJAWVAP-MNWMAMHBSA-N	532.400	3.944	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408981299	ANKCXOBKZBKHAL-HRLSHZPLSA-N	550.636	3.956	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	409037980	ZBLIRDXLLHURAY-SUAMDDGLSA-N	577.659	3.505	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385695	CEPLKZBDQDPMMQ-MYXKAAJQSA-N	547.080	3.660	30	40	KHEB	
COc1cc([C@H](CC(=O)N2CCCN(CC(=O)N(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547208634	YTDRUJJSGXYICX-AKODEEIRSA-N	700.185	3.603	30	40	KHEB	biogenic
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C	8895904	ZDVVWTFWTMTQPP-VWLOTQADSA-N	523.630	3.842	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	97954453	WWJJZNXEKYULTF-VWLOTQADSA-N	536.581	3.759	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100155819	PNRZUYMQKYVLTE-OEMFJLHTSA-N	527.552	3.968	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O	118918802	PUKMCTZYHAKDEA-WMIMNWNNSA-N	517.619	3.645	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409296377	HMZKNEYQWQOSRK-ZDUSSCGKSA-N	547.362	3.987	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)OC	409298842	PPYZHSWHUNPJLE-LBPRGKRZSA-N	533.335	3.597	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409299022	YHHCHTMQQXUAFG-NSHDSACASA-N	519.308	3.508	30	40	KHEB	
CC(C)CCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2238020	DEIIGBDZWZUVEH-UHFFFAOYSA-O	529.436	3.811	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1OCC)C(C(=O)OCC)=C(C)N=2	9305770	MTUAJYDAXNGNOW-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccccc1OC	33695120	LRVSUAKFMNGQPS-UHFFFAOYSA-N	516.421	3.896	30	40	KHEB	
CCN1C/C(=C\c2cc(OC)c3c(c2OC)OCO3)C(=O)/C(=C/c2cc(OC)c3c(c2OC)OCO3)C1	35323918	SRJHGEMZXGIYLS-ZEELXFFVSA-N	511.527	3.550	30	40	KHEB	
O=S(=O)(c1ccc(/N=C\c2ccc(N(CCO)CCO)cc2)cc1)c1ccc(/N=C/c2ccc(N(CCO)CCO)cc2)cc1	104114994	JNWXXRGORSPZKD-ZFWLRSFOSA-N	630.767	3.603	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	409343709	FDIKMHQDQSOMHW-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
C[C@H](CCCCCCCCC/C=C/C[C@H](O)CCC[C@@H](O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C[C@@H](C)/C(O)=C1\C(=O)[C@@H]2C[C@@H](O)CN2C1=O	2048392541	MGYSOSIDALEBDU-IMWFRSJQSA-N	770.014	3.732	30	40	KHEB	biogenic
N#CC(C#N)=c1s/c(=C\c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1	2647945	CEAGZNUUGQMWJA-NHDPSOOVSA-N	519.336	3.856	30	40	KHEB	
CN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(I)cc1	8838340	BOZKZMKGGZLBSU-RHNCAKJLSA-N	509.325	3.580	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102529919	KWEUDPXTJXKJEN-SBXHHDGASA-N	504.587	3.571	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	408824555	IFRPCLKZQVHSOM-VZIOXZNFSA-N	582.476	3.780	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	408827588	LIICIFDORQAUGT-FCKOQQNDSA-N	626.485	3.880	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1C#N	408951831	NMFTWUCLJBDHNX-KWUVGIHMSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2F)c1	408955549	QPNMATXVHQCGHX-KKPDBWAYSA-N	592.624	3.925	30	40	KHEB	
CCOc1ccc(S(=O)(=O)N/N=C/c2cc(C)c(/C=N/NS(=O)(=O)c3ccc(OCC)cc3)cc2C)cc1	3237052	FCAHBEPCNFLNCF-XUIWWLCJSA-N	558.682	3.726	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OCC(C)C)cc3C)=C(O)C(=O)N2CCN2CCOCC2)ccc1O	9354255	GJXARONJRYTKOF-AREMUKBSSA-N	524.614	3.655	30	40	KHEB	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1	15911492	UPHBUCVDIAKDET-HJUSMACFSA-N	514.560	3.751	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20131337	DJKHOMSLDMODAE-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
COc1ccc(C(=O)/C(=C(/S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n+]2cccc(Br)c2)cc1OC	102923263	DQWBTSUVVWSAMZ-UHFFFAOYSA-O	621.555	3.826	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1OCC	408814834	WHQHBMVYUJNFAR-GZTJUZNOSA-N	576.343	3.708	30	40	KHEB	
C=CCc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCC	408948561	KRDWGXQNHJKUCP-YUDDHSDOSA-N	596.681	3.733	30	40	KHEB	
C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)NC(=O)[C@@]5(O[C@H]45)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@H](C)C[C@]21C	514287838	VRBMSPMIYHBFDQ-DSAUVCOKSA-N	503.639	3.828	30	40	KHEB	biogenic,in-vitro
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl	524732107	XKWJUEARLHBLSA-ZXSLXWSKSA-N	628.465	3.851	30	40	KHEB	biogenic
COc1ccc(NC(=O)COc2ccc(/C=N/NS(=O)(=O)c3ccc(Br)cc3)cc2OC)cc1	3343812	BXENKSRXZAJTCV-AFUMVMLFSA-N	548.415	3.796	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1	8445283	HHOYTLAXLFMHCY-LJJBLSSYSA-N	632.476	3.682	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c1	8858586	VUSZBGIIXNDLAC-QFIPXVFZSA-N	515.404	3.758	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	9073738	QFKZFNZVBXGUEU-FQEVSTJZSA-N	518.408	3.711	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	19857961	JYEVLAIIFGOVMB-RXYZOABWSA-N	527.595	3.708	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	409143595	HQUKAFPKEGXAIZ-BMKXEDHMSA-N	584.588	3.939	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O	409299543	TYODKSCQTBGLFD-UHFFFAOYSA-N	552.223	3.629	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccccc3-c3nnn(CCCC(=O)O)n3)C[C@H]1C)C2=O	604406358	QIWXBOODVAUQJX-ASHKIFAZSA-N	567.986	3.794	30	40	KHEB	biogenic
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804344	ASUBCWATZGNHJS-WEKPXBEKSA-N	533.533	3.883	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	2288509	AZIVFFXPTNKYDH-QCHPHUCNSA-N	510.999	3.635	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)c(C)c1	8433204	CDMDEDSAZSSXGZ-MHZLTWQESA-N	519.642	3.926	30	40	KHEB	
CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc(OCC)c1OCC	97965079	PAHQGPRHLNNUAG-MUGXBBEHSA-N	559.623	3.803	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300789	VGHCOQFXESTTBR-JREIPVMGSA-N	533.647	3.563	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102554738	AXOCQWXZFRNRQC-CGOGNACUSA-N	532.387	3.945	30	40	KHEB	
Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3)cc2)c(C)s1	104145075	XIHSQZDEXPRWRZ-UQQQWYQISA-N	551.712	3.936	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408933665	JVKLBNMIMIDSHJ-KXERKJKRSA-N	646.503	3.985	30	40	KHEB	
CC(C)OC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409360272	ZOFMRKZBXWEWOZ-UHFFFAOYSA-N	539.180	3.840	30	40	KHEB	
COC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OCC(=O)O)cc1	524730813	YJBUVAAIEUQIAG-HNWGMOHISA-N	574.966	3.902	30	40	KHEB	biogenic
COC(=O)C(=O)/C(=C/NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc12	5729347	RVYGPPHZJGWXQI-QGOAFFKASA-N	583.673	3.529	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408944923	GZYZECOXTYTKMO-MHIZIFRVSA-N	649.657	3.703	30	40	KHEB	
COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(OC)c(CO)c1	524729554	YHHBPCHOMAFWKW-NGTFFEPXSA-N	560.983	3.940	30	40	KHEB	biogenic
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc(Br)c2)cc1	20281823	FPBUKQCBFISLJI-QHCPKHFHSA-N	528.447	3.720	30	40	KHEB	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C	38143866	NHOIBRJOQAYBJT-ZXGOAPHISA-N	540.609	3.922	30	40	KHEB	biogenic,in-vitro
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97968494	RRVWLVYLXLKQAV-ZHHPLPSFSA-N	534.037	3.743	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	101162752	WFRCNEYJHSBLMN-DEOSSOPVSA-N	575.456	3.863	30	40	KHEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	102377696	NQQNPMZCPQSREE-IUKMQXEJSA-N	523.586	3.834	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102927663	MAWXKGIGVNFYGJ-NEMSTITPSA-N	533.581	3.744	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	408832367	QIPUNMYMRIKVQT-FNGUVFISSA-N	577.968	3.905	30	40	KHEB	
C=CCn1c(C)c(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)c2ccccc21	408958490	WANYFIDDTNXXQO-DTGKKMCQSA-N	561.639	3.656	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408986974	NYBSJIRTGPOMNB-RWDZFFNTSA-N	580.662	3.965	30	40	KHEB	
CC(C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409360580	OQLYZPDEDFVTSS-UHFFFAOYSA-N	575.144	3.981	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1O[C@H](C)C(=O)O	1531317755	RHXMUBWLQATHNF-AZRQGOPLSA-N	501.381	3.912	30	40	KHEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1	5956206	IOXMZMWJCFYGHZ-MEGPWYFRSA-N	542.613	3.751	30	40	KHEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Br)cc(C)cc1Br	9157974	JJGBYEMFTQKQDO-MVWSYIQLSA-N	510.273	3.922	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C	9271405	UWQZPDVRMUAOGV-FQEVSTJZSA-N	518.408	3.711	30	40	KHEB	
N#Cc1c([C@@](C#N)(c2ccccc2)N2CCOCC2)cccc1[C@@](C#N)(c1ccccc1)N1CCOCC1	20405639	CJMNYHNNOKUKSG-FIRIVFDPSA-N	503.606	3.757	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97954431	GWIDEMCVTGCUGI-WINIVTDRSA-N	536.625	3.718	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312240	PSUMEJPDMUODHC-XWGOGYMWSA-N	515.838	3.783	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]14C[C@H](OC(C)=O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	245238871	BUIOICHSTAZKPY-TWTVLTKPSA-N	532.630	3.663	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409043407	FFBSGRAFWLFUCP-DLJDGCESSA-N	699.576	3.532	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	8893435	MGRAFHLVQAYVOJ-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9179119	OQHZRTVMPACQOA-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2ccc3c(c2)OCO3)[C@H]1c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	85413547	TYJYMROWLCHTNO-DEOSSOPVSA-N	501.447	3.651	30	40	KHEB	
CCOC(=O)/C(=N\Nc1sc(C(=O)OCC)c(C)c1C(=O)OCC)C(=O)c1ccc([N+](=O)[O-])cc1	100844868	XDVCMEPFBYQOHR-KQWNVCNZSA-N	505.505	3.532	30	40	KHEB	
NC1=C(C(=O)c2ccccc2)[C@@H](c2ccco2)C(C(=O)c2ccccc2)=c2s/c(=C\c3ccco3)c(=O)n21	101461668	LPLQOFINOQKELG-IYTCMIDZSA-N	520.566	3.766	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2/CC/C(=N\NS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1	104222624	XNSLJTSWSJBOAC-UIQLJBJQSA-N	500.646	3.648	30	40	KHEB	
N#Cc1c(-c2ccc(F)cc2)cc(C(F)(F)F)nc1SCC(=O)NCc1ccc(S(N)(=O)=O)cc1	105974240	YCQOPBDYQDHJAR-UHFFFAOYSA-N	524.521	3.834	30	40	KHEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@@H](C)C(=O)OCC	409399175	IFBUBQKRXKBOFS-SMEDBKPVSA-N	526.542	3.617	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557560	OKZPORNVQOUXFH-RBSBEOHCSA-N	504.583	3.926	30	40	KHEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1OC	98000270	BCNOPEKIQWHXQS-XMMPIXPASA-N	594.672	3.664	30	40	KHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1	102888548	PYUFMDCAOBMMCK-CJJGVWJISA-N	508.615	3.874	30	40	KHEB	
N#Cc1ccccc1COc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1Br	408596447	ZJDBIZWXNYMUKN-FRKPEAEDSA-N	535.148	3.640	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(F)cc2)o1	408958317	VOIXGBHSXQRGPP-IRFUYVAMSA-N	552.559	3.606	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959366	ZKUOQMLLLGJDHX-AJGOVQJNSA-N	680.350	3.744	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409348658	OHGMDWVUNNLZGJ-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409404595	DWTCFBFCWMFWOS-BKOMJCAWSA-N	512.881	3.546	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	2139202	CJOFEFUALBZICH-SUAMDDGLSA-N	585.638	3.956	30	40	KHEB	
C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	97984887	XWHTWVKEDAEYHY-WOJBJXKFSA-N	616.728	3.581	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102625094	GKYIFUMKOPEISX-NPJIAGGLSA-N	512.578	3.766	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	110339150	CIFBEQSGLGQDBM-IBGZPJMESA-N	535.548	3.686	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408769292	MMJQOGAOIBHRDR-JKALPCAWSA-N	574.478	3.533	30	40	KHEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)cc1	2725758	YBUJRTIBRCMKPX-UHFFFAOYSA-N	521.439	3.508	30	40	KHEB	
COc1ccc(CCN/C(=N/c2nc(C)cc(C)n2)NS(=O)(=O)c2ccc(Br)cc2)cc1OC	6166525	CPNDIRGVKXKSRQ-UHFFFAOYSA-N	548.463	3.671	30	40	KHEB	
CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	97981956	MBHCRJVZGKELEB-UXWDHBSWSA-N	547.659	3.994	30	40	KHEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316291	PDLGLNDVOZOHRG-RLKXQLGISA-N	501.413	3.682	30	40	KHEB	
CC/N=C1\S/C(=C\c2cc(Br)c(OCC(=O)OC)c(I)c2)C(=O)N1CC	408853296	QTOYPFKHYKLKCY-AMCJISMJSA-N	553.216	3.918	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408983209	GFSNMGAXQXYADD-OQTDNQPYSA-N	520.610	3.948	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C1=O	409140234	QALKSIRVVUHTOB-RQZCQDPDSA-N	504.312	3.693	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(N)=O	409325015	VXTZJLISXLJKGS-UHFFFAOYSA-N	552.223	3.629	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	8859565	KHSVSIPPFLBBAG-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
COc1cc(OCc2ccccc2)ccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)NCc2ccccc2)S1	16195908	SVADOKZIQGTDFW-ZCGOLBPFSA-N	502.596	3.902	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140341	JODKTVVABYJRKC-MMTVBGGISA-N	548.636	3.884	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102519309	BRDNHAQYKJKELN-VAGBDARLSA-N	501.539	3.505	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C	102719356	OXSIFAFGJGBHHU-MOBKVPTQSA-N	515.404	3.520	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1cccs1	102983748	JNBVARRITPSRFO-PCLIKHOPSA-N	538.611	3.976	30	40	KHEB	
CC1=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C(C)=C/C[C@H](O)C[C@@H]1CCCN1C(=N)N	257383915	BCOQUXPMOLQABB-NDTOQUJVSA-N	855.127	3.608	30	40	KHEB	biogenic,in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1	408926534	UPSGYZWUEBJAGX-YMSBRDKKSA-N	517.010	3.930	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)O	409357429	IYNOSNDHHWXQCC-JTQLQIEISA-N	555.179	3.760	30	40	KHEB	
COC(=O)[C@@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C(O)C(=O)N1c1ccc(OC)cc1	9310182	FONRETHVFFWNIR-AREMUKBSSA-N	503.467	3.626	30	40	KHEB	
CCCCC[C@H](CC(=O)ON1C(=O)CCC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1COCc1ccccc1)C(C)C	72399424	OFSTZZKUEIBQIC-NYULUDCUSA-N	557.688	3.529	30	40	KHEB	in-vitro
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102528736	MOADJYQNZZGAGN-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)c1	102962554	RQGKTTHQKOMGCL-TYGLDRHGSA-N	512.613	3.690	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccccc2Cl)cc1	104295190	WOKVPWYZNYRAMP-KCRRDYLISA-N	527.946	3.622	30	40	KHEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)c(F)c1F	159980709	GHQODKUWTHCHCF-UAVUOLJFSA-N	663.695	3.587	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409286573	QJBGYHNCYNFAKD-UHFFFAOYSA-N	546.378	3.510	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1	409293811	LRDSRDXJMRZIOJ-UHFFFAOYSA-N	563.836	3.503	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	70708207	FPRYINMZQWLSPW-AGFGBVFISA-N	638.802	3.900	30	40	KHEB	biogenic
C=CCN1C(=O)/C(=c2/s/c(=C/C=C3\Sc4ccc(Cl)cc4N3CC)c(=O)n2CC)SC1=S	100500544	NREBXEQJJMPBJX-QNIBVTKQSA-N	522.142	3.992	30	40	KHEB	
COc1cc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)cc(OC)c1OC	113563022	QZKQCFZKRRJNIX-YNYHDPJCSA-N	556.662	3.591	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(OCCC)cc3)C2=O)cc1OC	408895714	FHWUNDAXACBRFZ-PDGQHHTCSA-N	560.344	3.767	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	408939623	BLCKOTNWMSUOQJ-SQCTWOTDSA-N	620.663	3.831	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(Cl)c1	408946847	ISNZOFUVLCYUAH-MKMZGFOXSA-N	581.453	3.913	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409050439	VQPJGKAVZNKIMX-FOOJEKODSA-N	581.488	3.972	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409284826	MEPFKDXHDHPRNJ-SECBINFHSA-N	509.700	3.763	30	40	KHEB	
Cc1ccc(C)c(-n2c(=O)/c(=C\c3ccc(N(C)C)cc3)s/c2=C(/C#N)S(=O)(=O)c2ccccc2)c1	31973723	LIBXFQCWTWNEHU-JGPVJNICSA-N	515.660	3.516	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1OC	32506602	HDOXNSPCMMVTSK-IBFQDPOMSA-N	515.440	3.855	30	40	KHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972856	GNGLCIMACVIRII-CULCSUMMSA-N	514.398	3.626	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101301300	HDNXNDJWCHVIRE-VFVLKVLPSA-N	508.065	3.867	30	40	KHEB	
COC(=O)[C@H]1[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254079224	SFIMJDKEAAKAPV-NMQODCIBSA-N	753.842	3.990	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408724949	CIINDTRPPBLUDS-WPWMEQJKSA-N	579.574	3.762	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccc(OCC)cc1	408823432	FIAXZUKIAXEIFA-SJJVXOANSA-N	526.618	3.675	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc(OC)c1OCC(=O)O	409193018	HDVKBHVDNBDRHD-FYJGNVAPSA-N	552.580	3.737	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O	409285210	WPXPXWSWFJZYOL-UHFFFAOYSA-N	539.180	3.974	30	40	KHEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Br)c(OCC#N)c(Br)c3)C2=O)o1	409399464	IWWGEGZCSDSTKA-ZSOIEALJSA-N	539.136	3.586	30	40	KHEB	
C=CCNC(=S)N/N=C/c1cc(Br)c(OS(=O)(=O)c2ccc(C)cc2)c(OCC)c1	16158347	HOUHDRZGAWEMDQ-YDZHTSKRSA-N	512.451	3.908	30	40	KHEB	
COc1ccc(N2CCN(CC(=O)Nc3sc4c(c3C#N)CCN(Cc3ccccc3)C4)CC2)cc1	22824662	NJSIILNXSNHVLB-UHFFFAOYSA-N	501.656	3.947	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	100255836	PWIFSOHSABQBON-AREMUKBSSA-N	561.543	3.991	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	101305138	OCTVVCPOGLFJMX-UDLCPXAISA-N	531.656	3.995	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C	102552141	QRKCSEFXUHXNCE-GHNGSUTGSA-N	509.496	3.781	30	40	KHEB	
Clc1ccc(COc2cccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c(Cl)c1	103429344	DJTIGZIVZFODHJ-NTFVMDSBSA-N	544.443	3.877	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	408957240	SMEHPONSFMAZID-XNEOADJKSA-N	619.631	3.694	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	409123542	CNPPPHBPBMNITR-WOJGMQOQSA-N	512.946	3.820	30	40	KHEB	
COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	409292328	DNCWKNFSDMAAJT-UHFFFAOYSA-N	526.471	3.846	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)c(OC)c4)c(=O)n32)cc1	2049351	YBKJHTHALWBFRK-QKSFETHESA-N	504.608	3.680	30	40	KHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2cc3cccc(OC)c3o2)C(=O)C(=O)N1CCCN1CCOCC1	9122878	ZNWVIAIYRHXJCF-SBXHHDGASA-N	506.555	3.594	30	40	KHEB	
COc1ccc(Br)cc1/C=N/N(CCC(=O)NC(C)(C)C)C1=NS(=O)(=O)c2ccccc21	22845826	HKOZHESUSKLXNS-ZVHZXABRSA-N	521.437	3.548	30	40	KHEB	
COc1ccc(-c2csc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)n2)cc1OC	97961223	DYLHEPSQZZXUDG-UHFFFAOYSA-N	525.612	3.898	30	40	KHEB	
O=C(OCCN(/N=C/c1ccc([N+](=O)[O-])cc1)C1=NS(=O)(=O)c2ccccc21)c1ccc(Br)cc1	100478931	LHOVUXRIMZNXLV-MFKUBSTISA-N	557.382	3.999	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C)c3)c(I)c2)C(=O)NC1=S	408903330	QVCMMEUXYFDOBF-GZTJUZNOSA-N	518.376	3.991	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OC	409299101	PIHSFEXWPKLYOV-UHFFFAOYSA-N	528.144	3.971	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	1531277880	ABKHHYBRFCTNLK-CJCQAYSXSA-N	547.362	3.851	30	40	KHEB	
Cc1ccc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c1	15911592	LYZBGEYXDUJIMN-UHFFFAOYSA-O	513.621	3.800	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316945	FQVAALCAWGMNGZ-OQTOFKCSSA-N	542.001	3.875	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C(=O)O)cc1	408939349	BFBPABYKVYHHCD-PJEGCRLUSA-N	662.696	3.883	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@@H]3c1ccc(O)c(Cl)c1)C2=O	604404426	NEBRIRQHMDSBRH-SDWONVFISA-N	543.363	3.853	30	40	KHEB	biogenic
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803928	SRHRXGLISSRKQB-CKMDTHJYSA-N	519.506	3.794	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	8399713	AWLZFTZJEXACDA-FQKMCRJQSA-N	555.612	3.947	30	40	KHEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCC(c3ccccc3)CC2)c2ccccc21	100260655	HDDBLQUZCYHUGJ-FVDSYPCUSA-N	519.583	3.956	30	40	KHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101072305	PKHYRPKXPQEACI-MOBKVPTQSA-N	524.371	3.929	30	40	KHEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	102377701	NQQNPMZCPQSREE-NPJIAGGLSA-N	523.586	3.834	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cc(Br)c(O)c(Br)c1	150384769	BJTRKJFHMIFBJO-YDZHTSKRSA-N	628.361	3.735	30	40	KHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408882156	NRCMWRZITYJYRZ-CIAFOILYSA-N	517.432	3.634	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408934477	LQUYNTHJXUOAFL-RVEICJNFSA-N	597.487	3.590	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408951205	MWKSSDJDEFPUMZ-SREUWLBMSA-N	680.350	3.744	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc(F)cc1	408954973	PWCXWUMMQRBAHU-QPFMNXPFSA-N	592.624	3.925	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409043949	NEKIRVCXSMCGBZ-ZUCAMLDZSA-N	699.576	3.532	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C[C@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	644163789	HEQJUHLPFNQGJM-KKUQBAQOSA-N	578.799	3.639	30	40	KHEB	
CC(=O)O[C@@H](C[C@H](C)[C@@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H]1OC1(C)C	2060990609	IHEJMZHKJYHVFF-KJQIFGMSSA-N	662.861	3.535	30	40	KHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1	3431578	DYVZRRBGHYHXIB-UHFFFAOYSA-N	528.546	3.537	30	40	KHEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](C)S2)ccc1OS(=O)(=O)c1cc(Br)ccc1Br	8387079	RRXKOIOOJRZKDI-PRMNVEQPSA-N	577.276	3.929	30	40	KHEB	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8438488	VCPKHOKRVIGHIF-MUFRIFMGSA-N	574.520	3.710	30	40	KHEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9353490	QAEYUALPGVZKLO-MNEKTFPPSA-N	520.626	3.943	30	40	KHEB	
C#CCn1/c(=N\C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21	11665715	RVHVOHDLUBHTCP-CKZKCJOCSA-N	501.989	3.610	30	40	KHEB	
CSCC[C@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)N(CCC#N)c1ccccc1	14356824	BUYSWTUQRWBMRD-FQEVSTJZSA-N	518.979	3.590	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OC	408565740	MBUCMDSUZBZZGQ-PJXYCGMHSA-N	512.360	3.524	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	1531161853	HATODIDNFLNASI-MWYAZZEHSA-N	581.221	3.874	30	40	KHEB	
CCCOc1ccccc1/C=c1\s/c(=C(/C#N)C(=O)Nc2ccccc2OC)n(-c2ccccc2)c1=O	2234788	QISLMOIGTLASFS-VOBFKNOGSA-N	511.603	3.838	30	40	KHEB	
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	98000015	OPESZMHDMOAQAE-DEOSSOPVSA-N	550.619	3.613	30	40	KHEB	
Cc1cc(NS(=O)(=O)c2ccc(N3Cc4ccccc4/C3=N\C(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)no1	102931598	VPFSQQJQNOJJAF-BYCLXTJYSA-N	579.660	3.641	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2cccc(OC)c2OC)nc1C	102931671	LWIJWYMJJFJDDF-UYTDBDHRSA-N	500.554	3.943	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(\C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	263602480	MIUJOEGCYRFQIS-OMBFYPDOSA-N	767.825	3.924	30	40	KHEB	
CC[C@H]1OC(=O)C[C@@]2(O)N[C@H]3[C@H](O)[C@@H](O[C@@H](C)[C@@H]3O)O[C@@H]([C@@H](CCN3CCCCC3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@H]1CN1CCCCC1)[C@H]2C	299754523	DUKCQPMBHTYZQA-DZJCCJBASA-N	703.962	3.552	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc(C(=O)O)cc3)c(OC)c2)C(=O)NC1=S	408903384	SHAAQUFIUFSWQV-CXUHLZMHSA-N	531.384	3.548	30	40	KHEB	
N#Cc1c(N)nc2c(c1-c1cc(I)c(O)c(I)c1)CCCC2	408982762	YZRPRTJARCJIOG-UHFFFAOYSA-N	517.108	3.996	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)cc2)c1C	9308634	XCMLJBHJCXKUSC-HSZRJFAPSA-N	506.559	3.682	30	40	KHEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	16735699	FSZGQDCUUWEQMU-VWLOTQADSA-N	511.372	3.751	30	40	KHEB	
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C)[C@H]2[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]3OC(C)(C)O4	16918694	OIXLIHYKMPAROR-RYEXDNTRSA-N	532.630	3.663	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O	67283919	UBFGCJJWQOWZEC-XFPJRNFQSA-N	548.614	3.608	30	40	KHEB	
CCCCCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CC/N=C/C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1	100749511	TWNDIIYUCPBMMI-YWLXHOSYSA-N	552.716	3.540	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1C	102498003	XGAURGVYSYUXFO-AYWGPLOBSA-N	529.431	3.910	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531198	VTRDANCBYRZCRZ-GFBZEVFJSA-N	801.998	3.506	30	40	KHEB	biogenic
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408806528	BCHAYGLNNYHOPR-LWUPDDLQSA-N	597.487	3.590	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409280088	IMBBZHHFRZFWLB-LBPRGKRZSA-N	533.335	3.597	30	40	KHEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)ccc1O	1547138898	HRYIDRVXARJKOS-GAQROLNNSA-N	580.981	3.584	30	40	KHEB	biogenic
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccc(OC)cc3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841077	PCWUBKPUNMLIFU-JEPPUSMKSA-N	527.687	3.854	30	40	KHEB	biogenic,in-vitro
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OCC)c(OCC)cc1Br	32506281	YIAWTSDBNFAALZ-UHQTYDMFSA-N	505.456	3.648	30	40	KHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NC[C@H]3CCCO3)n(-c3ccccc3F)c2=O)cc1	97981924	SCPYVGYMHKVSNP-BNPWHJFBSA-N	605.695	3.998	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316947	FQVAALCAWGMNGZ-SAQHTDILSA-N	542.001	3.875	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118920749	OHPFWUCPFOYCAG-RYBZZORDSA-N	601.810	3.716	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408828938	OGIMLGYOYHJXTK-FOOJEKODSA-N	504.608	3.680	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	408957234	SMEHPONSFMAZID-AXFPXMMMSA-N	619.631	3.694	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	408958863	XDNPDWQEQYIUTK-BMYPTQDRSA-N	680.627	3.824	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409105499	IAURNDQNWOULJG-ASSGYOTOSA-N	671.557	3.737	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H](Cc3ccccc3)c3nc[nH]n3)C[C@H]1C)C2=O	604404164	KIUPUDIZMAXREF-DOPPQHETSA-N	508.962	3.856	30	40	KHEB	biogenic
COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCCC3)cc1	5956094	AFIDDLTZVBGWEE-VQXQMPIVSA-N	626.684	3.899	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3c(OC)cc(OC)cc3OC)c([N+](=O)[O-])c2)cc1	12532466	QMTIERNIHMGKDG-ZVHZXABRSA-N	516.532	3.876	30	40	KHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC2CCCC2)c1	12532800	BQDWGKZWGRYUMS-UHFFFAOYSA-N	520.007	3.647	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96321732	RGHSCMAKULTYNE-NSYGIPOTSA-N	503.555	3.892	30	40	KHEB	
CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	100098814	AFJTYMQRGGILJD-SNMJDVBGSA-N	572.644	3.985	30	40	KHEB	
O=C(O)COc1ccc(/C=N/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1	100844107	JCMIOQMDXRRTPP-NUHCMNMISA-N	536.541	3.862	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315590	SXUDOFQEJDRYGM-NFNMCYKMSA-N	561.701	3.601	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	102867078	OGAQZAAVQMPDRZ-JBCNATCCSA-N	540.469	3.617	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)c(S(=O)(=O)N2CCCC2)c1	150385103	GLDBULKLUWERNV-UXHLAJHPSA-N	637.675	3.784	30	40	KHEB	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCCCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)[C@@]12C	257199012	OXBRAWASSSSEBP-IYVWKPADSA-N	629.710	3.526	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	408947718	JNYGPVIVYHJYCJ-OALKCWSRSA-N	613.023	3.819	30	40	KHEB	
C=CCOc1c(I)cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957882	ULECYJKTSCNTTL-DNZCQGRGSA-N	694.523	3.775	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C(C)C)c(OC)cc1C	408958943	XMWIEJAHFCAGHW-SWRZSAMHSA-N	554.644	3.648	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409280712	JSMLNXPUWSMZFS-AWEZNQCLSA-N	502.365	3.943	30	40	KHEB	
N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I	409372542	LQCAHTXVJYBZCS-VXLYETTFSA-N	553.312	3.997	30	40	KHEB	
CCN(CC)[S@](=O)(O)=C1C=CC(=NC(=O)CSc2nnc3c(n2)[nH]c2c(OC)ccc(Cl)c23)C=C1	409415976	ODNLHBNMMOVELZ-UHFFFAOYSA-N	535.051	3.540	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC=C)cc2)cc1	20234417	JXVCBTIUAAILQZ-AREMUKBSSA-N	504.583	3.727	30	40	KHEB	
C=CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	101277637	TUJFAYMIRDJOGA-HOGKFDNTSA-N	576.583	3.978	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102860441	YRIFNPGSKHRTKZ-NPJIAGGLSA-N	502.523	3.882	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	118918104	KADKQPNGPQFIBZ-NHSUFTGWSA-N	500.636	3.573	30	40	KHEB	
CCOC(=O)c1ccc(COc2cccc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2)cc1	408939059	AXOUFQKIINWCQR-HGDGXWKJSA-N	646.697	3.963	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408946333	IOEWJZUUZYCQGA-QARYAGPDSA-N	611.514	3.979	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OCC	409073394	MQYJXMMTWAJRIH-KBVGCWLLSA-N	517.341	3.853	30	40	KHEB	
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5955316	REFVWXOGQQFDSV-DJOAIXOZSA-N	600.646	3.583	30	40	KHEB	
Cc1c(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	15218507	RFPHANYWQONEJB-PNOGMODKSA-N	506.610	3.732	30	40	KHEB	
CCCSc1ncc(Cl)c(C(=O)N[C@H](Cc2ccccc2)C(=O)O/N=C(\N)c2cccs2)n1	46086108	KFQCRVWRNMTXQE-MRXNPFEDSA-N	504.037	3.898	30	40	KHEB	
CN(CCCNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)CCCNc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]	76945656	BRLRJZRHRJEWJY-DWLFOUALSA-N	533.659	3.503	30	40	KHEB	in-vitro
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	103047853	FVOXFTHRAPWGQI-QKNQBKEWSA-N	581.938	3.840	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C	408957207	SJTXJDCXEAIQCV-RSADXTLYSA-N	591.665	3.623	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409303988	PFZPERTWDRSONO-INIZCTEOSA-N	572.416	3.701	30	40	KHEB	
Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3C)N(CCCN3CCOCC3)C2=O)c([N+](=O)[O-])c1	102961020	UWDBQFSHVVMEFM-GYRUEZOASA-N	525.631	3.894	30	40	KHEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cccc(Br)c2)c(Cl)c1	104145008	FJCOUTADWRAPQW-HMAPJEAMSA-N	553.884	3.612	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2)c1	408947961	JYJNEEKWBIGBFI-TXZCRDSSSA-N	574.634	3.786	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409279309	HADMQHODGQKRBX-LBPRGKRZSA-N	503.309	3.588	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)cc1OC	409333431	SZWBVNYCJQIWJV-XNTDXEJSSA-N	556.428	3.920	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1	16682361	BNXPKBUXOYMDJE-FCYPAOMHSA-N	516.619	3.598	30	40	KHEB	
CC[C@H](C)[C@@H](NC(=O)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)C(=O)O	70696919	CKUPKSMEYGZKGK-JXLMJDIMSA-N	559.700	3.757	30	40	KHEB	biogenic
C=CCOC(=O)c1sc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c(C(=O)OCC)c1C	96021829	BURGFJDKMSNNMH-UHFFFAOYSA-N	585.704	3.674	30	40	KHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928200	BGXDAINUPPRSIO-NXLSWJSLSA-N	509.559	3.526	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257199074	RHESVOZCQUDOQI-LLBKGGRKSA-N	638.802	3.900	30	40	KHEB	
Fc1cccc(Cl)c1Cn1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21	408990946	XDSGXRNWDYFUPL-OKCVXOCRSA-N	551.026	3.786	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2ccc(OCC(N)=O)cc2)c1C	409290716	APNOABKYHBAOKJ-UHFFFAOYSA-N	522.403	3.875	30	40	KHEB	
CCOC(=O)C1CCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)CC1	9057768	IRYFISYCLQGKIJ-QOMWVZHYSA-N	502.976	3.868	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@]23C(=O)N(CC=C)c2ccccc23)cc1C	9557657	XBWDVIKHXVXOBE-GDLZYMKVSA-N	502.567	3.861	30	40	KHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(I)cc1	9850461	VBEQQSKUQCATLY-RHNCAKJLSA-N	509.325	3.580	30	40	KHEB	
CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@@H](C)COC	15912498	OMEIXGBCMPQNKA-DYLGUULKSA-N	516.576	3.997	30	40	KHEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1\SC(=S)N(CCCC)C1=O	32933587	SYSJIDAHWWFVTE-SVJWQLCWSA-N	519.739	3.571	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc(Br)c1O	53319412	AVHTVLQWLRJOBY-QFIPXVFZSA-N	570.396	3.800	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	97955164	QUUXULHUIHFDGJ-LRTDBIEQSA-N	531.403	3.627	30	40	KHEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@H](c3ccc4c(c3)OCO4)NC(=O)N2)nnc1-c1cccs1	98006168	DURADYKHKZRBSW-FQEVSTJZSA-N	525.612	3.885	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	102552131	QRKCSEFXUHXNCE-SELCWUDQSA-N	509.496	3.781	30	40	KHEB	
COc1cc(-c2c(C#N)c(N)nc(S[C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)c2C#N)cc(OC)c1OC	107292205	KGGSTVNFSLKICH-HXUWFJFHSA-N	533.541	3.663	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1OCC(=O)O	408876705	QFMVELNECWSTGP-NVNXTCNLSA-N	528.299	3.794	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2Cl)o1	408956011	RCFXWRGLXJJTOQ-VKUCFLBNSA-N	627.050	3.907	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OC)c1	408958455	VVNSLBZUOYAAHC-FQTPHSNDSA-N	591.061	3.656	30	40	KHEB	
CN1C(=O)N/C(=C/c2cc(I)cc(I)c2OCc2ccccc2C#N)C1=O	409188814	ARYBBVWAAZECTM-FRKPEAEDSA-N	585.139	3.869	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)=C([n+]2cccc(Cc3ccccc3)c2)C(=O)c2ccccc21	3198362	GXFOXTUYIMAKSJ-UHFFFAOYSA-O	526.550	3.699	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O	9033574	PUKMCTZYHAKDEA-ZCYZDUQESA-N	517.619	3.645	30	40	KHEB	biogenic
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(OCC)cc1	10001453	JEHNIKYETTWWAM-UHFFFAOYSA-N	511.604	3.541	30	40	KHEB	
O=C(O)CCCCCNC(=O)C[C@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	16739612	VUVFXTOOPRZPMW-NDPRVOFDSA-N	505.600	3.908	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C	67910880	AEGZYCGXUREGSM-XQUXNWIESA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1C	102857924	BFYJERRSTXGWDU-AYWGPLOBSA-N	529.431	3.910	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1	408859530	XUDBBHLSORBXMR-LJJBLSSYSA-N	510.999	3.722	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408925731	SNHPJINXCYYSBU-ZSJKCPIUSA-N	595.073	3.981	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1F	408948202	KHALDXKOZOSRNW-QQSWJJLXSA-N	622.650	3.934	30	40	KHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1	409370932	VMXSJGWLVKKXBV-VASVRFFCSA-N	516.417	3.921	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	2797441	QTMLZZWDDHYKCB-XSZPGNIMSA-N	534.634	3.640	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C\C=C(/C)C2	52429257	WKPWGQKGSOKKOO-LDDGOKDBSA-N	692.206	3.534	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(c3ccccc3)O[C@@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	100480015	AYEPZHONXQNGPO-XMGLRAKGSA-N	518.609	3.897	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409285740	WYNQLEBNRABEDC-UHFFFAOYSA-N	538.560	3.938	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2288511	AZIVFFXPTNKYDH-VZIOXZNFSA-N	510.999	3.635	30	40	KHEB	
C[C@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O	3167736	YJLVRHKPENJNGA-KTMXNEEYSA-N	547.250	3.921	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	9045727	RRJPDCDZEAOFHO-SBXHHDGASA-N	512.603	3.793	30	40	KHEB	
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N	59139557	ASBLNWWXRKAUIF-UHFFFAOYSA-N	500.374	3.507	30	40	KHEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	98042937	JKSCGKQXAXPSKX-SJORKVTESA-N	558.350	3.522	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(O)c(OC)c2)C(C(C)=O)=C(c2ccccc2)N=3)cc(Br)c1OCC(N)=O	98045905	MRJIFVZIEKCYCI-GVEDRGFISA-N	678.561	3.701	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118922316	UHPBLLBHBKEUSD-INYOCRJYSA-N	545.721	3.947	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1C(F)(F)F	408536609	SFMMYMACRHYBNE-LBPRGKRZSA-N	501.202	3.912	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(OC)c1	408951279	MZJYXAQTFJJYCN-BJQZXVPBSA-N	648.669	3.523	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1	408958669	WHGXAFGJNZZSHC-QPFMNXPFSA-N	592.624	3.925	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O	409047470	ULMBKXZFXHHNKX-SNATVZHRSA-N	614.614	3.947	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409291859	RIEACZUOLSOOOB-SECBINFHSA-N	509.700	3.763	30	40	KHEB	
OC[C@H]1O[C@H](O)[C@@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	2049246196	NOGNAXHAXAJNDP-NXRLNHOXSA-N	640.283	3.593	30	40	KHEB	
O=C(CSc1nnc(-c2ccccc2F)o1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	13095789	JNZRBXULYHDYSZ-UHFFFAOYSA-N	503.581	3.857	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1OC	20190851	FALGEIBFCJKPKU-ONTRVFCTSA-N	503.617	3.613	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	101312203	UTWDKLILACADJJ-QCRSNSMJSA-N	529.684	3.732	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918762	VYRFMNAIRGMYOQ-PTVWNGBRSA-N	569.655	3.894	30	40	KHEB	
C/C(=C\c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O1	255994160	PFJFPBDHCFMQPN-NUKLSGLZSA-N	522.708	3.628	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Cl)c(Cl)c1	408948615	KTYUVMAXQYVELF-UWHXHJIVSA-N	537.400	3.514	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	409079066	JYWKSIQCKDJGLD-UVTDQMKNSA-N	531.368	3.656	30	40	KHEB	
C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409350942	WMCMYIKMGWXDRZ-UHFFFAOYSA-N	507.616	3.555	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	2139131	INXDJEBUPINPCU-ZGOFBEGVSA-N	538.629	3.996	30	40	KHEB	
CO[C@@H]1OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921673	JCSXKIONPSDJBE-ZOJNDGCKSA-N	526.563	3.523	30	40	KHEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCC3)cc1	5956352	PPKPYPLEDJYQOA-YOTWPPPCSA-N	612.657	3.509	30	40	KHEB	
O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1	6146941	IICKHUCEWOXTTE-NHCUHLMSSA-N	550.387	3.557	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2ccc(C#N)cc2)c2ccccc21	95478484	WUYRRFWDKPOFQJ-MHZLTWQESA-N	501.510	3.543	30	40	KHEB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(OCC)ccc21	100873708	HWQPUSDYNCLSRB-WCTVFOPTSA-N	555.682	3.697	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102862887	WJUMPKKZUVRZHG-CJJGVWJISA-N	524.614	3.555	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102862892	WJUMPKKZUVRZHG-CZNAVJSXSA-N	524.614	3.555	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2/[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@H]5[C@@H]2[C@@H]2C[C@H]5[C@@H]4[C@@H]32)c([N+](=O)[O-])c1	245267832	MPIVYDLQRSARCW-DHZMXZLHSA-N	534.445	3.943	30	40	KHEB	
CN1C(=O)C(=Cc2cc(I)cc(I)c2OCc2ccccc2C#N)C(=O)N(C)C1=S	408904193	GFIQDFJYTUWFOL-UHFFFAOYSA-N	643.244	3.945	30	40	KHEB	
COC(=O)c1ccc(COc2ccc(/C=N/NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2OC)cc1	12599566	RDASTKZCXKRGPJ-AFUMVMLFSA-N	513.528	3.590	30	40	KHEB	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccccc1C	15228365	JOFMSQHLBJFLIT-WKULSOCRSA-N	508.554	3.623	30	40	KHEB	
CCN(CC)c1ccc(/C=c2/sc(=C(C#N)C#N)nc2-c2ccc(OC(C)=O)cc2)c(OC(C)=O)c1	35196365	SDSJYZIEPFWRJS-DHRITJCHSA-N	500.580	3.534	30	40	KHEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@@H](C)O1	100153634	WVDVSNNAWBZKJE-IWJXXNJYSA-N	575.629	3.632	30	40	KHEB	
C[C@@]12O[C@]1(C)[C@@H]1[C@H]3O[C@H]3[C@@H]2N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl	103854121	NFJUKDCNYCIUKY-YMDUQEPISA-N	518.992	3.598	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1	408835244	YBLUAXKAMMHFAQ-YMSBRDKKSA-N	659.502	3.713	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	409069801	AIZGPAWMVNJGNE-UHFFFAOYSA-N	503.935	3.700	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2	409084728	XJRGXMGDMVWADL-JAYSWQADSA-N	611.514	3.980	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1	409312593	MLYXCWQUTFLUMT-UHFFFAOYSA-N	592.288	3.994	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391030	XNKLPLFBWCNMJK-UUALVTFQSA-N	565.651	3.863	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@H]5[C@H]2[C@H]2C[C@@H]5[C@@H]4[C@@H]32)c([N+](=O)[O-])c1	585139678	MPIVYDLQRSARCW-IFEQJOEHSA-N	534.445	3.943	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8919915	UIVOIPWMYLPMEB-NXLSWJSLSA-N	506.555	3.594	30	40	KHEB	
O=C(O)C(F)(F)C(F)(F)N1C(F)(F)C(F)(F)N(C(F)(F)C(F)(F)C(=O)O)C(F)(F)C1(F)F	100045695	ATEOLKSFBUQJLT-UHFFFAOYSA-N	518.104	3.601	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC	408823273	DPTFVTLRVYQTCN-NTUHNPAUSA-N	596.761	3.649	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)N1CCOCC1	409299213	ZCKBZYDSHSCCDT-UHFFFAOYSA-N	578.261	3.604	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cn1	409347251	NIFNYALJBNTBEO-UHFFFAOYSA-N	559.276	3.693	30	40	KHEB	
CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1	4946074	KOXIAMZGTRXNMC-RAKSCHNQSA-N	512.580	3.883	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9177332	XFETUGPMYCQLPK-NXLSWJSLSA-N	515.006	3.891	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311353	WCVGAYZNFBOXNS-ZAAFALQESA-N	606.561	3.763	30	40	KHEB	
Cn1c(=O)c2c(nc(N/N=C\C(Br)=C\c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O	101376988	FTRBXVJQSLIVGG-PSMYTCBQSA-N	527.810	3.969	30	40	KHEB	
CC(C)CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102076870	PARMEYZBCNTYCG-ONQGDUAMSA-N	536.625	3.637	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102731131	UGOZAUKPDGRGJK-WOOAAIBNSA-N	522.535	3.660	30	40	KHEB	
O=C(/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)o1	102938783	MKONAGFJJDOVKQ-YYDJUVGSSA-N	530.400	3.670	30	40	KHEB	
O=C(/C=C(\O[Sn]O/C(=C\C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F	223521705	BCJZLQBNRGOBSY-PAMPIZDHSA-L	532.809	3.709	30	40	KHEB	
COC(=O)COc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O	408793880	QTXGDIFQUJEXRN-BIQZSBNKSA-N	505.346	3.933	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408810158	JABGPQBIDYXDRE-FQWPPLDYSA-N	567.461	3.581	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408927406	WPBGBBZJYBWJJS-GTWFGUSFSA-N	534.634	3.770	30	40	KHEB	
O=C(COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])N1CCOCC1	1531385823	ZNGXJQQDHDQRSN-MUFRIFMGSA-N	547.955	3.745	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CCC)c2ccccc23)cc1	9557113	RLGIGHSAXNGRQV-PBBNMVCDSA-N	502.567	3.920	30	40	KHEB	
CCOc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c1O	13527962	YNLSHXXLIGTJNZ-YDZHTSKRSA-N	500.489	3.644	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635087	NRTYYGBSGAVOQS-RTUXEJRESA-N	508.449	3.510	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)=O	97939657	GETZHHMQCZEPCL-PPYUERFYSA-N	545.654	3.920	30	40	KHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	101928206	BGXDAINUPPRSIO-SBXHHDGASA-N	509.559	3.526	30	40	KHEB	
COc1ccc(Br)cc1N=C[C@@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408537790	XGUIRKFDWUUUCY-CYBMUJFWSA-N	542.127	3.664	30	40	KHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	408588167	IEKXQHKFDKMQST-BCIXYHELSA-N	508.534	3.658	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408836069	YTBVKTQSABLABJ-XOYGFPHKSA-N	629.476	3.622	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O	1531318364	LFEAHHLCZJJRQM-MIDUAYCOSA-N	503.309	3.754	30	40	KHEB	
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)NC)c2ccccc2)ccc1OC	59365324	OQUMRBRDOVMCKD-ZWXJPIIXSA-N	712.852	3.907	30	40	KHEB	
CCCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	97953109	KRFQKFOVSGPBCV-MHZLTWQESA-N	536.625	3.937	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1	110372688	GZWFVJLLJHEPND-PRLWALMFSA-N	591.686	3.895	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(F)cc2)c1	408955928	RAJIHPXQQBQGLO-NJAOJLFESA-N	592.624	3.925	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(OC)c1OC	409195217	NNZQUXFBXRLKEA-QJOMJCCJSA-N	507.612	3.817	30	40	KHEB	
CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409324854	VWVRINRYJGVFSG-CYBMUJFWSA-N	546.378	3.726	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409404005	BIULJQGGOHPIAZ-WWLNLUSPSA-N	508.918	3.715	30	40	KHEB	
CCc1c(C)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1-c1ccccc1	5956144	JSKLVBDEGWHGLG-PRYUHWNXSA-N	584.647	3.883	30	40	KHEB	
N#C[C@](c1ccc(Cl)cc1)(c1ccc([C@@](C#N)(c2ccc(Cl)cc2)N2CCOCC2)nn1)N1CCOCC1	12957551	YEQGDUDJOKCXFP-HNRBIFIRSA-N	549.462	3.982	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl	32635084	NRTYYGBSGAVOQS-ANHMTHPGSA-N	508.449	3.510	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O	118918800	PUKMCTZYHAKDEA-NVWWKRBDSA-N	517.619	3.645	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC	408945716	XXFOHRJHJGGNQX-KDSDTBODSA-N	546.645	3.606	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)O	1531269680	CHYMUPKKXNZGPF-BCFXSHNWSA-N	503.309	3.926	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c2=O)c1OC	13748385	WAFZGFLSVYYJSJ-RPUCWDCMSA-N	511.603	3.675	30	40	KHEB	
CC(C)CC(=O)O[C@@H]1[C@H](O)[C@]23C(=O)C=C[C@]2(COC3(C)C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	72320044	UXWZSYLQGDNSBZ-MYMANPLPSA-N	554.636	3.691	30	40	KHEB	biogenic,in-vitro
CCCCCCCCCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	97968816	NMYCEHUZRZVLFE-UHFFFAOYSA-N	530.427	3.705	30	40	KHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102868135	FQMAMKWRHKOGLF-OTQMSCLFSA-N	503.555	3.823	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1OC	103845584	HLTOZOYVPPTAFH-GZTJUZNOSA-N	543.370	3.934	30	40	KHEB	
CCC(=O)O[C@@H]1/C=C\C=C/C[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@H]1C	255990955	NVBREHSOJSEKBQ-WKWDOJNFSA-N	884.070	3.974	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1	408959381	ZLWYUHIONGYGNB-YTZGOHALSA-N	574.634	3.786	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409301839	GUPHWMVYUNBJTB-UHFFFAOYSA-N	572.416	3.530	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)O	409324143	RHXMUBWLQATHNF-AWEZNQCLSA-N	501.381	3.912	30	40	KHEB	
CCOc1ccc(C(=O)Oc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cccc2[N+](=O)[O-])cc1OCC	409407251	DXKILZJQSHJQLQ-PCNTZYQVSA-N	519.510	3.752	30	40	KHEB	
COc1cc([C@@H](CC(=O)N2CCOCC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138685	FIGIPVAAKCYAED-UUJYQVMHSA-N	602.036	3.839	30	40	KHEB	
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC1=N[C@@H]2[C@H](C(=O)N(C)C(=O)N2C)N1C	1101569	ARJBPJRGMOTCAN-SXOMAYOGSA-N	590.677	3.994	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1OC	20189597	ZPKNFJBGWWWIMD-OAQYLSRUSA-N	503.393	3.996	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1	97954222	KALZHKPBGHJZRD-VWLOTQADSA-N	536.629	3.979	30	40	KHEB	
N#CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750811	RZLPLMGSIPBQFN-GXHLCREISA-N	502.066	3.705	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)ccc1O	409001934	YBOJFWLYXJIXAK-XSZPGNIMSA-N	504.608	3.630	30	40	KHEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCCC4)cc2)n1	6088834	ALRIJRZVZDORRC-UHFFFAOYSA-N	508.629	3.771	30	40	KHEB	
CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1	16806241	PGLUDVPFLDPUAU-RUZDIDTESA-N	525.671	3.564	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	105451219	ZRMDDRVRTBFPSX-LJQANCHMSA-N	536.441	3.974	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408955865	QXSPXUGQNFPVCE-KKPDBWAYSA-N	649.657	3.703	30	40	KHEB	
COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(OC)cc1	408960944	JZGYRWPUUYABAL-KSVGNYRWSA-N	534.638	3.759	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409029364	ABTXOULZPPXWHI-FOOGSPQISA-N	748.592	3.927	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	409036271	QSNBLTCWDDXCJN-UMDHDWCXSA-N	546.177	3.956	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1O[C@H](C)C(=O)O	409305855	OHGJMADRKLQIBW-SNVBAGLBSA-N	539.180	3.973	30	40	KHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	1531382610	BCTIGVRBHFSBPR-NDZAJKAJSA-N	512.566	3.582	30	40	KHEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(/C=C/c3ccccc3)CC2)C(=O)c2ccccc21	6142889	HZHAXIFSACAPSZ-OUKQBFOZSA-N	505.621	3.606	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)ccc1OC	8836308	DWXDBCVQDXRBTK-KQAPWQHSSA-N	506.603	3.814	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	9240540	XSJRPIYKZRJQBC-MRJHHRETSA-N	503.368	3.732	30	40	KHEB	
CC(=O)Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1	82158278	WLACYMKJIFQEMV-UHFFFAOYSA-N	537.257	3.901	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)=O	97939659	GETZHHMQCZEPCL-LIAVLPADSA-N	545.654	3.920	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)c(C)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	102876763	RZPRCWXFLXIPFH-NHFXJNLRSA-N	524.551	3.896	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)C(C)C	261499894	ALLWPCYJUTZQBK-LTXBVPPCSA-N	587.710	3.778	30	40	KHEB	biogenic
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565140	HWMLILMNJJUCKR-VUHNXCBZSA-N	526.387	3.914	30	40	KHEB	
C=CCOc1c(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)cc1OC	408952390	OBASDTIQJBEUBJ-QERSVGBZSA-N	633.496	3.543	30	40	KHEB	
C=CCn1c(Cl)c(/C=N/NC(=S)NC2CCCCC2)s/c1=N/S(=O)(=O)c1cccs1	3251943	NTWUCEFRJSJOHI-IIHALPSOSA-N	504.128	3.871	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	9109991	AEVXZFHRCXQCMA-VWLOTQADSA-N	512.578	3.922	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	70708435	RHESVOZCQUDOQI-QEKYYNMVSA-N	638.802	3.900	30	40	KHEB	biogenic
COc1cc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c2=O)cc(OC)c1OC	101056845	ZPZCMWQWUFNNDG-GTCPUJENSA-N	541.629	3.683	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OC	408800228	NZRUYFDQKQKODC-GZTJUZNOSA-N	529.343	3.866	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(OCC)ccc2ccccc12	408942992	DYYOJTVIUXUHCJ-CXEJKDRBSA-N	562.623	3.759	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1C#N	408957323	SRYGBXRLUQBTTF-JPANIFDASA-N	599.644	3.658	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cccc(Br)c1	408984964	JLVMYBHNHZDWMH-YMSBRDKKSA-N	582.476	3.862	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	409325444	YSZAJXMZAXMNGW-KRWDZBQOSA-N	557.445	3.801	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409391384	YNDHKRLRZKNICC-LQZWJFLISA-N	565.626	3.978	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)Cn2cc(C=C3C(=O)CC(C)(C)CC3=O)c3ccccc32)cc1	12249883	UDGCHBFCYWKZJG-OAQYLSRUSA-N	508.640	3.973	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Br)cc2Cl)cc1OC	101316163	FQMYCGLDDSLEAU-BFNGYNHWSA-N	559.891	3.964	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	226849953	TZIZYSLSQZSYOV-DBFHIMTOSA-N	529.684	3.732	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@@H]4/C(=N\Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@H]5[C@@H]2[C@@H]2[C@H]3C[C@H]4[C@@H]52)c([N+](=O)[O-])c1	245267836	MPIVYDLQRSARCW-JRWVBYAASA-N	534.445	3.943	30	40	KHEB	
O=C(Oc1cccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)c1)c1ccc([N+](=O)[O-])cc1	408724198	HPDLTUUBLXHVHY-YZSQISJMSA-N	502.535	3.645	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3C)NC2=O)cc(I)c1OCC(=O)O	408748329	BYZFLOLNVVPFIG-LZYBPNLTSA-N	569.333	3.871	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OCC	408874258	ZPJVTCOESHBCOM-ATVHPVEESA-N	544.345	3.931	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	2120491	XEAGQHGHSBTUAF-KDSDTBODSA-N	534.634	3.770	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	13596923	ZHQAJFOGTACXLW-JOCHJYFZSA-N	515.404	3.758	30	40	KHEB	
C=C1[C@@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	97984886	XWHTWVKEDAEYHY-BGYRXZFFSA-N	616.728	3.581	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	98047045	QILSRHYTVWZNHW-MHZLTWQESA-N	536.625	3.878	30	40	KHEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)c2ccccc21	100822032	KFUNFYMHVGQJGV-FCQUAONHSA-N	502.596	3.978	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C(=O)NC1=S	408901023	BOWMPABIHRQESE-LICLKQGHSA-N	545.411	3.938	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1	408955917	QZHFQYHBOBWYNZ-VLHNTZRTSA-N	622.650	3.934	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCCOc2cccc(OC)c2)c(OC)c1	408970701	CDPPIKMPBOSWIF-YDZHTSKRSA-N	529.400	3.584	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409389256	PHXYUMUQGTUUSO-CZNAVJSXSA-N	532.625	3.777	30	40	KHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1I	2080467	RAGJSQULRSWWIH-GDNBJRDFSA-N	508.312	3.826	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(=O)C(C)C)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4212132	KGNVBESWWSSQAN-QEVRMTOFSA-N	504.595	3.673	30	40	KHEB	biogenic,in-man
Brc1ccc(-c2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	8424505	MKCAXHLBNLTNDD-PCLIKHOPSA-N	513.396	3.618	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1	9178900	BPKNKFOTOGKZMH-YDJIHCHBSA-N	505.796	3.856	30	40	KHEB	
CCOC(=O)c1c(NC(=O)CSc2nc(-c3ccc(OC)cc3)c(C#N)c(=O)[nH]2)sc2c1CCC2	13942935	ISOPVVOHFRCSMD-UHFFFAOYSA-N	510.597	3.775	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692041	KGVHXRBFRXAPHI-AWLYEBMGSA-N	555.716	3.560	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1OCC	97944514	YYSARYLWKCMLJX-CSJROMOCSA-N	559.644	3.664	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	97946193	FAOUJYZUIMAFLS-XLNRJJMWSA-N	533.679	3.725	30	40	KHEB	
COc1ccc(CCN2C(=O)[C@@](NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	98043518	IXSVRJSUPFAABZ-MUUNZHRXSA-N	623.650	3.970	30	40	KHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1	101101147	OFTPLZQFMNRZCT-LFVOPCPISA-N	520.449	3.666	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302122	ASOUJWHSIIYCIC-KHALBCJQSA-N	543.711	3.728	30	40	KHEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc(Br)cc1OC	104922790	LOXFDYVKSQRMCQ-UFWORHAWSA-N	545.367	3.873	30	40	KHEB	
C#CCOc1ccc([N+](=O)[O-])cc1/C=c1/sc2n(c1=O)[C@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	112255774	OCLJEHWOSBOAKM-ABBNRAPFSA-N	553.596	3.872	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150363949	OHUNTOAZURMMNX-YWLJMITFSA-N	640.754	3.627	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccc(C)cc2)s1	225568422	DWNCAAZCYPOYFK-UHFFFAOYSA-N	520.658	3.976	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccc(C#N)cc1	408937941	AFYUKDRYBLTUPB-JPANIFDASA-N	599.644	3.658	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](c3ccccc3)O[C@@H]3[C@H](CO)O[C@H](c4ccccc4)O[C@H]23)cc1	5732590	YNWBDRYJDBJTAV-BYAGJCOOSA-N	512.580	3.658	30	40	KHEB	
CCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)ccc21	100873266	IRMNPPMRLGWCFZ-FVDSYPCUSA-N	525.656	3.607	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	101313134	FMULDZTWOMWFFR-SKKDUOPHSA-N	509.447	3.746	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	102654159	JLLDFYRMMWFVJV-WOOAAIBNSA-N	510.499	3.775	30	40	KHEB	
C=CCOc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952908	OHLQEVWNVNORPJ-HTMWMYCBSA-N	574.634	3.925	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)c1OCC#N	409034709	NVRMBUHDTDXNTM-RNHBDSLOSA-N	629.476	3.704	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	97952966	WCNDOUBUVIDJCX-OAQYLSRUSA-N	534.546	3.995	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102488837	SGKUPVMMFKYDAJ-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1	408987029	UVDJBLPATZYEEN-IBGZPJMESA-N	502.390	3.853	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409087273	BYLHBFDICWMHPF-QVOHLBINSA-N	535.625	3.895	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409199605	IBBRRNWXTHXHEA-JAIQZWGSSA-N	559.394	3.916	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC#N	409292711	UUQKCMLMPIKUPF-UHFFFAOYSA-N	553.154	3.865	30	40	KHEB	
C[C@@H](C[C@H](C)CCCCCCCCC/C=C/C[C@H](O)CCC[C@@H](O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(O)=C1\C(=O)[C@@H]2C[C@@H](O)CN2C1=O	2048392540	MGYSOSIDALEBDU-CRRAHGOLSA-N	770.014	3.732	30	40	KHEB	biogenic
COc1ccc(-c2cc([C@H]3CN4CC[C@H]3C[C@@H]4CNC(=O)Nc3cccc(C#N)c3)n(C)n2)cc1OC	8635918	VSFQFXQXICUZBI-PMOQBDJRSA-N	500.603	3.975	30	40	KHEB	biogenic,in-vitro
CC[C@@H](C)[C@H](NC(=O)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)C(=O)O	70696909	CKUPKSMEYGZKGK-VURYJDNFSA-N	559.700	3.757	30	40	KHEB	biogenic
Cn1c(Sc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCC(C(N)=O)CC3)cc2[N+](=O)[O-])nnc1-c1ccccc1	150449736	SUSKLLFKQUMXIN-OCSSWDANSA-N	665.714	3.782	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)nnc1-c1cc(Br)ccc1O	408543800	QTERFGWJWKJKLL-UHFFFAOYSA-N	529.420	3.520	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408981478	HVKGGAZWAIEEPM-AYTQJLEDSA-N	581.650	3.855	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409288054	CEOSNTBHNUAPFD-UHFFFAOYSA-N	533.335	3.719	30	40	KHEB	
C#CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Cl	409400304	OBFUAHDSQVARLF-JYRVWZFOSA-N	523.723	3.596	30	40	KHEB	
O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1	1531384218	WXIAOCRTTAZHIV-STBIYBPSSA-N	502.958	3.837	30	40	KHEB	
CCc1c(C)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1-c1ccccc1	5956147	JSKLVBDEGWHGLG-PLPYLBSESA-N	584.647	3.883	30	40	KHEB	
Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)S[C@H]5CS(=O)(=O)C[C@H]54)cc3)sc2c1	13142111	VJSXQLSQRFNGLH-FIKOZBQFSA-N	515.638	3.738	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1C#N	408951828	NMFTWUCLJBDHNX-CHEGZEOASA-N	629.670	3.666	30	40	KHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2C)cc1	408954103	PFISIDQZYDGXCG-OBBYMFOESA-N	633.702	3.791	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2F)cc1	408959464	ZUIBHKHRJXTSDW-OCXLSZSESA-N	592.624	3.925	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC#N)c4)c(=O)n32)cc1	409080284	MSCVDTIFEWYUOS-NTWBUQQASA-N	536.613	3.785	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409280138	IOLIXSGSSQAFOX-CQSZACIVSA-N	532.391	3.951	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409356170	FJUNLIKFHWHXAY-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409404211	OQJLAZRCLYXZJH-UHFFFAOYSA-N	532.984	3.845	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccccc1	409410097	YVGROUZMFWOWJL-MFRYECHYSA-N	539.342	3.516	30	40	KHEB	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081804343	ASUBCWATZGNHJS-HSJQUHBMSA-N	533.533	3.883	30	40	KHEB	
COc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(C)c(C#N)c4nc5ccccc5n4c3O)cc2)nc(OC)n1	4647353	MUHBHLOSYSQJGS-CCVNUDIWSA-N	543.565	3.732	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)ccc1OC	8836309	DWXDBCVQDXRBTK-QKJBWNOYSA-N	506.603	3.814	30	40	KHEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	70698097	LXXJBYQKJRJLNP-PZKQBPDJSA-N	514.615	3.858	30	40	KHEB	biogenic
COc1cc(/C=c2\s/c(=C(C#N)\C(O)=N\c3ccccc3F)n(Cc3ccc4c(c3)OCO4)c2=O)cc(OC)c1OC	97981819	JYBXDFFREAVNTQ-AGESXDINSA-N	589.601	3.643	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1OC	101313257	DIIZREWDGNRBOY-HTIDCGSISA-N	553.500	3.927	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	226814656	RGZVFRPPVYEDRK-FYKLLUIBSA-N	547.674	3.559	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC=C)c(OC)c4)c(=O)n32)cc1	408848273	SUBGSTKCZYZCGL-HPFVHPJRSA-N	546.645	3.937	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@@H](C)CC)c(OCC)c2)C(=O)NC1=S	408902188	LPENWZBTABNUTL-IGVUGNCQSA-N	514.385	3.680	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1	408924119	QGUSDOPMCRBOKD-YMSBRDKKSA-N	567.461	3.581	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408948601	KTKXVSQQLZRNPY-FHHGEURRSA-N	683.940	3.565	30	40	KHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1	409405609	OUWHCDHFQPXHIC-AMIJONBRSA-N	503.530	3.721	30	40	KHEB	
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@@H]3c3cccc([N+](=O)[O-])c3)oc12	26842479	DIQJFUJVEWBPTK-HSZRJFAPSA-N	521.526	3.650	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@@H]1c1cccs1	408769752	OLPBAPJKBPCJFE-WSDUQJHMSA-N	717.348	3.971	30	40	KHEB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n21	408954283	PIWYQCFEPYQEPQ-RWTNITNYSA-N	582.476	3.860	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H](S(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	68602704	DPLRVQYYTXSARN-KNQAVFIVSA-N	509.646	3.861	30	40	KHEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1	96022114	UPHBUCVDIAKDET-RMPKJARYSA-N	514.560	3.751	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	100158245	IOBVHZGLYFJMRI-ZKMPZPQNSA-N	539.588	3.837	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102502129	BTIBIDJRYNUXIB-UUALVTFQSA-N	538.641	3.888	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	102594695	GOSHHUMWJSUZEC-YDJIHCHBSA-N	527.426	3.702	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1ccc(Br)cc1	102962259	SDPVXOGETVABNS-FXFSXJFASA-N	517.449	3.742	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)c([N+](=O)[O-])c2)cc1	102985363	VKGDANHSSKUXOU-AFUMVMLFSA-N	544.542	3.793	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408823745	ORYCFBKJWKZTKF-OGRZUZBBSA-N	516.619	3.517	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OC)c1	408958456	VVNSLBZUOYAAHC-GIDJDQATSA-N	591.061	3.656	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)O	409301040	CEOZEUHYYVZIKH-GFCCVEGCSA-N	503.309	3.926	30	40	KHEB	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405432	SRHRXGLISSRKQB-MIDMBNTASA-N	519.506	3.794	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CC(c4nc(-c5cccnc5)no4)C3)C[C@H]1C)C2=O	1547138451	AUFLJUCJKCNOPP-SRGMZFCMSA-N	522.945	3.708	30	40	KHEB	biogenic
COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@]12OC(c1ccc(Cl)cc1)=CC2=O	3956889	FHEXWFBUXUHTOJ-USXZWKKNSA-N	529.328	3.644	30	40	KHEB	
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	97959750	IZZCAWNRTJDGEI-QRKVKSNLSA-N	535.372	3.942	30	40	KHEB	
N#C/C(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1/s/c(=C/c2ccc3c(c2)OCO3)c(=O)n1-c1cccc(C(F)(F)F)c1	150467764	UKLBHTXLLFICCU-RCRCOFLDSA-N	682.702	3.963	30	40	KHEB	
CN1/C(=C/C(=O)CSc2nnc(-c3cccc(S(=O)(=O)N4CCOCC4)c3)o2)C(C)(C)c2ccccc21	3223354	BEQMEOSJTQIPPO-XQNSMLJCSA-N	540.667	3.730	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Cl)cccc1Cl	32634363	BBSQFRKKWAQRQX-BQIFBJFJSA-N	508.449	3.510	30	40	KHEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	79216789	CVXPWHDYRLDSKV-YPZXBBDFSA-N	646.737	3.614	30	40	KHEB	biogenic
CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1	102641223	AFZMTOIIMKKMPY-HSZRJFAPSA-N	574.549	3.758	30	40	KHEB	
CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@@H](C)COC	102961532	OMEIXGBCMPQNKA-VVGOASPTSA-N	516.576	3.997	30	40	KHEB	
CC(C)(C)OC(=O)[C@@H](CCC(=O)ON1C(=O)CCC1=O)NC(=O)OCC1c2ccccc2-c2ccccc21	104916354	TWIOCLGOABQUJM-JOCHJYFZSA-N	522.554	3.623	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1c(Cl)cccc1Cl	408951670	NHFLQEPHAIWRGD-JYOMVNRNSA-N	537.400	3.514	30	40	KHEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@H]3c3ccccn3)n2)c1	36033884	PNPJVFHIFPIQSF-YTLAKBNPSA-N	518.456	3.999	30	40	KHEB	
Oc1ccc(/N=N/c2cccc(Cl)c2)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408726152	QGEXJMRBBIHLPJ-HTJVSNRESA-N	523.985	3.765	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1	408948817	KXMMUDNVRGWFSZ-MIODOHMVSA-N	650.483	3.665	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408959438	ZQUVSLCBLUBHMG-ABYXFGPGSA-N	650.601	3.816	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccc(OCC#N)cc3)c2=O)=N1	408986337	PTWSNUXYNGFGDL-OKGRRGNVSA-N	506.587	3.776	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408988416	QSAXIQHNJQQEND-YMWOEAMWSA-N	551.624	3.847	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	1531238396	MUQRESQWZHAWLZ-JKPUNKBFSA-N	536.770	3.980	30	40	KHEB	
Cc1c(/C=C2\SC(=S)N(CCCc3ccccc3)C2=O)c(N2CCSCC2)n(C)c(=O)c1C#N	2336888	KILOLJRTMDPYAR-QNGOZBTKSA-N	510.710	3.953	30	40	KHEB	
COc1cccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)c1	8834278	MPKIGTSRIYYVAM-RWUVGJFLSA-N	501.611	3.979	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2ccc(C#N)cc2)c2ccccc21	95478483	WUYRRFWDKPOFQJ-HHHXNRCGSA-N	501.510	3.543	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@H](c3ccccc3)[C@H]2C(=O)OC(C)C)cc1	105540677	XCZXVTOPRQWHIW-PZVRXUBASA-N	544.670	3.703	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408946098	IDJSVUXTLJJXIL-IYLMENJESA-N	650.601	3.816	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(Cl)c1Cl	408948103	KDHYQWWMGKHAID-GXFOESRBSA-N	537.400	3.514	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C(C)=O)cc2)o1	408952040	NTIUVBAPDAUWIW-MKWOSOIVSA-N	576.606	3.670	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1	409350211	RESKESMJGQFYPG-NRFANRHFSA-N	504.660	3.704	30	40	KHEB	
O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	409405934	PLJVEDSRNJNXCZ-UHFFFAOYSA-N	547.955	3.745	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3nc2O)[C@@H](O)c2cccc([N+](=O)[O-])c2)cc1	5723938	WZQBTWRGQULAGD-LMTFXULLSA-N	527.946	3.622	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1	8859792	YURGLBDQCXFWBY-QFIPXVFZSA-N	515.404	3.758	30	40	KHEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)cc2)c1	8996360	ZETFODAFQUXXLN-HHHXNRCGSA-N	513.594	3.880	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\CC/C(=N\NS(=O)(=O)c3ccc(C)cc3)[C@H]3CC=CC[C@H]23)cc1	16939733	XNSLJTSWSJBOAC-QVSKVSGFSA-N	500.646	3.648	30	40	KHEB	
Clc1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1	16949132	OSAIWTNDDIDVKX-AFUMVMLFSA-N	504.378	3.558	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	97968760	KJVHHTJHINZKCK-QDBKMMTNSA-N	530.447	3.523	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102891184	PWRVPXHKKHTDKJ-CGOGNACUSA-N	548.573	3.974	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)c(OC)c2)cc1	102931566	GCJLSBCZYJGYOI-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl	104273816	WOHJVCSRUYMERW-VPWNXDJNSA-N	519.197	3.618	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918865	OHPFWUCPFOYCAG-MXUWWNIOSA-N	601.810	3.716	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1	118920389	LNGKSZJQAFXXSV-OMYXEKTKSA-N	553.696	3.988	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OC(C)C	409301626	CWOCRHLVPCGJRG-UHFFFAOYSA-N	502.365	3.943	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9008289	JYJULROTOMEKSB-ZHHPLPSFSA-N	500.617	3.690	30	40	KHEB	
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C	82178568	VLAKUWKCSQBCLQ-YDLJEAQOSA-N	658.682	3.506	30	40	KHEB	
N#CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299652	GOMLQYCHWNIDEA-IEHNHDSGSA-N	508.669	3.661	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315592	SXUDOFQEJDRYGM-LAXHSXAHSA-N	561.701	3.601	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118935036	CHCPHKIHFYDASB-YOSIGKTOSA-N	524.658	3.986	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369060	BLJGUQZIUMWWPS-GDLZYMKVSA-N	598.121	3.812	30	40	KHEB	
C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OCC	408942690	ZYIKLODRTXVAKR-JAIQZWGSSA-N	510.244	3.964	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409046587	RPVVYOVYQMGDNJ-SFKHYTNKSA-N	760.603	3.764	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409084284	XMHCNGJDVVRGHP-LNXFQTKESA-N	642.528	3.879	30	40	KHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c1	3331698	PMVMNGQKASQZGJ-UHFFFAOYSA-N	553.662	3.903	30	40	KHEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br	9157975	JJGBYEMFTQKQDO-NDALVIQVSA-N	510.273	3.922	30	40	KHEB	
COc1ccccc1NC(=O)COc1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1OC	12539091	DTFDKMFCMFFBSL-UHFFFAOYSA-N	517.538	3.825	30	40	KHEB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@@H]14	85643260	GCMGJWLOGKSUGX-ZQFKRBERSA-N	660.845	3.710	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)=O	97939660	GETZHHMQCZEPCL-NFKSOIJDSA-N	545.654	3.920	30	40	KHEB	
COC(=O)[C@H]([C@@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@@H](C(=O)OC)[C@@H]1OC(c2ccc(Cl)cc2)=CC1=O	221834298	NRTKKFRHCRWLTR-UEQSERJNSA-N	531.344	3.890	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)NC1=S	408903718	XIQXJVWHOVJOGG-CXUHLZMHSA-N	532.372	3.758	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408958267	VKBROMSPUVFRLW-KKKOCCAGSA-N	650.601	3.816	30	40	KHEB	
C=CCc1cc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409324130	SHQQIEQBEBOPGR-UHFFFAOYSA-N	527.419	3.985	30	40	KHEB	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCC#N	409398766	CNJXKKGZIHWMHH-LCYFTJDESA-N	507.138	3.584	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	2174083	RRUCMBGWTUFZSI-QPWQWLJXSA-N	569.614	3.986	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OCC#N	2772869	YVWRHRMWBXJXKE-FQEVSTJZSA-N	517.323	3.946	30	40	KHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)s1	9178043	CDXAFKXEJNHOOW-LJQANCHMSA-N	520.449	3.823	30	40	KHEB	
Oc1ccc(I)cc1/C=N\Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1	14920563	AYQVZZJPAHFWJG-HMAPJEAMSA-N	507.380	3.608	30	40	KHEB	
Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1C#N	97963312	MZKFLETYTKBKBC-UHFFFAOYSA-N	525.608	3.521	30	40	KHEB	
CCOCCCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(OCc3ccccc3)cc2)c(=O)n1-c1ccccc1C	103369958	YDEBAORJYPHUTK-HWOIGABWSA-N	553.684	3.832	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=C2\S/C(=N/C)N(C)C2=O)cc1I	408859416	UEGHDMDCGZGWFQ-CPLCJUBRSA-N	539.189	3.528	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OC(C)C	408957711	UENQATRDTPRLDJ-GIDJDQATSA-N	682.512	3.608	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)cc(Br)c2OCC(=O)O)C1=O	409095432	HNSCZHLLVSNESA-VZUCSPMQSA-N	524.130	3.739	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(OC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C1=O	409136845	ZZNVDRQZVZRRHS-VCHYOVAHSA-N	500.349	3.862	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8970484	NLNRETZPVJSCTN-RUZDIDTESA-N	512.578	3.922	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)nc2cc(Cl)ccc2c1=O	14359940	VLTDKYIMRURMHK-UHFFFAOYSA-N	519.048	3.751	30	40	KHEB	
CN(CCO)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])cc1	14360135	GIVGPCSBISJXFG-BUVRLJJBSA-N	503.968	3.924	30	40	KHEB	
O=S(=O)(/N=C(\NCCN/C(=N\S(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	33354772	QEOIRLLYOSSCJN-UHFFFAOYSA-N	546.674	3.837	30	40	KHEB	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)C[C@H]1O	67910846	QTAIHYVDCKOYHV-VQAWRECSSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	101314844	ARNZWYMUBUDRSP-LEKFARAHSA-N	547.674	3.872	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	107810047	FOJLNDBOKGLCRB-MRXNPFEDSA-N	510.576	3.911	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408946335	IOEWJZUUZYCQGA-ZSJKCPIUSA-N	611.514	3.979	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408987532	QJRDKCNBFSPZIH-JQTKYWOZSA-N	581.650	3.855	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)N=C1N=CNN1[C@H]3c1ccc(O)c(Cl)c1)C2=O	604404425	NEBRIRQHMDSBRH-MVCKLYROSA-N	543.363	3.853	30	40	KHEB	biogenic
CC(C)CN(CC(C)C)c1ccc([N+](=O)[O-])cc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(N)=O)CC1	100084568	AQDAIOQDXBHKLK-WKULSOCRSA-N	603.702	3.953	30	40	KHEB	
CCOc1ccccc1/N=C1\SCC(C)(C)N1C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	103028589	IMFKVFYOHXLVIG-BZZOAKBMSA-N	503.646	3.762	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	408957590	TYSLOPPRDINHFI-SWRZSAMHSA-N	593.593	3.684	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	409073237	GGVDUZUWMGJTND-UHFFFAOYSA-N	548.386	3.809	30	40	KHEB	
C=CCc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(OC)c1OS(=O)(=O)c1ccc(Cl)cc1	409076318	ANLQLBDUHNVXKG-XDHOZWIPSA-N	506.989	3.951	30	40	KHEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Cl)c1OCC#N	409399763	LOEIYYVISRHZEC-JYRVWZFOSA-N	538.738	3.876	30	40	KHEB	
CCN(CC)C1([C@H](F)C(F)(F)F)OCC2(CO1)COC([C@H](F)C(F)(F)F)(N(CC)CC)OC2	1591411	YFYFUZYQVVVQBT-XQUQETMSSA-N	502.443	3.858	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	9041710	ORLLATKIKYWREX-SBXHHDGASA-N	506.555	3.594	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccc(C(=O)OC)cc1	9070687	PRDXFGDHCTWQQQ-AYWGPLOBSA-N	506.555	3.992	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264056	ULDAMJJBHLCUFS-HSZRJFAPSA-N	500.617	3.846	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97951770	MTVWOTLAPOQSOQ-VWLOTQADSA-N	536.581	3.759	30	40	KHEB	
O=C1Nc2ccc(Br)cc2/C1=N\Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	102983536	JPFDXBOHKKDJNS-UHFFFAOYSA-N	516.333	3.926	30	40	KHEB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)C[C@H]1O	253388380	QTAIHYVDCKOYHV-HXNKQGDNSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408818367	PNCAADSDHCFKAW-ZSJKCPIUSA-N	627.115	3.888	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	409320392	CZDCKIAFYPZWPA-UHFFFAOYSA-N	581.221	3.919	30	40	KHEB	
C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409403381	LJPYGBYWNVQFMC-UHFFFAOYSA-N	538.604	3.920	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1Cl	8384862	AFMXDDCNQLKCJN-MUFRIFMGSA-N	574.469	3.885	30	40	KHEB	
C=CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9324596	AEZJEJOKASGYDO-YCRBRLKKSA-N	503.599	3.536	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	19997580	QAEJNUJFMJUUPS-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
N#CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299662	GOMLQYCHWNIDEA-KPTISMGKSA-N	508.669	3.661	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	224278078	WZKBDDDRWQOGKH-UHFFFAOYSA-N	566.683	3.685	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408565735	MBUCMDSUZBZZGQ-AYEZKCMBSA-N	512.360	3.524	30	40	KHEB	
C=CCc1ccccc1OCCOc1c(I)cc(/C=N/NC(=S)NC)cc1OC	408972880	WOKMWTRKLLHSMN-ZVHZXABRSA-N	525.412	3.914	30	40	KHEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC(=O)O	409041258	ZYNFVHBVKWAMEW-FPQMYIDKSA-N	532.150	3.867	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1ccc(C(=O)OC)cc1	8987951	OJNSIHQEMZVUCY-UVDRRRQGSA-N	504.587	3.583	30	40	KHEB	
CCCCCCCCN1C(=O)/C(=C/c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	97946532	VZJDTSLEIZEPLJ-QOCHGBHMSA-N	543.759	3.679	30	40	KHEB	
Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3)cc2)cs1	104145082	VVEHNEVPAKMJLS-JLPGSUDCSA-N	537.685	3.628	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408947622	JKALLSIRHVWXFK-CBYYHRJHSA-N	581.488	3.970	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	408950679	MMGIOAZBFBPGLR-MQSIPVOJSA-N	593.593	3.684	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409047489	UNIHLWBJBOAXPF-YJADQXIJSA-N	616.477	3.976	30	40	KHEB	
C=CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	9324597	AEZJEJOKASGYDO-QAMYEIQESA-N	503.599	3.536	30	40	KHEB	
Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	97980876	JOBGBYZYPBRSGX-LGJNPRDNSA-N	571.487	3.968	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2cc(N/N=C(\C(C)=O)C(=O)Nc3ccc(C)cc3)ccc2OC)cc1	102949409	NRLMCTVSOAREPK-ZZIIXHQDSA-N	510.572	3.809	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(C)cc1	113830544	CWZFWGBQWNWNOD-VUTHCHCSSA-N	531.617	3.681	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1	409405144	MRACGICWIKEUKY-YKTUVVHCSA-N	589.361	3.597	30	40	KHEB	
O=C(CCN(/N=C/c1cc2c(cc1Cl)OCO2)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	1461815	XMYQIRLQMAGYAY-VULFUBBASA-N	517.007	3.693	30	40	KHEB	
O=C(/N=C1\N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	3168297	FJJDHBQNYREEEI-NFFVHWSESA-N	575.872	3.968	30	40	KHEB	
CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	102974330	CSXYRGXALRAJHI-BYHPHFLXSA-N	574.500	3.922	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)c3ccc(C)cc3)=C(C(=O)OCC)C2=O)cc1OC	409008374	XNVXIIIZIVDILQ-STZFKDTASA-N	525.579	3.807	30	40	KHEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	409032133	IZLADXGULFIMCM-QTTRZTASSA-N	546.645	3.606	30	40	KHEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1	409123824	FAGIWIUWXXQUQL-CQSZACIVSA-N	506.784	3.775	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409291863	RIEACZUOLSOOOB-VIFPVBQESA-N	509.700	3.763	30	40	KHEB	
C#CCOc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409409831	XOVPAIKXGSAHLI-GVAFMPQTSA-N	522.193	3.763	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	9185048	OTTFCWBFYDFYFJ-CZNAVJSXSA-N	506.599	3.794	30	40	KHEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1sc2c(c1C(=O)OC)CCCC2	12590585	FDRUKTFHTQKWPU-UHFFFAOYSA-N	523.644	3.715	30	40	KHEB	
COc1cccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)c1OC	70687483	ZVTQKMMWAIIGFJ-RWVXJLHGSA-N	542.717	3.755	30	40	KHEB	biogenic
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047165	FIBBFSUSZVPXDG-WJOKGBTCSA-N	547.652	3.687	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319353	ZBTNMCCXLYGVAW-CMIOCKJXSA-N	501.674	3.694	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(I)cc1	103723737	QMVXZEPWPNVWOA-UHFFFAOYSA-N	593.447	3.747	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OC(=O)c1ccccc1	408892571	CPYDYYNQYUJXMK-OEAKJJBVSA-N	536.347	3.831	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc2c(c1)OCO2	408956579	RMYSYIBUJLEBCV-WOUTZFJCSA-N	662.696	3.914	30	40	KHEB	
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O	409310880	CJRNQINGTOQRFX-UHFFFAOYSA-N	528.363	3.861	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1I	8444731	YQXCILKUKZNZHM-OQLLNIDSSA-N	628.160	3.583	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C(F)(F)F)cc1OC	32505126	MLTNOINWOYFYDE-FOFBWMLKSA-N	514.547	3.567	30	40	KHEB	
CCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982143	PBNWSTCJAXZWLW-YMVPSHTBSA-N	548.662	3.607	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2cc(OC)ccc2OC)nc1C	102691712	NIMINMSPHOFTKG-NHFXJNLRSA-N	524.551	3.890	30	40	KHEB	
CC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(C)cc3)N(CCCN3CCOCC3)C2=O)cc1	102961694	FYYPJFKQBDMVKV-VDZPOYGUSA-N	508.644	3.880	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408824757	JFTSBGYLJGUWKH-DLBLZJNESA-N	538.025	3.753	30	40	KHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)c1	408957749	UGURMRKUXMCXDJ-NRRGTXEDSA-N	606.632	3.644	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1Br	409217156	SQXCRDLBBYCDLX-LICLKQGHSA-N	551.166	3.894	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OC	1531311812	FNMKFWSRSCXHMY-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCCC2)cc1	730319	WVTBBLXWBHEHAT-JOCHJYFZSA-N	509.609	3.706	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	9242488	IGBVCBWAPGHPDI-QAMYEIQESA-N	505.615	3.760	30	40	KHEB	
CCN(CC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cc([N+](=O)[O-])ccc2N2CCCC2)C1	103764064	CLYIQWLKZRQSLB-CLCAUBNZSA-N	601.686	3.818	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)cc1	408921196	ANTASEURDOOZKV-DBXPASCUSA-N	539.613	3.862	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(I)c1	409292456	TYFWEMGZPQZELY-UHFFFAOYSA-N	570.181	3.760	30	40	KHEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(Br)c1OCC(N)=O	409337501	VRZHYVGTBITKRG-POLLKESBSA-N	511.423	3.544	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409409120	SUOZJDLNKBTBKA-MWDDYTRKSA-N	570.234	3.693	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cc(OC)ccc1OC	9274514	MCBRUKFSKKQPEC-ZZIWUOEGSA-N	527.618	3.589	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCc1ccccc1F	97964471	XASXODNFBIFHLK-XSBGCYDXSA-N	528.587	3.763	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	101306365	PADKAVBMNMTCPW-LDSPSNANSA-N	533.647	3.563	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCC(=O)O	103859561	MQJVDLMUHRFSGT-WOJGMQOQSA-N	529.343	3.706	30	40	KHEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@H]1O	118921686	SQFPENBTEPXXCZ-QFPKBOKBSA-N	637.814	3.894	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	409352593	ZZTPWSWKOQIYLR-UHFFFAOYSA-N	527.247	3.751	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	644163791	HEQJUHLPFNQGJM-UODIDJSMSA-N	578.799	3.639	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	33677422	SROYQCYNOFMBEA-INIZCTEOSA-N	510.576	3.911	30	40	KHEB	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1O	95100317	NOGNAXHAXAJNDP-ABRLLLAPSA-N	640.283	3.593	30	40	KHEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	97953984	WDVOFVVUHHPTOJ-MHZLTWQESA-N	536.625	3.937	30	40	KHEB	
Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1	102368252	JWAATJJQLXGSRI-IUKMQXEJSA-N	523.586	3.834	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408817157	MUTMYSCMDLAJOJ-PNZYDNNZSA-N	627.513	3.599	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C(C)=O)c2)c1C	408945351	HKKGXCQBTCYVMR-MHIZIFRVSA-N	603.676	3.817	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C1=O	409136042	WCZJGDQYRBYMKA-LICLKQGHSA-N	535.294	3.866	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409320460	AZMPWJOREHENCG-UHFFFAOYSA-N	527.419	3.621	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8452290	XXWLPTLHQRDHNE-KMBIYUNPSA-N	534.634	3.689	30	40	KHEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nnc(C)s3)Nc3nc(C)cc(C)n3)c2c1	18063617	IJAKSHKKLPYRTQ-UHFFFAOYSA-N	510.649	3.662	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634362	BBSQFRKKWAQRQX-HIRQAHROSA-N	508.449	3.510	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=S)NC2=O)cc1I	100068802	TXBNKEYDLCKYOO-UXBLZVDNSA-N	529.162	3.949	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC	101310438	ZAYJKPYZRYJXPB-CZNAVJSXSA-N	522.598	3.795	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)c1	102962557	RQGKTTHQKOMGCL-MONKAWABSA-N	512.613	3.690	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109128229	ZRTITDPAMOAOOO-IBGZPJMESA-N	536.441	3.974	30	40	KHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939888	UPAFNPWZHRWNPY-HXUWFJFHSA-N	555.628	3.733	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1OC	408947526	QHDGITBCFQWCJU-VVOOWDFBSA-N	664.905	3.695	30	40	KHEB	
CC(=O)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409284039	KLFKXGOCHRFBQI-UHFFFAOYSA-N	524.125	3.946	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409299452	QIWMJCOEDVWNBR-GFCCVEGCSA-N	503.309	3.925	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1O	16195023	JPOBIDPBVBCJPW-JCMHNJIXSA-N	509.584	3.641	30	40	KHEB	
Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3[C@@H](C#N)S(=O)(=O)c3ccccc3)CC2)cc1C	97982690	HJZFOYBJFBGOCU-AREMUKBSSA-N	561.689	3.796	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	100255037	CREBSDVRLFLSSE-DEOSSOPVSA-N	537.569	3.595	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	110339153	CIFBEQSGLGQDBM-LJQANCHMSA-N	535.548	3.686	30	40	KHEB	
C=CCOc1ccc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408958753	WPODCLZFORZQPA-MCRYNVSCSA-N	603.470	3.534	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	1423010	JYEVLAIIFGOVMB-RTOPAQNCSA-N	527.595	3.708	30	40	KHEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24192922	UJGKNJVGIYHVAL-NDEPHWFRSA-N	524.017	3.551	30	40	KHEB	
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697277	JLJKKFQQVJVIEC-OJALRZSPSA-N	573.731	3.516	30	40	KHEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]c2ccccc12	70698104	YFPKYHHHAXMGJY-IJZXEKKASA-N	604.744	3.953	30	40	KHEB	biogenic
CC(C)(O)/C=C\C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	263603313	NISPVUDLMHQFRQ-ZOMKYSHPSA-N	514.659	3.619	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C(=O)NC1=S	408902124	KKMGCNASTKZBHC-LICLKQGHSA-N	592.411	3.780	30	40	KHEB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC#N	408958775	WSOISORXLOJAJD-VVNKCDPRSA-N	612.502	3.869	30	40	KHEB	
COC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409038668	QAHMGWQMBQBSFY-IOMHPIHLSA-N	502.124	3.557	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409321692	GYUYYJICEPLXLF-INIZCTEOSA-N	602.442	3.709	30	40	KHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1ccc(Br)cc1	15911273	SDPVXOGETVABNS-HZYJKNPPSA-N	517.449	3.742	30	40	KHEB	
O=C(O)[C@@H](CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F	98001577	PONCGVRGQGMXEF-RXMQYKEDSA-N	538.232	3.508	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408769007	KWXZNHMHVCOGJB-CNSVBDKNSA-N	573.490	3.643	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC	408958119	VHLNJTRHRGTYEK-IUEPJTOMSA-N	581.453	3.913	30	40	KHEB	
C=CCOc1ccc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408958752	WPODCLZFORZQPA-FSQDEPJESA-N	603.470	3.534	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409012426	HZQCLJCVOOJEAA-NTWBUQQASA-N	578.687	3.656	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409040919	IRWYYBNPTYEAIZ-NTWBUQQASA-N	508.599	3.964	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(Br)c(O)c(Br)c2)C1=O	409078811	DDBGPYVKEMBNFK-XFFZJAGNSA-N	505.184	3.875	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409281758	OCEVDTLMPZUPMN-GFCCVEGCSA-N	533.335	3.762	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8900094	KEMOXFCRKIMBFX-NXLSWJSLSA-N	506.555	3.594	30	40	KHEB	
COc1ccccc1[C@@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCCN1CCOCC1	20219375	CIHRJUDRIIIIKQ-XMMPIXPASA-N	506.555	3.751	30	40	KHEB	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697275	JLJKKFQQVJVIEC-CHZIWNNVSA-N	573.731	3.516	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972799	CIJCTINCMYQCQH-JQBIEYAESA-N	538.445	3.661	30	40	KHEB	
Oc1ccc2c3c1O[C@@H]1C(=NN=C4CC[C@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	254143307	GSYDZKZBXPTRGD-XVFJDZLJSA-N	678.830	3.723	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408815136	QKAXLNSJTZMCAI-RNHBDSLOSA-N	508.571	3.511	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(OCC#N)ccc5ccccc45)c(=O)n32)cc1OCC	408953580	WRYYDKCIYVTDJT-GSJFZTJBSA-N	569.639	3.871	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)c(OC)c1	408976966	HHIBGMWAOPNGJE-ASZNLBCTSA-N	566.639	3.793	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1OCC	409020457	POSKGUJCWNHZLD-PILJQMSFSA-N	529.352	3.690	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OCC	409397928	ADALZIKZEDRTEC-YBEGLDIGSA-N	552.321	3.727	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	8444883	LKJOPRLLMTZJBQ-CSJROMOCSA-N	530.646	3.942	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)s1	223259034	RKYFIZOKAIKNIY-UHFFFAOYSA-N	535.629	3.875	30	40	KHEB	
C=C(C)COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	230469725	DPDHWSSLKFVVCA-JOCHJYFZSA-N	515.566	3.647	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409284829	MEPFKDXHDHPRNJ-VIFPVBQESA-N	509.700	3.763	30	40	KHEB	
COC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409291514	CWNLSARVUBJJDQ-UHFFFAOYSA-N	533.335	3.633	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409298840	PPYZHSWHUNPJLE-GFCCVEGCSA-N	533.335	3.597	30	40	KHEB	
COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@H](C(C)(C)O)[C@]3(C)CCC(=O)O	2332242375	KTIJRVDYKHAWSI-VJLIXQJESA-N	522.635	3.664	30	40	KHEB	
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/n1c(=O)c(C(C)(C)C)nn2cnnc12	15230839	JMUTWARWIQLOCS-RPPGKUMJSA-N	509.364	3.756	30	40	KHEB	
N#C/C(C(=O)c1ccccc1)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2	97981816	MCQBXROTARMTSP-VYPOTTHOSA-N	532.524	3.674	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S	408901649	AAQKURKPZKZUJI-CXUHLZMHSA-N	552.365	3.831	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408994098	FRCCWNYDYWHAPX-KMBIYUNPSA-N	564.660	3.648	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccc2ccccc12	409145143	MVMIDDMZBAHBPW-OGRZUZBBSA-N	509.587	3.854	30	40	KHEB	
CN1/C(=C\C(=O)COC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21	102778478	KCLJEQVZHAQPPG-PZLPMSIKSA-N	503.020	3.917	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCC)c2ccccc12	408947426	JGQFJZXOHFQGFX-DTGKKMCQSA-N	562.623	3.759	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409001008	ZSVGEEKJZQEYHL-OWXSRONMSA-N	534.634	3.640	30	40	KHEB	
N#Cc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(/C=N/N4C(=O)[C@H]5[C@H]6C=C[C@@H](C6)[C@H]5C4=O)(c4ccccc43)[C@@H]2C1=O	409038010	ZGADZLIWDZCKJV-JSPZJDKTSA-N	564.601	3.902	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C	8895897	ZDVVWTFWTMTQPP-RUZDIDTESA-N	523.630	3.842	30	40	KHEB	
CCOc1cc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)cc(OCC)c1OCC	66136512	PXPVCCOREPIHGV-UHFFFAOYSA-N	561.657	3.929	30	40	KHEB	
CC(=O)OCC(COC(C)=O)c1c(OC(C)=O)c(OC(C)=O)c2c(c1OC(C)=O)C(=O)C(OC(C)=O)=C1C(C)(C)[C@H](OC(C)=O)CC[C@@]12C	95101033	YOWVHMRKWREXPA-GRMGDBHTSA-N	688.679	3.695	30	40	KHEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCc1ccccc1	104048682	HODGDSHTXOUQDO-LGTXBLIGSA-N	562.662	3.740	30	40	KHEB	
CN(/N=C/c1cc2c(cc1Br)OCO2)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	113830621	HNQFDOLUGVSQMG-ZVHZXABRSA-N	502.417	3.814	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Br)c1	408939345	BETREFQMKAHXTR-BGINGSEISA-N	636.887	3.525	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408951726	NIRBBOQOJQMFJC-RGDPDCODSA-N	775.391	3.516	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1	9307533	JGWLWVJDHIZQML-NPSPNJCMSA-N	517.405	3.966	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	70692162	FIAPYSZTDXLPJR-ZNRCXUDMSA-N	536.669	3.853	30	40	KHEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc(Oc3ccccc3)c2)cc1	102429884	OMEMLLGNUBXMSD-ONQGDUAMSA-N	513.594	3.814	30	40	KHEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	140981533	YPMHCASPTUZHRG-ZULDAHANSA-N	502.991	3.623	30	40	KHEB	in-vitro
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408945917	HWAMKHWARXNSBP-GCKFMUFSSA-N	603.470	3.534	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946187	IFMLXVITHXAYJR-BYBGFGDRSA-N	683.940	3.565	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408991505	XWFHZSHXSNLZAK-CLNXTWJPSA-N	580.662	3.965	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1811444	QXRHLMSOVRPNPI-CVGPFBNFSA-N	508.983	3.543	30	40	KHEB	
CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8743219	QFCAESWJMYPWEK-CJJGVWJISA-N	520.626	3.899	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	100162456	WGOPQQCJAMKCNL-ZKMPZPQNSA-N	557.578	3.976	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102881625	MUDLMOQOFJLZEE-SJKYFALESA-N	545.430	3.860	30	40	KHEB	
Cc1ccc(-n2c(=O)/c(=C\c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)s/c2=C(/C#N)C(=O)NCCN2CCOCC2)cc1C	150471383	KVAYAAULXHOPFY-LREVOSPRSA-N	665.219	3.973	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	408770075	SJSDRTWBXSKDIE-PLQXQRLBSA-N	597.487	3.590	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(Br)ccc2OCC(=O)O)C1=O	409051095	ITKMEFFXBSONGC-BOPFTXTBSA-N	532.368	3.774	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409404348	KPEFKCSZVGVJPT-WWLNLUSPSA-N	524.371	3.616	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)N1CCOCC1	1531269809	KYERCSZIPSBEBC-PYWPZVNCSA-N	557.445	3.801	30	40	KHEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3c(F)cccc3F)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222398	KJCYBDLJIFGKDP-VEGUFWICSA-N	531.625	3.571	30	40	KHEB	biogenic,in-vitro
O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	100326763	FVOXFTHRAPWGQI-ZJOUEHCJSA-N	581.938	3.840	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@@H](C)[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	100898901	ALLWPCYJUTZQBK-PGHJWTGJSA-N	587.710	3.778	30	40	KHEB	in-vitro
COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OC1=N[C@@H]2[C@@H](C(=O)N(C)C(=O)N2C)N1C	1101570	ARJBPJRGMOTCAN-SVBPBHIXSA-N	590.677	3.994	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20102048	AVXYFTBKULFSFX-DEOSSOPVSA-N	512.603	3.950	30	40	KHEB	
COc1ccc(CN2C(=O)/C(=C/Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c3ccccc3C2=O)cc1	97980547	BTIKOGHNYLPVCP-KOEQRZSOSA-N	530.606	3.801	30	40	KHEB	
N#C/C(C(=O)Nc1cccc(Cl)c1)=c1/s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	100988661	DUXVBMDIXJMESV-FYCHNGQMSA-N	502.939	3.602	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257198643	FFCDTGWYWBXBEK-XBYZBCGOSA-N	638.802	3.900	30	40	KHEB	
COC(=O)COc1c(I)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408798297	VYINIHBFEDOYPS-FQEVSTJZSA-N	575.355	3.593	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1Oc1ccc([N+](=O)[O-])cn1	409402339	DWTIEWSWFXCLBG-OGCKGYDTSA-N	513.304	3.694	30	40	KHEB	
COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)cc3)c2=O)c1	12273825	VQSQFPFHMIYLBF-MJHDJXAISA-N	511.603	3.675	30	40	KHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@@H](c2cccs2)N2CCOCC2)c1	13013544	VTBFQBPKPLGSNS-DEOSSOPVSA-N	511.669	3.933	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	35361905	CHCPHKIHFYDASB-SNVRUZAUSA-N	524.658	3.986	30	40	KHEB	
Cc1nc(-c2ccc(/N=C\c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3C)cc2)cs1	104145077	KYDDIGKIEKRRDQ-XYGWBWBKSA-N	551.712	3.936	30	40	KHEB	
COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@@H](SC(=S)N4CCOCC4)C3=O)cc2)c(OC)c1OC	113563983	FRIJRWSUVKGKNX-MOVYNIQHSA-N	556.662	3.591	30	40	KHEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223018311	YSFHOLYXIIQUKL-MUUNZHRXSA-N	533.694	3.860	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257198642	FFCDTGWYWBXBEK-USAXVVLFSA-N	638.802	3.900	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCC)c(OCC)c1	408947654	JLFXBYOTKGDUTC-QERSVGBZSA-N	635.512	3.767	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc1OC	409204737	JUAVGWUNYVXJIS-HMHNVIDESA-N	529.352	3.690	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409333131	NKXMAASAVUARPE-UHFFFAOYSA-N	592.834	3.793	30	40	KHEB	
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1	409337135	XNTDVLFGXASCEF-AQIZGWBQSA-N	514.559	3.791	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118921221	XBTXBBSBVZSQOF-LAEISIPBSA-N	603.716	3.656	30	40	KHEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223078357	WISMFQVKQKJGIS-GDLZYMKVSA-N	612.148	3.682	30	40	KHEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223078425	WISMFQVKQKJGIS-LJAQVGFWSA-N	612.148	3.682	30	40	KHEB	
Cc1cc(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(I)c3)C2=O)ccc1Br	408757368	YZBHANFDPBFJEJ-NTEUORMPSA-N	566.149	3.931	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(C(C)(C)C)cc1	408953028	OLHVMDNYJYJYCI-MBRLKINZSA-N	524.618	3.505	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(N4CCCS4(=O)=O)c3)C[C@H]1C)C2=O	524731713	IKXHDIYKGNPEMT-PWECECGKSA-N	533.002	3.816	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)c(OC)c4)c(=O)n32)cc1	2049349	YBKJHTHALWBFRK-ZDQFFALBSA-N	504.608	3.680	30	40	KHEB	
C=CCn1c(SCc2nc(CC(=O)Nc3ccccc3OC)no2)nc2sc3c(c2c1=O)CCC3	3390867	VJZIWSCKPOHGTR-UHFFFAOYSA-N	509.613	3.998	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@@H]1c1ccc(C(C)(C)C)cc1	16742203	CYEGMMIRGDEFJX-DEOSSOPVSA-N	527.687	3.764	30	40	KHEB	
COCCn1c(=O)/c(=C\c2ccc(-c3ccccc3C(=O)OC)o2)s/c1=C(C#N)\C(O)=N\c1cccc(C)c1	97981847	TYPRQWLSPIKECH-VVZDOHCZSA-N	543.601	3.703	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C	102894790	JPJYKEIPYNLWRM-YDJIHCHBSA-N	522.535	3.644	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OCC)C2=O)cc1I	205682345	QWTAQXWQFDVYPT-MDWZMJQESA-N	597.168	3.507	30	40	KHEB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@@H](C)C(=O)O)[C@]12C	257649847	YCXUCEXEMJPDRZ-HTBCGIEHSA-N	572.695	3.881	30	40	KHEB	endogenous,in-man
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OCC#N	408783163	LPRCPEXPKQLXTJ-RIYZIHGNSA-N	537.697	3.522	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(C)N=2	408928003	UDRIKEGEUPSIFH-OXWVMCNISA-N	538.625	3.972	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc(I)c1OCC(N)=O	409217722	APJNZGLMBSMBNH-UHFFFAOYSA-N	564.420	3.987	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	102512848	GSSHGSIXKQOOQK-SBXHHDGASA-N	509.559	3.528	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	102518180	MHOKACYDRQECBN-SBXHHDGASA-N	512.603	3.793	30	40	KHEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@@H]12	118917043	FDZGGUZEWBKPAY-SVCROUPWSA-N	574.711	3.578	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918666	ZBWAKFNKDRNXJH-YNDDVUJBSA-N	548.680	3.989	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408822919	CPIQDNZOCWCEGI-NLZIUFDSSA-N	628.488	3.732	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)c1	408951693	UVSSCLZZOCHIJX-QCHPHUCNSA-N	510.999	3.635	30	40	KHEB	
C=CCc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409284736	VTFCAJKRNMOZFH-UHFFFAOYSA-N	513.392	3.766	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@H](C)C(=O)O	409305240	MINJJWOKNNOEJK-SNVBAGLBSA-N	586.180	3.815	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1	409319242	CNJLVSGEGIDVFF-CYBMUJFWSA-N	518.364	3.863	30	40	KHEB	
CCOc1cc(Br)cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)c1O	6089702	HUODSRLGZFVIOJ-ZVHZXABRSA-N	514.384	3.765	30	40	KHEB	
CCOC(=O)N1CCc2c(c(-c3ccc(S(=O)(=O)N(C)C)cc3)n3c(nc4ccccc43)c2C#N)C1	6144075	ZEZIJOWGAMOZEE-UHFFFAOYSA-N	503.584	3.791	30	40	KHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9209974	QVRDZMNQKDTJRV-XMMPIXPASA-N	509.559	3.683	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9361335	NUJNLHKDCSXRBZ-GKVSMKOHSA-N	503.555	3.979	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Cl)c(Cl)c1	408948613	KTYUVMAXQYVELF-OKFFUVHGSA-N	537.400	3.514	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](C)NC(=O)c1ccccc1Cl	409366236	ZVYQBXRMKBGIBQ-SFHVURJKSA-N	569.087	3.812	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC(=O)N1CCOCC1	1531339392	MDFSFKZQFGZMHA-VSWHYLHOSA-N	527.419	3.792	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1	2174060	AHCKGQCFYJWKRE-HCWVEKLQSA-N	539.588	3.977	30	40	KHEB	
CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCN(C)C)cc1	16806239	PGLUDVPFLDPUAU-VWLOTQADSA-N	525.671	3.564	30	40	KHEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2[C@@H](C1=O)C(=C1C(=O)c3ccccc3C1=O)N[C@H]2c1ccccn1	100326816	TUMAUVZWNBAIHN-NSHGMRRFSA-N	567.911	3.779	30	40	KHEB	
O=C(CSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1)N1CCOCC1	100473188	SFGAGVQZFZIKOD-MFKUBSTISA-N	527.628	3.743	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OC	408828419	DXBCNGFMPDFLOH-ZMIGGIFCSA-N	518.635	3.852	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C1=O	409136297	SHCQDWOPLNQKAW-LDADJPATSA-N	547.349	3.786	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1cccc(F)c1	409354711	BJURZMJGNUVEDA-UHFFFAOYSA-N	558.307	3.746	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390142	SNGNNRGIEQZOEG-QQYUXEJHSA-N	564.063	3.752	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1OC	8858444	KTDZGXHLJUJJGY-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
CCCOc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(OCCC)c1	12311329	LOYWVTYAUUVONE-XIEYBQDHSA-N	520.677	3.606	30	40	KHEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccs1	70692201	IEGANGRNVGDASB-BEPFFVSASA-N	555.693	3.699	30	40	KHEB	biogenic
CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(Cc4ccc(C)cc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	97947518	AGPMDNFTFHCRGQ-HMAPJEAMSA-N	551.694	3.554	30	40	KHEB	
CCCSc1ncc(Br)c(C(=O)N[C@@H](CCSC)C(=O)O/N=C(\N)c2cccs2)n1	97947522	IQQSMVBDLCJPLL-LBPRGKRZSA-N	532.511	3.518	30	40	KHEB	
O=[N+]([O-])c1cc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)ccc1N1CCCC1	100473141	CVSNDMKAOKPZRI-NHFJDJAPSA-N	527.647	3.957	30	40	KHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317823	VLDRQWYXZGBSPU-QNWGQDPCSA-N	526.421	3.525	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223510290	QPSNVTAREPFPKH-NDEPHWFRSA-N	535.666	3.529	30	40	KHEB	
CC/N=C1\S/C(=C\c2cc(I)cc(I)c2O)C(=O)N1CC	408853555	PKHKPZZAYDMESG-AJEADFGNSA-N	528.153	3.914	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)C(C(=O)OC)=C1C	409185725	PCIPSBXUJQKYER-BOPFTXTBSA-N	518.353	3.700	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1I	409237939	KKGCEAZBODAHIA-GXDHUFHOSA-N	583.185	3.981	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1C	409408776	ZHWQEGWYUDHFRF-FLBGIQCYSA-N	538.398	3.925	30	40	KHEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1)N1CCOCC1	3273014	XAWIRPIDISBIIU-YZSQISJMSA-N	552.707	3.942	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	107631039	IYHFQSJWBJOHST-HSZRJFAPSA-N	517.611	3.820	30	40	KHEB	
C/C(=C/c1csc(CN)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1	143389735	PFJFPBDHCFMQPN-FIGSVZKLSA-N	522.708	3.628	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409284192	UGMXQOZSVKYCOZ-UHFFFAOYSA-N	547.362	3.852	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc(-n4ccnc4)c(C(N)=O)c3)C[C@H]1C)C2=O	604404420	MYZCAKAFMJMZPO-SRGMZFCMSA-N	522.945	3.561	30	40	KHEB	biogenic
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(OCC)cc3)n(-c3ccccc3)c2=O)cc1	2390064	PNILGGGYPCGMCT-VGFZMYFXSA-N	511.603	3.838	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	2806169	FALGEIBFCJKPKU-RFVSGWPVSA-N	503.617	3.613	30	40	KHEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C\c3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCCCCC3)n2)cc1	8872904	ZSRVQCVDWWNBOJ-CFRMEGHHSA-N	521.494	3.987	30	40	KHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103098723	YJCALQTZHULNOY-UHFFFAOYSA-N	537.619	3.526	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118921754	VYRFMNAIRGMYOQ-UXMNPLTGSA-N	569.655	3.894	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253534103	ZBWAKFNKDRNXJH-GPKDFZOWSA-N	548.680	3.989	30	40	KHEB	biogenic
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)NC1=S	408902929	SHKINDSAOJVHNV-GZTJUZNOSA-N	544.427	3.678	30	40	KHEB	
CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(I)c1OCC#N	408984460	RJYVRSIFFYYWTQ-BOPFTXTBSA-N	545.333	3.821	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](c3ccccc3)O[C@@H]3[C@H](CO)O[C@H](c4ccccc4)O[C@@H]23)cc1	5732595	YNWBDRYJDBJTAV-YECVLQETSA-N	512.580	3.658	30	40	KHEB	
COC(=O)C1=C(C)[C@](C(=O)OC)(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccccc1	16606313	JLJMWRZZYOZNDH-OSYJHYBZSA-N	523.502	3.727	30	40	KHEB	
N#C[C@H](C(=O)NCCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	97951113	OUHJRWAOFBKJRQ-DEOSSOPVSA-N	534.620	3.647	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Br)cc1OCC(=O)O	100927237	KJJKWJOUAUJWQE-SYNHURBPSA-N	521.345	3.853	30	40	KHEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](OC(C)=O)C[C@@]12C	252671048	MNDGNVYXIHWJOQ-YDRXVXRKSA-N	518.578	3.560	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408984819	MYXZTKMVPCMMLO-OINPTKSXSA-N	611.676	3.864	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OCC)c([N+](=O)[O-])c1	1531245058	MPMKZKXCAOGNFH-BRJLIKDPSA-N	547.362	3.852	30	40	KHEB	
Cc1c(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C	3317731	UVCNVCNNGDIWKZ-UHFFFAOYSA-N	528.619	3.848	30	40	KHEB	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692326	UHPBLLBHBKEUSD-DZHNWHCXSA-N	545.721	3.947	30	40	KHEB	biogenic
CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982154	CZJYEBFMSCUQTL-LQUAGZSJSA-N	551.090	3.731	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1OC	101316165	FQMYCGLDDSLEAU-FQCZDGKXSA-N	559.891	3.964	30	40	KHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OC)c1OCc1ccc(Br)cc1	408598397	ZUGFWOPTWUXVFH-VCHYOVAHSA-N	501.333	3.743	30	40	KHEB	
CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NS(=O)(=O)c2ccccc2)nnc1-c1ccncc1	409191692	KVCQYMDBYDUZED-BUVRLJJBSA-N	509.573	3.732	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531303610	NALQBSGQLGHUEL-JZNDDVEWSA-N	572.416	3.701	30	40	KHEB	
C#CCNC(=O)[C@H](CO)NC(=O)[C@H](CCCCN(CC)CC)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)c1ccc(Oc2ccccc2)cc1)C1CCCC1)[C@@H](C)CC	2048464844	HEDLPSLAOJYDMT-GUKRFWIHSA-N	760.977	3.522	30	40	KHEB	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C)c(Cl)c3)c2=O)cc1	97981752	NGGTUHXCYDSXQP-FOYGOFTJSA-N	665.219	3.973	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100155827	PNRZUYMQKYVLTE-NHTMILBNSA-N	527.552	3.968	30	40	KHEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@@H](c3ccccn3)[C@@H]2C1=O	100326819	TUMAUVZWNBAIHN-GGPKGHCWSA-N	567.911	3.779	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314845	ARNZWYMUBUDRSP-FYKLLUIBSA-N	547.674	3.872	30	40	KHEB	
COC(=O)[C@H]([C@@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@H](C(=O)OC)[C@@H]1OC(c2ccc(Cl)cc2)=CC1=O	221834420	NRTKKFRHCRWLTR-CJRSTVEYSA-N	531.344	3.890	30	40	KHEB	
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	253617672	ILKJAFIWWBXGDU-FGJXDPEPSA-N	502.579	3.524	30	40	KHEB	in-vitro
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408770281	VPDFEKGFKWPSBZ-FNGUVFISSA-N	529.039	3.534	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)C(=O)NC1=S	408902778	LDRZNLOUKBZSQR-CXUHLZMHSA-N	532.372	3.758	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C	408937927	AFVKADBQIYEPDD-BAUNEYNOSA-N	620.663	3.831	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccccc1	408984124	HZDFSVUCGKDUNF-DWAVHZDUSA-N	521.598	3.838	30	40	KHEB	
CCCCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1	3266902	RJCAECKREWKBRW-UHFFFAOYSA-N	519.071	3.914	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OC	8400474	KKXRTSHPYKIKGK-BKUYFWCQSA-N	510.568	3.959	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20219350	MLYLXNQLQBPSCM-RUZDIDTESA-N	510.587	3.785	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408959439	ZQUVSLCBLUBHMG-AJIPUMCYSA-N	650.601	3.816	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)SC1=S	409338531	LMYVSXASDURWTE-ZROIWOOFSA-N	519.382	3.629	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	100162460	WGOPQQCJAMKCNL-ICDZXHCJSA-N	557.578	3.976	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1I	103858691	DRBAVSRHAUFGEZ-XNTDXEJSSA-N	551.134	3.732	30	40	KHEB	
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)/C(=N\c2cccc3c(O)nnc(O)c23)[C@H]1c1nc2ccccc2o1	104277626	HUQMAAHBZYHQEZ-GIYSYNJISA-N	527.880	3.834	30	40	KHEB	
CCC(=O)O[C@@H]1C=CC=CC[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H]1C	301054329	NVBREHSOJSEKBQ-AEIIAUFRSA-N	884.070	3.974	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1	408943148	FFLSSGDIKRRERX-CECCWNFLSA-N	613.023	3.819	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC	408953636	OVGCJSNDGRJDBV-YOHHBYEBSA-N	656.328	3.741	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(F)cc2)c1	408955920	RAJIHPXQQBQGLO-CXULKPBBSA-N	592.624	3.925	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1	409305092	MTGWAEMSOLACGI-UHFFFAOYSA-N	507.772	3.520	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	1531282353	PPBLMHHEYGCCTP-PGGKNCGUSA-N	567.194	3.529	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	2154895	LCMKORRIORPUCT-CNSVBDKNSA-N	543.464	3.634	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(F)cc1	2174062	AHCKGQCFYJWKRE-UXAZKMGBSA-N	539.588	3.977	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	2174085	RRUCMBGWTUFZSI-ZYSRDMNZSA-N	569.614	3.986	30	40	KHEB	
COc1cc(/C=C2\SC(=S)N(/N=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	15015808	RESIPQZWDTUNMV-BBKMRNEJSA-N	504.586	3.974	30	40	KHEB	
COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccc(C)cc3)c2=O)c1	100988997	UZKVTEYFUMDWEA-MJHDJXAISA-N	511.603	3.675	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319349	ZBTNMCCXLYGVAW-HOZRQXEUSA-N	501.674	3.694	30	40	KHEB	
C/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	102960353	AFDBFDPYYOCTMZ-PLGLAXGTSA-N	551.488	3.700	30	40	KHEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962487	BKDHMPHWHYWXLB-IPQBESIJSA-N	509.053	3.961	30	40	KHEB	
CCC(=O)O[C@H]1[C@H](C)O[C@@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@@H]3[C@@H](OC)[C@H](OC(=O)CC)CC(=O)O[C@H](C)CC=CC=C[C@H](OC(C)=O)[C@H](C)C[C@@H]3CC=O)[C@H](O)[C@H]2N(C)C)C[C@@]1(C)OC(C)=O	254113530	GQNZGCARKRHPOH-UEZYHSOPSA-N	898.053	3.909	30	40	KHEB	in-man
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1	408952275	NWRICNMQALLABU-DSBZKBAXSA-N	618.643	3.515	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C1=O	409052607	LBYMIUJJLBLLKZ-WQRHYEAKSA-N	517.943	3.674	30	40	KHEB	
C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@@H]5O)[C@H](C)O4)CC[C@]3(C)[C@H]12	1772588273	OHDJGUWKOIBIKY-BSAKAZOZSA-N	792.960	3.941	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	20175537	PJNFQLOZNNQBOO-JVMOKEISSA-N	522.392	3.730	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@H]1c1cccc([N+](=O)[O-])c1	20309282	UDTYBNIKDWIFKU-HXUWFJFHSA-N	518.364	3.983	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=c1/s/c(=C(/C#N)C(=O)Nc2cccc(C)c2)n(-c2ccc(C)cc2)c1=O	101088301	LLGMAMHLQUPXMO-CQWNDEMCSA-N	541.629	3.683	30	40	KHEB	
CCOC(=O)/C(=N\Nc1ccccc1)[P@](=O)(/N=c1\sn(-c2ccccc2)nc1C(=O)OCC)OC	101462351	MCMAXHCDTOTOAB-XMOYEQNFSA-N	517.504	3.839	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565134	HWMLILMNJJUCKR-DPPHCXMASA-N	526.387	3.914	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(C#N)cc1	408944649	GWKWDWLBRNKEGU-CHEGZEOASA-N	629.670	3.666	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccccc4OCC#N)c(=O)n32)cc1	409091713	TZKZODAPJMWFCK-NTWBUQQASA-N	536.613	3.785	30	40	KHEB	
N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409175066	YZTWCYRDLRMHOI-CAOOACKPSA-N	520.304	3.863	30	40	KHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1O[C@H](C)C(=O)O	409274841	GGJMIJWOGHEBLU-CYBMUJFWSA-N	500.349	3.939	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O	664899	RQSNFPDDKAGFBJ-VCHYOVAHSA-N	515.307	3.829	30	40	KHEB	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(I)cc2)C1=O	100077842	GXOZSZYEQXGUGH-KRWDZBQOSA-N	523.352	3.682	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	101314364	RGZVFRPPVYEDRK-QSFANIELSA-N	547.674	3.559	30	40	KHEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCCCC1	118920815	CNOMDEXAFZBSGL-YAFNRHCJSA-N	557.728	3.809	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	226818642	SXUDOFQEJDRYGM-RSVAYQSASA-N	561.701	3.601	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12	408925423	KSFHWTSMMRBMQP-VEOZPNHKSA-N	539.613	3.862	30	40	KHEB	
C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954302	PJTKMXYRITVKTB-AZGBJLFWSA-N	603.072	3.824	30	40	KHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)c(C(=O)OC)c3)C2=O)cc1OC	409157832	NPALJKGWMSHAFM-JAIQZWGSSA-N	514.943	3.822	30	40	KHEB	
CNC(=O)CSC1=NNC(=C2C=CC(=NS(=O)(=O)c3ccc(C)cc3)C=C2)N1c1cccc(Cl)c1	409416084	HXZDBLQBWBRDEH-UHFFFAOYSA-N	528.059	3.976	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	1614981784	MNXGGTWKTCLFDT-GPSLMGMKSA-N	528.642	3.519	30	40	KHEB	biogenic
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)ccc1OC(C)=O	169692370	GETZHHMQCZEPCL-AMOXOZGRSA-N	545.654	3.920	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2cc(OC)ccc2OC)S(=O)(=O)c2ccccc2)s1	224864143	FCIBPLXEILORSD-UHFFFAOYSA-N	506.631	3.667	30	40	KHEB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)cc1	408925651	SDWIKGUHGJLTGI-FCKOQQNDSA-N	519.648	3.811	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O	1614981786	MNXGGTWKTCLFDT-KPAAEIMSSA-N	528.642	3.519	30	40	KHEB	biogenic
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	2074462	CBCLOILLMFKUDL-XHCCPWGMSA-N	523.582	3.969	30	40	KHEB	
COc1ccc(-c2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)c3ccccc3n2)cc1	3433448	ALWWSSODQBDLNJ-UHFFFAOYSA-N	512.591	3.929	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1	101025367	QPSTTZZDQYBWST-XFJHAZTOSA-N	522.406	3.641	30	40	KHEB	
O=C(/N=C(\NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1)OCc1ccccc1	150339522	VXTIDXYCZXQJKB-HHHXNRCGSA-N	673.679	3.878	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(OC)c4O)c(=O)n32)cc1	408849519	WQSKMHBBORDFCJ-QCHPHUCNSA-N	585.476	3.840	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S	408903318	XGBMDRRCSRGHID-LICLKQGHSA-N	562.417	3.817	30	40	KHEB	
CCN(CC)c1ccc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	409062827	BJIHRNMUDPZPRK-UHBFCERESA-N	566.594	3.670	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409357218	PJTAOLJDOXRMHV-UHFFFAOYSA-N	504.931	3.826	30	40	KHEB	
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1	8809803	BEWSNFOISGZJPY-XQNSMLJCSA-N	504.569	3.970	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(Cl)c1	9328796	YKRCQPWSKLCCQS-QFIPXVFZSA-N	519.019	3.739	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC	102862525	JKUFCWGMZYBJNZ-HOGKFDNTSA-N	521.397	3.765	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	408911460	NKEPCKDCDHOWML-LZYBPNLTSA-N	500.374	3.555	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	409318007	UCZIFBGWVLMORG-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
CC1CCN(S(=O)(=O)c2ccc3c(c2)C(=NO)c2cc(S(=O)(=O)N4CCC(C)CC4)ccc2-3)CC1	1471097	VBLUFGYBAPIWMI-UHFFFAOYSA-N	517.673	3.735	30	40	KHEB	aggregator
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	9994143	GOYAFHMPIYQYSO-AREMUKBSSA-N	507.631	3.760	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108252755	QHEZMBJABUZBAO-QFIPXVFZSA-N	509.632	3.790	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2C)o1	408943117	FCZKAYMHKPLNDX-QNQDTQLZSA-N	606.632	3.562	30	40	KHEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc(Br)cc1OC	409204656	JDXWMUANOKOQBJ-KEBDBYFISA-N	559.394	3.916	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	409326140	HGLLVVJDAMHAPQ-UHFFFAOYSA-N	536.430	3.807	30	40	KHEB	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14	2332241396	TYQLALYCGAKSBE-WFFHHLMTSA-N	508.611	3.810	30	40	KHEB	
CO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4804811	UNHIDRJHHMAHHX-UDFVPUEDSA-N	526.563	3.523	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100162429	PBJHFGIUVIGZED-OEMFJLHTSA-N	527.552	3.968	30	40	KHEB	
N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	103098727	LAZMUWYDAVQIRE-UHFFFAOYSA-N	537.619	3.526	30	40	KHEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2oc(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)cc(=O)c2O)cc1OC	218017407	LDRSVNSRTYDXFS-FJIJXJHWSA-N	576.646	3.785	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441570	PZELETDCWZLYFJ-HHHXNRCGSA-N	523.630	3.660	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)cc1OC	408814920	GUXHHASIMZODOQ-GBIJUZDQSA-N	581.650	3.855	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408835115	WFGPSMUEIUCQPV-FCKOQQNDSA-N	507.011	3.772	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccc(OC)cc2)C(=S)N1CC(=O)OC	409060876	YVRKOXOLKQXENR-UYRXBGFRSA-N	515.385	3.617	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)OC)c([N+](=O)[O-])c1	1531332629	RBJHDLNZQHYGTN-BRJLIKDPSA-N	547.362	3.852	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)OCC	1531340594	KNMHJLKQQGEQTF-DHRITJCHSA-N	502.365	3.944	30	40	KHEB	
Cc1cc(C)c2nc([C@@H](C#N)C(=O)c3nc(N4CCN(Cc5ccccc5)CC4)ncc3Cl)[nH]c(=O)c2c1	3186609	LOTDBDRYMIPTKN-NRFANRHFSA-N	528.016	3.796	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC	20265308	NTHPIQJBXLSGCA-RUZDIDTESA-N	508.615	3.912	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311185	APOBXOMRQAZCLG-SJMAMNNKSA-N	569.499	3.927	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]14C[C@H](OC(C)=O)[C@@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	245238870	BUIOICHSTAZKPY-SNELHEFCSA-N	532.630	3.663	30	40	KHEB	
Oc1ccc(/N=N/c2ccccc2Cl)cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408727881	YNPQSWCIEJWRLM-HTJVSNRESA-N	523.985	3.765	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(F)cc3)cc2Br)C(=O)NC1=S	408903400	SUUKGIOBXDSHPJ-CXUHLZMHSA-N	505.365	3.989	30	40	KHEB	
COC(=O)c1cc(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)ccc1Cl	408904477	KCABCSRKVDRDRW-ODCIPOBUSA-N	503.676	3.954	30	40	KHEB	
C=CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408942457	DORVCWCLZUQENM-IRFUYVAMSA-N	633.496	3.543	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OC)c(I)c1	408953572	OQIDWMFVRYKCFF-NEUFFVIJSA-N	703.328	3.583	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409046584	RPVVYOVYQMGDNJ-CWJUKMOQSA-N	760.603	3.764	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br	409076497	AZWJJHZZUDDAAY-ITIZVALFSA-N	612.502	3.870	30	40	KHEB	
COc1ccc(OC)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	409172720	HATBYSYMMFCVIX-UHFFFAOYSA-N	525.583	3.621	30	40	KHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1cccc(F)c1	409355338	CWAVUHJILZLVRM-UHFFFAOYSA-N	502.502	3.878	30	40	KHEB	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)c(OC)c1	524729594	ZUEQNXBQSLWOJV-YDWCZGDXSA-N	527.957	3.855	30	40	KHEB	biogenic
COc1cc([C@H](CC(=O)NCCS(=O)(=O)N(C)CCc2ccccn2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138958	IPMSNMJYIUJRPP-NEBKOWPMSA-N	758.246	3.996	30	40	KHEB	biogenic
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCC3)cc1	5956356	PPKPYPLEDJYQOA-YKRPGVLCSA-N	612.657	3.509	30	40	KHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OCC(C)C)cc2)C(=O)C(=O)N1CCCN1CCOCC1	102888547	PYUFMDCAOBMMCK-CZNAVJSXSA-N	508.615	3.874	30	40	KHEB	
CCOC(=O)[C@@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Br)cc2)C1	103655682	LTDBZJNJSABIOU-XXQDRHBBSA-N	547.427	3.977	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](Cc5c[nH]c6cc(O)ccc56)C(=O)O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118921218	XBTXBBSBVZSQOF-BTCUYIJRSA-N	603.716	3.656	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(C)cc3)cc2Br)C(=O)NC1=S	408900944	AKDWZAOFKDUZFY-WOJGMQOQSA-N	558.454	3.986	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(C)cc1	409122196	YMLCELLDEABRPI-UHFFFAOYSA-N	523.611	3.762	30	40	KHEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409408831	RTJSYCDATCHIEF-MFRYECHYSA-N	512.881	3.546	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)ccc1OS(=O)(=O)c1ccccc1	8407835	ZCYWZOYYJUWPQP-ZXVVBBHZSA-N	522.631	3.899	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1	8427522	BIHOQHPORTYPDN-MFKUBSTISA-N	508.539	3.986	30	40	KHEB	
NC(=S)N/N=C/c1cc(I)c(OCc2ccccc2)c(I)c1	408892879	DJXXUCATDXQMTJ-UFWORHAWSA-N	537.164	3.642	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)cc1	408958922	XIYZEJLFFNNFSX-LNVJTYIDSA-N	599.644	3.658	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2	409092470	YUTOGWDCCGYKKV-QXHVWWCLSA-N	520.054	3.769	30	40	KHEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c1	409099776	LOAAABWMRZIVOU-CSJROMOCSA-N	547.677	3.686	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OCC	409317183	SIGKRUQHWFEVGQ-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1F	409351019	WUPZASSUDUSUSF-UHFFFAOYSA-N	588.333	3.754	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1ccc2c(c1)OCO2	409401912	CLCVFWNNKBHYIQ-WWLNLUSPSA-N	525.355	3.906	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)OC(C)C	409408108	PFNHMENSJLUPKL-MWDDYTRKSA-N	525.783	3.583	30	40	KHEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c1	12884621	VDZGBHYKCPYLAN-JYCKYTPVSA-N	512.518	3.984	30	40	KHEB	biogenic
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100162431	PBJHFGIUVIGZED-XWGVYQGASA-N	527.552	3.968	30	40	KHEB	
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118934141	VPBDKCJWEFIYJT-XKTSSLEMSA-N	587.758	3.906	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccs1	408909144	GDWUYQUCUVLZNK-LMTOTAIGSA-N	557.653	3.908	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C	408955026	PZUDRUNGBBEVRY-MKWOSOIVSA-N	606.636	3.523	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(OC)c1OC(C)C	408957713	UENQATRDTPRLDJ-PNPAMGJOSA-N	682.512	3.608	30	40	KHEB	
CCOC(=O)C1=C(C)N=C(Sc2nc(C)cc(CNC)c2C#N)N[C@@H]1c1cc(OC)c(OC)c(OC)c1	409337852	XUDICCOQPDYJBG-JOCHJYFZSA-N	525.631	3.637	30	40	KHEB	
C#CCOc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409358848	LRHJOQAAIJEFJS-UHFFFAOYSA-N	521.165	3.920	30	40	KHEB	
CCOc1ccc(C/C(N)=N\OC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)cc1OCC	12412140	PHTZTBKPCRULBV-UHFFFAOYSA-N	508.419	3.961	30	40	KHEB	
CCC(=O)O[C@@H]1C=CC=CC[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@H]1C	301054330	NVBREHSOJSEKBQ-DBCDVGAJSA-N	884.070	3.974	30	40	KHEB	
CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(I)c1OCC(N)=O	408843458	FTVUMGWWYFEIMN-SXGWCWSVSA-N	541.342	3.585	30	40	KHEB	
COC(=O)COc1c(OC)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	1531134517	FNEJRUMQBKJRCR-ZRGSRPPYSA-N	532.391	3.908	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCC(=O)N3CCCC[C@@H]3c3cccnc3)C(=O)C[C@H]1C)C2=O	1547138789	GWCIKNGDUWBHTR-LXUFGYIQSA-N	582.053	3.862	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139462	QLFGESWKPXCALK-LPGCABEGSA-N	656.161	3.767	30	40	KHEB	biogenic
CCCC[C@@]1(C(=O)OCC)C[C@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1787083	SLVCBTGOQZPHTO-MOPGFXCFSA-N	506.211	3.514	30	40	KHEB	
CCOc1cc(/C=N/N=C2\C(=O)Nc3ccc(Br)cc32)cc(Br)c1OCC(=O)OC	101602653	PLFBNVGDKLEJNF-NUGSKGIGSA-N	539.180	3.937	30	40	KHEB	
Cc1cc(OCC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(O)cc1	102169090	AQHSUFQXOUMYOH-CZNAVJSXSA-N	508.615	3.879	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102593387	ADBFOSGBRSRTFX-NPJIAGGLSA-N	542.604	3.774	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257198660	FPRYINMZQWLSPW-LLBKGGRKSA-N	638.802	3.900	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408920011	GGKKRZFDZGTPCI-QKSFETHESA-N	537.037	3.862	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cccc(C(=O)OC)c2C)o1	408941206	CMYVLOQXQJOKPH-ZXRVEBJPSA-N	606.632	3.562	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408977578	XIDGLIGSSLORKU-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@H]5[C@@H]6C[C@H]([C@@H]25)[C@@H]3[C@@H]46)c([N+](=O)[O-])c1	585139677	MPIVYDLQRSARCW-HXHVYHHJSA-N	534.445	3.943	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O	1531101507	DWELRKGTIAXZOE-KALUYTGESA-N	613.250	3.816	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9280224	PFPFCIGJVLWHNM-IUKMQXEJSA-N	512.578	3.767	30	40	KHEB	
CC1(C)CC(=O)C(=CCNCC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)C(=O)C1	66327965	NFCIJFBWDXNMRV-DEOSSOPVSA-N	504.583	3.843	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	85907113	VPBDKCJWEFIYJT-LCZOOWJYSA-N	587.758	3.906	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)c1C	97954410	GIARQJDDXDPKLE-XMMPIXPASA-N	536.585	3.691	30	40	KHEB	
CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102880077	LFMFDUAIARSFND-NKHPTUSLSA-N	506.599	3.553	30	40	KHEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1OCC(=O)OC(C)C	409402992	YANIRTXTEPRCKZ-NDENLUEZSA-N	526.542	3.617	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC	8858443	KTDZGXHLJUJJGY-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OC(c3ccccc3)O[C@H]2COS(=O)(=O)c2ccc(C)cc2)cc1	59222171	AYEPZHONXQNGPO-ZEQRLZLVSA-N	518.609	3.897	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCn2ccnc2)cc1	102527791	UOVJXGHUWJRMMM-COUQNMRISA-N	506.559	3.525	30	40	KHEB	
CCc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3o2)/C(=N/NS(=O)(=O)c2ccc(C)cc2)C1=O	104274664	WRXVFUHASPZLHA-AXAYTTOGSA-N	544.589	3.568	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	408596988	XJLANESFZXZANR-KRWDZBQOSA-N	523.615	3.871	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc(C#N)cc2)c1	408942441	DOJSSEMQFFBSOE-JPANIFDASA-N	599.644	3.658	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C](C[C@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	1560408833	RMHFNGBQEHAUNN-DQEYMECFSA-N	577.791	3.802	30	40	KHEB	
O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105754	JXEBGAPNFDAKMP-HXUWFJFHSA-N	513.572	3.850	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1	1436677	FVESISUTLRMZAS-HXUWFJFHSA-N	516.019	3.578	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1OC	13576793	DRLXJRPHEIHKBI-RWTNITNYSA-N	519.506	3.650	30	40	KHEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299515	RINRDQNTYZPZEN-DNVKMXAWSA-N	541.695	3.612	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408982657	JKLYMZLILCRJDO-AYTQJLEDSA-N	611.676	3.864	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409281760	OCEVDTLMPZUPMN-LBPRGKRZSA-N	533.335	3.762	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1	409296705	RBAMKMAWKBBNIP-UHFFFAOYSA-N	608.287	3.612	30	40	KHEB	
Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3)cc2)cs1	1655580	VVEHNEVPAKMJLS-LFVJCYFKSA-N	537.685	3.628	30	40	KHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837185	AWGIJEALOLZRMZ-NIYFSFCBSA-N	506.599	3.709	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(C(=O)OC)cc1	20266693	LJSMEZIDSLSSOS-XMMPIXPASA-N	508.571	3.555	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)cc1OC	70699959	NGUZRQZTYYAEMW-KVURCKEDSA-N	542.544	3.992	30	40	KHEB	biogenic
CN1CC(=O)N(C(=O)c2ccccc2NS(=O)(=O)c2cccs2)/C1=N/C(=O)c1ccccc1NS(=O)(=O)c1cccs1	150630192	CCMQZPAVVFUHNY-CYYJNZCTSA-N	643.750	3.522	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	245229338	UTWDKLILACADJJ-HZAQZMKJSA-N	529.684	3.732	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C/C(C)=O)=C12	263602479	MIUJOEGCYRFQIS-GNGWASPRSA-N	767.825	3.924	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OCC	408808495	JDRZWEMZKJNBBS-GZTJUZNOSA-N	530.318	3.677	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1ccc(F)cc1	408811067	QMIYEPPSGTWQCW-VLOXRPPESA-N	556.413	3.602	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccccc2)c1C	408942064	DJXDLJLLBHBVNU-PXEYIQBTSA-N	561.639	3.615	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC)C2=O)cc1I	409098522	QGCRQJGVFJECCW-XYOKQWHBSA-N	539.132	3.964	30	40	KHEB	
CCCCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCc3ccco3)n(-c3ccccc3)c2=O)cc1	13687404	CQXACDBGCVURCV-HGXVAJSKSA-N	513.619	3.880	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccc(F)cc1	105752941	RSYDHVVUXRIHNX-MMEODIOLSA-N	585.665	3.806	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OC(C)C	408954082	PEQIAMJDHUQYFL-BAAUNKPPSA-N	605.486	3.757	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409033674	OPKOVAQTGGUYCY-ZDZYTSRMSA-N	842.446	3.970	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409037337	NEAXCSSPEZDFBY-FVIVVMBBSA-N	628.488	3.814	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)O	409310867	CHYMUPKKXNZGPF-GFCCVEGCSA-N	503.309	3.926	30	40	KHEB	
C=CCOc1cccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1	524732066	VWBZAGXUUVOTDJ-QUOLKZGZSA-N	620.058	3.754	30	40	KHEB	biogenic
O=C(COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1	1531385506	KSHKWHLEGSURJZ-MUFRIFMGSA-N	592.406	3.854	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)cc4)c(=O)n32)cc1OCC	2121341	WWCTYWVUDOXJEU-ZGOFBEGVSA-N	562.644	3.687	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	8399691	AZQCLFQFDPJGQV-KMBIYUNPSA-N	525.586	3.939	30	40	KHEB	
CCOc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1OC	12648583	PTPFJIISVDSMKY-ZVHZXABRSA-N	514.516	3.947	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102501510	YBZBFCXISWTIGM-SBXHHDGASA-N	515.006	3.891	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc(F)cc1	408726295	RVDJYGXRVOAOLR-OGLMXYFKSA-N	505.554	3.885	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(O)c(I)c2)C1=O	409066270	BHBDUSNDEHXNMU-UXBLZVDNSA-N	513.094	3.824	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(OCC(=O)N4CCOCC4)c([N+](=O)[O-])c3)cc12	409292520	GYDFUGHILBVHCF-UHFFFAOYSA-N	583.557	3.846	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccccc2F)nc1C	9359444	OYDPDMTXCRTPIV-IBGZPJMESA-N	510.499	3.931	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)c1	97981968	MQQUUMJBTGQFLL-XMQMNSMNSA-N	537.667	3.535	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1OCc1ccccc1	102983761	JXSHUXYJFPFPHW-YZSQISJMSA-N	526.571	3.649	30	40	KHEB	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/CCc4ccccc4)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@@H](O)[C@@H]1O	118921689	SQFPENBTEPXXCZ-JWIZZRFRSA-N	637.814	3.894	30	40	KHEB	
Oc1ccc2c3c1O[C@@H]1C(=NN=C4CC[C@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@H]4O8)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	254143303	GSYDZKZBXPTRGD-JYSBDRJRSA-N	678.830	3.723	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959369	ZKUOQMLLLGJDHX-UALNODDKSA-N	680.350	3.744	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	1531099985	MQKWMLITOMLVDI-KALUYTGESA-N	521.799	3.865	30	40	KHEB	
COc1ccc(S(=O)(=O)N2C(=O)/C(=C3\S/C(=N\S(=O)(=O)c4ccccc4)N=C3O)c3ccccc32)cc1	97968545	NOLMQCBUVNEOSX-MRCUWXFGSA-N	555.615	3.590	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1	97987826	LEJDXOBLYHMAPM-OAQYLSRUSA-N	531.403	3.868	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102875385	NSLRFGXLHANHDY-IUKMQXEJSA-N	536.581	3.603	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408803851	AZGPNTYCWJVNIR-ZDQFFALBSA-N	522.598	3.901	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)C	409308991	ZXSFXGXJJVWIGS-UHFFFAOYSA-N	517.336	3.842	30	40	KHEB	
C=C(C)Cc1c(OCC(=O)NCCN2CCOCC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13	8764367	YUGQSHCMDFBAKL-UHFFFAOYSA-N	510.594	3.538	30	40	KHEB	biogenic
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	13597872	AVXYFTBKULFSFX-XMMPIXPASA-N	512.603	3.950	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1	101100173	NIDIHGJKFTYSCS-YDJIHCHBSA-N	550.247	3.966	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OCC	112245504	RXAZAUXUGYZQCF-LFIBNONCSA-N	530.318	3.677	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1I	408692027	BSFYMMWUQOCYIY-MDWZMJQESA-N	592.171	3.865	30	40	KHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCC#N)c(I)c3)C2=O)cc1	408771011	DDUKHHMFFBLCBB-RIYZIHGNSA-N	566.149	3.931	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408921335	BPNWOFKVMUPGHW-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	408950684	MMGIOAZBFBPGLR-WTVUJOPASA-N	593.593	3.684	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1C	409362007	ROSLXVDAACGTMQ-OAQYLSRUSA-N	504.660	3.704	30	40	KHEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c2O/C(=C/N2CCOCC2)C3=O)cc1OC	1081803930	SYCFQYRAHUOANU-FBTHGLLTSA-N	509.555	3.799	30	40	KHEB	
Cn1c(Oc2ccccc2/N=C\c2cc(Br)c(O)c(Br)c2)cc(=O)n(C)c1=O	17241926	OMSIEAZTUKKWJJ-YVNNLAQVSA-N	509.154	3.858	30	40	KHEB	
CCOC(=O)N1CCN(Cc2c(O)cc(C)c3c2O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)CC1	57312314	DDJIVSTUKQFABR-NDENLUEZSA-N	512.559	3.617	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1	408955914	QZHFQYHBOBWYNZ-UVTRAYBSSA-N	622.650	3.934	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)cc1	408959271	YZELJIKEJZTJQZ-IUXDGYDMSA-N	574.634	3.786	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33528960	YBJWDLPVDRIGFT-FQEVSTJZSA-N	516.023	3.629	30	40	KHEB	
C=C(C)[C@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(CC[C@@H](C)CO)c1O	84709284	JOFIZXLDARFSIK-RDTXWAMCSA-N	500.544	3.635	30	40	KHEB	biogenic
CC[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1/C=N/c1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1	100161980	IJHILUXIXQFITN-ZFPFFWPSSA-N	571.700	3.972	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102507469	VGKXOPAUXWMWHN-MWCANZRFSA-N	503.555	3.736	30	40	KHEB	
COc1ccc(NC(=O)/C(C#N)=c2\s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2-c2ccccc2)cc1OC	102963795	KHMHVKMWZIBVAW-PFTKJDFUSA-N	549.555	3.659	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)C(=O)NC1=S	408902589	KRVUFJHTEPYKNA-MHWRWJLKSA-N	502.346	3.749	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)O)c(Cl)c2)C1=O	409004406	AZVYHJPHDIQHKU-WQRHYEAKSA-N	501.944	3.973	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cccc1OC	409304007	IWCFYIWKPDEWJC-CQSZACIVSA-N	502.365	3.943	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1	409308559	YVOHAFDDJDVAPU-UHFFFAOYSA-N	587.066	3.993	30	40	KHEB	
O=C(O)c1cccc(COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])c1	409408371	QDXVWBJJOOIZJR-HZVDNRATSA-N	540.326	3.776	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@H](C)C(=O)OC	1531325274	ICEPLLOWICEJPJ-AZRQGOPLSA-N	502.365	3.943	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	3631440	WDNBHSVPAFOFDJ-XTDINYQCSA-N	522.392	3.642	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	408764528	JCIPCHMJDNFSEQ-LPYMAVHISA-N	554.400	3.746	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(Cl)cc1)C(C(=O)N(CC)CC)=C(C)N=2	409092469	YUTOGWDCCGYKKV-LBKCIFGTSA-N	520.054	3.769	30	40	KHEB	
O=C(O)c1cccc(COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)c1	409366019	ZCCIUAWIJODQEC-UHFFFAOYSA-N	541.301	3.866	30	40	KHEB	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3CC(C)(C)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O	1569986090	PKDCCWOXZIHRIH-JGJBINDVSA-N	783.997	3.718	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	8921720	YCNXKJUMBYILDB-DEOSSOPVSA-N	509.559	3.684	30	40	KHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313797	KDJAVTGRXZVXHK-MNEKTFPPSA-N	518.610	3.719	30	40	KHEB	
CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	299888867	ILKJAFIWWBXGDU-ASFMWWFPSA-N	502.579	3.524	30	40	KHEB	investigational
COc1ccc(Br)cc1N=C[C@H]1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O	408537791	XGUIRKFDWUUUCY-ZDUSSCGKSA-N	542.127	3.664	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408943683	FZYKLQMKPHLOSO-UHSBKBDLSA-N	633.496	3.543	30	40	KHEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC#N	408988018	ZYKITIUUARSPEJ-CXUHLZMHSA-N	500.374	3.808	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	408989332	HJTVHSNLRJNXNA-NLZIUFDSSA-N	506.649	3.954	30	40	KHEB	
C=CCOc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409404969	FMVHEPPWIVPHFG-LWWSYDQCSA-N	510.182	3.926	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@@H]1c1ccc2c(c1)n(C)c(=O)n2C	604404429	NGDZJPBTBZRNAV-XGQYCRAXSA-N	608.047	3.559	30	40	KHEB	biogenic
Ic1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1	6473866	OCMHEKUMDIMWLC-HYARGMPZSA-N	501.332	3.502	30	40	KHEB	
C/C(=N\N1/C(=N/c2cccnc2)SC[C@@]1(O)c1ccc2c(c1)NC(=O)CO2)c1ccc(C)c([N+](=O)[O-])c1	15980731	ZIXBUOXEUXVCDE-VJSCDNFNSA-N	518.555	3.935	30	40	KHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Br)c(OCC)c(OCC)c1	16741050	AWQWKBPHBHEPIH-QBHSARBISA-N	505.456	3.648	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(OC)cc2)nc1C	53337154	ZGPRBLITBQBLAD-HXUWFJFHSA-N	522.535	3.801	30	40	KHEB	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H]1O	95100320	TYDXCIWPCNLGFD-ZTKNNBQKSA-N	640.283	3.593	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319367	XBZXAUNCMNTJET-WJUCFZIWSA-N	531.700	3.703	30	40	KHEB	
C=C(C)COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)cc1	230469763	DPDHWSSLKFVVCA-QFIPXVFZSA-N	515.566	3.647	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1cccc(C(F)(F)F)c1	408537503	VSZZOXSADGKSLQ-CQSZACIVSA-N	501.202	3.912	30	40	KHEB	
COc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)ccc1OCC(=O)OC(C)C	408601942	MHZAMJSICKAFPO-QRQIAZFYSA-N	519.606	3.812	30	40	KHEB	
Oc1c(I)cc(/C=N/Nc2nc3ccccc3[nH]2)cc1I	408727712	XDFSAFVFIAYXKW-REZTVBANSA-N	504.069	3.924	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	408957238	SMEHPONSFMAZID-RSADXTLYSA-N	619.631	3.694	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409281908	NMSYWANSLPKYDK-GFCCVEGCSA-N	503.309	3.588	30	40	KHEB	
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1	3302319	JGUVNHWVMULOMG-UHFFFAOYSA-N	507.568	3.624	30	40	KHEB	
O=C(O)c1cccc(-c2ccc(/C=N\Nc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c1	12428664	VMVCATQONRQMSF-DICXZTSXSA-N	503.494	3.995	30	40	KHEB	
O=C(c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)N1CCS/C1=N\CCc1ccccc1	97980292	CIQQFKSSERBZEM-ZIADKAODSA-N	534.707	3.985	30	40	KHEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	100936991	MGQKUUKFEHEFKE-SEZXVORNSA-N	518.457	3.581	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1OC	102980657	WQUFPPMMCWUHMD-ZMOGYAJESA-N	530.515	3.566	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225660059	AZZTXHSPTNFEAC-UHFFFAOYSA-N	520.658	3.976	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253534108	ZBWAKFNKDRNXJH-ZCRCXACESA-N	548.680	3.989	30	40	KHEB	biogenic
Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1C	408962503	SPOPCIOIWVFLDD-VQYBWQHUSA-N	518.595	3.741	30	40	KHEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(Br)c1OCC(N)=O	409337500	VRZHYVGTBITKRG-KIWHJPBCSA-N	511.423	3.544	30	40	KHEB	
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@H](O)[C@@H](OCCCCCCCCCC)[C@@H]3O)c3ccccc32)[C@H]1O	8453568	PHQXLFWWPFATEG-QOMRBEJYSA-N	738.960	3.733	30	40	KHEB	
O=C(COC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccccc1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	97979081	NOOOEUOSCHWMOE-AREMUKBSSA-N	576.675	3.981	30	40	KHEB	
C=CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954305	PJTKMXYRITVKTB-LZSVTYFGSA-N	603.072	3.824	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(C)cc2)c1C	408958091	VBIYEBASSQUKIG-WHAQVWSMSA-N	575.666	3.923	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1	409288857	CEXGTRSVPRSZGV-UHFFFAOYSA-N	669.314	3.845	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1836912	CIVMPZHCYVYWTJ-CVGPFBNFSA-N	553.434	3.652	30	40	KHEB	
CCOc1ccc(NC(=O)/C(C#N)=c2/s/c(=C/c3ccccc3OCC)c(=O)n2-c2ccccc2)cc1	4473644	GTZSUZLNZYPJGI-BYHPHFLXSA-N	511.603	3.838	30	40	KHEB	
COc1ccccc1[C@H]1C(C(=O)c2cc3cccc(OC)c3o2)=C(O)C(=O)N1CCCN1CCOCC1	20219374	CIHRJUDRIIIIKQ-DEOSSOPVSA-N	506.555	3.751	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)c(OC)c1	102929243	UIPRMKVECLWHSN-ZZIWUOEGSA-N	527.618	3.589	30	40	KHEB	
C[C@@]12O[C@@]1(C)[C@H]1[C@H]3O[C@H]3[C@@H]2N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl	103854132	NFJUKDCNYCIUKY-HBONYSFRSA-N	518.992	3.598	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408923493	FJAZNTWJDLQSGL-YNMQQHPQSA-N	569.639	3.871	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2C)o1	408943111	FCZKAYMHKPLNDX-BKUHZTJKSA-N	606.632	3.562	30	40	KHEB	
COCCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccccc1	408963253	YLLNYORENIJEER-HRCCQFLKSA-N	504.612	3.751	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1	409291934	RPBVSEPHYWFCSS-UHFFFAOYSA-N	536.224	3.965	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccccc1	409362373	VCHOWMZEBJQYTI-UHFFFAOYSA-N	570.343	3.615	30	40	KHEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9353488	QAEYUALPGVZKLO-PMABHTPKSA-N	520.626	3.943	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1	20025827	ZHOSCSAVHIWUTD-NRFANRHFSA-N	503.368	3.889	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	97951846	DTZCKKREFUMFSE-RUZDIDTESA-N	534.613	3.737	30	40	KHEB	
CCOC(=O)[C@@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103129897	IJSUWNFKRVZSTL-QZTJIDSGSA-N	572.377	3.830	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409299460	ZVGUBJBLIOEEIB-UHFFFAOYSA-N	533.335	3.935	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(OC(F)F)c1)C2=O	604405912	WXIQFVZOMRKFQE-FMMLLQNXSA-N	630.000	3.791	30	40	KHEB	biogenic
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8837625	GMHKGEWOUHEALA-SANMLTNESA-N	506.599	3.951	30	40	KHEB	
C/C(=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1OC(F)F	34881079	HKXJPMJLYJYJOC-MXAYSNPKSA-N	518.995	3.673	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OCC)c2)cc1	102859589	ZLYHCKFKPYCAJG-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C	102894792	JPJYKEIPYNLWRM-NHFXJNLRSA-N	522.535	3.644	30	40	KHEB	
C/C(=C/C(=O)C[C@@H](C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	299817458	DIEUZIPSDUGWLD-SAUPNIPPSA-N	516.675	3.843	30	40	KHEB	biogenic,in-vitro
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408819270	PPRYAXGJBQNUBL-PNZYDNNZSA-N	657.539	3.607	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2	409031840	AZKNTQSMMLPLCM-ASSGYOTOSA-N	516.619	3.598	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1Br	409075143	VGGSDQZSUQHTLY-ITTMYVLYSA-N	503.168	3.821	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OCC	409173277	OLPXIXYQPOMMLG-GPXFKDMMSA-N	553.637	3.733	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	409312864	ABKHHYBRFCTNLK-CYBMUJFWSA-N	547.362	3.851	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	1531312256	OXOHTYIMHIGBIH-IVWKQIGUSA-N	533.335	3.762	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	1531383046	VMXNYPJLKCBXMH-UVHMKAGCSA-N	507.344	3.581	30	40	KHEB	
CSCC[C@@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12296801	NDTASAZCTGYCNE-HTRIJRRGSA-N	534.719	3.964	30	40	KHEB	
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)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	79221584	AGIOKVHYHRLAPU-SSGXQLIISA-N	668.740	3.656	30	40	KHEB	biogenic
COc1cc(OC)c(OC)cc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2C)n(-c2ccccc2C)c1=O	101048325	SLZCLDZZLDRONB-DSPHKCGCSA-N	541.629	3.683	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408926995	ODEDEQPVFMYPOL-FCYPAOMHSA-N	524.577	3.915	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409296830	JIWCNGHBMWVQBO-UHFFFAOYSA-N	508.756	3.954	30	40	KHEB	
Cc1cc2cc3c(cc2n2c(SCC(=O)N=C4C=CC(=[S@](=O)(O)NCc5ccccc5)C=C4)nnc12)OCCO3	409416040	LJXIBIGVPHCQNS-UHFFFAOYSA-N	575.672	3.782	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1O[C@@H](C)C(=O)OC	1531325275	ICEPLLOWICEJPJ-XHCMJAMOSA-N	502.365	3.943	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Cl)cc1	9041343	CQDPAIKDNOOKEA-NHFXJNLRSA-N	505.796	3.856	30	40	KHEB	
CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NCCN2CCOCC2)cc1Cl	14359816	TYSGEGPYMFQJIW-OGLMXYFKSA-N	513.067	3.722	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccccc3I)cc2)cc1	408756935	YJEUGUCZXRPXJV-ZVHZXABRSA-N	549.390	3.930	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)c(OC)c1	408976967	HHIBGMWAOPNGJE-YNMQQHPQSA-N	566.639	3.793	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409352538	ZOOTUGBJWRFIRX-UHFFFAOYSA-N	505.443	3.778	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409365455	ZLMIOIMJUUCXSK-UHFFFAOYSA-N	507.890	3.872	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	8440915	GIIIIVKIWKBPQU-VWLOTQADSA-N	512.603	3.932	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	8827001	HXUMJEULVCNLHU-VWLOTQADSA-N	502.615	3.985	30	40	KHEB	
CCOC(=O)/C(=N\Nc1ccccc1)[P@@](=O)(/N=c1\sn(-c2ccccc2)nc1C(=O)OCC)OC	16682974	MCMAXHCDTOTOAB-AKHAHJDJSA-N	517.504	3.839	30	40	KHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCc3ccccc3)cc2)cc1	98047193	ZCPWLVNDXQZGSS-PMERELPUSA-N	619.740	3.817	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533928	UOYVQDADFDNDIO-PIGZYBPZSA-N	593.677	3.897	30	40	KHEB	biogenic
C#CCOc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408751257	YLLCWMNUKDPAEH-UWVJOHFNSA-N	548.078	3.657	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OCC)c(OCC)c1	408946866	IVDCFJLYMDCMLT-QERSVGBZSA-N	682.512	3.609	30	40	KHEB	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	104251115	MPNMHFPNHIKNOA-AXZQOHKESA-N	590.672	3.637	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(Oc2ccccc2)c1	408948524	KPBZHEBWNCORLO-JOCSINHGSA-N	560.607	3.999	30	40	KHEB	
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccccc4Br)n(Cc4ccco4)c3nc12	8664894	AOZSYBGAQUVJPQ-QUPMIFSKSA-N	514.339	3.974	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9361336	NUJNLHKDCSXRBZ-CRICUBBOSA-N	503.555	3.979	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1	408957660	UBPBOTKXVOTTSO-RSKXLVJXSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccc(C)cc1	409005643	FZHKEDQQAZPYEM-WKULSOCRSA-N	508.554	3.623	30	40	KHEB	
COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409304665	KLPCCYYUSVAXGU-UHFFFAOYSA-N	517.336	3.799	30	40	KHEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cc([C@H]3CCCN(CC#N)C3)nc(C)n2)n1	585294993	XNCIXKLRBOAMEU-IBGZPJMESA-N	521.647	3.848	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cccc([N+](=O)[O-])c1)C2=O	888090891	ZJFXLKJIXGFEEY-FFAKIYQDSA-N	512.902	3.746	30	40	KHEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8383699	XUYOVKLJFQCIFA-HHHXNRCGSA-N	552.624	3.556	30	40	KHEB	
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(/C(N)=N/C(=O)OC)cc1)n2C)c1ccccn1	81217590	LSZDPEVYMDKXLW-UHFFFAOYSA-N	557.611	3.652	30	40	KHEB	in-vitro
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408586980	DIJGKMACQKDAGR-TUXOLSEKSA-N	508.534	3.658	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Br)c1	408939346	BETREFQMKAHXTR-OOGLCOOISA-N	636.887	3.525	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408951202	MWKSSDJDEFPUMZ-OZORCGAZSA-N	680.350	3.744	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C	408957208	SJTXJDCXEAIQCV-XNEOADJKSA-N	591.665	3.623	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)n2)c(Br)c1	4043491	REIYOIGNBGTCLI-BHGWPJFGSA-N	557.365	3.606	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	9329233	XHLOGQGIOJIHPY-FKIZINRSSA-N	518.360	3.711	30	40	KHEB	
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	12273872	FRBAXRPYISQFQY-QQGUPMPKSA-N	525.630	3.687	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	33358615	XTLASCOOXRKUFG-WPWMEQJKSA-N	532.561	3.654	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O	70708439	RHESVOZCQUDOQI-AGFGBVFISA-N	638.802	3.900	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294095	AURUTDIBVYSXNH-CZNAVJSXSA-N	506.599	3.794	30	40	KHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102927117	IUWYKFJYTWUPKQ-MNEKTFPPSA-N	520.626	3.943	30	40	KHEB	
C=CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408942449	DORVCWCLZUQENM-AAGWNSTHSA-N	633.496	3.543	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(C#N)cc1	408944658	GWKWDWLBRNKEGU-OZMYSUSDSA-N	629.670	3.666	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCC[C@@H](COS(=O)(=O)c2ccc(C)cc2)OS(=O)(=O)c2ccc(C)cc2)cc1	2581365	FUYYDQSFFYSDLU-QFIPXVFZSA-N	568.691	3.887	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cccs1	8399701	DIDKHHBATQGPQW-FJWZAKCXSA-N	501.589	3.991	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	9329162	NNBSIAFANNKASH-LJQANCHMSA-N	510.524	3.744	30	40	KHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(Br)cc3)oc12	102928680	IYQVKWHLTONWTH-HOGKFDNTSA-N	541.398	3.958	30	40	KHEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OCC)cc21	105822876	LBCRDIKURWARII-LMNMAEAPSA-N	583.732	3.797	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	408888203	TWDFODLYMHXPQW-CIAFOILYSA-N	517.432	3.634	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1	408922404	DUJIVCVSAVQYSA-ZYSRDMNZSA-N	538.625	3.972	30	40	KHEB	
COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC	409284663	VEZQDXYZOFDZDJ-UHFFFAOYSA-N	502.365	3.899	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1cccc([N+](=O)[O-])c1	409408184	WTWJPVQFJYWOKT-SNHGZMDHSA-N	573.343	3.928	30	40	KHEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@@H]3CC[C@@]12C	1534690851	NXQNUOZBBPDPLK-FKOHFZDVSA-N	736.984	3.592	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	1547139170	KTPSPTKKGQHMFE-ZVUBDQBNSA-N	625.034	3.895	30	40	KHEB	
CCOc1cc(/C=N/NC(=S)NCc2ccccc2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	2217108	BJVHNDMAPIOJPU-PCLIKHOPSA-N	514.585	3.759	30	40	KHEB	
COc1cc(OC)c([C@@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC	18198290	BLQBJRQQLKITLY-DLUDVSRJSA-N	522.558	3.745	30	40	KHEB	
COc1c([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c(c1OC)OCO2	100255291	MWPPNSYUFHZKFN-QHCPKHFHSA-N	561.499	3.668	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408909142	GDWUYQUCUVLZNK-FGSNJIQSSA-N	557.653	3.908	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2Br)cc1	408922170	DRNQUJBJPQZHJI-ZVHZXABRSA-N	566.455	3.796	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)OC)c(OC)c1	409297916	LOKCZCFZEIMGON-UHFFFAOYSA-N	600.207	3.769	30	40	KHEB	
CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)cc(I)c1OCC(=O)O	409333084	BUVWUVASXPMHQV-PJSLTAKOSA-N	559.407	3.985	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1	730315	KOPLJUDZTQEUAR-VWLOTQADSA-N	533.606	3.653	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	26779613	HZGWUGGVRRHYCK-SILNSSARSA-N	507.616	3.547	30	40	KHEB	
COC(=O)c1ccccc1NC(=O)C1=C(C)NC(=S)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1	98046116	OCAFNVOENIYUKJ-IBGZPJMESA-N	545.415	3.578	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=c1\s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccc(C)c(C)c2)c1=O	102667460	GXUXQXJLEOYJCK-KXIVTDMTSA-N	555.656	3.992	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc1Br	408859319	VQRUSYCCBMEMNK-SFQUDFHCSA-N	513.344	3.925	30	40	KHEB	
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2cc(I)c(OCC(=O)O)c(OC)c2)S1	408876480	PGEBZKZRZQVHGN-MFOYZWKCSA-N	554.362	3.972	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(I)c1OCC	408957826	UIAUATOOFVQXIY-WPZFTOAKSA-N	717.355	3.973	30	40	KHEB	
CN(C)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(=O)N2CCOCC2)c1	409277516	ARZMPYIXQKEPGL-UHFFFAOYSA-N	570.488	3.642	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	8818178	OTOFMITZZRLNKI-HOGKFDNTSA-N	518.994	3.748	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9361334	NUJNLHKDCSXRBZ-SSOJOUAXSA-N	503.555	3.979	30	40	KHEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc(C#N)c1=O	21548915	DAGLHUFLMACADQ-UHFFFAOYSA-N	500.338	3.922	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1OC	32505193	GBZIUSVVKOSRGQ-BFNGYNHWSA-N	515.440	3.855	30	40	KHEB	
CS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)OCC(=O)N(CCC#N)c3ccccc3)c2)cc1	102924608	BZNMWXBOEMCBOQ-UHFFFAOYSA-N	576.052	3.648	30	40	KHEB	
C=CCSc1nnc(NC(=O)c2ccc(CN3CCN(S(=O)(=O)c4ccccc4)CC3)cc2)s1	223552087	FBXKIGPVXBGOFH-UHFFFAOYSA-N	515.686	3.575	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408835242	YBLUAXKAMMHFAQ-IGSWSUAKSA-N	659.502	3.713	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1	408897802	UCHWUTBBEQJERB-HYARGMPZSA-N	509.403	3.838	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1C#N	408951836	NMFTWUCLJBDHNX-LKSGBPKWSA-N	629.670	3.666	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409279002	GBUCTPVWXPFFRJ-UHFFFAOYSA-N	504.587	3.573	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547211729	UZWHUHBVBOWESE-PDVHPOCTSA-N	691.155	3.535	30	40	KHEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(CC)C3)cc1	3007009	WKSMLDLDMDQETA-UHFFFAOYSA-N	503.646	3.528	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9232830	VKSOXBNUDFFGMT-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(Cl)c1	9328795	YKRCQPWSKLCCQS-JOCHJYFZSA-N	519.019	3.739	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317758	UBELZRHGHWXSMY-FBILQTODSA-N	562.838	3.625	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C3\CCS(=O)(=O)c4ccc(F)cc43)c([N+](=O)[O-])c2)cc1	102985479	XANQJQKPRQLYIN-LYBHJNIJSA-N	534.547	3.537	30	40	KHEB	
CCOC(=O)C1CCN(CN2C(=O)/C(=N\c3ccc(I)cc3)c3ccccc32)CC1	226758095	IBTOVSVXHUKASU-DAFNUICNSA-N	517.367	3.991	30	40	KHEB	
COC(=O)COc1c(Br)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408790661	XOWJLEHZKWANHD-HXUWFJFHSA-N	528.355	3.751	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408924362	IBDKTYWUYNFFMT-QKSFETHESA-N	567.063	3.871	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409089160	NHDHNDZKOBWGID-GOOXQAOHSA-N	521.042	3.659	30	40	KHEB	
CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)cc1	409169947	RJUVZLPVYBYERI-URGXXBAYSA-N	523.611	3.725	30	40	KHEB	
COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccc5c(c3)n(C)c(=O)n5C)CC(=O)O4)C2=O)cc1	1081801607	AEBKDQAETKEGRC-AOOMUMSASA-N	510.502	3.721	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994146	FVFPNVKSHXWYJI-SANMLTNESA-N	524.614	3.712	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)c4ccccc4)ccc3C2=O)c(OC)c1OC	13576977	DRLXJRPHEIHKBI-MFUBYVTQSA-N	519.506	3.650	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3[C@H](C)Cc2ccc3c(c2)OCO3)cc1OC	36083526	YWFZGWVMNHGDQW-VOAUIHGOSA-N	503.559	3.852	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972775	HFZJILWGAWAWHS-QAYQYMSWSA-N	522.446	3.961	30	40	KHEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	150344889	WCZQHCTZWXAWQV-GVPKHREUSA-N	747.886	3.547	30	40	KHEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1Oc1ccc([N+](=O)[O-])cn1	409399840	NMSFDPBJENJZPM-ODLFYWEKSA-N	534.481	3.992	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc(OC)c3c(c1)OCCO3)C2=O	524729211	JONABOBKMVYSSQ-UKDVYOIMSA-N	555.967	3.618	30	40	KHEB	biogenic
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Br)cc2)c1	11913853	QNTHHBIMLXXOAN-YLJYHZDGSA-N	520.401	3.613	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Br)ccc1O	20309081	SWSHVNLUSPCRPZ-OAQYLSRUSA-N	519.367	3.594	30	40	KHEB	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc([N+](=O)[O-])c1	22172722	YOQQLYYHPJJUJD-PIRIWWGTSA-N	520.582	3.994	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1Br	100618794	FBVDHMOZAJZAAW-DKOMQPSQSA-N	583.460	3.854	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918669	ZBWAKFNKDRNXJH-RIAQVNJKSA-N	548.680	3.989	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408807786	HQFCQZGWOSLCCS-WLJFKGHSSA-N	541.988	3.502	30	40	KHEB	
CCOC(=O)c1ccc(COc2cccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)c2)cc1	408939055	AXOUFQKIINWCQR-GGIIRPMHSA-N	646.697	3.963	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	408943534	FWBDCEAYCZOCIG-AXFPXMMMSA-N	619.631	3.694	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1	409310850	WZHOKRMREREHRP-UHFFFAOYSA-N	577.863	3.893	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1coc3ccccc3c1=O)C2=O	524730030	RVSPTHOCZXZFTJ-UKDVYOIMSA-N	535.936	3.944	30	40	KHEB	biogenic
O=C(COc1c(Br)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	1531384583	IPRXQJHTXFGOLL-MUFRIFMGSA-N	592.406	3.854	30	40	KHEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	1615811073	DIEUZIPSDUGWLD-GFJUHDTBSA-N	516.675	3.843	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	2704412	JGDFTPJPCVOAQW-KDSDTBODSA-N	532.618	3.546	30	40	KHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102927113	IUWYKFJYTWUPKQ-PMABHTPKSA-N	520.626	3.943	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918663	UOYVQDADFDNDIO-DBEZWULQSA-N	593.677	3.897	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC(=O)O)c(OC)c1	408794252	RSAGJVOPDLEQIX-IBGZPJMESA-N	561.328	3.505	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408858691	KSVMAHNLZQWEOJ-ZTJHJZSNSA-N	579.634	3.978	30	40	KHEB	
C=CCOc1c(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)cc1OC	408952385	OBASDTIQJBEUBJ-AWQTYOERSA-N	633.496	3.543	30	40	KHEB	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	70691678	GXNNYSDWRVKVJY-CESIWENTSA-N	520.707	3.652	30	40	KHEB	biogenic
O=C(CSc1nnc(COc2ccc(F)cc2)o1)Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1	97979995	ZYJQYCXNRGJFKT-UHFFFAOYSA-N	533.607	3.769	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)cc(I)c2OCC(=O)O)C1=O	101239185	DJDKRLZQXYYRNH-VZUCSPMQSA-N	524.130	3.739	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316201	SKYSGNFERZMRNJ-DNRSRTTPSA-N	552.900	3.619	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N@+]5(C)[C@H]6C[C@H](OC(=O)[C@H](CO)c7ccccc7)C[C@@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	257199303	YSERMVLNNCPEPQ-BGYKKZLJSA-N	732.891	3.781	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C1=O	409140485	FMJHNGUSYZQAFM-WOJGMQOQSA-N	565.339	3.925	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409296537	TYTXSVFMUXOYDM-LBPRGKRZSA-N	503.309	3.925	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc3c(c1)OCO3)C2=O	524730449	JLPIORYPTNGBLD-BAKZXQNTSA-N	511.914	3.567	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)O)c(OC)c1	1531297021	CNJLVSGEGIDVFF-XIXVAHAYSA-N	518.364	3.863	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1C	8897415	JQJGHMLFKALAKK-DEOSSOPVSA-N	523.630	3.626	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	102986850	JVXGTBUYNGLQDY-FBVAVVIOSA-N	573.678	3.886	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	253531204	YSERMVLNNCPEPQ-RGJAGESWSA-N	732.891	3.781	30	40	KHEB	biogenic
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1OC	408812600	NEOSXNJNZRJASU-OXWVMCNISA-N	566.639	3.793	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	408825422	JVHUDZWCCGWJLS-IGSWSUAKSA-N	628.488	3.732	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408996520	PUPJCQSPHLULSE-GOOXQAOHSA-N	504.608	3.631	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409283890	SISXGVTZMZIYGP-UHFFFAOYSA-N	536.770	3.764	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	409340685	AQCMDSCNWDCCCO-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cc(OC)ccc1OC	9233598	MCBRUKFSKKQPEC-UVDRRRQGSA-N	527.618	3.589	30	40	KHEB	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	13865456	LRUMHJWUSZOFLY-SMPUDCNGSA-N	505.040	3.992	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cccc(OC)c1OC	20219794	FCMKZWLMTRLIRJ-XMMPIXPASA-N	506.603	3.970	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635390	IFXQXFZQEMGTMJ-DNRSRTTPSA-N	508.449	3.510	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(N)=O)n(-c3ccccc3C(F)(F)F)c2=O)cc1OC	97981854	KDRDDTGRSPUSFR-NRXYQBEXSA-N	617.609	3.776	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1	102928491	VDYYTBQWERSZPP-NPJIAGGLSA-N	504.587	3.571	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccccc1I	408743152	UYOCAFZJWMSXEN-IDTCLIEOSA-N	528.169	3.820	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC)cc4)c(=O)n32)cc1	408845070	FAQUTVNFKUNJLR-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1	408952274	NWRICNMQALLABU-CCNOKAPYSA-N	618.643	3.515	30	40	KHEB	
COc1cc(/C=C2\SC(=N)[C@@H](c3nccs3)C2=O)cc(I)c1OCC(=O)O	409337631	WISDYXQOSQGELL-NDVABJKMSA-N	516.338	3.638	30	40	KHEB	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3CC(C)(C)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O	1569986091	PKDCCWOXZIHRIH-SHJRZTIXSA-N	783.997	3.718	30	40	KHEB	
CN1C(=O)N(C)[C@@]2(c3ccccc3)NN3C(=N[C@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O	12416606	IQQMFWLPALEOJT-VSGBNLITSA-N	507.575	3.903	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	27021497	WUEPKDSVFWCMLZ-QNGOZBTKSA-N	521.643	3.856	30	40	KHEB	
CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O	36612572	SLWVXRFRZZBQIZ-UHFFFAOYSA-N	506.580	3.638	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1	53340663	TWJRZJKAYWMRGO-JOCHJYFZSA-N	539.430	3.624	30	40	KHEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc([C@@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21	97947182	BMGSXTPKPYAETK-MUBPVYAGSA-N	502.596	3.898	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	97968493	RRVWLVYLXLKQAV-AYWGPLOBSA-N	534.037	3.743	30	40	KHEB	
C=C1C(=O)[C@]23[C@H]4[C@@H](OC(C)=O)C[C@]1(OC(C)=O)[C@@H]2OC(C)(C)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@@]41C	100359573	OIXLIHYKMPAROR-IKXQPYAPSA-N	532.630	3.663	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	101313303	SMOQIYKLZQGYDU-AHKFUKCMSA-N	546.509	3.582	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102537714	VJHLPAUMJHPZMD-NXLSWJSLSA-N	536.581	3.603	30	40	KHEB	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118918925	HNVKQHIRCIHFPJ-OFIFORPUSA-N	514.663	3.806	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223441626	PZELETDCWZLYFJ-MHZLTWQESA-N	523.630	3.660	30	40	KHEB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)o1	408725875	JAKVIMHPTLNKRP-WGOQTCKBSA-N	500.519	3.796	30	40	KHEB	
O=C1c2ccccc2C(=O)[C@H]2C=C(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)C=C[C@H]12	408741985	OSPGCISTNCBYLG-WOMNCEEXSA-N	534.391	3.649	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC	408820381	XMDWKGBFMSAAEH-FQEVSTJZSA-N	501.402	3.963	30	40	KHEB	
COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409285468	XHJPMKSFWOWWDM-UHFFFAOYSA-N	515.408	3.957	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193227	JBLYBNUPDZEBBE-ADSBAMQRSA-N	517.626	3.841	30	40	KHEB	
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692212	AOAPAYABMHKKSZ-CRBIXWAESA-N	531.694	3.557	30	40	KHEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102862177	CDMJNCBPGPQGHQ-NXLSWJSLSA-N	512.603	3.875	30	40	KHEB	
C#CCOc1c(Br)cc([C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OC	408565743	MBUCMDSUZBZZGQ-WKKBNRPRSA-N	512.360	3.524	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408828944	OGIMLGYOYHJXTK-FVIVVMBBSA-N	504.608	3.680	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408940610	CDPCTCBPIBKSBT-SLAATXNZSA-N	728.391	3.674	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(F)cc1	408958537	WFZLSMUKCPSYPS-DPRDKXMKSA-N	622.650	3.934	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C	409299286	PQKZUPZSROLCHP-UHFFFAOYSA-N	503.309	3.588	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1	8893041	ZUMUREBQAXKFOO-SANMLTNESA-N	506.599	3.951	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1OC	32503925	WYVJOLOHBRDASL-IJSGXKNNSA-N	515.440	3.855	30	40	KHEB	
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@@H](C)[C@]2(C)O[C@@H]2[C@H]3/C=C/C[C@@H](C)C[C@H]1O	100061900	QTAIHYVDCKOYHV-UIHLMTCBSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OCC)cc3)C2=O)cc1OCC	408800923	RYESVZJZDAHKDX-LDADJPATSA-N	541.354	3.703	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409195568	JEWMEWBKXZDSEO-PXLXIMEGSA-N	633.464	3.823	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OC	409321298	FNMKFWSRSCXHMY-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	1531325639	YSZAJXMZAXMNGW-PYWPZVNCSA-N	557.445	3.801	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)cc(OC)c1OC	15880023	PHYBJCDXCMOAAP-QJQUAVMFSA-N	509.555	3.793	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939664	DAGDKBZJUOWHHN-PUAOIOHZSA-N	538.553	3.869	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102596944	YVNFRMFNIMVNSF-CZNAVJSXSA-N	542.604	3.774	30	40	KHEB	
C#CCOc1c(Br)cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OC	408820382	XMDWKGBFMSAAEH-HXUWFJFHSA-N	501.402	3.963	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408835187	MXGPKYITRCWACU-LJJBLSSYSA-N	627.473	3.770	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408926947	NWOCXVKAXGEHQZ-QARYAGPDSA-N	686.524	3.932	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)cc2C)o1	408951338	NCOGLDSUCYOZOQ-BKUHZTJKSA-N	606.632	3.562	30	40	KHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837023	GYRQDBKQKRTUBV-NFQMXDRXSA-N	518.610	3.875	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	20228937	AGPFXFHEHGBNRT-AREMUKBSSA-N	522.598	3.569	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	24147577	SGNGCGWXLCHDSM-PMERELPUSA-N	517.626	3.597	30	40	KHEB	
C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)COc1ccc(I)cc1	59931521	SPWNURPHCHWODO-UHFFFAOYSA-N	535.338	3.952	30	40	KHEB	
COc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C/c2cc(OC)c(OC)c(OC)c2)c(=O)n1-c1ccccc1	97968716	JWEKVRUKQMZDGW-GWHYABENSA-N	543.601	3.725	30	40	KHEB	
CCCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97970284	COJQEWIZHYBNFH-NDEPHWFRSA-N	566.651	3.946	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102498201	JDGDNWLVPSJPMF-MRJHHRETSA-N	512.360	3.872	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N@+]5(C)[C@H]6C[C@H](OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@@H]65)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	253531202	YSERMVLNNCPEPQ-FSEJEVCKSA-N	732.891	3.781	30	40	KHEB	biogenic
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1OC	408812592	NEOSXNJNZRJASU-FHMSYZJOSA-N	566.639	3.793	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC	408835144	MOYWBLLDJYCAEI-CSJROMOCSA-N	546.645	3.606	30	40	KHEB	
C=CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408942460	DORVCWCLZUQENM-MSNSGGQWSA-N	633.496	3.543	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccccc1F	408945556	HSXGPNAGIKMXQZ-QPFMNXPFSA-N	592.624	3.925	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OCC	408957819	UIAUATOOFVQXIY-IUEPJTOMSA-N	717.355	3.973	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(N(C)C)cc2)c1C	408957934	USRGXIIKHWETEE-LXGKMXDOSA-N	604.708	3.681	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	102883200	FUIPYAGYVCBXCL-JBCNATCCSA-N	517.648	3.939	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	408769511	NDTKIFAYOGNXEA-NFYDWNOTSA-N	627.513	3.599	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409115810	KUHYLHRTCIRMOC-UHFFFAOYSA-N	553.637	3.852	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Br	409406071	JJRPGDHPOJOTHB-VCSATFKPSA-N	570.234	3.692	30	40	KHEB	
C=CCn1c(S[C@@H](C)C(=O)N2CCC(C)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514292899	PVTDOQGMFFTKMT-IBGZPJMESA-N	505.710	3.901	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c(OC)c1OC	70707561	VDYGEGBGFPDGRM-ZPZBNPFISA-N	533.533	3.520	30	40	KHEB	biogenic
COc1ccc(NC(=O)/C(=N/Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2OC)C(C)=O)cc1	101579129	NOQQSUQINFZGPU-ZZIIXHQDSA-N	526.571	3.509	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	102888655	MNPCYYGYULXGOJ-HOGKFDNTSA-N	528.970	3.631	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102930227	DVVLOAFYCHSGKH-IUKMQXEJSA-N	521.017	3.978	30	40	KHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1	102944389	UPLXSFWWGZWJJQ-DAFNUICNSA-N	546.390	3.584	30	40	KHEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223233103	QJOSOLHEYQWNJE-GDLZYMKVSA-N	563.720	3.868	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C(=O)NC1=S	408903138	UXVFNXDTJKLNTL-LICLKQGHSA-N	593.399	3.990	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(I)c(OCC)c(I)c1	408951324	NBICFAKVFPBWOU-PWJUKLMESA-N	764.355	3.815	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408982255	JGOHBSGZHNRWTK-ZHGFHMGHSA-N	580.662	3.965	30	40	KHEB	
CCC(C)(C)C(=O)ONC(=Nc1ccc(F)c(Br)c1)c1nonc1NCC[S@@](C)(=O)=NC#N	953067892	HZXDVRSHIPIHDQ-MGBGTMOVSA-N	544.407	3.524	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)c(O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8397853	QLENNVHHEPIIOB-DKOMQPSQSA-N	647.931	3.949	30	40	KHEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@@H]3CC)cc2)sc2cc(NC(C)=O)ccc21	100875865	HEIMQLZYQYYTCF-MZWSHWQKSA-N	524.668	3.989	30	40	KHEB	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@@H]3[C@H]4C(=C)C(=O)O[C@@H]4C[C@H](C)[C@H]4C=CC(=O)[C@@]43C)[C@@H]12	103866718	PCLGLSWYMVOCFV-KVLOANETSA-N	620.695	3.778	30	40	KHEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(CN(Cc3ccccc3)S(=O)(=O)c3ccc(C)cc3)o2)C1=O	408871829	XPTSNLZWIPSUKE-BUVRLJJBSA-N	506.580	3.939	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408947955	JXUBUHDZXWOZHY-AXFPXMMMSA-N	619.631	3.694	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc(OCC)c1O	409017530	RYKUBXKPBCHMEK-NTWBUQQASA-N	608.713	3.665	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409072268	BMGKFVWRUMCGRO-CJLVFECKSA-N	518.547	3.858	30	40	KHEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3CC)cc2)C1	409133384	TUTRWKWGSOZKNN-SFHVURJKSA-N	514.420	3.993	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409282710	QCMCOXVHTKAOCJ-UHFFFAOYSA-N	577.863	3.893	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc(OCC(=O)O)cc1	604404967	KKMJRMWIPWEKRF-KZZUUTKTSA-N	598.004	3.832	30	40	KHEB	biogenic
C=CCN1C(=O)S/C(=C\c2cc(Br)cc(I)c2OCC(=O)O)C1=O	2178003	DJDKRLZQXYYRNH-WZUFQYTHSA-N	524.130	3.739	30	40	KHEB	
C/C(=N\NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)Cc1ccccc1-2	16035529	NCSQCXZPSUFHED-MTDXEUNCSA-N	506.653	3.989	30	40	KHEB	
C=CCSc1nnc(-c2ccccc2NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)o1	17043670	QJYSMKZGYLPFTL-UHFFFAOYSA-N	521.020	3.941	30	40	KHEB	
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317793	LOFLJSOFVXERIH-ZWTLYLSISA-N	546.839	3.789	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1	408824759	JFTSBGYLJGUWKH-FCKOQQNDSA-N	538.025	3.753	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCCOC)=C(C)N=3)cc1OC	408969833	VHVRUTBYFOLWMB-OGRZUZBBSA-N	671.566	3.615	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br	409046780	LYZVHIIEFPLXPQ-NTEUORMPSA-N	504.134	3.890	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)OC	409365385	ZHZQUKIPODMCKX-LLVKDONJSA-N	569.206	3.848	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1	409403511	IGFRYWUACTUOTH-WWLNLUSPSA-N	542.329	3.740	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1O	524731178	MPXOQYHJGYVWTJ-NJAKMQSKSA-N	513.930	3.552	30	40	KHEB	biogenic
C#CCOc1cc2c(cc1/N=N/c1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2	1889281967	CIYTYUXHBRPGPQ-ULIFNZDWSA-N	616.664	3.756	30	40	KHEB	
COc1ccccc1/C=N/n1c(-c2ccccc2OC)cc2c(C#N)c(=O)n(-c3ccccc3)nc2c1=O	16228353	WSWITOBIVCKOHU-FDAWAROLSA-N	503.518	3.985	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	35877277	SNQPUVQCUCCBCB-VQUVXCFPSA-N	503.617	3.613	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2OCO[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150363945	OHUNTOAZURMMNX-AXCRSINUSA-N	640.754	3.627	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC#N)c([N+](=O)[O-])c1	409323986	QJVTYWMCEXQVIW-UHFFFAOYSA-N	500.309	3.813	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409359880	YONVFZWWJYLOFB-UHFFFAOYSA-N	539.298	3.963	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)OC	409406576	KLFQALGSFFYIOU-VCSATFKPSA-N	525.783	3.583	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	409407277	MBLBAPSVPKPGJF-HZVDNRATSA-N	541.314	3.986	30	40	KHEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1	604405494	OVWHASSEUIBLKN-RKBOMJOMSA-N	522.945	3.502	30	40	KHEB	biogenic
COc1cc(Cl)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	1531142681	NINMFWQWGVASBH-KALUYTGESA-N	521.799	3.865	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccc(F)cc2Cl)c1=O	97999300	GLSYLTIIZPXEDQ-UHFFFAOYSA-N	521.932	3.849	30	40	KHEB	
CCC(=O)C1=C(C)N=c2s/c(=C\c3cn(C)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	101510027	JHZLRCPROGKWSN-ZSJKCPIUSA-N	531.634	3.732	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102893339	CLGUMAXMFDUUOF-IUKMQXEJSA-N	540.613	3.637	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	106756429	FVSXZGUPNGAZPO-AQTBWJFISA-N	507.406	3.909	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	109872128	KANQYWOJTSLYKC-WLGHQHAYSA-N	536.675	3.963	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408949087	LITSBWPCBUHFCH-OZORCGAZSA-N	591.448	3.526	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1O	409033789	LSYXXWYFAYYMCS-FOOJEKODSA-N	504.608	3.631	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	409373442	STIVVJDREOUPHF-UFFVCSGVSA-N	514.345	3.605	30	40	KHEB	
C#CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c1Br	409402590	XCLLOQFXHQBIAI-JYRVWZFOSA-N	568.174	3.705	30	40	KHEB	
COc1cccc(CCn2c(N)c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c3nc(C#N)c(C#N)nc32)c1	1806040	OPHWEPBYFIYDRV-UHFFFAOYSA-N	541.369	3.674	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1Cl	8859537	WZLCKCKODOSIPZ-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OCC)c2)cc1	8892920	GWBVYEODPGVLJS-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCC[C@H]3CC)cc2)sc2cc(NC(C)=O)ccc21	100875862	HEIMQLZYQYYTCF-XTXFTEQFSA-N	524.668	3.989	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311588	YVQRLSIXEVBZET-JLBSRVSVSA-N	533.828	3.922	30	40	KHEB	
CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]12C	299888869	ILKJAFIWWBXGDU-HLWQSHAJSA-N	502.579	3.524	30	40	KHEB	investigational
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OCC(=O)OC)cc2Br)C1=O	409055058	XYFYDTAJBTUNTO-ODLFYWEKSA-N	576.421	3.871	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)cc1OC	409205049	NQHBVWSYSVEVJB-RGVLZGJSSA-N	606.394	3.758	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	409306453	PHQKVEBPNIPPQF-UHFFFAOYSA-N	557.445	3.585	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(N)=O)c(OCC)c1	1531319385	OTMMGRYCQKGAEO-LGJNPRDNSA-N	501.381	3.647	30	40	KHEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	79216715	BLTRAGANRRZXTM-CTXMUOBZSA-N	722.876	3.628	30	40	KHEB	biogenic
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	109391468	VUUWFBPQZXUKTG-ZGOFBEGVSA-N	546.645	3.606	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	408947953	JXTLFEMYBCAJCY-MQSIPVOJSA-N	593.593	3.684	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034392	QNGHEWWTZSBESO-OXDPQRGISA-N	641.702	3.804	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC#N)c(I)c1	409288559	HSMYFYNWKUIELG-UHFFFAOYSA-N	523.128	3.857	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	8443339	UYNXXXRGUKEKBB-XOBACGFXSA-N	613.486	3.863	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	9282465	ZKZYSJJTWAWJKE-QFIPXVFZSA-N	504.499	3.890	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1Br	33673598	MYGMDXLQIZRDEE-PEECDGGASA-N	522.392	3.642	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	34849415	LIVYMMQSNQWCLK-UHFFFAOYSA-N	503.987	3.969	30	40	KHEB	
COc1cccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)c1OC	70687477	ZVTQKMMWAIIGFJ-LSLPIPIXSA-N	542.717	3.755	30	40	KHEB	biogenic
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	100371985	FRRYIFUYUUGIHA-UDWIEESQSA-N	526.387	3.954	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	101309606	SMEGQQIPGZRGHD-OGABMLMYSA-N	551.637	3.702	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311156	GWERAAHUPGADSI-PNCMATSFSA-N	519.483	3.894	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]14C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](C[C@H]3OC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	103214165	BUIOICHSTAZKPY-DZAATXTJSA-N	532.630	3.663	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	217339044	CHCPHKIHFYDASB-BVPPNLGNSA-N	524.658	3.986	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2	306122901	ANZJBCHSOXCCRQ-HKSDQXDYSA-N	738.300	3.834	30	40	KHEB	
O=C(O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1I	408911449	NJJUYPBSDRIUJR-WSVATBPTSA-N	567.077	3.713	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	408954936	PTYBWSYRZLFALW-LXGKMXDOSA-N	604.660	3.795	30	40	KHEB	
COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3OCC(=O)N3CCOCC3)cc12	409301957	DPHQERIRSXJSOP-UHFFFAOYSA-N	538.560	3.938	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409341709	GGZXCEKIDDTHMD-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1OCC#N	409398779	CQHWAVDULIXANE-UVTDQMKNSA-N	521.165	3.974	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	8835486	XOWQAIUVKHXXKD-VWLOTQADSA-N	519.554	3.730	30	40	KHEB	
COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccccc1	16606310	JLJMWRZZYOZNDH-SDEVNZIBSA-N	523.502	3.727	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C)cc2)cc1	27988060	NNUNGKOPBFTWJB-HSZRJFAPSA-N	500.617	3.640	30	40	KHEB	
CCCCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	57054022	VOVAPRHGZUJWEP-QFIPXVFZSA-N	514.630	3.984	30	40	KHEB	
CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	97968957	CSXYRGXALRAJHI-TUJHGFBRSA-N	574.500	3.922	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310127	KGTCSTISEVNVPW-FQCZDGKXSA-N	531.439	3.691	30	40	KHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCN2CCOCC2)ccc1O	102713527	VPYVUQNBHQRBBD-UUALVTFQSA-N	538.641	3.888	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858912	RPFZYKHVOXCPJY-OQLLNIDSSA-N	534.160	3.899	30	40	KHEB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118913184	CIWBQSYVNNPZIQ-BXXIEKNJSA-N	504.595	3.818	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	408823120	DRTWHPXUMJCEGF-YJADQXIJSA-N	552.450	3.772	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(C(C)C)c2ccccc12	408942675	DXTDQSKZNMMMSJ-WTVUJOPASA-N	549.628	3.743	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Cl)cc1Cl	408959266	YZCGVTSJNKGYCF-MKMNMNSVSA-N	537.400	3.514	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408998743	QFZVOUXQPCDQPA-GVMLUORFSA-N	564.660	3.648	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409095326	HEBFNEMQCCAIRS-OGRZUZBBSA-N	594.531	3.887	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390322	UMJKVZSWJWIJIM-UUALVTFQSA-N	562.651	3.785	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc(OC)c1OCC(=O)N1CCOCC1	1531177957	RBAMKMAWKBBNIP-UVHMKAGCSA-N	608.287	3.612	30	40	KHEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)ccc1O	1547138899	HRYIDRVXARJKOS-MPWIDKEBSA-N	580.981	3.584	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C	9192134	LDASJSCIBQRMTQ-JOCHJYFZSA-N	504.499	3.890	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	36638688	BXKCHBHCHGGCDR-KLWPSEGUSA-N	519.483	3.894	30	40	KHEB	
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	85907043	JLJKKFQQVJVIEC-OZXNFDRGSA-N	573.731	3.516	30	40	KHEB	
CCCCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	97982144	PBNWSTCJAXZWLW-MCMRFMRISA-N	548.662	3.607	30	40	KHEB	
COC(=O)[C@H]([C@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@@H](C(=O)OC)[C@@H]1OC(c2ccc(Cl)cc2)=CC1=O	100928987	NRTKKFRHCRWLTR-WAPCQROESA-N	531.344	3.890	30	40	KHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@H]21	101317208	RPKMUBZJDYTUTC-YQWZBSQQSA-N	502.658	3.673	30	40	KHEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102880086	LFMFDUAIARSFND-KXCNXCNDSA-N	506.599	3.553	30	40	KHEB	
O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	102961797	BSHYHCCJNRUKNU-OKPNVDCHSA-N	506.550	3.787	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccccc1Br	408530951	GBHCHGPMVLPFSI-GFCCVEGCSA-N	512.101	3.655	30	40	KHEB	
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409274964	HACXMUQRKUXRJC-UHFFFAOYSA-N	508.756	3.954	30	40	KHEB	
C=CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1	1889252849	JTHZOYNKNSKWOU-MRXNPFEDSA-N	513.417	3.556	30	40	KHEB	
O[C@H]1O[C@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@@H](O)[C@@H]1O	2049246199	TYDXCIWPCNLGFD-DMAGGPPCSA-N	640.283	3.593	30	40	KHEB	
C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(I)cc1	22257892	NRAWNBKENNHMEI-UHFFFAOYSA-N	505.312	3.943	30	40	KHEB	
CC[C@H](C)[C@H](NC(=O)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)C(=O)O	70696913	CKUPKSMEYGZKGK-DAXFRMBJSA-N	559.700	3.757	30	40	KHEB	biogenic
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	163983172	MFODWPDTDWYWSD-NLZIUFDSSA-N	646.503	3.985	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc3ncccc3c1)C2=O	524729583	ZJGFCICBTMKSQI-UXYCCVNUSA-N	615.042	3.737	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	97981958	JNLLULVMZNGXQJ-VDZPOYGUSA-N	566.661	3.826	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	105681095	LEWHMTFLYDWXAH-PRLWALMFSA-N	576.671	3.615	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1	245229315	TZIZYSLSQZSYOV-DFFQFHJCSA-N	529.684	3.732	30	40	KHEB	
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1	408864856	AOSAIPVJHXKXMT-APUHAEHTSA-N	573.343	3.928	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C(=O)NC1=S	408903520	ZBUVCRZNPRBKHZ-LICLKQGHSA-N	544.427	3.596	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)c(OC)c(OCC)c2)C1=O	409085553	ZVKUYYABLDFTEN-UVTDQMKNSA-N	531.368	3.656	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1	409086002	XWLUYKITYOJIJO-NTWBUQQASA-N	536.613	3.785	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	8452215	DKGGGZASZXJBTA-LBKCIFGTSA-N	534.634	3.770	30	40	KHEB	
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692213	AOAPAYABMHKKSZ-HZALMHLVSA-N	531.694	3.557	30	40	KHEB	biogenic
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	150344881	WCZQHCTZWXAWQV-GZRQVYFUSA-N	747.886	3.547	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)c2ccccc21	408947685	QTRSHPWRSJUMDH-GSJFZTJBSA-N	555.656	3.712	30	40	KHEB	
NC(=S)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(I)c1	409383754	DZYGRWVFXXXCPC-FBCYGCLPSA-N	582.161	3.550	30	40	KHEB	
CCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(=O)CC)C[C@@]21C	8788991	XOTZOZXTPNJWFB-OKCRLJKSSA-N	504.595	3.818	30	40	KHEB	biogenic
O=C(Oc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccc(Cl)cc1Cl	8856898	LAOGXWBFNHQKTR-LQKURTRISA-N	558.426	3.517	30	40	KHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837028	GYRQDBKQKRTUBV-HRFSGMKKSA-N	518.610	3.875	30	40	KHEB	
COc1cccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)c1	16754904	MPKIGTSRIYYVAM-IPVOUAOMSA-N	501.611	3.979	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309041	QTIUYBYTPYFZPI-HSZRJFAPSA-N	500.979	3.745	30	40	KHEB	
COc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/Nc1nnc(C(C)(C)C)c(=O)[nH]1	28114228	LBTMJNWREMJXOD-WYMPLXKRSA-N	500.353	3.899	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	97951196	DNNARVUERWVWPT-BXVZCJGGSA-N	545.617	3.794	30	40	KHEB	
Cc1nn(-c2ccccc2)c(N2CCCC2)c1/C=N/OCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1Cl	97982612	ZISVIAYCVYKAPW-JVWAILMASA-N	545.065	3.674	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC	102557193	DNOMOQFOERCRAX-IUKMQXEJSA-N	509.555	3.880	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C	263596228	FKKVFHDDYXJFFL-IKNWDNSMSA-N	808.926	3.993	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OC	408959430	ZPOMQKPBMDMOER-NYHZCKRISA-N	567.426	3.523	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409103695	FCJYVMMAJYNRHO-QVOHLBINSA-N	559.688	3.523	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409289821	IJIRGZOICDVRQA-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634733	VAWZCMMULBEZQV-HKKHXYRBSA-N	508.449	3.510	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1	101315996	ZEGHBFNMVHEKTO-QVYPKILJSA-N	529.865	3.955	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102932206	MNCHASIULYUYJO-NPJIAGGLSA-N	536.581	3.603	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC	408778995	ONXRGLCHRBSPEP-GZTJUZNOSA-N	530.318	3.677	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OCC(=O)O	408783276	NNWZEBOUFJGUHM-VCHYOVAHSA-N	513.344	3.924	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1	408955908	QZHFQYHBOBWYNZ-CBXWFWILSA-N	622.650	3.934	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC	409408848	ZPLVMYCKRGMDBS-UHFFFAOYSA-N	502.483	3.804	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972773	HFZJILWGAWAWHS-JQBIEYAESA-N	522.446	3.961	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c1C	102930700	KLOXJEPCPFNXET-COUQNMRISA-N	530.021	3.606	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I	408834523	WKLIEIRYAZWAKL-NLZIUFDSSA-N	598.462	3.723	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O	409184899	ILSDUXYDLRHQES-HYARGMPZSA-N	503.486	3.551	30	40	KHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409366155	ZNJJLCDYNAGWTP-UHFFFAOYSA-N	521.643	3.809	30	40	KHEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CC(C)(C)NC4(C)C)cc2)C[C@@H](C)O1	8881809	ACZWHSMOFIBEHC-HZPDHXFCSA-N	516.689	3.829	30	40	KHEB	
N#C/C(C(=O)Nc1ccccc1Cl)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1	9281165	BWMKLSOIMUFSOU-WAFZPUJNSA-N	502.939	3.602	30	40	KHEB	
COC(=O)[C@H]([C@@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@H](C(=O)OC)[C@H]1OC(c2ccc(Cl)cc2)=CC1=O	100928989	NRTKKFRHCRWLTR-NEWJYFPISA-N	531.344	3.890	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408981302	ANKCXOBKZBKHAL-RWDZFFNTSA-N	550.636	3.956	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccccc1	408989830	VFAZYDPDURRMMM-OCKNXMHGSA-N	521.598	3.838	30	40	KHEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2Cc1ccc(Cl)cc1	8809364	QXPKFLDUICQGLP-KTRUABRBSA-N	513.783	3.959	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1OC	20190476	XKICGQFJHPWEPT-NRFANRHFSA-N	503.393	3.996	30	40	KHEB	
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](OC(=O)CCC(=O)ON3C(=O)CCC3=O)C[C@]12C	70701223	AKEJUQGOAIWLDQ-PMGFRKSQSA-N	527.614	3.633	30	40	KHEB	biogenic
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@@H](OC(=O)CCC)[C@@]1(O)[C@@H]2OC(=O)[C@@]1(C)O	76945751	IXFPJGBNCFXKPI-GLZVDYQUSA-N	650.762	3.928	30	40	KHEB	in-vitro
COc1ccccc1[C@@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C(=S)N1CN(Cc3ccco3)CN=C12	97957245	MCDIRFIZOXXFAR-RTVRTQBESA-N	526.622	3.973	30	40	KHEB	
Cc1c(C)c(S(=O)(=O)N/N=C/NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)O)c(C)c2c1OC(C)(C)CC2	100007805	LNTBOXLAFGSUJO-QHCPKHFHSA-N	574.700	3.686	30	40	KHEB	in-vitro
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	100724041	QHRBSIMVKQICJU-VZIOXZNFSA-N	528.989	3.774	30	40	KHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313800	KDJAVTGRXZVXHK-VDLDRNGKSA-N	518.610	3.719	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408833565	SZCJMGQFYRNQOP-WLGHQHAYSA-N	504.608	3.549	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)ccc4O)c(=O)n32)cc1	408859528	XUDBBHLSORBXMR-CVGPFBNFSA-N	510.999	3.722	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1	408958110	VFNCOQGREWJTTQ-XYRURYQLSA-N	604.660	3.795	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)cc1OC	409275298	TZKLEFDUPDMNHU-PDGQHHTCSA-N	507.406	3.765	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409289823	IJIRGZOICDVRQA-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cccc(S(=O)(=O)N(C)C)c2)[C@H]1c1ccc(C(C)(C)C)cc1	16742204	CYEGMMIRGDEFJX-XMMPIXPASA-N	527.687	3.764	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20234228	UNIIGHFMICUJQN-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
COc1cccc(NC(=O)/C(C#N)=c2/s/c(=C/c3cccc(Br)c3)c(=O)n2-c2ccccc2)c1	101240802	SDMKPOQAVZXWAJ-PPEQAPDZSA-N	532.419	3.812	30	40	KHEB	
COC(=O)CN1C(=O)S/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O	205813345	SHJLERBXKVFYPO-GIJQJNRQSA-N	564.357	3.960	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(OC(C)=O)cc2)c1C	408957314	SQJHVHNKMSWOLH-URYXAQPSSA-N	619.675	3.540	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1	409299546	TZHKMZBFVVHOCO-UHFFFAOYSA-N	583.224	3.807	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1C	409359469	OKFOQBPWXIXYPK-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390443	VJMLAXMXRMHIAS-MYXKAAJQSA-N	608.514	3.861	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557559	OKZPORNVQOUXFH-YRVHBCJASA-N	504.583	3.926	30	40	KHEB	
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC(C)(C)CC)c1cccc(OC)c1OC	12491372	PMOPYMRHJIURRY-HSZRJFAPSA-N	500.596	3.780	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102879446	FGOLBNPHDCGNKK-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408970913	AQEMSLLEQJYAHF-OGRZUZBBSA-N	641.540	3.607	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(OC)c1OC	20132289	ZRMRKXVJAAXYJO-HSZRJFAPSA-N	527.618	3.746	30	40	KHEB	
COC(=O)[C@@H]([C@H](C(=O)OC)[C@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@H]1OC(c2ccc(Cl)cc2)=CC1=O	100928985	NRTKKFRHCRWLTR-ZJZGAYNASA-N	531.344	3.890	30	40	KHEB	
CO[C@H]1OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	4921671	JCSXKIONPSDJBE-VNAWGFGGSA-N	526.563	3.523	30	40	KHEB	
CC1=C(CN(CC(=O)O)CC(=O)O)C(=O)C(C(C)C)=C/C1=C(\c1ccccc1S(=O)(=O)O)c1cc(C(C)C)c(O)c(CN(CC(=O)O)CC(=O)O)c1C	95612740	VWUBLPRLXIMEGH-LSWMGQQCSA-N	756.827	3.797	30	40	KHEB	
C[C@@H]1S/C(=N/N=C/c2cccc(OS(=O)(=O)c3cc(Br)ccc3Br)c2)NC1=O	97983684	YJLVRHKPENJNGA-YPZZKDGISA-N	547.250	3.921	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)c(OC)c1OC	100988985	OUJIQHAOZNFPRM-HUXNUGHDSA-N	541.629	3.683	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)cc1	102922984	DJCKUPJHLOSEJU-PKNRUHJYSA-N	553.666	3.927	30	40	KHEB	
COc1ccc(C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)C(=O)O)cc1	118921286	HVIBYUDKRWRRHK-IMIUDZSCSA-N	623.743	3.963	30	40	KHEB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@@H](C)CCC(=O)O)[C@]12C	257380396	ASPCIAWQVXVATP-FMIQERPYSA-N	516.631	3.676	30	40	KHEB	endogenous,in-man
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1F	408948197	KHALDXKOZOSRNW-DPRDKXMKSA-N	622.650	3.934	30	40	KHEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	604404046	ADEDLQMAAZNEPD-HRGKPLJHSA-N	530.533	3.823	30	40	KHEB	biogenic
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1-c1ccccc1	5956204	IOXMZMWJCFYGHZ-UKWJTHFESA-N	542.613	3.751	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8441347	SVEADNYQHLBLRO-RUZDIDTESA-N	506.555	3.751	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1OC	13811519	RPCZBVNWKNZYAM-LWHAXBPHSA-N	517.994	3.711	30	40	KHEB	
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)CC2)c1C	34800886	UOPKWXRTJQEPMH-MRXNPFEDSA-N	514.717	3.923	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102646864	BRDNHAQYKJKELN-IYGWJSLMSA-N	501.539	3.505	30	40	KHEB	
O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	137388957	AYLOUUCBACYHAB-UHFFFAOYSA-N	557.178	3.957	30	40	KHEB	in-vitro
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC	408911420	NLGWJKKXBNSQJF-WLGHQHAYSA-N	642.528	3.879	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(Cl)c1	408951816	NLVXBPJXDQWPSX-NEUFFVIJSA-N	567.426	3.523	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408956862	YVQQKJNWVLQXDZ-OVCLIPMQSA-N	515.316	3.808	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1O	409070381	ZAQZBISGCMBZNC-UHFFFAOYSA-N	537.350	3.894	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409101329	XVNUYHQECMBFNJ-INZJWMLVSA-N	517.651	3.677	30	40	KHEB	
CN1C(=O)[C@H](CC(=O)Nc2ccccc2[N+](=O)[O-])S/C1=N/c1ccc(I)cc1	12417008	AWPDEGOEXPVHMJ-LZICOFPGSA-N	510.313	3.790	30	40	KHEB	
C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	59176653	VFGPEMUQIWUAAW-UHFFFAOYSA-N	521.643	3.863	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102715580	YQOKMYURGNACJV-IUKMQXEJSA-N	503.555	3.955	30	40	KHEB	
COC(=O)c1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1	524729979	PUWLWCJKBPNAIK-YDWCZGDXSA-N	525.941	3.624	30	40	KHEB	biogenic
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)c1OCC(=O)N1CCOCC1	1531382771	LAZGQLVCVMFJDR-OCSSWDANSA-N	577.435	3.954	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102894460	WTSZOQCQBXTZGD-TXTDGAROSA-N	566.651	3.789	30	40	KHEB	
O=C(CC(=O)c1ccccc1NC1=Cc2ccccc2C(=O)C1=O)C(=O)NC1=C(Cl)C(=O)c2ccccc2C1=O	102985424	DVWNWQNIVXGREC-UHFFFAOYSA-N	552.926	3.693	30	40	KHEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	103857148	MVJXMZGJWZBBGY-UHFFFAOYSA-N	561.401	3.739	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OCC	409094039	CRTYQTSXMXEXIV-MHWRWJLKSA-N	529.352	3.690	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	1531142611	IJAZIJQAEFJDDH-MWYAZZEHSA-N	536.770	3.764	30	40	KHEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531163005	APQMRQCCCGDNGZ-MYKKPKGFSA-N	517.336	3.799	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	9348935	KENRAGVHNDITRG-CVGPFBNFSA-N	510.999	3.635	30	40	KHEB	
O=C1C(Br)=C/C(=C(\c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1O	100075219	OFGMIFSHIIPSLI-LCYFTJDESA-N	576.171	3.804	30	40	KHEB	
Cn1c(=O)c2c(nc(N(Cc3cccc(Br)c3)/N=C/c3cccc4ccccc34)n2C)n(C)c1=O	100127853	XIKGIFOFNNEBSP-RWPZCVJISA-N	531.414	3.927	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257199076	RHESVOZCQUDOQI-RKTBUKHVSA-N	638.802	3.900	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1cccs1	408770169	UGEZNSFZQLOHTH-XGHXRCDJSA-N	717.348	3.971	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC	408803079	LBQISWWEGDHAQJ-WOJGMQOQSA-N	544.345	3.985	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	408959440	ZQUVSLCBLUBHMG-IYLMENJESA-N	650.601	3.816	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034404	QNGHEWWTZSBESO-PSAPEEBNSA-N	641.702	3.804	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(=O)O	409295957	GOYMAJSSGDCQKN-UHFFFAOYSA-N	509.154	3.830	30	40	KHEB	
C=CC(=C)CC[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O	35464966	BEFBCLTWLOLKAQ-XXUAMJQKSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCCC)cc2)cc1	102859738	HYZBRAPWXKVFJB-CZNAVJSXSA-N	506.599	3.794	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408990983	YOQYXAXHPOJRSD-SOEBIRPASA-N	550.636	3.956	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	409390446	VJMLAXMXRMHIAS-QQYUXEJHSA-N	608.514	3.861	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97954430	GWIDEMCVTGCUGI-XHCCPWGMSA-N	536.625	3.718	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	100156040	JACWXJLIHJVKQL-QLBJFCOMSA-N	557.578	3.976	30	40	KHEB	
CCCCCCCCN1C(=O)/C(=C\c2c(N3CCN(CCO)CC3)nc3c(C)cccn3c2=O)SC1=S	100929151	VZJDTSLEIZEPLJ-ZBJSNUHESA-N	543.759	3.679	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c1C	102876025	AKHWSGGLKIZTLS-QKJBWNOYSA-N	523.630	3.686	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	102925859	UFTNDUHEHPWYOK-GAPOMRBKSA-N	502.615	3.910	30	40	KHEB	
CCN(CC)C1([C@H](F)C(F)(F)F)OCC2(CO1)COC([C@@H](F)C(F)(F)F)(N(CC)CC)OC2	104246621	YFYFUZYQVVVQBT-WUCJPDBPSA-N	502.443	3.858	30	40	KHEB	
COc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(I)c1OCc1ccccc1C#N	409034036	GWWWTLBFNRIPFP-MFOYZWKCSA-N	519.364	3.780	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OCC)c1	409315023	MCFLKIZTLORKAH-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
O=C(O)c1cccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])c1	409359428	OAEOJBMBLQKRMK-UHFFFAOYSA-N	539.298	3.932	30	40	KHEB	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCCN2CCOCC2)cc1	15911828	UVXVIKFQOCPRHN-AOKXBXCXSA-N	518.586	3.656	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	15924823	RGHSCMAKULTYNE-SSOJOUAXSA-N	503.555	3.892	30	40	KHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	97952543	ALKOUDKUZAPSGQ-IBGZPJMESA-N	522.535	3.816	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1	408937877	ACIPRGXEBRQANV-MHZVEPBHSA-N	676.723	3.971	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409102276	YKVRTEMMSHNTHA-WOJGMQOQSA-N	641.203	3.748	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	409151606	CKFGRAGABIXMPY-OCKHKDLRSA-N	545.367	3.873	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409243976	ZYFMIYHOQWNYOS-UNOMPAQXSA-N	561.376	3.958	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OCC)c(OC)c1	1531245203	UUMHTEKPIRHECJ-LGJNPRDNSA-N	532.391	3.953	30	40	KHEB	
CS/C(=N\S(=O)(=O)c1ccc(Cl)cc1)NCCN/C(=N/S(=O)(=O)c1ccc(Cl)cc1)SC	6003717	MZRSQYFYNXASHN-UHFFFAOYSA-N	555.556	3.688	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(OC)cc2)nc1C	53337150	ZGPRBLITBQBLAD-FQEVSTJZSA-N	522.535	3.801	30	40	KHEB	
CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)C[C@H](C)C(=O)O)[C@]12C	257649846	YCXUCEXEMJPDRZ-AEMSIUOPSA-N	572.695	3.881	30	40	KHEB	endogenous,in-man
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1	408721311	OLWCMWQRRQSQRB-MYKKPKGFSA-N	505.882	3.872	30	40	KHEB	
CCCOc1ccccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n21	409010167	AJYXFYGCCFRQIZ-QVOHLBINSA-N	591.686	3.515	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	22833608	AGJVDQRBUKDFQX-DLUDVSRJSA-N	509.356	3.803	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639287	BGKADBMEZKDINX-KJSDEICGSA-N	508.449	3.510	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)cc1I	205779841	DHBUHLSHERQUKO-RIYZIHGNSA-N	611.195	3.896	30	40	KHEB	
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1cc(Br)ccc1OCC#N	409058508	NNTCWMUPLLVTRK-PDGQHHTCSA-N	516.373	3.508	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@H]12	409143591	HQUKAFPKEGXAIZ-BLWVRQPMSA-N	584.588	3.939	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)O	1531229570	CEOZEUHYYVZIKH-BCFXSHNWSA-N	503.309	3.926	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	1531238395	MUQRESQWZHAWLZ-ABBGQUIISA-N	536.770	3.980	30	40	KHEB	
O=C(COc1ccc(Cl)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	1531384116	CQZHINQQRUEYRY-STBIYBPSSA-N	502.958	3.837	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1	9233526	KEYXNZLXDWUUTJ-QHCPKHFHSA-N	507.543	3.586	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(C)o4)c(=O)n32)cc1OCC	17145851	BUCUTPUXXUHYBI-WLGHQHAYSA-N	508.596	3.663	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20264654	CADOKVMSCSXIDC-VWLOTQADSA-N	512.578	3.924	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	22828355	CKHANPVIAJSIIR-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317769	MSJXKWXLKNZGIK-SFEXGQDGSA-N	518.442	3.863	30	40	KHEB	
O=C(O)c1ccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1	409406359	QGBVVIYDITXNMD-IDPBPBMLSA-N	542.329	3.709	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)ccc1OC	20219796	SNGUKDRIXFGGGT-RUZDIDTESA-N	506.603	3.970	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	32506307	BXKCHBHCHGGCDR-PQMPYDDTSA-N	519.483	3.894	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	102413668	XVDNLPRKKSQEHD-FJWZAKCXSA-N	555.450	3.744	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	408822406	BJBMQDFSJLYUOL-CVGPFBNFSA-N	507.999	3.663	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Br	408832188	ROBXSSWWYVGIDB-MDWZMJQESA-N	519.735	3.798	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408947957	JXUBUHDZXWOZHY-RSADXTLYSA-N	619.631	3.694	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OC)c(I)c2)C1=O	409073239	GHJSICNEZNDFLW-KPKJPENVSA-N	585.157	3.670	30	40	KHEB	
C=CCn1c(S[C@H](C)C(=O)N2CCC(C)CC2)nnc1-c1cccc(S(=O)(=O)N(CC)CC)c1	514292903	PVTDOQGMFFTKMT-LJQANCHMSA-N	505.710	3.901	30	40	KHEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C	524730442	JDZRXSIHEODHGT-WAZXYDFQSA-N	652.100	3.985	30	40	KHEB	biogenic
CN(C)/N=C(/c1nc2ccc(Cl)cc2[nH]c1=O)[C@@H](O)c1ccc([C@@H](O)/C(=N\N(C)C)c2nc3ccc(Cl)cc3nc2O)cc1	82185221	ODDGDVRRPZHEGY-DSGOZKKNSA-N	635.512	3.877	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1	107571112	CKSYTRMYDISXEA-DHZHZOJOSA-N	552.613	3.758	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408910517	WZYWGCXEGMLSLG-OGRZUZBBSA-N	564.660	3.779	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OC	408939039	SVXNRHAZAHIQHD-MLGNGQMDSA-N	534.634	3.553	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409314071	QHLZPHVMZIDJAU-UHFFFAOYSA-N	503.309	3.755	30	40	KHEB	
Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)c1	409385758	KABDNCYYZHBZMV-MOSHPQCFSA-N	516.417	3.887	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1cccc(F)c1	409405873	PERPCQHUJSMWRC-GKHNXXNSSA-N	542.361	3.755	30	40	KHEB	
COc1ccc2occ([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)c2c1	524730604	OSMCLKCOCKNQFA-WGUCQXFTSA-N	565.962	3.953	30	40	KHEB	biogenic
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OC)c1OCC(=O)OC	12447824	KKXRTSHPYKIKGK-FYJGNVAPSA-N	510.568	3.959	30	40	KHEB	
C=CCn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC)nc2sc(C)c(C)c2c1=O	12599951	NHKAADDJLXUDSU-IBGZPJMESA-N	510.641	3.735	30	40	KHEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934683	KIRCESJJXSXZFT-OSPHWJPCSA-N	501.539	3.662	30	40	KHEB	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	95100318	NOGNAXHAXAJNDP-ABXGFROZSA-N	640.283	3.593	30	40	KHEB	
CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	102962486	BKDHMPHWHYWXLB-NWIBBQCFSA-N	509.053	3.961	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408948926	RTAMUXHYKUDFNH-MLGNGQMDSA-N	641.540	3.989	30	40	KHEB	
C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	1531263400	RQMQEFWKOSCCLU-OCSSWDANSA-N	583.483	3.968	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639306	KOUWDSDWCZUXKZ-ZWTLYLSISA-N	515.838	3.783	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc2c(c1)OCCO2	97952189	PWWIKBGTKINBPW-HSZRJFAPSA-N	543.414	3.521	30	40	KHEB	
CC/C(NCCCCCCN/C(CC)=C1\C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O)=C1/C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	101286800	OJDKELWGOSWAEO-KIGXSPCBSA-N	588.742	3.769	30	40	KHEB	
CC1CCN(S(=O)(=O)c2cc(C(=O)OCC(=O)Nc3sccc3C#N)ccc2Br)CC1	103136442	FHQGIWAEUKTYQA-UHFFFAOYSA-N	526.434	3.598	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918667	ZBWAKFNKDRNXJH-MDXHLLIMSA-N	548.680	3.989	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150384946	ITXYVYHAEBCKRG-LLQHYSMESA-N	682.791	3.742	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1)C(C)C	261499893	ALLWPCYJUTZQBK-AFHFPVIXSA-N	587.710	3.778	30	40	KHEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408940311	BUXJDKOSCHUWBU-AXFPXMMMSA-N	575.666	3.923	30	40	KHEB	
C=CCOc1c(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(Br)cc1OC	408952393	OBASDTIQJBEUBJ-ZSGIBSASSA-N	633.496	3.543	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	408957904	UMAKQZAVUNXSHX-RTRAWKNKSA-N	607.620	3.992	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408958270	VKBROMSPUVFRLW-RCGXBEDCSA-N	650.601	3.816	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409104919	LDKJMQYSXMALAY-NQCZSQBNSA-N	517.651	3.677	30	40	KHEB	
C#CCOc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409298101	NHVAGJJDCIUEOO-UHFFFAOYSA-N	552.166	3.975	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9270713	PGFVUDQQMDPESS-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
N#Cc1c([C@](C#N)(c2ccccc2)N2CCOCC2)cccc1[C@@](C#N)(c1ccccc1)N1CCOCC1	12338655	CJMNYHNNOKUKSG-QRRGNZNSSA-N	503.606	3.757	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	79216693	JSQRMXTWGNYVKY-RXQGTVMWSA-N	689.806	3.552	30	40	KHEB	biogenic
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)Nc2ccc(Br)cc2F)c1=O	97999306	YKAMGRSFRJQRTK-UHFFFAOYSA-N	609.408	3.548	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(OC)c1	408949106	LKNUYAWLZDRVDQ-UVTRAYBSSA-N	622.650	3.934	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OC	408955965	RBRGXDUGYXKOBW-NYHZCKRISA-N	703.328	3.583	30	40	KHEB	
O=C1/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC(=Nc2ccccc2)N1CCCN1CCOCC1	409122638	AMEUVRPSJXOWLU-CJDIEULWSA-N	510.635	3.989	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c(OC)c1	1531217833	URYWWJZQFALOBR-AZRQGOPLSA-N	502.365	3.943	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O	1614981788	MNXGGTWKTCLFDT-VXGLENNESA-N	528.642	3.519	30	40	KHEB	biogenic
CCOC(=O)[C@](NC(=O)Nc1ccc([C@](O)(C(=O)OCC)C(F)(F)F)cc1)(OCC(F)(F)F)C(F)(F)F	98042936	JKSCGKQXAXPSKX-IRXDYDNUSA-N	558.350	3.522	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408943807	METOWLFUXGRMSF-RVEICJNFSA-N	689.528	3.721	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	409405341	UBRXTPGEBXPQBZ-UHFFFAOYSA-N	547.409	3.946	30	40	KHEB	
C=C(C)/C=C/C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]21C[C@@H]2C[C@@H]3C(=O)C(=O)O[C@@H]3C[C@@H](C)[C@]2(O)C=C1C(C)=O	2061000561	BCYAJETWSSWZIJ-SYUGXMNESA-N	508.611	3.810	30	40	KHEB	
CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(I)cc2)C1=O	8425070	GXOZSZYEQXGUGH-QGZVFWFLSA-N	523.352	3.682	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OC	106765916	MPZRYIWIJACSKS-WJDWOHSUSA-N	528.368	3.523	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	108318542	RVRNIAWZCOCKGY-QPJBPQEWSA-N	554.628	3.911	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917702	FWMWFDLLCADIPD-UFZPUTFXSA-N	587.783	3.513	30	40	KHEB	
CN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3C#N)c(I)c2)C(=O)N(C)C1=S	164431435	IAOQKRXOTPMMEI-UHFFFAOYSA-N	643.244	3.945	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(C)N=3)cc1OC	408755108	YPKJNLBDHHOMRU-PZHBDVNGSA-N	555.450	3.744	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1	408788302	JMFJKIMEMLBRQW-LJQANCHMSA-N	514.328	3.663	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408920296	IDSQHFROSULUHK-LWUPDDLQSA-N	567.063	3.869	30	40	KHEB	
CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(CC)C2=O)ccc1OCC(=O)OC	409150272	BDUPEYKQAUQRKH-GPXFKDMMSA-N	553.637	3.733	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409350138	SPGSQHFWESULHK-UHFFFAOYSA-N	588.333	3.754	30	40	KHEB	
O=c1[nH]c(=O)n(-c2ccc(F)cc2)c2c1C(C(F)(F)F)(C(F)(F)F)NC(c1cccc([N+](=O)[O-])c1)=N2	3641297	QQHRWXVNZJQVNR-UHFFFAOYSA-N	517.317	3.575	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)c2ccccc21	6168068	AZXLPILQWSAYSK-KEQCBNTKSA-N	527.602	3.668	30	40	KHEB	
CN1/C(=C/C=N/c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C(C)(C)c2ccccc21	105618715	OSBQTVOGTYSRGT-BMQDXBPWSA-N	510.660	3.558	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408919560	BAVHWDLAVOLHRJ-HPFVHPJRSA-N	547.677	3.828	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408942837	LKCVPIYTBXROLV-JIOFHBDDSA-N	597.487	3.590	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408949105	RYQNCVWXMXNOFU-VZIOXZNFSA-N	510.999	3.635	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409364087	VQJCUFFUFPCADS-NSHDSACASA-N	524.755	3.739	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1836796	NVQBNQORWVIWNW-WHNPURCTSA-N	569.639	3.843	30	40	KHEB	
CC(=O)OC[C@@H](C)c1c(O)c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O	68601918	PKHTUSZDBVVOLR-WUKOICJASA-N	588.606	3.932	30	40	KHEB	
OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	95100319	NOGNAXHAXAJNDP-PQFOHKHZSA-N	640.283	3.593	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]3c2ccc(OC(F)(F)F)cc2)cc1OC	102055049	KXCITRYVUYSILV-XOBRGWDASA-N	529.471	3.937	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102927660	MAWXKGIGVNFYGJ-MWCANZRFSA-N	533.581	3.744	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C)cc3)c(I)c2)C(=O)NC1=S	408903354	RKYYTGRDFGUKAZ-GZTJUZNOSA-N	518.376	3.991	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)c(OCC)cc1Br)C(C(=O)OCC)=C(C)N=2	409084734	XJRGXMGDMVWADL-KEQCBNTKSA-N	611.514	3.980	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@H](OC(C)=O)C[C@@]14OC(C)=O	4268187	OIXLIHYKMPAROR-VGVFRYNLSA-N	532.630	3.663	30	40	KHEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101310571	VZDZLOJQAIZGGR-KOZIYSKTSA-N	518.657	3.727	30	40	KHEB	
COc1ccccc1[C@@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	102803203	MCDIRFIZOXXFAR-HNPKZYAISA-N	526.622	3.973	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3nc4ccccc4n3c2=O)cc1I	408903629	UZFBTJHADAHTIZ-YBEGLDIGSA-N	584.176	3.678	30	40	KHEB	
CCCCCCCCCCN[C@@H]1C[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	82175180	DOGXVRNDXNVZFB-PKKTTYNMSA-N	685.811	3.565	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	96321733	RGHSCMAKULTYNE-GKVSMKOHSA-N	503.555	3.892	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(=O)OCC)C3)cc1	97963517	HMXNCVGDOJTRAT-UHFFFAOYSA-N	547.655	3.664	30	40	KHEB	
O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc2N1Cc1ccccc1Cl	102980988	DQNFHZAMDYXCCD-ZZIIXHQDSA-N	556.000	3.632	30	40	KHEB	
C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O	299817644	MNXGGTWKTCLFDT-JTBBUFNRSA-N	528.642	3.519	30	40	KHEB	biogenic,in-vitro
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	409305119	MVHGJSSNOMJZLE-UHFFFAOYSA-N	536.430	3.978	30	40	KHEB	
CC(=O)NS(=O)(=O)c1ccc(/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(Br)s2)cc1	6055680	FVSLPZIMYIGLIP-UHFFFAOYSA-N	558.457	3.773	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9232829	VKSOXBNUDFFGMT-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102723402	VEVHLNJAZBIWGN-NXLSWJSLSA-N	518.522	3.501	30	40	KHEB	
CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102880081	LFMFDUAIARSFND-ONLXDWTESA-N	506.599	3.553	30	40	KHEB	
COc1ccccc1[C@H]1[C@@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	217743844	MCDIRFIZOXXFAR-FQLPYIGMSA-N	526.622	3.973	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1OCC	408946007	XWHOMFVLTHINFA-MHWRWJLKSA-N	515.316	3.777	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408991808	YVKRZAQRYVDVPB-GBIJUZDQSA-N	581.650	3.855	30	40	KHEB	
COC(=O)COc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409296336	QPNLMXKGVWEBIX-UHFFFAOYSA-N	586.180	3.515	30	40	KHEB	
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	409401053	BVLPLNAIFTWQLV-UHFFFAOYSA-N	507.344	3.581	30	40	KHEB	
COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	1531197258	KLPCCYYUSVAXGU-MYKKPKGFSA-N	517.336	3.799	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34696461	LQGZIRIDERANMX-HSZRJFAPSA-N	517.611	3.820	30	40	KHEB	
CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3ccc(C)cc3)C(=O)c3ccccc3C2=O)CC1	100756474	YPMIORKDETWKSW-UHFFFAOYSA-N	531.634	3.785	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C(=O)c1ccccn1)c1ccccn1	102934875	NQXFEQJVYICJSH-RMLRFSFXSA-N	532.538	3.893	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(Cl)c1	1531310421	UWDAYJGEOLCRFJ-MZJWZYIUSA-N	547.837	3.885	30	40	KHEB	
CCCCCCCN1C(=O)/C(=c2\sc3nc([C@H]4COc5ccccc5O4)nn3c2=O)c2ccccc21	97947183	BMGSXTPKPYAETK-XSSWQJIQSA-N	502.596	3.898	30	40	KHEB	
CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	97981955	MBHCRJVZGKELEB-UFRIGBMISA-N	547.659	3.994	30	40	KHEB	
CCOc1ccccc1N1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1	100460145	IWDXUFGXDULHDB-UHFFFAOYSA-N	523.636	3.538	30	40	KHEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OCC)cc21	101246220	LBCRDIKURWARII-XYQOHPTNSA-N	583.732	3.797	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311592	YVQRLSIXEVBZET-XWFMMPOZSA-N	533.828	3.922	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	104219256	IHKYNCNEJZXGNL-HOGKFDNTSA-N	515.404	3.602	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	408812283	SBMYOPBYAXOLST-MHWRWJLKSA-N	534.306	3.627	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959093	YGQTUBPFZLNYAX-HCDPAWRRSA-N	728.391	3.674	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCC	409034563	HWFWSZURPPYPSQ-OGEXXFCLSA-N	620.724	3.876	30	40	KHEB	
CCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccc(N2CCOCC2)cc1	409248291	PFHWACNJYUZZOY-SBEYKLCGSA-N	508.644	3.992	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409407585	MUWUBCFIQXHBNV-MWDDYTRKSA-N	525.783	3.584	30	40	KHEB	
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccccc5C#N)CC4)cc3)o2)cc1	32808655	ASVVOSAEYARPOM-UHFFFAOYSA-N	513.579	3.730	30	40	KHEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@@H]2C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70696975	GRBXJLPCVRSXPY-JZMIKVGESA-N	585.694	3.788	30	40	KHEB	biogenic
COc1cc(OC)c(S(=O)(=O)ON2C(=O)c3cccc4cccc(c34)C2=O)cc1S(=O)(=O)ON1C(=O)c2cccc3cccc(c23)C1=O	150656834	PDLFFCLZNWYJPO-UHFFFAOYSA-N	688.648	3.843	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C(=O)O)cc1	408939350	BFBPABYKVYHHCD-POTNBDKBSA-N	662.696	3.883	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cn(C(C)C)c2ccccc12	408942672	DXTDQSKZNMMMSJ-MQSIPVOJSA-N	549.628	3.743	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2C)o1	408943119	FCZKAYMHKPLNDX-ZXRVEBJPSA-N	606.632	3.562	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409036393	LCIMCKGLOOGSPX-STEKTNRRSA-N	669.550	3.523	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccccc1	409352520	ZKWCISHUBCXHFN-UHFFFAOYSA-N	540.317	3.606	30	40	KHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC	1531385638	ZPLVMYCKRGMDBS-JFLMPSFJSA-N	502.483	3.804	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	6023803	CUGJISDWXNNYQC-JOCHJYFZSA-N	528.970	3.788	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	20190593	OMFYJLGJUIYCMO-PRPYNDMISA-N	501.601	3.521	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33731263	UGGORSABBXKSLP-NRFANRHFSA-N	509.632	3.592	30	40	KHEB	
CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	34869284	OBXRXAMEXYWBTN-UHFFFAOYSA-N	524.672	3.822	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4O)c(=O)n32)cc1	408858642	ZYZOGDSDNBRJPK-AFHVAHMMSA-N	600.447	3.739	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)OC)c([N+](=O)[O-])c1	409327192	RBJHDLNZQHYGTN-UHFFFAOYSA-N	547.362	3.852	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cccs1	8399705	DIDKHHBATQGPQW-RQLGBQGVSA-N	501.589	3.991	30	40	KHEB	
O=C(CCN(/N=C/c1ccc(Br)o1)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1	9554039	QFYKIWBHZDUZRK-OEAKJJBVSA-N	507.410	3.666	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32634402	HLHAJRSFFPMSQC-SBLBCILWSA-N	517.629	3.605	30	40	KHEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317800	KMMIKCSWHXSBNX-XWGOGYMWSA-N	546.839	3.789	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102929098	RRJPDCDZEAOFHO-NXLSWJSLSA-N	512.603	3.793	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	102880036	FLSAEHRKCCBVJV-HOGKFDNTSA-N	518.994	3.748	30	40	KHEB	
COc1ccc(OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)cc3)N(CCCN3CCOCC3)C2=O)c1	102961880	QFHPRGIHOGKOAS-GYRUEZOASA-N	530.622	3.526	30	40	KHEB	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	257198702	GHZYCHXISZLQFT-JPPJNZRMSA-N	584.750	3.719	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	409081032	FSUMXIMVHWIQKR-LXYLXTGBSA-N	641.540	3.989	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(SC)cc1)C2=O	524729689	FCQIDIXAVHTQSQ-ZQQKKWTNSA-N	610.088	3.911	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	1531227143	UIEMWUPQNFPHRI-LFWZTCNZSA-N	517.336	3.842	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	1531297083	MHRZUXXPBCFALU-KIBLKLHPSA-N	536.770	3.810	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	1531333342	HGLLVVJDAMHAPQ-RWPZCVJISA-N	536.430	3.807	30	40	KHEB	
CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)c(Br)cc1OCC(=O)O	16688174	LGAUFGKSRXIAKW-OAQYLSRUSA-N	505.390	3.830	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)ccc1O	408989334	HJTVHSNLRJNXNA-WLGHQHAYSA-N	506.649	3.954	30	40	KHEB	
CCNC(=O)[C@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1	9763625	GUNCQDUSWRVDLC-HMHYKHAESA-N	513.616	3.581	30	40	KHEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(OC)cc2)c2ccccc2S1(=O)=O	36612697	MILXTNKXHIBZDQ-UHFFFAOYSA-N	521.547	3.671	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC	209559871	SVUFZKUPJHQUDG-XNTDXEJSSA-N	518.307	3.839	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(/C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C\C(C)=O)=C12	263602481	MIUJOEGCYRFQIS-UFUXXVJUSA-N	767.825	3.924	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408934083	CNVVCTJELVWNFJ-NTJADAFJSA-N	568.651	3.981	30	40	KHEB	
N#Cc1ccccc1COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409410150	ZLWWUOHJNDNVMW-MFRYECHYSA-N	521.327	3.949	30	40	KHEB	
COC(=O)[C@@H]1[C@@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@]12OC(c1ccc(Cl)cc1)=CC2=O	3956891	FHEXWFBUXUHTOJ-CNXCYTMISA-N	529.328	3.644	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC)c(OCC)c2)cc1	8892921	GWBVYEODPGVLJS-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20219349	MLYLXNQLQBPSCM-VWLOTQADSA-N	510.587	3.785	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1	101069762	ORKCWTRSSNWACP-NHFXJNLRSA-N	550.247	3.966	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102563132	BNMYMUVFCMGOAB-MOBKVPTQSA-N	561.429	3.698	30	40	KHEB	
C=CCNC(=O)C(=O)Nn1c(C(=O)Nc2ccc(Br)cc2)cc2cc(Br)ccc21	408577995	RPXZUKPUHJYBKF-UHFFFAOYSA-N	520.181	3.791	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C	408957636	UBCCZLCADJPNGT-IYLMENJESA-N	606.636	3.523	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408999055	VZXRJUUHSCHNKR-GVMLUORFSA-N	564.660	3.648	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409281192	LZNBBAXHZRONMI-UHFFFAOYSA-N	519.308	3.545	30	40	KHEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccc(OC)cc1	409370802	UIOIAPYZCWHCLC-BMBZWDQTSA-N	590.496	3.946	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)c1	16682360	BNXPKBUXOYMDJE-KDSDTBODSA-N	516.619	3.598	30	40	KHEB	
CCc1cccc(C)c1N1C(=O)C(=O)[C@H](c2nc3ccccc3o2)/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1=O	104274672	WRXVFUHASPZLHA-CUKBVIGYSA-N	544.589	3.568	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408958268	VKBROMSPUVFRLW-MKWOSOIVSA-N	650.601	3.816	30	40	KHEB	
CCCOc1c(OC)cccc1[C@@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n21	409011092	DOHNJOLVJJLKMM-QVOHLBINSA-N	621.712	3.523	30	40	KHEB	
Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccc(OCC(=O)N2CCOCC2)cc1	409285084	MTBVFCHRXQKSRY-UHFFFAOYSA-N	578.467	3.995	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccccc1F	409406632	KOTQRMHEOWOVPF-BKOMJCAWSA-N	512.881	3.546	30	40	KHEB	
COc1ccc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)cc1N1CCCS1(=O)=O	604405070	VIKVUDACMSTLAX-PTFIGZPYSA-N	563.028	3.825	30	40	KHEB	biogenic
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	8835539	NNYYETNHDXNPSR-SANMLTNESA-N	522.598	3.547	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cn(C(C)C)c2ccccc12	408942668	DXTDQSKZNMMMSJ-IVXWIHHPSA-N	549.628	3.743	30	40	KHEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(N2CCOCC2)cc1	408962161	QNGYERHCBSEDNY-YHEUAIPESA-N	545.665	3.571	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409096891	GXUZHWIJSRIHCO-ABBNRAPFSA-N	547.677	3.686	30	40	KHEB	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@@H]3[C@H]4C(=C)C(=O)O[C@@H]4C[C@H](C)[C@H]4C=CC(=O)[C@@]43C)[C@@H]12	103866722	PCLGLSWYMVOCFV-FPTWQKNWSA-N	620.695	3.778	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cccs1	408915942	SCXFAQRYASVLBM-YPKVGQCMSA-N	527.627	3.899	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408927654	REPPPHNQFHGALJ-GJFKPFFXSA-N	658.514	3.821	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409101153	VZARVZRWPZGJDH-QTTRZTASSA-N	701.583	3.746	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409148486	ZLKTVZDGMXBLJD-PXLXIMEGSA-N	633.464	3.823	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(Cl)cc1)C2=O	524730617	PJWQKJGYKSHLMD-YXUSKKHYSA-N	598.439	3.843	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531340512	FSKUVROTSHVUTH-UVHMKAGCSA-N	637.285	3.902	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cc(Cl)ccc2Cl)cc1OC	32507621	VICTXJAODFUWFF-WGICHRRSSA-N	515.440	3.855	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316155	YSSDBXXTCDDXFF-VLWKVARASA-N	529.865	3.955	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408564528	DHFRDZSDJLWXRA-VJOOLPTMSA-N	502.365	3.981	30	40	KHEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O	409296413	HWMBJZQKIWIRBZ-UHFFFAOYSA-N	500.349	3.804	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc3ccccc3n(C)c1=O)C2=O	524730756	WDXCVZOOWPROJB-BOWJYTNOSA-N	548.979	3.690	30	40	KHEB	biogenic
Clc1ccccc1COc1ccccc1/C=N/Nc1cc(N2CCOCC2)nc(N2CCOCC2)n1	8407530	HMLSEECMDUIPDC-MTDXEUNCSA-N	509.010	3.828	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	20281904	BQPCKKPCXSEVDV-HXUWFJFHSA-N	503.393	3.996	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	35202363	KZNGNOXXKFAORJ-CVGPFBNFSA-N	525.026	3.894	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(OS(=O)(=O)c3cc(C)ccc3C)c(OC)c2)nc1	97980943	NPKAVENJAWTQIP-JVWAILMASA-N	546.671	3.951	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)sc2cc(C(=O)OCC)ccc21	100874098	WQFKRKJIVCYHFW-QPLCGJKRSA-N	513.641	3.981	30	40	KHEB	
CCOc1cc([C@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O	102713599	GTRYYARHVZPSTM-NHFXJNLRSA-N	524.551	3.977	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	102797806	ZEVKLGWOOZMHQB-UHFFFAOYSA-N	553.641	3.707	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	102860055	AJQBKIYXAPTUQD-SBXHHDGASA-N	512.603	3.875	30	40	KHEB	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)CCCC(=O)O[C@@H]3[C@H]4C(=C)C(=O)O[C@@H]4C[C@H](C)[C@H]4C=CC(=O)[C@@]43C)[C@@H]12	103866712	PCLGLSWYMVOCFV-RUXOYXHTSA-N	620.695	3.778	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cccc1OC	408815131	QKAXLNSJTZMCAI-FQWPPLDYSA-N	508.571	3.511	30	40	KHEB	
COc1ccc(C(=O)Oc2c(I)cc(/C=N/NS(=O)(=O)c3ccccc3)cc2OC)cc1	408888894	CLJDVSNLTVXQFL-ZVHZXABRSA-N	566.373	3.840	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1I	408933666	JVKLBNMIMIDSHJ-RVEICJNFSA-N	646.503	3.985	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(OCC)ccc2ccccc12	408943001	DYYOJTVIUXUHCJ-IFPDJJBRSA-N	562.623	3.759	30	40	KHEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(I)c(OCc3ccc(C)cc3)c(OC)c2)C1=O	409197518	HPGVBTOQIVJPDP-LICLKQGHSA-N	532.334	3.835	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)cc1	97954878	XQURBBSYZDGBAP-RUZDIDTESA-N	540.638	3.651	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97966482	APSPQDOPHWOTAJ-RQLGBQGVSA-N	555.450	3.744	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)cc1OC	106754039	CVXYOKYFMIBVDA-DHDCSXOGSA-N	517.341	3.853	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@H]1CCCO1	255961484	UTVBXKBTGYVPTE-XPKNPUETSA-N	511.600	3.976	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	408818083	ZFGRTIMDQILJJE-RNHBDSLOSA-N	537.435	3.573	30	40	KHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408950204	MDGRVGINYVUXCG-PAMIDSDESA-N	591.448	3.526	30	40	KHEB	
C=CCOc1c(I)cc(I)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956034	RCGZRBCMQVPBHL-RXKYXHDOSA-N	776.366	3.981	30	40	KHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409142859	CYXFJEWNADWHNB-XQNSMLJCSA-N	509.584	3.772	30	40	KHEB	
CCOC(=O)COc1cc(N(C)C)ccc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O	409279926	ICIQLKWEQDYQMD-UHFFFAOYSA-N	501.381	3.612	30	40	KHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1I	409389441	ZCUVJOUJGFYKGP-BKUYFWCQSA-N	558.397	3.924	30	40	KHEB	
COc1ccc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1O	524731177	MPXOQYHJGYVWTJ-BAKZXQNTSA-N	513.930	3.552	30	40	KHEB	biogenic
O=[N+]([O-])c1cccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@H]3c3ccccn3)n2)c1O	12360596	SNXQQEBRLYEAQO-QNWFPCQTSA-N	518.456	3.999	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(CCC)c2ccccc23)cc1C	24193091	XDIJJQJCPBRRQP-LJAQVGFWSA-N	503.599	3.611	30	40	KHEB	
CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409042195	BUWLDVIFXJLJNK-XBSWGRQHSA-N	576.172	3.824	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409286549	WNCKRDRXABPPAO-UHFFFAOYSA-N	623.258	3.512	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1cccc(F)c1	409348059	QBPNRDIPUUOLHI-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)ccc1O	9672889	JKEPKARZWJKMED-FSJXIACGSA-N	503.617	3.700	30	40	KHEB	
COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	33660398	MFVOILXRQQXADP-AWEZNQCLSA-N	510.645	3.857	30	40	KHEB	
CCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697271	JLJKKFQQVJVIEC-XSWANZAMSA-N	573.731	3.516	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@@H]1c1cc(Cl)c(O)c(OC)c1	98045903	WTKHGIZUVQRZAR-ZRELAVNMSA-N	618.893	3.831	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1OC	102879049	NRIPXEPUXLFKPW-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	253387414	IXFPJGBNCFXKPI-AGOZEEAISA-N	650.762	3.928	30	40	KHEB	biogenic,in-vitro
CCOc1cc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc(I)c1OCC(N)=O	408861640	UGQACRDPQWKRHA-ZDLGFXPLSA-N	567.405	3.763	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409091715	RPMKENKKQSRYFM-GVMLUORFSA-N	611.514	3.980	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(=O)c2ccco2)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@@]21C	1569999058	CDZQRBDOYZIPLG-NUJARQJFSA-N	508.567	3.993	30	40	KHEB	
N#Cc1cccc(NC(=O)COC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1	12658280	RFTYHGLZGDTDIL-UHFFFAOYSA-N	514.903	3.716	30	40	KHEB	
COc1cc(C(=O)C/C(CCC(=O)Nc2ccc(Cl)cc2Cl)=N\Nc2nnc(C)n2N)ccc1O	17194838	LDSAQOQBACXQAQ-MBTHVWNTSA-N	520.377	3.781	30	40	KHEB	
CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@H](O)C(=O)O	85907036	AFJXYTWZLFQIML-VLIQXBPSSA-N	504.668	3.661	30	40	KHEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101135559	MPNMHFPNHIKNOA-PJOBXVJWSA-N	590.672	3.637	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	101313254	BQFFGGPNWYIHAC-OBQPKHBVSA-N	523.474	3.919	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102554747	AXOCQWXZFRNRQC-RQBWANKVSA-N	532.387	3.945	30	40	KHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)ccc1O	102713593	GTRYYARHVZPSTM-YDJIHCHBSA-N	524.551	3.977	30	40	KHEB	
C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C\C1=CCOC1=O	229822291	YTHKMAIVPFVDNU-DFWPZVJJSA-N	532.586	3.599	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408920346	IQMWWHINEUMPLH-SFKHYTNKSA-N	595.633	3.575	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	408957584	TYSLOPPRDINHFI-KDPKLCKZSA-N	593.593	3.684	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccccc2/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408959442	ZREPQKBAJPVNRI-BXFIVHEPSA-N	646.697	3.963	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409032497	CGPRQIZVADBDIF-KOBOZNMDSA-N	636.723	3.712	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1O[C@H](C)C(=O)OC	409305253	UIEMWUPQNFPHRI-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	1531259131	VEKHPSWYOYNTNZ-PGGKNCGUSA-N	567.194	3.529	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97966965	CANAQHPTAIOOES-HHHXNRCGSA-N	576.650	3.507	30	40	KHEB	
CCCCCCCn1c(SCCSc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCCCCC)nc2c1c(=O)[nH]c(=O)n2C	100533305	QHUOONMAPOMXOD-UHFFFAOYSA-N	618.830	3.985	30	40	KHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	100610327	AOAMIPJBPVZBRN-HOGKFDNTSA-N	524.371	3.929	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302130	ASOUJWHSIIYCIC-FLAZSQQCSA-N	543.711	3.728	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)OCC	408994321	YLSNKZPLBUJCRJ-ODLFYWEKSA-N	512.946	3.994	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(I)cc1	409352470	VWQMITHQEKDPCX-UHFFFAOYSA-N	563.421	3.738	30	40	KHEB	
CCOc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(I)c1OCC(N)=O	1531383346	GFIOYVIXGYYRBU-CCVNUDIWSA-N	568.371	3.813	30	40	KHEB	
COc1cc(N2CCOCC2)ccc1/C=c1\sc2n(c1=O)[C@@H](c1c(OC)ccc3ccccc13)C(C(C)=O)=C(C)N=2	634791	CDUQKYXSCULDQU-KOBOZNMDSA-N	569.683	3.831	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1	10041582	RPWPIJYTWIYEQG-UHFFFAOYSA-N	519.986	3.935	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219379	XDINNLJSRYIACI-XMMPIXPASA-N	506.555	3.751	30	40	KHEB	
O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)o2)c1	59418366	PVYRTFFNFLOOOL-MFKUBSTISA-N	512.958	3.966	30	40	KHEB	
Cc1ccc(S(=O)(=O)NC2=C(N3CCN(c4ccccc4F)CC3)C(=O)c3ccccc3C2=O)cc1	61868495	PHIQZLDUGKZMDE-UHFFFAOYSA-N	505.571	3.525	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	97959670	GRXCDHRQKDALGS-QWYUUOJISA-N	535.625	3.895	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312245	PSUMEJPDMUODHC-JFOZHCFESA-N	515.838	3.783	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102513959	JBCBEHMZGKXGAI-NPJIAGGLSA-N	534.613	3.580	30	40	KHEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCCN1CCOCC1	102572899	MMEKQQPNRAYGNI-NPJIAGGLSA-N	512.578	3.766	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)c1	102962526	MQQUUMJBTGQFLL-PNJMJVHGSA-N	537.667	3.535	30	40	KHEB	
NC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1I	409299368	ZOIMZTPOBFUDMI-UHFFFAOYSA-N	530.366	3.795	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9333948	XLUMZGAMLXGNEF-ZHHPLPSFSA-N	500.617	3.690	30	40	KHEB	
O=S(=O)(c1ccc(NC(=S)NN=C(Cc2ccccc2)Cc2ccccc2)cc1)N1CCOCC1	13136849	FJRQIIMNYSOJAL-UHFFFAOYSA-N	508.669	3.835	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265193	HQWXGLYDKWYYAT-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
COC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	70697292	UCEHSTVERPUINM-MQCKLZEISA-N	539.673	3.834	30	40	KHEB	biogenic
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	102512237	DIQBYWWVSKGIOA-MOBKVPTQSA-N	515.404	3.602	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918763	VYRFMNAIRGMYOQ-QNAZVCEBSA-N	569.655	3.894	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1OCC(=O)OC(C)C	409356740	HICQQIFRTXQXCV-UHFFFAOYSA-N	524.755	3.739	30	40	KHEB	
N#Cc1ccc(O[C@H]2CC[C@H](NC(=O)c3ccc(N4CCC(CN5CCN(c6cc7c(cc6F)C(=O)N([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)nn3)CC2)cc1Cl	1875251755	CLCTZVRHDOAUGJ-SBCJZHDBSA-N	812.303	3.701	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC=C)cc2)cc1	9274700	MEYPWOGUFUWDMR-ONQGDUAMSA-N	518.610	3.960	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1ccc(F)cc1	9374679	VKCPKDYEOBBYKC-QHCPKHFHSA-N	516.591	3.615	30	40	KHEB	
C=CCn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)OC)nc2sc(C)c(C)c2c1=O	12599949	NHKAADDJLXUDSU-LJQANCHMSA-N	510.641	3.735	30	40	KHEB	
Cc1ccc(NC(=O)CSc2n[n+](CC(=O)Nc3ccc(C)cc3)c(-c3ccc(C)cc3)n2N)cc1	27299562	BSUFMXHZICIQTE-UHFFFAOYSA-O	501.636	3.846	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	29752955	UBFGCJJWQOWZEC-NQZBTDCJSA-N	548.614	3.608	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047250	YPOGPGITBGYWPI-SSEXGKCCSA-N	535.616	3.736	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)cc3C)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102862099	HTJYECOWUBYCDO-ONQGDUAMSA-N	538.641	3.888	30	40	KHEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1I	409098238	KRVDUWKUKCDSKC-LDADJPATSA-N	517.323	3.696	30	40	KHEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1cccc(F)c1	409406360	QGGPQXJBXSYTPO-YKTUVVHCSA-N	512.335	3.747	30	40	KHEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1Cc1ccco1	3260729	OPBVLPCLOLEGGA-CZTLQWBISA-N	547.618	3.519	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(OC)c(OC)c(OC)c1	102893337	CLGUMAXMFDUUOF-NPJIAGGLSA-N	540.613	3.637	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102929420	WUTDYSLEMDHCAW-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
Cc1cc2cc3c(cc2n2c(SCC(=O)N=C4C=CC(=[S@](=O)(O)N5CCCCCC5)C=C4)nnc12)OCO3	409415963	XPCKPGGQAUQFJE-UHFFFAOYSA-N	553.666	3.826	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	1531169382	CEOSNTBHNUAPFD-VROXFSQNSA-N	533.335	3.719	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Br)ccc1O	20309079	PQJNEZNVOBCVFZ-NRFANRHFSA-N	519.367	3.594	30	40	KHEB	
N#C[C@@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	55412852	IICJJSOVCFGRNA-JOCHJYFZSA-N	512.614	3.737	30	40	KHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222939948	UPAFNPWZHRWNPY-FQEVSTJZSA-N	555.628	3.733	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3C#N)cc2Br)C(=O)NC1=S	408902384	IDOKWWMZDXMUFG-RQZCQDPDSA-N	512.385	3.721	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCCOC)C2=O)cc1OCC	409229796	VDFIFZPGJSYJGT-FOWTUZBSSA-N	501.342	3.775	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	409337805	WJUVUEHIQCYCGY-ZUXOAJPSSA-N	580.662	3.965	30	40	KHEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc([N+](=O)[O-])c1OCc1ccccc1C#N	409403097	YQYMDROROISAHP-JMIUGGIZSA-N	546.492	3.917	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409407584	USRZSKBUWFTKJN-IDPBPBMLSA-N	572.355	3.718	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311188	APOBXOMRQAZCLG-KJUJXBPXSA-N	569.499	3.927	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1	408957905	UMAKQZAVUNXSHX-RUGNMWBTSA-N	607.620	3.992	30	40	KHEB	
COc1cc(/C=N\Nc2nc(=Nc3cc(Cl)c(C)cc3Br)nc(N3CCOCC3)[nH]2)cc(OC)c1OC(C)=O	408974841	HJDGVYSRKCQTPD-QDTIIGTASA-N	620.892	3.987	30	40	KHEB	
O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1)N1CCOCC1	409238181	CPNYWHBBSCIJBR-OQASGYRRSA-N	507.612	3.707	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cc(OCC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409391449	ZDPABVZYSAHSPS-IUKMQXEJSA-N	638.540	3.871	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9334987	HJSMVOBJZDHKSG-FJWZAKCXSA-N	510.999	3.635	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(N(C)C)c([N+](=O)[O-])c3)c([N+](=O)[O-])c2)cc1	14360102	MFKZSBLZRSSWLS-OEAKJJBVSA-N	514.520	3.824	30	40	KHEB	
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1OC	102184744	NRAYUJAPMKPBOW-RUZDIDTESA-N	550.663	3.935	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)cc(OC)c4O)c(=O)n32)cc1	408849520	WQSKMHBBORDFCJ-VZIOXZNFSA-N	585.476	3.840	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408982253	JGOHBSGZHNRWTK-CLNXTWJPSA-N	580.662	3.965	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)O	409283366	PNLUXITVWZLUIZ-UHFFFAOYSA-N	586.180	3.816	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409333957	KOFBVRVGXDFASQ-UHFFFAOYSA-N	536.770	3.810	30	40	KHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(F)cc1	409404312	KKNIPKORCIFMOK-AMIJONBRSA-N	503.530	3.721	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@H](C[C@H]1C=NC=N1)C(=O)N[C@H](CCCCN)C(=O)O	644163788	HEQJUHLPFNQGJM-JIMJEQGWSA-N	578.799	3.639	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O	67283923	UBFGCJJWQOWZEC-YIILKADPSA-N	548.614	3.608	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)NC2=C([n+]3ccc(-c4ccc(N(C)C)cc4)cc3)C(=O)c3ccccc3C2=O)cc1	101513868	WVJWEPQSFRZGJM-UHFFFAOYSA-O	567.647	3.892	30	40	KHEB	
CCCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102884750	RTECBGFGNVUJTG-ONQGDUAMSA-N	536.625	3.781	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC	409108447	UDFHPWVARACBJG-LICLKQGHSA-N	506.271	3.544	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O	409124013	IPWFTHNGMGQACJ-WOJGMQOQSA-N	500.349	3.862	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(C)c([N+](=O)[O-])c1)C(C(=O)OCC)=C(C)N=2	409353083	YJZLYRMPCUBGSO-XPCGLTFESA-N	596.459	3.789	30	40	KHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1O	524730567	NLPVBTBOPJWLBX-NJAKMQSKSA-N	513.930	3.552	30	40	KHEB	biogenic
O=C1CS/C(=N/N=C/c2c(OS(=O)(=O)c3ccc(I)cc3)ccc3ccccc23)N1	2157889	YOGKWANKSUMREF-SSDVNMTOSA-N	551.387	3.765	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20135202	KPHFFIASATWEQM-MHZLTWQESA-N	530.625	3.880	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cnn1-c1ccccc1	53290687	MKUSULOCYFORIB-XMMPIXPASA-N	551.441	3.854	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	101312198	UTWDKLILACADJJ-PMHHAEPASA-N	529.684	3.732	30	40	KHEB	
N#C[C@@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1	102941014	HMXMSJCUXDFTFY-GCRDSSSXSA-N	518.624	3.651	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408806525	BCHAYGLNNYHOPR-GJFKPFFXSA-N	597.487	3.590	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Br	409053931	DTEBAVZVNNWYSW-OQLLNIDSSA-N	562.170	3.677	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	409124826	KVWDTBUMBNPCCX-UKTHLTGXSA-N	569.158	3.591	30	40	KHEB	
CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c(OCC(N)=O)c1	409283144	QFDMLHWVOJRRPR-UHFFFAOYSA-N	509.488	3.895	30	40	KHEB	
COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409284512	LOSZHXFUHOAKGE-UHFFFAOYSA-N	504.587	3.573	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(Cl)cc1	409362456	VLMBBIWFODNTRU-UHFFFAOYSA-N	523.889	3.572	30	40	KHEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br)Nc1ccc(F)cc1	409403866	JIAODTCIINXEDC-YKTUVVHCSA-N	512.335	3.747	30	40	KHEB	
COc1cc(C(=O)C/C(CCC(=O)Nc2ccc(Cl)cc2Cl)=N/Nc2nnc(C)n2N)ccc1O	5889142	LDSAQOQBACXQAQ-RWPZCVJISA-N	520.377	3.781	30	40	KHEB	
Clc1cccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)c1Cl	8872037	QROYFYULNWZPFL-AFUMVMLFSA-N	504.378	3.558	30	40	KHEB	
CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1	102923835	QOWUCKROWUVYCM-CSGLMTGXSA-N	574.725	3.865	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223510235	QPSNVTAREPFPKH-MUUNZHRXSA-N	535.666	3.529	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	226816719	ARNZWYMUBUDRSP-FFXPANRDSA-N	547.674	3.872	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408984746	JSOOFAUDIFXDFM-YMWOEAMWSA-N	551.624	3.847	30	40	KHEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCCC3)cc1	5956096	AFIDDLTZVBGWEE-AEZBWTHASA-N	626.684	3.899	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	16754934	OIRFJJBLPWKVCO-JJTBQNNYSA-N	500.023	3.614	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnnn2-c2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1	101992288	QCLARBPEADCOAH-UHFFFAOYSA-N	544.620	3.609	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C	102878498	UWRIOSFSBNZYFE-COUQNMRISA-N	530.021	3.606	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	408818079	ZFGRTIMDQILJJE-FQWPPLDYSA-N	537.435	3.573	30	40	KHEB	
CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(N)=O)c(OC)c2)C2=C1CCCC2=O	409222284	CFRZGBOIYNXGMS-UHFFFAOYSA-N	503.393	3.755	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409314426	SSHFVTUITLBRTC-GFCCVEGCSA-N	503.309	3.926	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409316927	RRPJYIZMJHGSRD-UHFFFAOYSA-N	527.419	3.621	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	1531285453	YGNNEWANJALBMT-JKPUNKBFSA-N	536.770	3.980	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(Cl)c1	10001526	GAPFUVRHNWHKPX-UHFFFAOYSA-N	501.996	3.796	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@H](C)O[C@H](C)C4)o3)SC2=S)cc1OC	15227218	YNMARXAKXJLTRP-ZCEMTOSDSA-N	514.629	3.621	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OC)c1OCC(=O)O	59247907	KNTFDOUZKHMKTH-NTEUORMPSA-N	505.310	3.860	30	40	KHEB	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@@H](O)C[C@@]43C)c2c1	79216772	IDYPHOUSCUFIAJ-JIDXOOBHSA-N	678.779	3.660	30	40	KHEB	biogenic
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC(C)=O)C[C@@]14OC(C)=O	245240126	OIXLIHYKMPAROR-LGGVRWTOSA-N	532.630	3.663	30	40	KHEB	
Oc1ccc2c3c1O[C@@H]1C(=NN=C4CC[C@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@@H]4O8)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	254143300	GSYDZKZBXPTRGD-HYLVSFDOSA-N	678.830	3.723	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(I)c1OS(=O)(=O)c1ccc(C)cc1	408767434	XOBXKWNTSKMKQC-ZVHZXABRSA-N	600.456	3.997	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC	409043069	ZFQZWGUJINICBD-OGEXXFCLSA-N	650.750	3.885	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409295318	DQZCKQVMHWHFEG-UHFFFAOYSA-N	547.362	3.987	30	40	KHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2)cc1)S(C)(=O)=O	409411209	UUOPIXPAOHOIDM-UHFFFAOYSA-N	515.613	3.700	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20219306	VABIBANUFVGPTH-SANMLTNESA-N	522.598	3.547	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20219766	WKGXBIGUMHYYJW-OAQYLSRUSA-N	503.393	3.996	30	40	KHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)c1	101313794	KDJAVTGRXZVXHK-PMABHTPKSA-N	518.610	3.719	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC#N)c(OC)c1	408787941	HSYSODRVQRTVMW-IBGZPJMESA-N	542.329	3.944	30	40	KHEB	
COC(=O)c1ccc(Cl)c(/N=C/c2cc(I)c(OCC(=O)O)c(OC)c2)c1	408904423	JEXOCUWNTXYTSX-ODCIPOBUSA-N	503.676	3.954	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	409087253	XYBFDNOAWMEXOL-HSUOJCLFSA-N	565.651	3.903	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12	409293696	JELFMBQULKTKGG-UHFFFAOYSA-N	535.398	3.740	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cccc(Br)c1)C2=O	524729327	OLPSINNWDXQVEJ-IPAQCRBRSA-N	642.890	3.952	30	40	KHEB	biogenic
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)cc1	8791155	MHSLAGSWIHPPLW-BVAFHZQTSA-N	512.518	3.984	30	40	KHEB	biogenic
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1	10000925	LDXYDBCFHXIXEI-UHFFFAOYSA-N	501.996	3.796	30	40	KHEB	
CCOc1cccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	101162674	WXFYEXUCAIHVSD-QHCPKHFHSA-N	545.430	3.854	30	40	KHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1S[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	103066879	ASOYFCIWAJBVGH-FQEVSTJZSA-N	571.725	3.746	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109417889	WRSFBOJZUSMWNY-LJQANCHMSA-N	536.441	3.974	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257198662	FPRYINMZQWLSPW-RKTBUKHVSA-N	638.802	3.900	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1c(OCC)ccc2ccccc12	408943004	DYYOJTVIUXUHCJ-LEHBDLCNSA-N	562.623	3.759	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc(OC)c3c(c1)OCO3)C2=O	524731296	RVAUCIFRYXHNAX-GDADJYJGSA-N	541.940	3.575	30	40	KHEB	biogenic
COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@@H]2CCCO2)cc1	96022115	UPHBUCVDIAKDET-WVCDVRDMSA-N	514.560	3.751	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	101310446	GKGFBMKVFPTJML-DFXXOVSGSA-N	564.635	3.565	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(OC)c(OC)c1	102891338	ITJJFKFVQNMSTF-NPJIAGGLSA-N	510.587	3.629	30	40	KHEB	
CN/C(=N\CCCN1CCOCC1)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\CCCN4CCOCC4)NC)cc3)cc2)cc1	150368544	MTXCCVVQQVARRU-UHFFFAOYSA-N	682.870	3.568	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	208486600	HZUCZFRXDZXLQE-LJJBLSSYSA-N	541.000	3.611	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cccs1	408912698	LOHYYBNKBVZHRJ-YPKVGQCMSA-N	527.627	3.899	30	40	KHEB	
C=CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408954308	PJTKMXYRITVKTB-QWPGXGNOSA-N	603.072	3.824	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12	409143604	HQUKAFPKEGXAIZ-JMNAIIMKSA-N	584.588	3.939	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(=O)N1CCOCC1	409278048	COHPGWRQQUBHCE-UHFFFAOYSA-N	669.314	3.845	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(I)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1I	409356201	FRLFSWZUYGNLLN-LLVKDONJSA-N	633.180	3.524	30	40	KHEB	
COc1cc(/C=N/NC(=S)Nc2cccc(Cl)c2C)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	8690828	LRUMHJWUSZOFLY-MPRGTOFASA-N	505.040	3.992	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9123706	GSUOUHZUTULJEX-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc1OC	12886240	ZUKNJMYGJRXQDD-LPGPRXSPSA-N	503.507	3.511	30	40	KHEB	biogenic
CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@H](C)COC	15912499	OMEIXGBCMPQNKA-UWLWSHEXSA-N	516.576	3.997	30	40	KHEB	
CCCC[C@@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70692325	UHPBLLBHBKEUSD-UNHJENADSA-N	545.721	3.947	30	40	KHEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	408954932	PTYBWSYRZLFALW-JDLHPZNBSA-N	604.660	3.795	30	40	KHEB	
COc1cc(/C=N/Nc2nc(=Nc3ccc(C)c(Cl)c3)nc(N3CCOCC3)[nH]2)c(Br)cc1OC(C)=O	408980079	UMKKADMEPDNTAF-UVHMKAGCSA-N	590.866	3.978	30	40	KHEB	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604405430	SRHRXGLISSRKQB-IQJJTXKVSA-N	519.506	3.794	30	40	KHEB	biogenic
CC1(C)OB(c2cccc([Si](c3ccccc3)(c3ccccc3)c3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C	2362803145	JCZXNIWHKAEYBZ-UHFFFAOYSA-N	588.438	3.662	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1Br	8424364	FBVDHMOZAJZAAW-XOBACGFXSA-N	583.460	3.854	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8859672	QOSSXHVFUKRASI-SANMLTNESA-N	506.599	3.951	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	8895373	AUDPHPIIFBEYCI-GOSISDBHSA-N	509.496	3.938	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	20190412	XQSQEUYGDKJYJS-PRPYNDMISA-N	503.617	3.613	30	40	KHEB	
N/C(=N\[C@@H]1CCCC[C@H]1/N=C(\N)NC(=O)Nc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1	35386716	XUMJSQLZJAFCRW-QZTJIDSGSA-N	505.410	3.877	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310153	QIUXTPHOFBGPGM-WGICHRRSSA-N	515.440	3.855	30	40	KHEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N\c1cc(S(=O)(=O)N(C)C)ccc1C	102961234	QZCIYTWTRKTDKH-MONKAWABSA-N	502.662	3.924	30	40	KHEB	
COC(=O)COc1c(Br)cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408790659	XOWJLEHZKWANHD-FQEVSTJZSA-N	528.355	3.751	30	40	KHEB	
CCOC(=O)c1ccc(COc2c(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cccc2OC)cc1	408947695	JLUAPFBKLMNYJF-WMOBNVFQSA-N	676.723	3.971	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409099847	LYTLTLOYTDYAFO-WOJGMQOQSA-N	500.349	3.862	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(I)c1	409282358	NMWQGUROMSGWGN-UHFFFAOYSA-N	681.066	3.677	30	40	KHEB	
Clc1ccccc1COc1ccc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8407550	RVHOERLGYNTLJE-MTDXEUNCSA-N	509.010	3.828	30	40	KHEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nc(C)cc(C)n3)Nc3nc(C)cc(C)n3)c2c1	18063615	UKPQGYGYMYWDLJ-UHFFFAOYSA-N	518.647	3.909	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c(O)c1	20309414	NWJWHNYJWRIWGI-RUZDIDTESA-N	508.615	3.999	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Oc2ccccc2)cc1	32634401	HLHAJRSFFPMSQC-OTSMZHERSA-N	517.629	3.605	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)Cc2ccc(Br)cc2)CC1	44849423	AGXDHHOKLHICFL-UHFFFAOYSA-N	520.449	3.545	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(S(=O)(=O)N3CCOCC3)cc2)SC1=S	97947111	XKRUTFIMRCEHBJ-QJOMJCCJSA-N	552.703	3.947	30	40	KHEB	
CCOc1cc(C(=O)/N=c2/c(C#N)cc3c(=O)n4cccc(C)c4nc3n2CCCOC)cc(OCC)c1OCC	97981192	PAHQGPRHLNNUAG-KGGMANCPSA-N	559.623	3.803	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1Br	408750739	RDXTWVSXNLTZOP-SCDVKCJHSA-N	502.119	3.903	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408818363	PNCAADSDHCFKAW-QARYAGPDSA-N	627.115	3.888	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409021491	KEVYPMXVPJXBIJ-WOJGMQOQSA-N	641.203	3.748	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2cccc([N+](=O)[O-])c2)c(OCC)c1	409370953	ABEPCMNWHZIOHR-SSDVNMTOSA-N	528.372	3.995	30	40	KHEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cc(C)nc([C@H]3CCCN(CC#N)C3)n2)n1	585294190	PEFPYQMFLVVPCI-IBGZPJMESA-N	521.647	3.848	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(N)=O	1531269710	DNCPTPNIQSEMFU-KBKYJPHKSA-N	521.799	3.910	30	40	KHEB	
CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531303519	VWVRINRYJGVFSG-RCMPGLAHSA-N	546.378	3.726	30	40	KHEB	
CN(C)/C=N/c1c(I)cc(I)c(CCC(=O)O)c1I	3830962	YQNFBOJPTAXAKV-OMCISZLKSA-N	597.960	3.739	30	40	KHEB	world
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1OC	6023802	CUGJISDWXNNYQC-QFIPXVFZSA-N	528.970	3.788	30	40	KHEB	
COc1cc(/C=N/Nc2nc(Nc3cccc(C)c3C)nc(N3CCC(C)CC3)n2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	8426032	VEFZWZVKNHOXQF-FABQOPTDSA-N	653.748	3.999	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	9089018	QQTOBFRJTIVADK-RUZDIDTESA-N	528.577	3.541	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1	96335830	DBVKSTCEQHHFQX-NRFANRHFSA-N	504.495	3.615	30	40	KHEB	
COc1ccccc1[C@H]1/C(=C(\O)c2ccc(OC(C)C)c(F)c2)C(=O)C(=O)N1CCCN1CCOCC1	102572893	MMEKQQPNRAYGNI-IUKMQXEJSA-N	512.578	3.766	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102864710	XPDFWEGCDRGBHZ-CJJGVWJISA-N	506.599	3.794	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)ccc4O)c(=O)n32)cc1	408852530	HBPITJYLHNNVQY-LJJBLSSYSA-N	555.450	3.831	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409407023	SDLWEFFBXMLZRM-NONVMONDSA-N	524.371	3.616	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	2704417	JGDFTPJPCVOAQW-FCYPAOMHSA-N	532.618	3.546	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc(I)c1OCC#N	2772870	YVWRHRMWBXJXKE-HXUWFJFHSA-N	517.323	3.946	30	40	KHEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	5918698	KEYXNOACNAIKIN-HHHXNRCGSA-N	536.625	3.937	30	40	KHEB	
O=C(O)C1CCN(S(=O)(=O)c2ccc(N/N=C/c3ccccc3C(F)(F)F)c([N+](=O)[O-])c2)CC1	8762091	RGSACDMNHXUKMD-WYMPLXKRSA-N	500.455	3.545	30	40	KHEB	
COc1ccc(/C=N\N=C(N/N=C\c2ccc(OC)c(OC)c2)N/N=C\c2ccc(OC)c(OC)c2)cc1OC	100930572	ASXXBDJDWHSTKS-JGVITBSZSA-N	548.600	3.676	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(=O)n1-c1ccccc1	100989246	WKOQCKKNNCMRTL-UZZPBOHHSA-N	562.607	3.929	30	40	KHEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317803	KMMIKCSWHXSBNX-JFOZHCFESA-N	546.839	3.789	30	40	KHEB	
COc1cc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1Cl	102983709	NGYDNSLDOUZPOT-JVWAILMASA-N	574.999	3.943	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565199	IVAZVSKMEIYLHG-GNOCETLISA-N	502.365	3.935	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)O)C2=O)cc(I)c1OCc1ccccc1C#N	409133054	QJUGQCMMTYUGSV-CAOOACKPSA-N	550.330	3.871	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409276818	WSVZGLWWCPIWGP-VIFPVBQESA-N	554.151	3.872	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(Br)c1	409287968	BHEPNZMTCSMBBJ-SNVBAGLBSA-N	509.154	3.964	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(OCC)c1	409323642	OTMMGRYCQKGAEO-UHFFFAOYSA-N	501.381	3.647	30	40	KHEB	
C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)NC(=O)[C@@]5(O[C@H]45)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@@H](C)C[C@]21C	514287846	VRBMSPMIYHBFDQ-XDXZTKQESA-N	503.639	3.828	30	40	KHEB	biogenic,in-vitro
C=CCn1c(=O)/c(=C\c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)s/c1=C(C#N)/C(O)=N/c1ccccc1F	97981810	AWMSYPGGZYLECU-JCVXWAHMSA-N	562.608	3.819	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	101300787	VGHCOQFXESTTBR-AVNHHJFPSA-N	533.647	3.563	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310367	RSCPUYHWBCGYLL-YREDKMEYSA-N	548.636	3.727	30	40	KHEB	
CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(N)=O	408527549	BWZAPLUXBHAUSR-YVLHZVERSA-N	537.379	3.754	30	40	KHEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC#N	409013602	KYZZDMDNWYOEGF-RYOBIWAXSA-N	591.686	3.513	30	40	KHEB	
CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409324857	VWVRINRYJGVFSG-ZDUSSCGKSA-N	546.378	3.726	30	40	KHEB	
COc1ccc(N2C(=O)[C@@](NS(=O)(=O)c3ccc(N)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1	9344658	KNSIRWXSYIFINP-HSZRJFAPSA-N	523.533	3.547	30	40	KHEB	
CCOC(=O)c1ccc(/N=C2\S/C(=C/C(=O)OC)C(=O)N2Cc2ccc(N3CCCC3=O)cc2)cc1	9846283	DEVCKZPCXWYDFB-YEUZMSPQSA-N	507.568	3.810	30	40	KHEB	
Clc1ccc(-c2ccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCCOC4)n3)o2)cc1Cl	13575085	YYUOURGGNHQKLR-DHRITJCHSA-N	504.378	3.905	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	97966961	TUDWJFPXOQOYEG-FYSMJZIKSA-N	587.467	3.787	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	100898896	ALLWPCYJUTZQBK-OFCRAGEVSA-N	587.710	3.778	30	40	KHEB	in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(C#N)cc1	408944655	GWKWDWLBRNKEGU-KWUVGIHMSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OCC#N	409360041	OHQDNJSVMKREOJ-UHFFFAOYSA-N	522.153	3.810	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1	1436678	FVESISUTLRMZAS-FQEVSTJZSA-N	516.019	3.578	30	40	KHEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2Cc2ccccc2)cc1	13510880	IQNDAJWFPRSTRG-AJBULDERSA-N	508.582	3.838	30	40	KHEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc(OC)c1OC	70699807	KJDXRTHTLSYZDU-IVZMSFFOSA-N	533.533	3.520	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCc3ccccc3)cc2)cc1	98047192	ZCPWLVNDXQZGSS-SSEXGKCCSA-N	619.740	3.817	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311294	BAROSIBPAASLTQ-KBPHNNNPSA-N	505.456	3.504	30	40	KHEB	
COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)cc(I)c1O	102922513	VVPUVGDLVTUTHK-VYPBGABDSA-N	552.394	3.573	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1	408943157	FFLSSGDIKRRERX-PKURCWAJSA-N	613.023	3.819	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(I)cc1OC	408946103	OWBIULOGLJDYEX-BZNKKWMXSA-N	676.529	3.994	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc1OC	409141138	MFYMEGUWDGKKOC-JCMHNJIXSA-N	586.464	3.981	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409244562	FNNATIVRJFOQNH-WOJGMQOQSA-N	530.375	3.953	30	40	KHEB	
O=C(Oc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccc([N+](=O)[O-])cc1	409407836	IJKKALNNZJUOAQ-WZBLMQSHSA-N	510.300	3.718	30	40	KHEB	
COc1cc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc(OC)c1O	1547139198	LTKYPCVOPXUGMQ-YLUJPBCVSA-N	611.007	3.592	30	40	KHEB	
CC(=O)O[C@H](C[C@H](C)[C@@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]12C)[C@@H]1OC1(C)C	2060990611	IHEJMZHKJYHVFF-XNSGYBICSA-N	662.861	3.535	30	40	KHEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)S/C1=N\c1ccc(I)cc1	8838339	BOZKZMKGGZLBSU-GTOLFZDISA-N	509.325	3.580	30	40	KHEB	
CC(=O)OC[C@H](C)c1c(O)c2c(c(OC(C)=O)c1OC(C)=O)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C2=O	68601913	PKHTUSZDBVVOLR-IVEGNSNUSA-N	588.606	3.932	30	40	KHEB	
O=C(C[C@H]1S/C(=N/N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1	101025370	QPSTTZZDQYBWST-OWBBVQPASA-N	522.406	3.641	30	40	KHEB	
COc1ccc(OC)c([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102873271	OXZHLIKMZHZKLG-CZNAVJSXSA-N	524.614	3.635	30	40	KHEB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@]1(C)O[C@H]14	253532631	GCMGJWLOGKSUGX-RFFGSMKTSA-N	660.845	3.710	30	40	KHEB	biogenic,in-vitro
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1OC	408811114	KEGYYOFESSFXBZ-OVCLIPMQSA-N	550.736	3.940	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1	408834648	WTASEMZFAVXVEL-ASSGYOTOSA-N	516.619	3.598	30	40	KHEB	
COc1cc(C(=O)Oc2ccc(Cl)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(C)=O	409409714	QKZZSQUVGFKPNZ-NONVMONDSA-N	508.914	3.634	30	40	KHEB	
CC[C@@]1(C)O[C@H]2[C@@H](C)O[C@@H](O[C@H]3CC[C@]4(C=O)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@]4(O)C3)C[C@H]2O1	70680290	AREVVFYJJNACSQ-QNCNJQLRSA-N	588.738	3.968	30	40	KHEB	biogenic
CCN1C2=C(C(=O)CCC2)C(c2cc(I)c(OCC(=O)NC)c(OC)c2)C2=C1CCCC2=O	100167643	PYIHTJLTYOBETQ-UHFFFAOYSA-N	564.420	3.858	30	40	KHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CCCN3CCCC3=O)C2=O)c([N+](=O)[O-])c1	102931931	CBPHPGKRZNTYHZ-WHEOYJBGSA-N	525.587	3.576	30	40	KHEB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@@H]1O	253388382	QTAIHYVDCKOYHV-RNPZKQOHSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](C[C@]12C)OC4=O	253500725	JYWRCSAWBUAIFO-RXSZERGPSA-N	500.588	3.833	30	40	KHEB	biogenic,in-vitro
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccc(F)cc1	409403682	IYBSGFQGDOQTAI-YKTUVVHCSA-N	559.335	3.589	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC	409406572	KLFQALGSFFYIOU-PVIIJVKYSA-N	525.783	3.583	30	40	KHEB	
O=C(COC(=O)Cc1cccc(C(F)(F)F)c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	12657621	XOCXCVGRCBQHQP-UHFFFAOYSA-N	511.522	3.681	30	40	KHEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N2c3ccccc3SC[C@H]2c2ccccc2)cc1	13027422	QLSFPEHKAWEKPO-QHCPKHFHSA-N	521.620	3.916	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)C1=O	16606337	PFWATWKLCVIJFA-HYARGMPZSA-N	503.486	3.551	30	40	KHEB	
Cc1cc(C)nc(N/N=C/c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)n1	96022398	CQFCHQIZKOGBHU-MTDXEUNCSA-N	537.690	3.568	30	40	KHEB	
CCOC(=O)/C(=N\Nc1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1Cl)C(=O)c1cccnc1	102949587	KZQOXOBCVSCCEX-MEFGMAGPSA-N	516.963	3.758	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(=O)O	409287724	YMUBMXXTJSYKGZ-UHFFFAOYSA-N	525.153	3.584	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(O)c(OC)c1	409292549	HBDBWPGIMRSJEO-UHFFFAOYSA-N	528.144	3.922	30	40	KHEB	
C[C@@H](C[C@H](C)CCCCCCCCC/C=C/C[C@H](O)CCC[C@H](O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)/C(O)=C1\C(=O)[C@@H]2C[C@@H](O)CN2C1=O	2048392542	MGYSOSIDALEBDU-UFAWFWBVSA-N	770.014	3.732	30	40	KHEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1OC	8440640	ALCDPOMKQPWPAT-NRFANRHFSA-N	549.418	3.711	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(Br)cc1OC	408933505	BBPSLSVKUDRBKU-TZPPZLRXSA-N	627.513	3.599	30	40	KHEB	
Cc1ccc(NC(=O)COc2ccc(C=Nn3c(O)nc4ccccc4c3=O)cc2I)cc1	409362167	SOCBKDHOLNEKSR-UHFFFAOYSA-N	554.344	3.915	30	40	KHEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC[C@H](c2cccs2)N2CCOCC2)c1	13013542	VTBFQBPKPLGSNS-XMMPIXPASA-N	511.669	3.933	30	40	KHEB	
CCc1ccc(-n2c(=O)/c(=C/c3ccc(OC)cc3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1	101313161	SZMZPHWCSSVLRZ-RHFUMXTFSA-N	516.644	3.713	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1OCC	103850467	IJJNIGHRRSWPKC-MHWRWJLKSA-N	534.281	3.507	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097225	MTTQYHMEYWSODW-QTTRZTASSA-N	624.557	3.895	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409102327	YUMBPLYXMUPCOJ-OGRZUZBBSA-N	550.080	3.778	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(I)c1OCC(=O)O	409174399	RYRLHVYNUZAQES-CAOOACKPSA-N	550.330	3.871	30	40	KHEB	
CCOc1cc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1	409198935	MQEYWZQIFMGHMP-RHANQZHGSA-N	557.571	3.814	30	40	KHEB	
Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)S1	409375713	OHJXZQJUUWKSFU-MOSHPQCFSA-N	516.417	3.887	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@@H]3CCC(=O)N3)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205827	NHJCDEACRMNPOL-LZQXRDRYSA-N	695.081	3.645	30	40	KHEB	biogenic
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C	9192758	LDASJSCIBQRMTQ-QFIPXVFZSA-N	504.499	3.890	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	101311846	WGGKIXHGRCDDQR-VHOSEGAWSA-N	561.526	3.850	30	40	KHEB	
COCc1cc(C)n(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c(=O)c1C#N	408599881	NONSQQYNKKUZQU-UHFFFAOYSA-N	504.612	3.684	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccc(F)cc3)cc2Br)C(=O)NC1=S	408903215	VUTPYBZKXKRSKI-LICLKQGHSA-N	562.417	3.817	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1	408926820	YOWAOKSYOAITCY-YDZHTSKRSA-N	529.487	3.684	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1I	408951777	MPDJXRFCUGGTSG-AWNIVKPZSA-N	644.159	3.856	30	40	KHEB	
C=CCOc1c(I)cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957886	ULECYJKTSCNTTL-ZWVDOSCRSA-N	694.523	3.775	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	409134661	PASGYBVEAVCZER-WOJGMQOQSA-N	604.397	3.771	30	40	KHEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3C)cc2)C1	409140163	FHWUGVKFCPHFBO-KRWDZBQOSA-N	500.393	3.739	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409390317	UMJKVZSWJWIJIM-ONQGDUAMSA-N	562.651	3.785	30	40	KHEB	
CCCC[C@]1(C(=O)OCC)C[C@@](C)(C(=O)C[n+]2cc(Br)cc(Br)c2)OC1=O	1787090	SLVCBTGOQZPHTO-RBUKOAKNSA-N	506.211	3.514	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cccs1	2139161	DIDKHHBATQGPQW-VZIOXZNFSA-N	501.589	3.991	30	40	KHEB	
CCCCCn1/c(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9280833	GEOIFDQPEZFFDP-QCKNELIISA-N	515.570	3.786	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	33678477	WDNBHSVPAFOFDJ-BAXPTACRSA-N	522.392	3.642	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(Br)c2)C(=O)NC1=S	408902824	LRKBRHCJXZPMQE-MHWRWJLKSA-N	501.358	3.539	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC)c(Cl)c1	408946846	ISNZOFUVLCYUAH-IQLUKOFUSA-N	581.453	3.913	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408948603	KTKXVSQQLZRNPY-RGDPDCODSA-N	683.940	3.565	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409035347	PPQAKZOTQQENLC-DFXMODJXSA-N	640.714	3.914	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	409101436	XSERGCXWLWVBFK-MFCBUNOESA-N	622.700	3.602	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccccc1C	409341118	CTHDTZNXDQTSJQ-UHFFFAOYSA-N	517.498	3.617	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	8858431	IAICYINSRJNLOR-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
CN(C)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccccc3)c2=O)cc1	12564874	SWOUQBHEUXIJDA-CGXKQFGFSA-N	501.011	3.760	30	40	KHEB	
COc1ccccc1NC(=O)C[C@H]1S/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)N(CC(C)C)C1=O	16035538	FQJIHOWCOBTLRJ-JOWZZTKRSA-N	518.661	3.562	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	100777293	HQYPRYXOHLTGSX-HPFVHPJRSA-N	545.661	3.736	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@@H]2C(C)(C)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O	248339329	STOYMKJWHHPSDH-UMUVARQGSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)N2CCOCC2)c1	1531275222	ICHFTBGDNVTLCL-JEWIKEISSA-N	527.419	3.792	30	40	KHEB	
c1cc(N2CCOCC2)sc1[C+](c1ccc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1	16430812	VYMFUDUHXTVPMI-UHFFFAOYSA-N	517.722	3.795	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H](S(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	68602719	DPLRVQYYTXSARN-UGKGYDQZSA-N	509.646	3.861	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	98046625	YIRCGCATNXTCFA-MRXNPFEDSA-N	527.580	3.881	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311154	GWERAAHUPGADSI-SPQNEXIPSA-N	519.483	3.894	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102862370	AIEQVXNGDOPABJ-NXLSWJSLSA-N	506.990	3.588	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223517324	RAAUOFOCRSXKTL-LJAQVGFWSA-N	549.693	3.998	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408940319	BUXJDKOSCHUWBU-DBNGTPQOSA-N	575.666	3.923	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(N)=O	409289150	LBDXQOWKCBROSR-UHFFFAOYSA-N	507.772	3.520	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)c2ccccc21	409385698	CEPLKZBDQDPMMQ-QQYUXEJHSA-N	547.080	3.660	30	40	KHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1O	1547138965	IQGWCURMNDKNPF-GAQROLNNSA-N	580.981	3.584	30	40	KHEB	biogenic
COC(=O)C1=C(C)[C@@](C(=O)OC)(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])NC(C)=C1c1ccccc1	33560913	JLJMWRZZYOZNDH-YABZZONLSA-N	523.502	3.727	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34696459	LQGZIRIDERANMX-QHCPKHFHSA-N	517.611	3.820	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCc1cccnc1	70698598	BALOCZADKVMOGB-ZNRCXUDMSA-N	536.669	3.853	30	40	KHEB	biogenic
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310150	QIUXTPHOFBGPGM-XIRWQIPHSA-N	515.440	3.855	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccc(Br)cc1	102538271	VOLGXOLWRYGLBX-MRJHHRETSA-N	503.368	3.732	30	40	KHEB	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccccc1Sc1ccccc1C#N	103098753	ARIFUJZMCZFNKL-UHFFFAOYSA-N	567.645	3.534	30	40	KHEB	
C=CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1I	409147131	VERWJJRZRARCBD-HNNXBMFYSA-N	607.182	3.925	30	40	KHEB	
Cc1ccc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)o2)c([N+](=O)[O-])c1	409197207	YOHUNVJXQYYKFV-WGOQTCKBSA-N	500.519	3.796	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409293921	KAAZWCGQFYAKSY-ZDUSSCGKSA-N	547.362	3.851	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	8407438	PKZLYIGHESPTFS-XOBACGFXSA-N	660.486	3.705	30	40	KHEB	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCC	85552409	KNWHKVBHCLQVFX-CZUYTOTJSA-N	806.088	3.651	30	40	KHEB	endogenous,in-man
CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S/C1=N\c1cccc(S(=O)(=O)N(C)C)c1	97981953	MBHCRJVZGKELEB-OXCJDURQSA-N	547.659	3.994	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	102929113	BUQVBYMFXDADEU-HVESIFNPSA-N	500.554	3.943	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1cc(OC)c(OC)cc1Br	408769280	MJQSLDOAGDRPHR-ZFWDJNJRSA-N	642.528	3.879	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(C(C)(C)C)cc1	408953020	OLHVMDNYJYJYCI-CQDHJDPASA-N	524.618	3.505	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409105501	IAURNDQNWOULJG-OGRZUZBBSA-N	671.557	3.737	30	40	KHEB	
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5955318	REFVWXOGQQFDSV-WMJDNDCMSA-N	600.646	3.583	30	40	KHEB	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)[C@H]2[C@](C)(C(=O)OC)C=CC(=O)[C@]12C	8382508	NHOIBRJOQAYBJT-IMGVWCFESA-N	540.609	3.922	30	40	KHEB	biogenic,in-vitro
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2cc(OC)c3c(c2)OCO3)c1	96335837	CTBOIWJXKHMFHM-XMMPIXPASA-N	517.490	3.940	30	40	KHEB	
Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Br)ccc21	100812430	IKESDVOEUGDXKE-DAFNUICNSA-N	532.445	3.561	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(O)c(OC)c2)nc1C	102896098	WOXSEPRDQPKXMR-LFVOPCPISA-N	510.524	3.587	30	40	KHEB	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14	238749265	TYQLALYCGAKSBE-RVSRDCRDSA-N	508.611	3.810	30	40	KHEB	biogenic,in-vitro
CCC(=O)O[C@@H]1C=CC=CC[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H]1C	301054332	NVBREHSOJSEKBQ-MATDLAOHSA-N	884.070	3.974	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(C(=O)OCC)c2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408595662	LBPWUKYTZDYEIB-GOSISDBHSA-N	537.642	3.800	30	40	KHEB	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c1	408721195	MARRSIGDQILWJW-KSEXSDGBSA-N	521.291	3.977	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCC)c(OCC)c1	408946865	IVDCFJLYMDCMLT-FZBVERTKSA-N	682.512	3.609	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(I)cc1OC	409047487	UNIHLWBJBOAXPF-XOYGFPHKSA-N	616.477	3.976	30	40	KHEB	
COC(=O)COc1c(OC)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409296912	JENBREGGATWEHJ-UHFFFAOYSA-N	547.362	3.807	30	40	KHEB	
C=CCc1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	1531303432	UZMFKEFYJASEPD-UVHMKAGCSA-N	513.392	3.595	30	40	KHEB	
COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCCN1CCOCC1	9111037	MDHHQGQHOCDHMO-RUZDIDTESA-N	512.578	3.922	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccc(OC)cc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	100762470	YQDRSSYROSGZTH-JWGURIENSA-N	533.679	3.725	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Cl)c(Cl)c2)/C1=C(\O)c1ccc2c(c1)OCCO2	102697011	CROSXTPRTNGGPB-AYWGPLOBSA-N	533.408	3.909	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	409035599	JLRUNIKQTTWWFS-OGRZUZBBSA-N	516.619	3.598	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	409096778	LZYXGCAYMFOIHF-SJJVXOANSA-N	592.674	3.594	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	409365070	XGBXFOOQZSPFIT-UHFFFAOYSA-N	523.615	3.700	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCc1ccc2c(c1)OCO2	409407872	VTEMYLJRHGUEEC-YKTUVVHCSA-N	525.355	3.906	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(Br)cc(Br)c(O)c1Br	409408835	RTTJEZLBMGUPCC-WBAAPLAPSA-N	518.987	3.821	30	40	KHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CS(=O)(=O)C[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc(C#N)c2)c1	575420975	GAOCDHGWUKSANB-ACHIHNKUSA-N	660.799	3.678	30	40	KHEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cc(C)nc([C@@H]3CCCN(CC#N)C3)n2)n1	585294197	PEFPYQMFLVVPCI-LJQANCHMSA-N	521.647	3.848	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc(OCC(=O)N2CCOCC2)c1	1531114760	IKXKMLHQNCPDJI-DICXZTSXSA-N	527.419	3.576	30	40	KHEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692364	YYLYQOFMNOOCCN-RIXDXINBSA-N	587.710	3.938	30	40	KHEB	biogenic
CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)O)C(C)C)C(C)C	256072528	JFSQSDAOQLNSQI-LBEJOGNCSA-N	736.996	3.562	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1OC	409087251	XYBFDNOAWMEXOL-ACJNQYEBSA-N	565.651	3.903	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409297118	JZOBONTVZLSKTD-SNVBAGLBSA-N	568.178	3.961	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1cccc(F)c1	409362941	TVORMWUMSQHGMI-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])c1	409408953	SFWJGCKMASHCKY-HZVDNRATSA-N	541.314	3.986	30	40	KHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)[C@@H]1Cc2ccccc2CN1C(=O)c1ccco1	2654900	UZTIRZAOWFDEFG-QHCPKHFHSA-N	520.611	3.736	30	40	KHEB	
CC(C)(C)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	16750630	YKKJJRWLNHZKNS-VWLOTQADSA-N	506.599	3.666	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br	408765071	BIEHAWKXBLKHRU-FNGUVFISSA-N	543.464	3.634	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OCC	409061653	ZAWABNNYVHKMHD-MOSHPQCFSA-N	606.438	3.858	30	40	KHEB	
CCOC(=O)COc1cc(/C=N\Nc2nc(=Nc3ccccc3)[nH]c(=Nc3ccccc3)[nH]2)ccc1OC	409201957	ROVAGJLEJVJQGN-QRQIAZFYSA-N	513.558	3.599	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531230156	PFZPERTWDRSONO-JZNDDVEWSA-N	572.416	3.701	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)cc1OC	70701039	NGUZRQZTYYAEMW-ALORDFFLSA-N	542.544	3.992	30	40	KHEB	biogenic
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	70707993	FFCDTGWYWBXBEK-JQJFMOTFSA-N	638.802	3.900	30	40	KHEB	biogenic
CN(C)S(=O)(=O)c1cccc(/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2ccccn2)c1	97981967	MQQUUMJBTGQFLL-SSTAQYRCSA-N	537.667	3.535	30	40	KHEB	
COC(=O)c1ccc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cc1	408962422	RSZDHWGMRVKJMB-QAAICXCNSA-N	518.595	3.521	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC	409330624	BWZBOZILCOOMPA-ZDUSSCGKSA-N	517.336	3.842	30	40	KHEB	
CCOc1cccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	101162672	WXFYEXUCAIHVSD-HSZRJFAPSA-N	545.430	3.854	30	40	KHEB	
NC1=C(C(=O)c2ccccc2)[C@H](c2ccco2)C(C(=O)c2ccccc2)=c2s/c(=C\c3ccco3)c(=O)n21	101461665	LPLQOFINOQKELG-RJYQMNAMSA-N	520.566	3.766	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)c1	408789435	JETAIIRAIJLDBS-CMISJSSVSA-N	536.613	3.785	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OC	409041324	UYZGORKTQIVLDS-FOOJEKODSA-N	504.608	3.544	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC(C)C	409305365	MKTUJQIIKHMNSJ-UHFFFAOYSA-N	518.364	3.697	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409347935	PCFLHHDZNVBJGF-NSHDSACASA-N	539.180	3.840	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1coc3ccccc3c1=O)C2=O	524730031	RVSPTHOCZXZFTJ-YRQPMEPRSA-N	535.936	3.944	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(Oc3ncccn3)c1)C2=O	604406341	MPRDYDZXXCOQCC-IRDZWROISA-N	658.067	3.771	30	40	KHEB	biogenic
O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)c1)N1CCOCC1	12660644	ROVIYNOZKGIDNQ-SSDVNMTOSA-N	507.852	3.988	30	40	KHEB	
Cc1nc2ccccc2c(=O)n1/N=C/c1cc(I)cc(I)c1O	100871592	YWGYMLMQEZYUIQ-UFWORHAWSA-N	531.091	3.502	30	40	KHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2CCN2CCOCC2)c1	101313462	ZJGMFIWSZPTEKB-CJJGVWJISA-N	506.599	3.793	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316192	SKYSGNFERZMRNJ-KJSDEICGSA-N	552.900	3.619	30	40	KHEB	
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Br	408791727	BNPYPBMDYUEYNL-BIQZSBNKSA-N	505.346	3.933	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc(C(=O)O)cc3)cc2Br)C(=O)NC1=S	408903365	RPZHZVWCROTQNX-CXUHLZMHSA-N	531.384	3.548	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C(=O)NC1=S	408903530	ZEYPJUZODAXECA-LICLKQGHSA-N	500.960	3.829	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OC)c1	408958536	WFACPIPTXYCCAJ-SIRAEACFSA-N	635.512	3.765	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OCC	409075838	URKFPXPGXKYKMU-WOJGMQOQSA-N	520.298	3.934	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(OC(=O)c2ccco2)cc1	1742383	NQSJAHMELFEAGQ-ZDQFFALBSA-N	571.567	3.685	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccccc2)=C(N2CCN(C/C=C/c3ccccc3)CC2)C(=O)c2ccccc21	20025384	QCNWGPBYOYFUEV-FMIVXFBMSA-N	513.619	3.587	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(F)cc1	20171432	QNOPWPRPGSMAAX-OAQYLSRUSA-N	503.368	3.889	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl	32639286	BGKADBMEZKDINX-YBZSAHNDSA-N	508.449	3.510	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)/C(C)=C/COC(C)=O	67913177	STOYMKJWHHPSDH-JOWGORIDSA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCc3ccccc3)cc2)c1	98047935	NILMKXDONFBHKK-SSEXGKCCSA-N	619.740	3.817	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317763	UBELZRHGHWXSMY-ZWTLYLSISA-N	562.838	3.625	30	40	KHEB	
O=C(O)c1ccccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)o1	408721404	QOQMOVCIGZPLJV-MYKKPKGFSA-N	520.303	3.767	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(C)C	408938459	AKSUHYRKJYMALW-ABYXFGPGSA-N	584.670	3.641	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)O)ccc2Cl)o1	408943154	FFLSSGDIKRRERX-IXENOIEWSA-N	613.023	3.819	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408955870	QXSPXUGQNFPVCE-NJAOJLFESA-N	649.657	3.703	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OCC	409032633	CQJRKJLAZFWEPH-RYOBIWAXSA-N	560.672	3.996	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692034	KGVHXRBFRXAPHI-JQWYLFLISA-N	555.716	3.560	30	40	KHEB	biogenic
CCCCCCCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	98050635	PIEYYMFAQMSYFF-FMTGGWRCSA-N	515.644	3.580	30	40	KHEB	
O=C1C(NS(=O)(=O)c2cccs2)=C(N2CCN(c3cccc(Cl)c3)CC2)C(=O)c2ccccc21	100855442	HQNIQZQMKGFDMV-UHFFFAOYSA-N	514.028	3.793	30	40	KHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	408757476	XQVKLJDREWJPCL-CIAFOILYSA-N	517.432	3.634	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1cccs1	408916589	YDFXVYPLMSPUDC-BDPRQDHOSA-N	557.653	3.908	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(C)C)c(Br)c1	408959065	YETNCXRDBDGQEC-FAJJXVGLSA-N	605.486	3.757	30	40	KHEB	
C#CCn1c(C)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409040784	UOOWRFLFHCOITM-OXDPQRGISA-N	627.719	3.645	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC#N)c([N+](=O)[O-])c1	409295609	RBBODBSZRAYWEV-UHFFFAOYSA-N	521.125	3.923	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)OC)c(OC)c1	409299715	URYWWJZQFALOBR-AWEZNQCLSA-N	502.365	3.943	30	40	KHEB	
CC(=O)O[C@@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@]534)[C@@]21C	1857788390	KPDOJFFZKAUIOE-HVJDTHIASA-N	514.571	3.690	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	8934800	GYYFKOUNOYEMAR-DEOSSOPVSA-N	509.559	3.684	30	40	KHEB	
C=CC(=C)CC[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O	35464969	BEFBCLTWLOLKAQ-ZRWUOFBDSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccccc2F)nc1C	102654156	JLLDFYRMMWFVJV-LFVOPCPISA-N	510.499	3.775	30	40	KHEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154400	ZNBCLROOLAULIP-MHZLTWQESA-N	537.657	3.530	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	251292817	XDDUTOXDQMEBNQ-DFFQFHJCSA-N	529.684	3.732	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	408793378	FEQZTGILGPGXNK-OMUIKQHUSA-N	582.372	3.784	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S	408901865	ICAHAETUQBOKFD-WOJGMQOQSA-N	605.454	3.829	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	409296707	IQSPWSNBFOFRLE-UHFFFAOYSA-N	553.531	3.838	30	40	KHEB	
Cc1ccccc1NC(=O)COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	409405851	IHUUFTNCNXVJMD-PCNTZYQVSA-N	508.372	3.916	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	1531340917	WIKFYMZJQGGKOW-BHGWPJFGSA-N	533.335	3.764	30	40	KHEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(NC(=O)C(C)(C)C)n1	1570007124	AOJSDVLILWNASE-XNVXDSCASA-N	704.853	3.701	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	59418316	ODJDCYWSNBZYKA-RDRPBHBLSA-N	521.597	3.871	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310371	RSCPUYHWBCGYLL-FGEDTZIGSA-N	548.636	3.727	30	40	KHEB	
C#CCOc1c(I)cc(I)cc1/C=N/N=c1[nH]c2nonc2[nH]c1=Nc1ccc(I)cc1	408729188	AHCKEYKTZWUQMY-YSURURNPSA-N	763.075	3.872	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCc2ccc([N+](=O)[O-])cc2)c(OCC)c1	409370989	BSBFLTAYSPPLHZ-SSDVNMTOSA-N	528.372	3.995	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-])Nc1cccc(F)c1	409408497	QXWIYCAAVYWBJP-BKOMJCAWSA-N	512.881	3.546	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	2797443	QTMLZZWDDHYKCB-XXMKCSCWSA-N	534.634	3.640	30	40	KHEB	
Cc1cccc(C(=O)Oc2ccc([C@H]3C4=C(Nc5c3c(=O)n(C)c(=O)n5C)c3ccccc3C4=O)cc2)c1	33165310	JYZCPHZHEFHATD-QFIPXVFZSA-N	505.530	3.777	30	40	KHEB	
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317768	MSJXKWXLKNZGIK-GFGLJSBJSA-N	518.442	3.863	30	40	KHEB	
N/C(N=c1cc(C(=O)/N=C(N)/N=C(/N)Nc2ccc(Cl)cc2)n(/C(N)=N\C(N)=N\c2ccc(Cl)cc2)c(C(=O)/N=C(N)/N=C(/N)Nc2ccc(Cl)cc2)c1)=N/C(N)=N/c1ccc(Cl)cc1	197639635	QPXWVPWXKHCYAE-UHFFFAOYSA-N	958.667	3.536	30	40	KHEB	
CCOC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I	408796114	OCBGXDANPXNJLS-OAQYLSRUSA-N	559.356	3.975	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409104918	LDKJMQYSXMALAY-INZJWMLVSA-N	517.651	3.677	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(C(=O)c3ccco3)CC2)nc2sc(-c3ccccc3)cc2c1=O	12566971	DYPUVXCUCQLAAK-UHFFFAOYSA-N	520.636	3.981	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OCc1ccccc1C#N	12630964	XTMHOKAHAIGSGJ-SRZZPIQSSA-N	511.490	3.931	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102506717	PYHNSVXIXOXALL-CZNAVJSXSA-N	538.641	3.943	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(Br)cc1	102872924	AZCIQTREFCSERG-PGVNHDJNSA-N	532.435	3.944	30	40	KHEB	
Cc1ccc(N=c2nc(N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c(N3CCOCC3)n2)c(Br)c1	408721297	OBLLFNHQBXSQIZ-WYMPLXKRSA-N	547.801	3.952	30	40	KHEB	
COC(=O)COc1c(I)cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408798299	VYINIHBFEDOYPS-HXUWFJFHSA-N	575.355	3.593	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(C)C	408938462	AKSUHYRKJYMALW-MDPQHBEISA-N	584.670	3.641	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1	408957658	UBPBOTKXVOTTSO-POTNBDKBSA-N	629.670	3.666	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)OC)cc2)C1=O	409050984	FWWKNOGZHXNTMX-PDGQHHTCSA-N	501.944	3.753	30	40	KHEB	
O=C(O)CCN1C2=C(C(=O)CCC2)C(c2ccc(OCC(=O)O)c(Br)c2)C2=C1CCCC2=O	409070535	YYCJCJFVLZWTLE-UHFFFAOYSA-N	518.360	3.801	30	40	KHEB	
COCCN1C(=O)/C(=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)SC1=Nc1ccccc1	409385776	KGKGLNLHVYNGOY-MTTLQMSQSA-N	560.470	3.937	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Cl)cc1[N+](=O)[O-]	409408986	SJMLSFNQLHSSQF-YKTUVVHCSA-N	508.918	3.715	30	40	KHEB	
CC(C)(C)C(=N/C(O)=C(\NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1C[C@@H]2CCC[C@@H]2[C@H]1C(=O)O	1560407526	KXKSNEURYUTLJN-RUXCFCHASA-N	511.623	3.713	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	8914330	DEBWBMWJVUHJCO-VWLOTQADSA-N	501.539	3.888	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	95201988	JQAGCCUVUJTOIP-FPTDNZKUSA-N	514.556	3.922	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317519	HJYBBFPIRATGGJ-WRBPGETISA-N	508.621	3.946	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1	102546789	AHWKKSJNTYQPGM-NPJIAGGLSA-N	536.606	3.797	30	40	KHEB	
N#C[C@H](/C(=N/S(=O)(=O)c1cccs1)c1ccccc1)c1nnc(N2CCOCC2)n1-c1ccccc1	102941010	HMXMSJCUXDFTFY-HUXMSJMZSA-N	518.624	3.651	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	409351645	UPXMZOUFEIBDEB-UHFFFAOYSA-N	539.298	3.963	30	40	KHEB	
C=CCOc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC	604404050	ANTFHDWTNTWUQL-GPUOSQHSSA-N	650.084	3.763	30	40	KHEB	biogenic
COc1ccc(CCN2C(=O)[C@](NC(=O)c3ccncc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	2374769	BICDHZHYYPOWHL-SANMLTNESA-N	531.531	3.858	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2sc(-c3ccccc3)cc2c1=O	2679444	OOXHRWAFXFYTKA-UHFFFAOYSA-N	512.638	3.689	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC(C)(C)NC3(C)C)cc1	4177794	QKJJMYUKLWJNHH-UHFFFAOYSA-N	516.689	3.621	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5540440	XHHBYYJANYLRLB-KFEALIJWSA-N	577.011	3.665	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)c(OC)c(OC)c1	8399727	CJOFEFUALBZICH-FQKMCRJQSA-N	585.638	3.956	30	40	KHEB	
COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])C(=O)N2C[C@H]2CCCO2)cc1	15911498	UPHBUCVDIAKDET-WOKKXSOMSA-N	514.560	3.751	30	40	KHEB	
C/C(=N\NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1ccccc1OC(F)F	15913437	HKXJPMJLYJYJOC-DHRITJCHSA-N	518.995	3.673	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1coc2ccccc2c1=O	35240915	ARYKETISLVXUSG-VQUVXCFPSA-N	511.596	3.702	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H](S(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	68602710	DPLRVQYYTXSARN-SIKLNZKXSA-N	509.646	3.861	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccccc2OC)S(=O)(=O)c2ccc(OC)cc2)s1	223692577	MTAIOAXOCSFCOD-UHFFFAOYSA-N	506.631	3.667	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(OC)ccc1OC	409102066	ZSROKQAAEPVGTG-LCQSEVKBSA-N	569.687	3.599	30	40	KHEB	
O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409404981	FNYARENXODFLCF-MFRYECHYSA-N	557.332	3.655	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)c2ccccc2Cl)cc1	5723927	WOKVPWYZNYRAMP-JQYNYKRXSA-N	527.946	3.622	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21	33411929	YKTMBAYIUBTCSS-YTJFNGROSA-N	508.556	3.956	30	40	KHEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccccc2OC)c2ccccc2S1(=O)=O	36612669	DFVNUKSSJUAWGB-UHFFFAOYSA-N	521.547	3.671	30	40	KHEB	
C=CCc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	100630138	YBVBXLHZZGBDAD-UHFFFAOYSA-N	531.428	3.948	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)ccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	408822407	BJBMQDFSJLYUOL-LJJBLSSYSA-N	507.999	3.663	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc([N+](=O)[O-])c3)cc2Br)C(=O)NC1=S	408901779	BZMSKIRYNBDXJY-CXUHLZMHSA-N	532.372	3.758	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(OC(C)=O)cc2)c1C	408957311	SQJHVHNKMSWOLH-MHIZIFRVSA-N	619.675	3.540	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	409085531	XFCOMOGMMADDDZ-KEQCBNTKSA-N	611.514	3.980	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	409309818	MUQRESQWZHAWLZ-LLVKDONJSA-N	536.770	3.980	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCCN=c2nc[nH]n2C)c2ccc(SC)cc2)C(=O)C[C@H]1C	1547139461	QLFGESWKPXCALK-DSXRYIJDSA-N	656.161	3.767	30	40	KHEB	biogenic
O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105743	WZIQIADHFBBLAQ-DEOSSOPVSA-N	521.570	3.784	30	40	KHEB	
CCc1cc(-c2ccc(OC)cc2)c(C#N)c(=S)n1[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5955320	REFVWXOGQQFDSV-RKJAVHAZSA-N	600.646	3.583	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(Cc3ccccc3)CC2)cc1	38152516	BHWRNORZODNMMI-ZXPTYKNPSA-N	544.633	3.716	30	40	KHEB	
O=C(C[C@H]1S/C(=N\N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1	97981109	QPSTTZZDQYBWST-VAYDFKCMSA-N	522.406	3.641	30	40	KHEB	
CCOC(=O)c1nn(-c2ccccc2)cc1[C@@H]1NC(=O)[C@@H](C#N)C(=S)N1c1ccc(Br)cc1	101459309	IKSMDIBUXMRUMF-YLJYHZDGSA-N	524.400	3.914	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(F)cc23)n1	101992260	SMJBTEXKPDROKC-KRWDZBQOSA-N	527.560	3.525	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)c(S(=O)(=O)N2CCOCC2)c1	102981028	ARLIQCJGXINLHO-OGCOBRASSA-N	508.556	3.956	30	40	KHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc(OCC)c1OCc1ccc(I)cc1	408593477	PTUKOACMVNAPTD-YBFXNURJSA-N	562.360	3.975	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OCC	408802460	FHSINEYLNSFNDW-LFIBNONCSA-N	518.307	3.921	30	40	KHEB	
COC(=O)COc1c(I)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408965813	MHEMBNMRCWUHPV-LICLKQGHSA-N	554.362	3.752	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)c(C)c1	8433203	CDMDEDSAZSSXGZ-HHHXNRCGSA-N	519.642	3.926	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294311	MLFXDPIHOVZYGR-IUKMQXEJSA-N	501.539	3.731	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccc(I)cc2)cc1OCC	408819434	QUMDZABMYOJRSY-CIAFOILYSA-N	518.760	3.668	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-]	409409520	WACBMPAQPWZCEZ-YKTUVVHCSA-N	553.369	3.824	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	2074459	MSVYIXOKLLQIAQ-WINIVTDRSA-N	523.582	3.969	30	40	KHEB	
Cc1ccc(S(=O)(=O)O[C@H](C=O)[C@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	5723157	QMQSVDQCFXTXAH-IDZRBWSNSA-N	546.641	3.998	30	40	KHEB	
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](Cn2c(=O)n(C[C@H]3O[C@H](O)[C@H](O)[C@@H](OCCCCCCCCCC)[C@@H]3O)c3ccccc32)[C@H]1O	8453571	PHQXLFWWPFATEG-NOJAZMCSSA-N	738.960	3.733	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20231954	VDNGFZDCBZGQDH-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408951735	NIRBBOQOJQMFJC-VOUNGVGKSA-N	775.391	3.516	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)OC	409340895	BNURBWIRRNXVAR-LLVKDONJSA-N	524.755	3.739	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(F)cccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	2301085	GEMMAWJAXWIANJ-QCHPHUCNSA-N	526.973	3.682	30	40	KHEB	
COC(=O)[C@H]1[C@H](C(=O)OC)[C@@]2(OC(c3ccc(Cl)cc3)=CC2=O)[C@]12OC(c1ccc(Cl)cc1)=CC2=O	3956890	FHEXWFBUXUHTOJ-SAZLYLDSSA-N	529.328	3.644	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(OC)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C	9329346	XKWPQBHSQMKKEJ-GOSISDBHSA-N	509.496	3.938	30	40	KHEB	
COc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)N=C(c2ccccc2F)N3)cc1	12371060	DJDORZMJHVFRQZ-UHFFFAOYSA-N	502.346	3.866	30	40	KHEB	
COc1ccc(OC)c(NC(=S)/N=C(\NCCSCc2nc[nH]c2C)Nc2nc(C)cc(C)n2)c1	16283537	GKKKQBZKEAFZKV-UHFFFAOYSA-N	514.681	3.830	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(CCC)c2ccccc23)cc1C	24193090	XDIJJQJCPBRRQP-GDLZYMKVSA-N	503.599	3.611	30	40	KHEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC1CCCCC1	70697021	CNOMDEXAFZBSGL-ZQIDOJFDSA-N	557.728	3.809	30	40	KHEB	biogenic
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	102554633	PJNFQLOZNNQBOO-BAXPTACRSA-N	522.392	3.730	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531201	VTRDANCBYRZCRZ-ZJLSFCNUSA-N	801.998	3.506	30	40	KHEB	biogenic
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)OC)c(OCC)c2)C(=O)N1CC	408848423	URHSSNLWZGEQLA-XBYWKDNBSA-N	518.373	3.554	30	40	KHEB	
COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)c1OCC#N	408985035	KPNBYSKJXHZPDU-OQLLNIDSSA-N	500.374	3.808	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)OC	408987136	DQKSKRZNNOGNQC-ODLFYWEKSA-N	512.946	3.994	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409047348	UBRXFGMNIDDVJJ-SFKHYTNKSA-N	669.152	3.813	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409076499	AZWJJHZZUDDAAY-YXDQGSNCSA-N	612.502	3.870	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409295452	FIPFJRZTVOXXIL-LBPRGKRZSA-N	533.335	3.933	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1	409402741	FYTYSPZYLPVWEO-YKTUVVHCSA-N	524.371	3.616	30	40	KHEB	
COc1cccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102518861	PJIPESFBOOQING-SBXHHDGASA-N	506.555	3.594	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(I)c(OCC(=O)O)c(OC)c1	408842160	NAEYWHIZKDJFBK-FQEVSTJZSA-N	575.355	3.895	30	40	KHEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	408918919	QPQOSEWAQHNYPG-LDADJPATSA-N	548.358	3.987	30	40	KHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9192882	WGHODWMFKICNGP-XMMPIXPASA-N	509.559	3.540	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(OC)c1OC	20132285	ZRMRKXVJAAXYJO-QHCPKHFHSA-N	527.618	3.746	30	40	KHEB	
COc1ccc(C)cc1NC(=O)[C@@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	34858800	MFOZAORVLIHAQU-AREMUKBSSA-N	504.612	3.562	30	40	KHEB	
COc1cccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)c1OC	70687480	ZVTQKMMWAIIGFJ-PUQDDCAWSA-N	542.717	3.755	30	40	KHEB	biogenic
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Br)cc1	101062514	JDHQHZYNDDVCMD-YDJIHCHBSA-N	505.796	3.856	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2OC)cc1Cl	102881230	WJPFARQMMLVNEZ-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
COc1ccc2[nH]c(=O)c([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)cc2c1	524729117	DILOWULTTWQWJS-ROLOREJGSA-N	564.978	3.688	30	40	KHEB	biogenic
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cccc([N+](=O)[O-])c1OCC(=O)O	1531114757	HPGCPUZEAGJMEA-RMORIDSASA-N	503.309	3.710	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cccs1	2139169	DIDKHHBATQGPQW-QCHPHUCNSA-N	501.589	3.991	30	40	KHEB	
CNc1nc(N/N=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])nc(Nc2cccc(C(F)(F)F)c2)n1	6073990	GHLGPBFOMMQVID-NSKAYECMSA-N	520.428	3.964	30	40	KHEB	
COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)c(F)c2)=C(O)C(=O)N1CCCN1CCOCC1	9111036	MDHHQGQHOCDHMO-VWLOTQADSA-N	512.578	3.922	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1Cl	408821898	AFKSBOAYXZYHLX-YMSBRDKKSA-N	517.010	3.930	30	40	KHEB	
C=CCOc1ccc(Cl)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409031662	JYKCVBFRFZDPKH-STEKTNRRSA-N	627.115	3.967	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1	1531236462	WZHOKRMREREHRP-CCVNUDIWSA-N	577.863	3.893	30	40	KHEB	
C=C(C)/C=C/C[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O)C[C@@H]1[C@]3(C)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)C(C)(C)[C@H]3CC[C@]12C	1534690850	NXQNUOZBBPDPLK-FEHSTJTLSA-N	736.984	3.592	30	40	KHEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCOC)c2ccccc21	16735702	FSZGQDCUUWEQMU-RUZDIDTESA-N	511.372	3.751	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\NCCc2c[nH]c3ccc(F)cc23)Nc2nc(C)cc(C)n2)cc1	18063640	XGXUBTWEFMZQIK-UHFFFAOYSA-N	523.594	3.661	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20150115	UURBLHGIMIYDFH-VWLOTQADSA-N	506.555	3.751	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1	53307711	NQRYEEMPMZPJQD-HSZRJFAPSA-N	539.430	3.706	30	40	KHEB	
O=C(O)[C@H](CCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F)NC(=O)C(F)(F)C(F)(F)C(F)(F)F	98001576	PONCGVRGQGMXEF-YFKPBYRVSA-N	538.232	3.508	30	40	KHEB	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)cc1	100005799	WXNBGTSNQXGLTG-SLMZUGIISA-N	547.578	3.585	30	40	KHEB	
Cc1nn(-c2ccc(Cl)cc2)c(Cl)c1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	102981036	REHWSMJGBMHJHZ-ZMOGYAJESA-N	539.401	3.863	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	226452059	VGHCOQFXESTTBR-LYIKPUAMSA-N	533.647	3.563	30	40	KHEB	
CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C	299888868	ILKJAFIWWBXGDU-CWGHWYDESA-N	502.579	3.524	30	40	KHEB	investigational
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC	408953632	OVGCJSNDGRJDBV-NYHZCKRISA-N	656.328	3.741	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OC)c1	408958458	VVNSLBZUOYAAHC-SIRAEACFSA-N	591.061	3.656	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409280084	IMBBZHHFRZFWLB-GFCCVEGCSA-N	533.335	3.597	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1	409283923	JZHJOGFLXBOFJO-UHFFFAOYSA-N	503.309	3.588	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(N)=O	409303530	HGQWECWQNTXXJD-UHFFFAOYSA-N	528.521	3.582	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(OC(C)C)cc1)C2=O	524729472	VJYFNWRZLQOZSD-FWODQKMASA-N	622.074	3.976	30	40	KHEB	biogenic
Cc1ccc(-c2nnc(-c3ccc(C(=O)N4CCN(S(=O)(=O)c5ccc(C#N)cc5)CC4)cc3)o2)cc1	12971369	ZUHYHEHBOUJAME-UHFFFAOYSA-N	513.579	3.730	30	40	KHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837229	PMWDRZFNRWHGOO-BCHFMIIMSA-N	506.599	3.709	30	40	KHEB	
Cc1cc(-c2ccc(/C=N/Nc3nc(=Nc4ccccc4)nc(N4CCOCC4)[nH]3)o2)ccc1[N+](=O)[O-]	408726270	KUBQNNPHXDCDDA-WGOQTCKBSA-N	500.519	3.796	30	40	KHEB	
C#CCOc1c(I)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408942073	DKCGEZJACJTPRG-RXKYXHDOSA-N	727.350	3.586	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	408957588	TYSLOPPRDINHFI-OQBWMJACSA-N	593.593	3.684	30	40	KHEB	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c2=O)=N1	409042384	KLIFPSJXAZANKN-CNSVBDKNSA-N	711.319	3.910	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409207387	VYZPEDZCHMDXDM-JCMHNJIXSA-N	586.464	3.981	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)N1CCOCC1	409404652	QLSMGUIGOOCZFE-UHFFFAOYSA-N	594.409	3.788	30	40	KHEB	
COC[C@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1	3295023	NWQICQIGUJEUHV-HNNXBMFYSA-N	527.578	3.787	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8452291	XXWLPTLHQRDHNE-GVMLUORFSA-N	534.634	3.689	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3cccc(OC)c3o2)[C@H]1c1ccc(C(=O)OC)cc1	9008408	PRDXFGDHCTWQQQ-ZHHPLPSFSA-N	506.555	3.992	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102498192	JDGDNWLVPSJPMF-JBCNATCCSA-N	512.360	3.872	30	40	KHEB	
CCN(CC)S(=O)(=O)c1cc(N2Cc3ccccc3/C2=N\C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)ccc1C	102925763	YUZUYJDNPCBRCR-ORIPQNMZSA-N	568.721	3.883	30	40	KHEB	
O=C(NCCO)[C@@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	103592194	LENQWYBQXKARDJ-XINAWCOVSA-N	539.138	3.968	30	40	KHEB	
C/C(=N/N=C(\C)c1ccc2c(c1)OCCOCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCOCCO2	109677340	GIZVZBMRSXNGMH-OEDDBACWSA-N	616.708	3.562	30	40	KHEB	
Cc1ccc(CN2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226452462	ASOUJWHSIIYCIC-GOQIDCJHSA-N	543.711	3.728	30	40	KHEB	
O=[N+]([O-])c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)cc1	408720843	FLTRJXBFAUDMEQ-KSEXSDGBSA-N	521.291	3.977	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1Br	408765062	BIEHAWKXBLKHRU-CNSVBDKNSA-N	543.464	3.634	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1	408926695	XKULIXQRJMOLEI-AFUMVMLFSA-N	596.481	3.805	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927592	QOAGLEDGYWZDNQ-CBYYHRJHSA-N	597.487	3.590	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC	408983130	KTZTVLGGEYALNN-NVNXTCNLSA-N	550.736	3.940	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409063925	AUFDSNGRBBSEAR-UHFFFAOYSA-N	537.350	3.806	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)O)c([N+](=O)[O-])c1	409304054	PKFSMIZEBVOEBM-UHFFFAOYSA-N	533.335	3.764	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8817922	HDZMTFLTCJVBDR-SANMLTNESA-N	522.598	3.569	30	40	KHEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1C	8897408	JQJGHMLFKALAKK-XMMPIXPASA-N	523.630	3.626	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226453412	XDDUTOXDQMEBNQ-DBFHIMTOSA-N	529.684	3.732	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408921339	BPNWOFKVMUPGHW-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	1531382843	OQJLAZRCLYXZJH-OCSSWDANSA-N	532.984	3.845	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=O)CN2C(=O)c3ccccc3C2=O)NCCc2c[nH]c3ccc(Cl)cc23)n1	8758743	FBGPADMKSBBBFQ-UHFFFAOYSA-N	529.988	3.651	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cccc(Oc2ccccc2)c1	408948525	KPBZHEBWNCORLO-QTBQZPQPSA-N	560.607	3.999	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038397	VEVAEJSEAWCFPT-ZUCAMLDZSA-N	670.140	3.703	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409322593	KVJJDWUODGVEGJ-UHFFFAOYSA-N	572.416	3.530	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccccc3C)c2=O)c1OC	9457091	QSFPWRZLEXSXHM-VSSWJOQFSA-N	511.603	3.675	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C	67910884	AEGZYCGXUREGSM-GCTJOWFJSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310159	NHXLFOCDTDQYOH-WGICHRRSSA-N	515.440	3.855	30	40	KHEB	
N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	103849585	PMTLYIJNMYNGET-NTUHNPAUSA-N	570.112	3.762	30	40	KHEB	
C[C@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H]2OC(C)(C)O[C@H]12	118917040	FDZGGUZEWBKPAY-GAOALPFSSA-N	574.711	3.578	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)c1	408778756	YJSFKCPBOGDBKZ-OXWVMCNISA-N	535.625	3.895	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(OC)c1	408951287	MZJYXAQTFJJYCN-VYWLEAHYSA-N	648.669	3.523	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)Nc2ccccc2)=C(C)N=3)c2ccccc21	409385632	BPNKTZIHABHPLG-DFXXOVSGSA-N	592.677	3.794	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccccc1F	409407688	VHCKQLPRLYVPBU-GKHNXXNSSA-N	542.361	3.755	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OC)c(Br)c1	408958834	WXHWXQGTVKDVDZ-JABXYRPJSA-N	656.328	3.741	30	40	KHEB	
COc1cc(C(=O)Oc2ccc(Br)cc2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OC	409408170	JBAMDMACGQFDAB-GKHNXXNSSA-N	555.381	3.835	30	40	KHEB	
COc1cc(-c2nc3ccccn3c2/N=C/c2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(OC)c2)ccc1O	1101573	DMZJJIBEKBJQTM-WCMJOSRZSA-N	581.589	3.551	30	40	KHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@@H]2c2ccc(Br)cc2)c1	11913854	QNTHHBIMLXXOAN-FXAWDEMLSA-N	520.401	3.613	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	409323650	OXOHTYIMHIGBIH-GFCCVEGCSA-N	533.335	3.762	30	40	KHEB	
N#Cc1cccc(NC(=O)N2CCC(c3nc(=O)c4nnn(Cc5c(F)cccc5Cl)c4[nH]3)CC2)c1	1355192	ORQOGWJNMMQHAQ-UHFFFAOYSA-N	506.929	3.639	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1OC	32505132	MLTNOINWOYFYDE-CFOWBDCSSA-N	514.547	3.567	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	79216688	JSQRMXTWGNYVKY-NUTNHOBCSA-N	689.806	3.552	30	40	KHEB	biogenic
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9209975	QVRDZMNQKDTJRV-DEOSSOPVSA-N	509.559	3.683	30	40	KHEB	
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20288899	PUYQFVNONZLYOT-AREMUKBSSA-N	522.598	3.547	30	40	KHEB	
O=C1C=C(Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C(=O)C=C1Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1	100675118	KICGQQCQKASMPS-UHFFFAOYSA-N	602.654	3.522	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cc(Cl)c(O)c(Cl)c1	104144971	UTHBUHFPKRNDFO-QRVIBDJDSA-N	539.459	3.517	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	250594297	PADKAVBMNMTCPW-JNJCHWLFSA-N	533.647	3.563	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCC)c(OCC)c1	408947651	JLFXBYOTKGDUTC-AWQTYOERSA-N	635.512	3.767	30	40	KHEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	8768018	ZJRJNWQPEBSRPU-FIVJBCKJSA-N	500.520	3.638	30	40	KHEB	
COc1cc(OC)c([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC	18198292	BLQBJRQQLKITLY-PWECECGKSA-N	522.558	3.745	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1	53319328	GMJBJVITMABMKA-JOCHJYFZSA-N	539.430	3.624	30	40	KHEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1	100470988	SEDWVQUODYOYPU-XAYXJRQQSA-N	502.581	3.677	30	40	KHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972845	DRXUHCWIEKLILC-LRWZUSMTSA-N	510.435	3.795	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc(Br)c1	102532934	IAIDIVZXWFTCLH-OBVHCKHUSA-N	532.435	3.944	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cccc(Oc2ccccc2)c1	408948521	KPBZHEBWNCORLO-DYFOLZOOSA-N	560.607	3.999	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959095	YGQTUBPFZLNYAX-TZPCRGSESA-N	728.391	3.674	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	409155038	PJJVDIXUWSBJOF-LUVROZRPSA-N	665.506	3.948	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c(OC)c1	409303108	GCWVNJPKTAEWPV-UHFFFAOYSA-N	508.756	3.817	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1ccc(I)cc1	409348275	OMJKGGSRAJBLBI-UHFFFAOYSA-N	533.395	3.730	30	40	KHEB	
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	8835933	ZJRJNWQPEBSRPU-AYEJMORYSA-N	500.520	3.638	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	8988081	QCNLJFAHDCYICM-CZNAVJSXSA-N	508.615	3.936	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	20280670	IUJKQZMMFNLBQV-HSZRJFAPSA-N	500.617	3.846	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)c(OC)c1	33834435	PVEXLLVMEXDXRJ-XDCJIHQESA-N	533.643	3.622	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1	408851904	HDNUROYVWUXHQG-GJFKPFFXSA-N	674.513	3.902	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Br)c1	408939347	BETREFQMKAHXTR-RCBWWDFLSA-N	636.887	3.525	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	408945195	WDRSRVXKDLCYHO-OQLLNIDSSA-N	502.277	3.597	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)ccc1OC(C)C	408954088	PEQIAMJDHUQYFL-ROPFDBBHSA-N	605.486	3.757	30	40	KHEB	
N#Cc1ccccc1COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409405464	NXLWYSVCZDUWMQ-WWLNLUSPSA-N	523.330	3.883	30	40	KHEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)C	524730441	JDZRXSIHEODHGT-GPUOSQHSSA-N	652.100	3.985	30	40	KHEB	biogenic
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	70673011	VYRFMNAIRGMYOQ-LEFGCLDOSA-N	569.655	3.894	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	100898898	ALLWPCYJUTZQBK-WJQFYHMCSA-N	587.710	3.778	30	40	KHEB	in-vitro
COc1ccc(C(=O)/N=C2\S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	100901377	ZJRJNWQPEBSRPU-AUXCEZOOSA-N	500.520	3.638	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	102707008	RLZNMNJPGBTIBB-YDJIHCHBSA-N	524.551	3.890	30	40	KHEB	
N#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	164400069	BASCDZIVZGVDEE-YRNVUSSQSA-N	633.180	3.769	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@H](C)C(=O)O	409357435	IYNOSNDHHWXQCC-SNVBAGLBSA-N	555.179	3.760	30	40	KHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)Nc2cccc([N+](=O)[O-])c2)cc1	3306235	MSIURKLQBUQING-UHFFFAOYSA-N	529.534	3.717	30	40	KHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	8834277	GAUOUCCIUHNPBQ-RWUVGJFLSA-N	501.611	3.979	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)cc1	8858341	ZHDAFVAQLODRAI-RUZDIDTESA-N	524.614	3.793	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	9041509	XPCHHXWAWSLSLG-CZNAVJSXSA-N	506.599	3.793	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	16754942	DNQOUMULSFJVQO-YMVIQGDUSA-N	500.023	3.614	30	40	KHEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32634403	HLHAJRSFFPMSQC-HOVHKQMYSA-N	517.629	3.605	30	40	KHEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316289	PDLGLNDVOZOHRG-ZAKLOSRSSA-N	501.413	3.682	30	40	KHEB	
COc1ccc(-c2csc(N3N=C(c4ccc([N+](=O)[O-])cc4)/C(=N/Nc4ccc(S(N)(=O)=O)cc4)C3=O)n2)cc1	101483115	POUOTVGYTZCUJR-FAJYDZGRSA-N	577.604	3.593	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cccc(OC)c2OC)nc1C	102701757	IBBOQBJBKSIHLZ-LFVOPCPISA-N	524.551	3.890	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc(C#N)cc2)c1	408942443	DOJSSEMQFFBSOE-KDZYBDTBSA-N	599.644	3.658	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409282712	HQTADDQLBAFRGU-JTQLQIEISA-N	568.178	3.961	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O	409295093	DBHMGORHGVLLJY-UHFFFAOYSA-N	552.223	3.800	30	40	KHEB	
O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccccc1F	409409158	TVWVYTHFSNEQJO-MFRYECHYSA-N	557.332	3.655	30	40	KHEB	
O=C(Oc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cccc1[N+](=O)[O-])c1ccc(Br)cc1	409410427	XBNPTWBBLRWDCJ-KODHJQJWSA-N	510.300	3.718	30	40	KHEB	
C=CCN1C(=O)N/C(=C\c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C1=O	14009415	RQSNFPDDKAGFBJ-ZDLGFXPLSA-N	515.307	3.829	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl	102929439	VSMHQAWBVQVGQE-MOBKVPTQSA-N	500.979	3.899	30	40	KHEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	257414850	FGZLCLGKDVEDKX-TVUILAAHSA-N	502.604	3.596	30	40	KHEB	biogenic,in-vitro
CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC#N	409029816	BOYPUUFGUQOTBC-RNHBDSLOSA-N	582.476	3.862	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	409033383	LCZJRGDPJWZUFX-RNECYNAXSA-N	716.563	3.984	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	1531303304	LOTUGFZASLEZLK-DXRBVMPTSA-N	587.471	3.810	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956155	YXWXMQIGLIXEIL-CDCQYTEESA-N	570.620	3.629	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1OC	8440634	ALCDPOMKQPWPAT-OAQYLSRUSA-N	549.418	3.711	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9008290	JYJULROTOMEKSB-AYWGPLOBSA-N	500.617	3.690	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1	101217374	DCKDPMCNPVYFSH-UHFFFAOYSA-N	541.655	3.509	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C	408937932	AFVKADBQIYEPDD-BMYPTQDRSA-N	620.663	3.831	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409084279	XMHCNGJDVVRGHP-DJTCXORXSA-N	642.528	3.879	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1	409308090	WDXIRNADFNKWOT-UHFFFAOYSA-N	577.863	3.893	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	33678478	WDNBHSVPAFOFDJ-JPJOULJCSA-N	522.392	3.642	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCc1ccccc1C	101394792	XOCNJRAYMJBYJH-ZKZDLDBDSA-N	524.624	3.932	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OCC)c(OCC)c1	408946864	IVDCFJLYMDCMLT-AWQTYOERSA-N	682.512	3.609	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(OC)c1	408949103	LKNUYAWLZDRVDQ-MCOUPYJHSA-N	622.650	3.934	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@@H](C)C(=O)OC	409340896	BNURBWIRRNXVAR-NSHDSACASA-N	524.755	3.739	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1I	409398761	CMQVVEVWADKATN-ZROIWOOFSA-N	572.140	3.922	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)c(C)c3)n(-c3ccccc3)c2=O)cc1OC	8951685	WTDZABWPNZHEPC-JSTWGCDDSA-N	511.603	3.675	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15228490	GCCUINXGAATWRJ-BCHFMIIMSA-N	506.599	3.709	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	101294097	AURUTDIBVYSXNH-CJJGVWJISA-N	506.599	3.794	30	40	KHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	101928194	FYEHSJDWNDNTNH-NXLSWJSLSA-N	509.559	3.526	30	40	KHEB	
COCCCn1cc(C(=O)c2cc(OC)ccc2OCC(=O)Nc2ccc(OC)c(Cl)c2)cc(C#N)c1=O	103051974	YXDVAIFNLOGFBB-UHFFFAOYSA-N	539.972	3.676	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Cl)cc1Cl	408959268	YZCGVTSJNKGYCF-UWHXHJIVSA-N	537.400	3.514	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cccc(OC(F)F)c1)C2=O	604405913	WXIQFVZOMRKFQE-WIFQYRSZSA-N	630.000	3.791	30	40	KHEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9271322	ZRNFCTIUSMTWLF-HOGKFDNTSA-N	515.404	3.602	30	40	KHEB	
C=CCNC(=O)[C@@H](Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(C)C	96221416	LTUZQAMUEVLRNQ-LVXARBLLSA-N	523.630	3.602	30	40	KHEB	biogenic
C=CCSc1nnc(NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225040173	IWZCUGYDFXDXTM-UHFFFAOYSA-N	506.631	3.667	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408786034	FISRTJOLUJHEIE-OXWVMCNISA-N	535.625	3.895	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408816358	LFOWLNFSJJSXKF-CBYYHRJHSA-N	627.513	3.599	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408939601	BKZQATSAQUSNHD-AZNDEJHDSA-N	647.523	3.933	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1c(OCC)ccc2ccccc12	408942997	DYYOJTVIUXUHCJ-DTGKKMCQSA-N	562.623	3.759	30	40	KHEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)ccc1O	6195188	ALGXVULAXFRGAS-ZMOGYAJESA-N	514.384	3.683	30	40	KHEB	
NS(=O)(=O)c1ccc(CN2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1	20103085	TXGJMCANVUSENY-OKPNVDCHSA-N	512.588	3.634	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1	102646868	BRDNHAQYKJKELN-GOBYDPEUSA-N	501.539	3.505	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102866640	KBOVAYYHYNTLQC-UVDRRRQGSA-N	549.580	3.851	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1	118920390	LNGKSZJQAFXXSV-WGHGJNAQSA-N	553.696	3.988	30	40	KHEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408763349	PEYJCXDWRJUEMN-YDZHTSKRSA-N	584.426	3.754	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C	408957205	SJTXJDCXEAIQCV-DBNGTPQOSA-N	591.665	3.623	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br	409039255	CBSSXZULQVSXTM-OQLLNIDSSA-N	534.160	3.899	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OS(=O)(=O)c1ccccc1	409073559	ZXAGLAWYISULSO-UHFFFAOYSA-N	537.590	3.961	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409209898	IBORNRCZPOZHGH-YVLHZVERSA-N	551.312	3.535	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409276942	YIMSFFGUTZGKEI-ZDUSSCGKSA-N	518.364	3.697	30	40	KHEB	
N#Cc1cn(-c2cc(C(F)(F)F)ccc2N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=O)[nH]c1=O	3104274	WXZBWMNVBIGALV-UHFFFAOYSA-N	544.843	3.810	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(C(C)(C)C)cc1	9089215	IPCZYEYHLGEJEN-HSZRJFAPSA-N	514.644	3.849	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	9348936	KENRAGVHNDITRG-LJJBLSSYSA-N	510.999	3.635	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@@H](OC(C)=O)C[C@@]21C	70692294	LSAUHPWMVLZJFA-SJOJMEJSSA-N	565.457	3.788	30	40	KHEB	biogenic
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@H](CC(=O)O)c1ccccc1	79216718	BLTRAGANRRZXTM-SLJHGLMUSA-N	722.876	3.628	30	40	KHEB	biogenic
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	103789191	FYYYMTJXOQOVHV-LVSKKATPSA-N	577.968	3.905	30	40	KHEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	408729414	FEMYEIIJEFLKPE-GVMLUORFSA-N	527.602	3.848	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3cccc([N+](=O)[O-])c3)c(Br)c2)cc1	408753730	HOCQAEYDRZERSV-LPYMAVHISA-N	554.400	3.746	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)cc1OC	408815717	UEZIRCWULSAYOA-MHWRWJLKSA-N	530.318	3.595	30	40	KHEB	
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)cc1	408925648	SDWIKGUHGJLTGI-DLBLZJNESA-N	519.648	3.811	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408927362	WBLASNAYSCWBMX-QKSFETHESA-N	518.660	3.921	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)c(Cl)c1Br	409281790	LWCAEWFUDUOCLN-UHFFFAOYSA-N	572.641	3.892	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9413056	DWRMXJBOBMPKSC-IOUQRVAPSA-N	506.599	3.957	30	40	KHEB	
COc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3ccc(OC)cc23)Nc2nc(C)cc(C)n2)cc1	22825698	RSULJNJLDOJZGL-UHFFFAOYSA-N	502.575	3.798	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	97947678	CIVMPZHCYVYWTJ-XOYGFPHKSA-N	553.434	3.652	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408843306	SPNQYAJDMZUBDD-MTGKDYNDSA-N	547.942	3.896	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C	408955028	PZUDRUNGBBEVRY-RCGXBEDCSA-N	606.636	3.523	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccc(F)cc1	409366647	TXLLXWOFLSYDBE-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1cccc(F)c1	409404794	LZPZIOWDXBJPBO-YKTUVVHCSA-N	559.335	3.589	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@H](CCSC)c3nc(C)no3)C[C@H]1C)C2=O	604404519	CWQBTNASQSYFIJ-PXJNQOFFSA-N	507.996	3.939	30	40	KHEB	biogenic
Cc1ccc(S(=O)(=O)/N=C2\SN(S(=O)(=O)c3ccc(C)cc3)[S@](=O)N2Cc2ccccc2)cc1	4265269	XOCMPWZBRWCIOR-WDQPTDCXSA-N	535.694	3.782	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9234543	SSFXLMOJJOYFCM-HSZRJFAPSA-N	522.602	3.507	30	40	KHEB	
O=S(=O)(c1ccc(NC(=S)N/N=C2/C[C@H](c3ccccc3)Oc3ccccc32)cc1)N1CCOCC1	33615653	DEDSNFHSSMTZBM-RAMZYJDASA-N	522.652	3.922	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)cc(OC)c1OCc1ccc(F)cc1	101394774	LCDISFHVNFLIQQ-BTGMWCQSSA-N	528.587	3.763	30	40	KHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1	222796891	ZHWZRJYRWQBKCC-HXUWFJFHSA-N	518.079	3.777	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N\N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408939609	BKZQATSAQUSNHD-ZWVDOSCRSA-N	647.523	3.933	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cccc1OC	408945714	XXFOHRJHJGGNQX-FCYPAOMHSA-N	546.645	3.606	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)cc(I)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040255	SRURMBVGCKWWAC-WCDDXEHASA-N	843.434	3.860	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1OC	8817564	KVBSKADZQCTHDN-XMMPIXPASA-N	504.587	3.728	30	40	KHEB	
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC[C@H]4C)cc3)c2C#N)C1	9391490	UQDPWXVUWZRZRM-MRXNPFEDSA-N	516.645	3.950	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1OC	101313262	DIIZREWDGNRBOY-OJXBDIKWSA-N	553.500	3.927	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533307	FWMWFDLLCADIPD-ATBJKKLJSA-N	587.783	3.513	30	40	KHEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409315227	ICHFTBGDNVTLCL-KRWDZBQOSA-N	527.419	3.792	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531385294	VFUIZQUNLPAYMW-ZXSUQFSISA-N	502.483	3.803	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029658	OHNBILWEQFOMKM-ZGNHYIMMSA-N	585.587	3.688	30	40	KHEB	
COc1ccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	70687711	WOQBIFKPOPOTNT-BJAUSMEGSA-N	542.717	3.755	30	40	KHEB	biogenic
CCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)c1	97953983	WDVOFVVUHHPTOJ-HHHXNRCGSA-N	536.625	3.937	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	254131824	HWEBHJHXHLVOBR-JWVIPKMYSA-N	723.772	3.811	30	40	KHEB	
CC[C@H]1OC(=O)C[C@@]2(O)N[C@H]3[C@H](O)[C@@H](O[C@@H](C)[C@@H]3O)O[C@@H]([C@@H](CCN3CCCCC3)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1)[C@H]2C	299754522	DUKCQPMBHTYZQA-BCKIZFOMSA-N	703.962	3.552	30	40	KHEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1[N+](=O)[O-]	408879401	GAFSKECJVGIAME-CIAFOILYSA-N	501.433	3.933	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	409322513	LOTUGFZASLEZLK-KRWDZBQOSA-N	587.471	3.810	30	40	KHEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)ccc1OCC#N	409339810	YVEFTBYDLWTBPY-WQRHYEAKSA-N	549.346	3.877	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(OC)c(O)c1	2074460	MSVYIXOKLLQIAQ-UZTOHYMASA-N	523.582	3.969	30	40	KHEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9557556	UFWOLUGMQPOSNH-QHBODZGPSA-N	502.567	3.678	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1OC	32507387	NIGFEWKBIMVQOX-XIRWQIPHSA-N	515.440	3.855	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317655	LYLUIVFIMQJUPJ-UBIWRKRXSA-N	545.683	3.782	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	107848823	PIKZEGAYAYDUHH-ABBNRAPFSA-N	576.671	3.615	30	40	KHEB	
CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	108236435	YWJSGVBFDICVFM-UHFFFAOYSA-N	512.636	3.952	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]14OC(C)=O	226325529	OIXLIHYKMPAROR-LLWVGQTOSA-N	532.630	3.663	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	245229316	TZIZYSLSQZSYOV-VSCFODCLSA-N	529.684	3.732	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)cc1OCC	408695456	VJSPAHNQLXLKPM-XNTDXEJSSA-N	510.328	3.659	30	40	KHEB	
N#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	408858606	QUJYJBKWWMJLKO-NTUHNPAUSA-N	617.112	3.604	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531303848	WDHVXBYNUILYSO-UVHMKAGCSA-N	592.834	3.793	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	8451535	LEYDGIZTYRPUAD-AHQATDLNSA-N	550.636	3.956	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15228492	GCCUINXGAATWRJ-NIYFSFCBSA-N	506.599	3.709	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	97966975	PGUCLTISQOLRAQ-XMMPIXPASA-N	566.611	3.699	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@@]3(C)C(=O)C[C@@]12C	253389189	AEGZYCGXUREGSM-KGUCJZONSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC#N)c(OC)c1	408787944	HSYSODRVQRTVMW-LJQANCHMSA-N	542.329	3.944	30	40	KHEB	
N#Cc1c(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2c1CCN(Cc1ccccc1)C2	22861212	PRTSISGLNRIIDV-UHFFFAOYSA-N	529.666	3.663	30	40	KHEB	
CCOC(=O)CN1C(C(=O)c2ccccc2)=C(OC(=O)c2ccc(F)cc2)c2ccccc2S1(=O)=O	36612722	BYXOSOCUJJJFJC-UHFFFAOYSA-N	509.511	3.802	30	40	KHEB	
O[C@@H]1[C@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@@H](O)[C@@H](O)[C@H]1O	95100323	TYDXCIWPCNLGFD-QKAWAISNSA-N	640.283	3.593	30	40	KHEB	
FC(F)(F)Oc1ccc(B2OB(c3ccc(OC(F)(F)F)cc3)OB(c3ccc(OC(F)(F)F)cc3)O2)cc1	169806917	YPHSFTKHPUHORO-UHFFFAOYSA-N	563.739	3.932	30	40	KHEB	
CCCCCCCC/C=C/C=C/C=C/[C@@H](SC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(C)=O)[C@@H](O)CCCC(=O)O	299888396	HUGUTZOOQRSLDK-IQMZJQFJSA-N	625.829	3.505	30	40	KHEB	
COc1ccc(Br)cc1[C@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n21	408940426	CBIHVCSSQILAKM-MFUBYVTQSA-N	582.476	3.860	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408946100	IDJSVUXTLJJXIL-MDPQHBEISA-N	650.601	3.816	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	408947951	JXTLFEMYBCAJCY-FACGKSROSA-N	593.593	3.684	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409247844	OICTZANNLOBUCP-XDHOZWIPSA-N	512.360	3.564	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)N2CCOCC2)ccc2ccccc12	409306837	RXPKTRMJSUEGCW-UHFFFAOYSA-N	549.425	3.994	30	40	KHEB	
COc1cc([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1547203750	VKHBNENNTADGEG-RHXSQFMZSA-N	762.212	3.904	30	40	KHEB	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	2806090	OMFYJLGJUIYCMO-VQUVXCFPSA-N	501.601	3.521	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160792	KXFYBUCZMJRMMH-XBBWARJSSA-N	518.566	3.516	30	40	KHEB	
N#C/C(C(=O)Nc1ccccc1)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	13810904	KSSLJESOEYXVOF-WQVDJDJCSA-N	502.393	3.803	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150384944	ITXYVYHAEBCKRG-RQKPWJHBSA-N	682.791	3.742	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC	408796419	AGJFKRSBFAVVLN-OVCLIPMQSA-N	536.709	3.632	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408824782	HRPOYMLXOPRXBW-VLOXRPPESA-N	597.447	3.680	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC	408953625	OVGCJSNDGRJDBV-KNCRFGIJSA-N	656.328	3.741	30	40	KHEB	
C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccccc1F	409354313	BWAJCBUYFFPCTR-UHFFFAOYSA-N	502.502	3.878	30	40	KHEB	
COc1ccc(OCC(=O)/N=C(\NCCc2c[nH]c3cc(OC)ccc23)Nc2nc(C)cc(C)n2)cc1	8758471	YFVIJUMXLFKQLZ-UHFFFAOYSA-N	502.575	3.798	30	40	KHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9374979	SHLIXZRJMUJMDN-ONLXDWTESA-N	506.599	3.553	30	40	KHEB	
CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102893036	OREWEKAAGKHTBG-DFXXOVSGSA-N	566.651	3.789	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC	408981349	AMQFHDDMUJOPSZ-BOPFTXTBSA-N	530.318	3.541	30	40	KHEB	
CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)cc1I	409042193	BUWLDVIFXJLJNK-HUPBKQAJSA-N	576.172	3.824	30	40	KHEB	
C[C@H](c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1C)N1C(=O)COc2ccccc21	15019108	ISYSWJPOQSTLFQ-CQSZACIVSA-N	508.629	3.844	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692037	KGVHXRBFRXAPHI-KVYWJFKSSA-N	555.716	3.560	30	40	KHEB	biogenic
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307742	JIAYIOSGAXCEJW-JFOZHCFESA-N	515.838	3.783	30	40	KHEB	
Cc1cc(OC(C)C)ccc1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc([N+](=O)[O-])c1	102368254	JWAATJJQLXGSRI-NPJIAGGLSA-N	523.586	3.834	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102540489	NNIJVOBZKTYXEV-YFVVEFNMSA-N	550.652	3.951	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	245229339	UTWDKLILACADJJ-YLTFHZPLSA-N	529.684	3.732	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C	263596230	FKKVFHDDYXJFFL-XUAWDALZSA-N	808.926	3.993	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OC	408769512	NDTKIFAYOGNXEA-ZFWDJNJRSA-N	627.513	3.599	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OCC#N)c4)c(=O)n32)c1	408789436	JETAIIRAIJLDBS-DBXPASCUSA-N	536.613	3.785	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I	408843296	DDKFKEWVPTVYQJ-GZTJUZNOSA-N	500.292	3.586	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S	408903000	UCEQGFBWUOVNLM-WOJGMQOQSA-N	558.454	3.986	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccccc1F	408945553	HSXGPNAGIKMXQZ-OCXLSZSESA-N	592.624	3.925	30	40	KHEB	
O=C(O)c1ccc(COc2c(I)cc(/C=N/n3cnnc3)cc2I)cc1	408996592	QFHBYZIKFIVCCV-QPJQQBGISA-N	574.116	3.647	30	40	KHEB	
COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	1081803784	ADEDLQMAAZNEPD-QVHMZZSFSA-N	530.533	3.823	30	40	KHEB	
C=CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1OC	8443338	UYNXXXRGUKEKBB-SEXPAEGTSA-N	613.486	3.863	30	40	KHEB	
COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)c(C)c3)c2=O)c1	9459658	QQEMGRGNRYURSB-NJWMNYFXSA-N	525.630	3.983	30	40	KHEB	
C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	70697736	RYCRVRSGYQZCDH-STRVMMOMSA-N	565.707	3.990	30	40	KHEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	98047960	ATPLWUVNWHYSBX-SANMLTNESA-N	555.697	3.790	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@H]1c1cccnc1	103009682	PNRZUYMQKYVLTE-QPTUXGOLSA-N	527.552	3.968	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409287470	VRAYFBQOIIEYSD-UHFFFAOYSA-N	534.613	3.581	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(I)c1	409365507	XNRWEGPVKQJHMU-UHFFFAOYSA-N	529.250	3.684	30	40	KHEB	
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1Cl	524732106	XKWJUEARLHBLSA-XCRXPNQSSA-N	628.465	3.851	30	40	KHEB	biogenic
COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)cc1OC	8773110	ISHGIAAYFOOEAK-FOKFIGJLSA-N	503.580	3.690	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC=C)cc2)cc1	9234285	MEYPWOGUFUWDMR-UUALVTFQSA-N	518.610	3.960	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21	100874560	MZKABWIHZPZGLB-RQZHXJHFSA-N	555.703	3.854	30	40	KHEB	
COC(=O)c1cc(OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)c(OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1C(=O)OC	150346670	CNIJFPHRYSTJSU-UHFFFAOYSA-N	886.988	3.545	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408565201	IVAZVSKMEIYLHG-VSUDMRMVSA-N	502.365	3.935	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(Cl)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409040921	ZBNJJGMAQDWZQG-RLFCKUQXSA-N	660.532	3.958	30	40	KHEB	
C=CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc([N+](=O)[O-])cc1OC	409096775	LZYXGCAYMFOIHF-GTWFGUSFSA-N	592.674	3.594	30	40	KHEB	
C=CCCN(c1ccc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)cc1)S(=O)(=O)c1ccc(C)cc1	4974284	SBTJSHGKDPXTAL-DEOSSOPVSA-N	530.643	3.771	30	40	KHEB	
C/C(=N/S(=O)(=O)c1ccc(C)cc1)N1CCN(S(=O)(=O)c2ccccc2)[C@H]1c1ccc(N(C)C)cc1	10078494	OSADPTRBWCANDT-AOKLHHCESA-N	526.684	3.873	30	40	KHEB	
O=[N+]([O-])c1cc(Br)c(O)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1	38175469	NLKYQLSGFZXSPO-LPYMAVHISA-N	505.377	3.675	30	40	KHEB	
CC(=O)O[C@]1(C(=O)COC(=O)CCC(=O)N2CCC[C@H]2C(=O)O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70696980	GRBXJLPCVRSXPY-JFLIFDISSA-N	585.694	3.788	30	40	KHEB	biogenic
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311595	YVQRLSIXEVBZET-LHUFXSHWSA-N	533.828	3.922	30	40	KHEB	
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@@]21C	306122623	WYQPLTPSGFELIB-FZUMFGTFSA-N	508.558	3.520	30	40	KHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OCC)c1OCC(=O)O	409304762	MEDSMGZDFNCFDY-UHFFFAOYSA-N	500.349	3.940	30	40	KHEB	
CCOc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)c(Br)c(Br)c1OCC#N	409403335	ZSQHPFGSPYBKIB-JYRVWZFOSA-N	583.189	3.985	30	40	KHEB	
CC(C)OC(=O)COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409406453	QRMVEBVMZLMHFK-DSIZOQBWSA-N	540.208	3.683	30	40	KHEB	
COc1cc([C@@H](CC(=O)N2CCCN(CC(=O)N(C)C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547208635	YTDRUJJSGXYICX-SINDZKBQSA-N	700.185	3.603	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102645370	VGKXOPAUXWMWHN-OTQMSCLFSA-N	503.555	3.736	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102878348	VMRSGNWCMRUIAF-YREDKMEYSA-N	550.652	3.951	30	40	KHEB	
CCOc1ccc(-n2c(=O)/c(=C\c3ccc(OC)c(OC)c3OC)s/c2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1	102963396	RODLBOWCRYFYPA-HKTVHZQOSA-N	571.655	3.774	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(OC(C)=O)c(OC)c4)c(=O)n32)cc1	408851906	HDNUROYVWUXHQG-LWUPDDLQSA-N	674.513	3.902	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(I)c1OC	408955968	RBRGXDUGYXKOBW-YOHHBYEBSA-N	703.328	3.583	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2F)cc1	408959463	ZUIBHKHRJXTSDW-KJKYMQMDSA-N	592.624	3.925	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Cl)c1OCC#N	409034669	QOWWRFGEKWPCAZ-FQWPPLDYSA-N	538.025	3.753	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409049270	YQNLMPAYEAXLEB-QFVBLGFASA-N	616.477	3.976	30	40	KHEB	
CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)s1	409337692	YCLUYUUKCCBLHF-OBKPUWMWSA-N	545.380	3.595	30	40	KHEB	
COC[C@@H](C)n1c(COc2ccccc2F)nnc1SCC(=O)C(C(=O)OC)=C1Nc2ccccc2N1	3295025	NWQICQIGUJEUHV-OAHLLOKOSA-N	527.578	3.787	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc2c(c1)OCCO2	38140396	KLWQZLKTEVEMAE-QHCPKHFHSA-N	543.414	3.521	30	40	KHEB	
NC(=O)/C(=N\Nc1ccc(Br)cc1)C1=NC(=O)/C(=N/Nc2ccc(Br)cc2)S1	101075694	QOHBIRVBUCXCAH-JCXKVVHJSA-N	524.198	3.562	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317760	UBELZRHGHWXSMY-XWGOGYMWSA-N	562.838	3.625	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C)C4=O	254706980	JCBLMOFMLCIDKU-ZKOOAOGGSA-N	737.799	3.850	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC)c(I)c1	408948465	KHWVVFSQOGEXQV-PWJUKLMESA-N	717.355	3.973	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(OC)cc2)c1C	408957203	SJTXJDCXEAIQCV-AXFPXMMMSA-N	591.665	3.623	30	40	KHEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)cc1	409335316	VEBNQQKSUUCJKR-MYKKPKGFSA-N	505.882	3.872	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)OCC)c(OC)c2)SC1=S	409342982	CCSNCFKPKIKUFO-ZROIWOOFSA-N	519.382	3.629	30	40	KHEB	
COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(CCOCCOCCOCCNC(=O)OC(C)(C)C)CC1	685939948	OEGAPZZXMCGEOI-UHFFFAOYSA-N	719.844	3.639	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531318607	OQFBRGOGIYQAAD-UVHMKAGCSA-N	637.285	3.902	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c1C	8837034	SDETUBJZRLCOHJ-HSZRJFAPSA-N	530.021	3.762	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(Br)cc1	19996539	QWOGZMXQJOUMCU-NRFANRHFSA-N	503.368	3.889	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Br)c2)c(C)c1	102864814	ASVFNERXXMBKLU-ZHHPLPSFSA-N	529.431	3.910	30	40	KHEB	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	106382684	PIEYYMFAQMSYFF-UVIRKTLASA-N	515.644	3.580	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c(Br)c1	409308375	XBTYJJKQWOQQCY-UHFFFAOYSA-N	573.039	3.739	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	409320169	CEEDJYMOFBMNSW-INIZCTEOSA-N	572.416	3.701	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc([N+](=O)[O-])c1O	67284054	UBFGCJJWQOWZEC-JBZDTAIVSA-N	548.614	3.608	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC	102493238	KPAWOVILLGHXGN-IUKMQXEJSA-N	508.615	3.755	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)cc1	102922987	DJCKUPJHLOSEJU-RQFMOZSRSA-N	553.666	3.927	30	40	KHEB	
C[C@@]12O[C@@]1(C)[C@@H]1[C@H]3O[C@H]3[C@@H]2N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl	103854124	NFJUKDCNYCIUKY-SSMVMRJISA-N	518.992	3.598	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S	408902946	SOACMJIOMKWLHA-LICLKQGHSA-N	609.417	3.659	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	408958830	WWKHREABLNWVKB-DTJLTPKNSA-N	649.657	3.703	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	409384366	BPWUGBVVVMVKJA-LICLKQGHSA-N	553.330	3.928	30	40	KHEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)Nc3sc(C(=O)N(CC)CC)c(C)c3C(=O)OCC)nnc12	8685284	MDKIFSFFLRJNAS-UHFFFAOYSA-N	582.708	3.990	30	40	KHEB	
O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCOCC3)c2)c1	100475815	YWSWNNHJVLTJJK-NHFJDJAPSA-N	527.647	3.957	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)sc2cc(S(C)(=O)=O)ccc21	100874500	BZIMIMSZUUZOLY-IZHYLOQSSA-N	533.697	3.598	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)c(OC)c4)c(=O)n32)c1	408766277	BITPKMPUEQHMGP-ASZNLBCTSA-N	566.639	3.793	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C(=O)NC1=S	408903386	SKUPMFGECMFIDT-CXUHLZMHSA-N	579.372	3.600	30	40	KHEB	
C=CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408949660	LRZUKQRQBISICU-ADODYWCFSA-N	776.366	3.981	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	408957942	UUTJXVLYCBATSB-VYJIONHGSA-N	619.631	3.694	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409097219	MTTQYHMEYWSODW-QPJBPQEWSA-N	624.557	3.895	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)OC)c([N+](=O)[O-])c1	1531285370	UCZIFBGWVLMORG-LFWZTCNZSA-N	517.336	3.842	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)O	1531297563	HRWDLJWVBCSAIH-FOKLQQMPSA-N	503.309	3.755	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)c1C	102498577	IKPYMVVOLCBJCU-ASBZNUFUSA-N	518.408	3.554	30	40	KHEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1	223369118	BLJGUQZIUMWWPS-LJAQVGFWSA-N	598.121	3.812	30	40	KHEB	
C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@H](OC(C)=O)O[C@H]3OC(C)=O	247853096	BEFBCLTWLOLKAQ-BBCMYDNOSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(I)cc2)C(=O)NC1=S	408902979	TUBCVBFWOLUIRH-SFQUDFHCSA-N	504.349	3.683	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC#N	408946814	IQFHDJXJERMERP-CVZXNWBBSA-N	681.338	3.634	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@@H](C)CC)c(OCC)c1	408952971	OJZGHISCBHVCOF-QICMTTGRSA-N	584.670	3.783	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408991836	YYNDOLHOZDONSC-OQTDNQPYSA-N	520.610	3.948	30	40	KHEB	
COc1cc(/C=C2\SC(=N)[C@H](c3nccs3)C2=O)cc(I)c1OCC(=O)O	409337630	WISDYXQOSQGELL-JMIIPRBYSA-N	516.338	3.638	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(=O)O)c([N+](=O)[O-])c1	1531169534	ZIFLQHZRKCSRCH-RMORIDSASA-N	503.309	3.710	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(Cl)c2Cl)cc1OC	32506601	HDOXNSPCMMVTSK-RPWPIJLRSA-N	515.440	3.855	30	40	KHEB	
N#C[C@H](C(=O)NC1CCCCC1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	55412854	IICJJSOVCFGRNA-QFIPXVFZSA-N	512.614	3.737	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	102879764	SRGUIGAKRYIDIU-OBVHCKHUSA-N	532.435	3.944	30	40	KHEB	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404269	ASUBCWATZGNHJS-VMTJQQBPSA-N	533.533	3.883	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20265598	GDXXMSBRRPDABE-SANMLTNESA-N	522.598	3.951	30	40	KHEB	
Clc1ccc(OCc2ccccc2)c(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c1	30952358	HOYDJCPMXOOTJZ-MTDXEUNCSA-N	509.010	3.828	30	40	KHEB	
CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@H]41	253532630	GCMGJWLOGKSUGX-NDMMXYJMSA-N	660.845	3.710	30	40	KHEB	biogenic,in-vitro
CSc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)cc1	408920021	GIVHMMWIYHFUGN-DLBLZJNESA-N	519.648	3.811	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(Cl)c1	408946849	ISNZOFUVLCYUAH-XMJORCLOSA-N	581.453	3.913	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(Br)c1	408956400	RIYMVDUDAGIHQK-NEUFFVIJSA-N	611.877	3.632	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409304350	LAERANNWAIDMTM-SECBINFHSA-N	554.151	3.872	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(=O)Nc1ccccc1	409353705	PYTRVHRQYMPWFZ-UHFFFAOYSA-N	523.343	3.773	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@H](Cc1ccccc1)C(=O)O	70698128	WRSJEUPOJZKNQH-HOAUSIGRSA-N	593.717	3.954	30	40	KHEB	biogenic
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1	97954221	KALZHKPBGHJZRD-RUZDIDTESA-N	536.629	3.979	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	101072378	QDFFDZQDAVNJQG-SBXHHDGASA-N	551.441	3.697	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	105681103	LEWHMTFLYDWXAH-FUFNRSNVSA-N	576.671	3.615	30	40	KHEB	
Cc1ccc(S(=O)(=O)Oc2ccc(Br)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1	408887512	RGVURBULFDSXLJ-HYARGMPZSA-N	509.403	3.838	30	40	KHEB	
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1	409354327	CGCFQQJMXKOIAC-BOPFTXTBSA-N	519.320	3.869	30	40	KHEB	
C=CCO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H](O)[C@H]1OC(=O)c1ccccc1	1857790396	JFZMRICZAZNYQD-LKVPNWEUSA-N	532.545	3.583	30	40	KHEB	
C=CCN1C(=O)[C@@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	16735693	KJMJDKKVYQOSRR-SANMLTNESA-N	524.415	3.666	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1	59418315	MSDUEJXNESPOLL-RDRPBHBLSA-N	521.597	3.871	30	40	KHEB	
COc1ccc(/C=C/C(=O)c2ccc(N3C(=O)C[C@H](SC(=S)N4CCOCC4)C3=O)cc2)c(OC)c1OC	113563981	FRIJRWSUVKGKNX-FLVSMNSFSA-N	556.662	3.591	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	226846208	UTWDKLILACADJJ-PZBQZOFOSA-N	529.684	3.732	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	408937914	AEMFYVFOOALXRN-MHIZIFRVSA-N	649.657	3.703	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409318864	YGNNEWANJALBMT-NSHDSACASA-N	536.770	3.980	30	40	KHEB	
C/C(=C\C(=O)C[C@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	1615811077	DIEUZIPSDUGWLD-PVIJGVETSA-N	516.675	3.843	30	40	KHEB	
C[n+]1c(COc2ccc(/C=N/N3CCN(/N=C/c4ccc(OCc5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21	8655413	YOWDCUKIAAVYBQ-DNJOOXRZSA-N	614.754	3.985	30	40	KHEB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F	97952096	QLEPRILWPMGRJO-HNNXBMFYSA-N	500.339	3.604	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc(Cl)cc3nc2O)[C@H](O)c2cccc([N+](=O)[O-])c2)cc1	104295300	WZQBTWRGQULAGD-FILJVYHVSA-N	527.946	3.622	30	40	KHEB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n21	408940427	CBIHVCSSQILAKM-RWTNITNYSA-N	582.476	3.860	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C(C)=O)cc2)c1C	408945399	HMHNXFCRRVXLEW-DTJLTPKNSA-N	603.676	3.817	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)cc2C)o1	408951342	NCOGLDSUCYOZOQ-HYUKBEJDSA-N	606.632	3.562	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102645536	LQWSTLZAOATADQ-NGAXIMOQSA-N	536.625	3.561	30	40	KHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl	102962101	KZAWRRLDWFESAK-KHUIZHDGSA-N	517.995	3.541	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(I)cc(I)c2O)c([N+](=O)[O-])c1	105509219	WEFMDRYHVKVHFA-OMCISZLKSA-N	554.038	3.864	30	40	KHEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223162672	RKVHVBKRLNMNOY-MUUNZHRXSA-N	551.684	3.999	30	40	KHEB	
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408945926	HWAMKHWARXNSBP-SIJOXOPISA-N	603.470	3.534	30	40	KHEB	
O=C(COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-])N1CCOCC1	409302356	FPOMSONAYKKGAZ-UHFFFAOYSA-N	553.531	3.838	30	40	KHEB	
N#Cc1cnn2c1N(C(=O)CN1CCN(Cc3ccccc3)CC1)CC=C2c1cccc(C(F)(F)F)c1	22442861	KVRVFYBZHKPBDB-UHFFFAOYSA-N	506.532	3.827	30	40	KHEB	investigational
COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)c1	70706313	OPPCJIJXQROVHZ-LLZJGCNPSA-N	570.627	3.772	30	40	KHEB	biogenic
CCOc1cc(Br)c(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311253	IMNKVAJCHXAGOF-GREVDYEHSA-N	519.483	3.894	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118921223	UOYVQDADFDNDIO-NNGFZCCXSA-N	593.677	3.897	30	40	KHEB	
N#C/C(C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1)=c1/s/c(=C\c2ccc3c(c2)OCO3)c(=O)n1-c1cccc(C(F)(F)F)c1	159344957	UKLBHTXLLFICCU-CMYYNVTLSA-N	682.702	3.963	30	40	KHEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]23)c(F)c1F	159980925	GHQODKUWTHCHCF-WOGXIUBCSA-N	663.695	3.587	30	40	KHEB	
O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408586976	DIJGKMACQKDAGR-BCIXYHELSA-N	508.534	3.658	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409336367	RTWVXSMNPTVIRN-UHFFFAOYSA-N	592.288	3.994	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1OC(C)=O	409344648	HXEUDYQMGODPGI-UHFFFAOYSA-N	525.153	3.833	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1cc(OC)c(OC)c(OC)c1)C2=O	1547139166	KTPSPTKKGQHMFE-RVTQWTDJSA-N	625.034	3.895	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(O)c(OC)c1	2074464	CBCLOILLMFKUDL-UZTOHYMASA-N	523.582	3.969	30	40	KHEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc2sc(C(=O)OC)c(C)c2c(=O)[nH]1	23968745	BOKHOJADKAYJAE-UHFFFAOYSA-N	501.565	3.868	30	40	KHEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	70698094	LXXJBYQKJRJLNP-GIAOZSEJSA-N	514.615	3.858	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)=C(O)C(=O)N2CCOC)cc1	97954879	XQURBBSYZDGBAP-VWLOTQADSA-N	540.638	3.651	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102588643	SCOCMPBPLMPDFM-WAUVLBAPSA-N	523.567	3.822	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408943685	FZYKLQMKPHLOSO-VLBYHXBISA-N	633.496	3.543	30	40	KHEB	
COC(=O)COc1c(Br)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OC	408965337	KHUSOYCFEJSYGM-LICLKQGHSA-N	507.362	3.910	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2ccco2)cc1OC	1099075	FNTYDAKGAMZTMZ-VWLOTQADSA-N	552.605	3.860	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(Br)c4)c(=O)n32)cc1	2189755	UKMYYFVAPZGWGM-LJJBLSSYSA-N	555.450	3.831	30	40	KHEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	8383794	FVVSDAYSCGHZQU-MUUNZHRXSA-N	566.651	3.946	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	8834289	OIRFJJBLPWKVCO-YMVIQGDUSA-N	500.023	3.614	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1Cl	8859541	CGXXMDJORGKGIJ-QFIPXVFZSA-N	515.950	3.557	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1	8914153	BGNOPJTUAGMSNM-MRJHHRETSA-N	501.377	3.594	30	40	KHEB	
N/C(=N/C(=O)Nc1ccc(Cl)cc1)N[C@H]1CCCC[C@H]1N/C(N)=N\C(=O)Nc1ccc(Cl)cc1	13513397	XUMJSQLZJAFCRW-HDICACEKSA-N	505.410	3.877	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	17596017	GKTTUBYTNDRHRO-RLIMDHOASA-N	540.539	3.859	30	40	KHEB	
C#CCOc1ccc(OC)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	102413288	ABTOYFPBSWHVMV-OXWVMCNISA-N	538.625	3.972	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccc(OC)c3)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102731128	UGOZAUKPDGRGJK-LFVOPCPISA-N	522.535	3.660	30	40	KHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(I)c(OCC#N)c(I)c3)C2=O)cc1	408787349	YIPITVYPQMDNHU-RIYZIHGNSA-N	613.149	3.773	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c(OC)c1	409304642	KLAVIKOAIRUZFL-ZDUSSCGKSA-N	518.364	3.561	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1cc(F)c(F)c(F)c1)C2=O	604404875	HSRQBLUZCWRYTD-VGFRKDMCSA-N	617.964	3.606	30	40	KHEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c(OC)c1	1531227156	UYZLRWHSPMNXHA-BRJLIKDPSA-N	518.364	3.864	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)cc1	685288	AZQCLFQFDPJGQV-LMSRTUJASA-N	525.586	3.939	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N/c1cc(Cl)c(O)c(Cl)c1	1655561	UTHBUHFPKRNDFO-YDZHTSKRSA-N	539.459	3.517	30	40	KHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)CC1	3356686	ZMNYOLVAGJYOGJ-UHFFFAOYSA-N	560.705	3.573	30	40	KHEB	
COc1ccc2c(CCN/C(=N\C(=O)CSc3nc(C)cc(C)n3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758605	JXANAMZWBASMLS-UHFFFAOYSA-N	518.647	3.909	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(I)cc3)cc2)cc1	408754249	JLKCJHJUXVOQNQ-ZVHZXABRSA-N	549.390	3.930	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(OCC#N)cc3Br)c(=O)n2[C@H]1c1ccc(C)cc1	408827594	LKQIWLWWHCIYGP-JGTYQCAFSA-N	582.476	3.780	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC	408934441	ASLAPAYIAJDMGA-MHWRWJLKSA-N	516.304	3.987	30	40	KHEB	
COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@@H](C(C)(C)O)[C@]3(C)CCC(=O)O	2332242373	KTIJRVDYKHAWSI-MMFOIFQVSA-N	522.635	3.664	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@@H](O)c2ccccc2Cl)cc1	5723928	WOKVPWYZNYRAMP-LMTFXULLSA-N	527.946	3.622	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8970481	NLNRETZPVJSCTN-VWLOTQADSA-N	512.578	3.922	30	40	KHEB	
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972849	WXJAHTCSTJCGIG-LRWZUSMTSA-N	510.435	3.795	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Br)cc1	101072270	WCZNMQGBJBITSA-BUANBSPESA-N	539.430	3.549	30	40	KHEB	
CN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)S/C1=N/c1ccc(N2CCOCC2)cc1	408930284	UXJXYPSRQJDIAF-DMDNQVQLSA-N	532.416	3.983	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9043728	LUUSHGHBUDWMLK-NPJIAGGLSA-N	506.555	3.594	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OC)c1O	409203082	WFFMKMQYOMUBTN-JCMHNJIXSA-N	509.584	3.641	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	669676	QZFLGJPERIFFRR-FGGAIWKESA-N	510.637	3.693	30	40	KHEB	
CCOC(=O)/C(=C/N=C(\S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(=O)c1ccccc1	16958395	DLXAPOPTPPWGIB-CAPFRKAQSA-N	510.597	3.910	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc2c1OCO2	100255323	JFTYVTHACWVYOX-XMMPIXPASA-N	531.473	3.660	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311360	WCVGAYZNFBOXNS-FOFBWMLKSA-N	606.561	3.763	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N@+]5(C)[C@H]6C[C@H](OC(=O)[C@@H](CO)c7ccccc7)C[C@@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	257199306	YSERMVLNNCPEPQ-UFWNUOCDSA-N	732.891	3.781	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccccc2OCC(=O)OC)C1=O	409051015	GTOMQTVNMMTFSB-PDGQHHTCSA-N	501.944	3.753	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	409337804	WJUVUEHIQCYCGY-LBLGWMPZSA-N	580.662	3.965	30	40	KHEB	
COc1ccc2cc([C@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)n(C)c2c1	524729956	PHMLJENVVDKMQE-RZFDVBFWSA-N	579.005	3.698	30	40	KHEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	9043983	NKUALRRNJAQPLL-AZYSICLSSA-N	500.576	3.555	30	40	KHEB	
C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)C)c1	14360819	XCFGMGFJCNREEC-UHFFFAOYSA-N	529.688	3.895	30	40	KHEB	
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@]14OC(C)(C)O[C@@H]42)[C@]1(C)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3OC(C)=O	95100274	BUIOICHSTAZKPY-PIGFIUNYSA-N	532.630	3.663	30	40	KHEB	
COc1ccccc1[C@@H]1[C@]2(C#N)CN(Cc3ccco3)C[C@]1(C#N)C1=NCN(Cc3ccco3)CN1C2=S	101464317	MCDIRFIZOXXFAR-WIRXVTQYSA-N	526.622	3.973	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OC	408805378	AOCMQKNVUQNEAV-UKTHLTGXSA-N	536.709	3.632	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408828956	WRAFAJISRLGAKH-QKSFETHESA-N	537.037	3.862	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1C#N	408951840	NMFTWUCLJBDHNX-OZMYSUSDSA-N	629.670	3.666	30	40	KHEB	
CCOC(=O)c1cccc(-c2ccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)c1	408957748	UGURMRKUXMCXDJ-FDGRNCMWSA-N	606.632	3.644	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCC	408958852	XCKTYIQXFQRPMY-QVZULWIFSA-N	764.355	3.815	30	40	KHEB	
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1	8859476	IUERGISIHBQHDN-IBGZPJMESA-N	520.449	3.823	30	40	KHEB	
Clc1ccc(COc2cccc(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)c(Cl)c1	8872349	DJTIGZIVZFODHJ-LQKURTRISA-N	544.443	3.877	30	40	KHEB	
N#C[C@H](C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	61859378	OIKIQVPBIVSVPI-QHCPKHFHSA-N	520.593	3.604	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	102895437	QKOGREZJLPCIKY-MJIMAAISSA-N	518.360	3.555	30	40	KHEB	
COc1cccc(-c2nc(SCC(=O)Nc3ccc(I)cc3)[nH]c(=O)c2C#N)c1	106581933	UHBRQDHXNUZSCW-UHFFFAOYSA-N	518.336	3.653	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	106693929	WONIXSNZBPZWNH-GDNBJRDFSA-N	546.237	3.672	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	408924926	RTHXNKSSMMOMPU-CBYYHRJHSA-N	597.487	3.590	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C(C)=O)cc2)o1	408952044	NTIUVBAPDAUWIW-MXKGGZRVSA-N	576.606	3.670	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409096799	FASHNKJFQDODFO-XQNWCSQWSA-N	577.703	3.694	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	409210716	KCEQGKZKPWLJFH-WOJGMQOQSA-N	565.339	3.925	30	40	KHEB	
CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1	4946073	KOXIAMZGTRXNMC-BGBNXGLDSA-N	512.580	3.883	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	9994145	FVFPNVKSHXWYJI-AREMUKBSSA-N	524.614	3.712	30	40	KHEB	
Cc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20133993	MWWNERRGYCUQAZ-SANMLTNESA-N	500.599	3.790	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(Br)c(O)c(OC)c1	53339661	MTSNXOPWSOJGIF-QFIPXVFZSA-N	561.429	3.855	30	40	KHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1ccc(S(N)(=O)=O)cc1	103459524	MPUWPIKNTIOOEH-UAFKWENTSA-N	501.417	3.621	30	40	KHEB	
CC(=O)/C(=C/NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)Nc1ccccc1C	104301770	NXMMTFTZGRYIOL-AQTBWJFISA-N	515.642	3.650	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C2\C[C@](C)(O)[C@H](C(=O)OC(C)C)[C@@H](c3ccccc3)[C@H]2C(=O)OC(C)C)cc1	230091415	XCZXVTOPRQWHIW-AASIBWQUSA-N	544.670	3.703	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C	408828814	OBDBXOLRPSIBKI-CSJROMOCSA-N	561.660	3.887	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408984817	MYXZTKMVPCMMLO-FWESEHMYSA-N	611.676	3.864	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409198688	JTNHKCLQMGIAPC-XOYGFPHKSA-N	525.026	3.894	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1	1531329289	OMBMBCIQMWCSAU-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
N#Cc1ccccc1Cn1c(=O)n(CCCC(=O)NCCc2ccc(Cl)cc2)c(=O)c2ccccc21	9616632	QEDXNSMXXUQDBH-UHFFFAOYSA-N	500.986	3.876	30	40	KHEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c1	12883846	VDZGBHYKCPYLAN-BVAFHZQTSA-N	512.518	3.984	30	40	KHEB	biogenic
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCN(Cc3ccccc3)CC2)cc1	13785571	VHSGTSWOXPVROA-VWLOTQADSA-N	506.610	3.884	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97954429	GWIDEMCVTGCUGI-PPHZAIPVSA-N	536.625	3.718	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)N(C(C)C)c2ccccc21	102984087	AMJUZMDDLMWKPB-WNAAXNPUSA-N	509.544	3.975	30	40	KHEB	
CC1CCN(c2ccc(C(=O)OCC(=O)Nc3cccc(S(=O)(=O)/N=C4\CCCCCN4)c3)cc2[N+](=O)[O-])CC1	103093395	ZSKSOZZSUSIVHI-UHFFFAOYSA-N	571.656	3.877	30	40	KHEB	
N#Cc1c(N)nc(SCC(=O)OC2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c1-c1ccco1	215748224	ORLGJRJGMFLDHK-UHFFFAOYSA-N	502.556	3.999	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](OC=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@@H]1C)C4=O	254131826	HWEBHJHXHLVOBR-OENWBSPOSA-N	723.772	3.811	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Br)cc1/C=N\N[C@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408959092	YGQTUBPFZLNYAX-BYBGFGDRSA-N	728.391	3.674	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(N)=O	409311148	DNCPTPNIQSEMFU-UHFFFAOYSA-N	521.799	3.910	30	40	KHEB	
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)N[C@@H](C)c3ccccc3)n(-c3ccccc3)c2=O)cc1OC	8828086	FRBAXRPYISQFQY-AZFPYSMUSA-N	525.630	3.687	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557562	OKZPORNVQOUXFH-LBEKAKSKSA-N	504.583	3.926	30	40	KHEB	
COc1cc([C@H]2C3=C(C[C@@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc(OC)c1OC	20086012	BZYZUSHZLVZVJN-SHACYNPGSA-N	522.558	3.745	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1	20219497	VIZCADLNLBLTID-DEOSSOPVSA-N	522.602	3.589	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	95201989	JQAGCCUVUJTOIP-RCDICMHDSA-N	514.556	3.922	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1CC	100956674	DNDRHWSDIWUTRS-HIZUVTEDSA-N	586.189	3.671	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC	101310436	ZAYJKPYZRYJXPB-CJJGVWJISA-N	522.598	3.795	30	40	KHEB	
CCOc1c(I)cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1I	408893906	GTONCGYYOISDDK-VXLYETTFSA-N	570.190	3.915	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2)c(OC)c1	408954934	PTYBWSYRZLFALW-LMLLFRCQSA-N	604.660	3.795	30	40	KHEB	
O=C(COC(=O)CNC(=O)c1sc2ccccc2c1Cl)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	97978992	DIBDRAHCRSTZGD-UHFFFAOYSA-N	577.084	3.717	30	40	KHEB	
O=C(CSc1nnc(N/N=C/c2cc(Br)c(O)c(Br)c2)[nH]1)Nc1nccs1	98045974	SJRKSLCFBXEGIN-BLLMUTORSA-N	533.231	3.669	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(OCC)c21	100909681	OFFMQDABLXAXPB-FVDSYPCUSA-N	523.640	3.847	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(C)cc1	408824671	IWNBLHIQCAFIPO-GTWFGUSFSA-N	510.619	3.893	30	40	KHEB	
C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(I)cc1OC	409042242	WVIGCBVHZKHVCA-GWXSLXSZSA-N	748.592	3.927	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	409335815	YOIHZEWMIFSHID-GFCCVEGCSA-N	533.335	3.935	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1cccc(F)c1	409358676	LBYRGZBPFICSIB-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Br)c1O[C@@H](C)C(=O)OC	409365390	ZHZQUKIPODMCKX-NSHDSACASA-N	569.206	3.848	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	685292	AWLZFTZJEXACDA-SUAMDDGLSA-N	555.612	3.947	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1	8914152	BGNOPJTUAGMSNM-JBCNATCCSA-N	501.377	3.594	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cc1	8922719	ZHQAJFOGTACXLW-QFIPXVFZSA-N	515.404	3.758	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N=2	408814258	SHMYARUNOIFWSG-HPFVHPJRSA-N	508.599	3.964	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408926954	NWOCXVKAXGEHQZ-ZSJKCPIUSA-N	686.524	3.932	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Cl)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409038395	VEVAEJSEAWCFPT-FSFYKJEYSA-N	670.140	3.703	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1	409401238	ASAYTLHZCZUWIJ-BSWISCRUSA-N	585.398	3.848	30	40	KHEB	
CCOC(=O)N1CCN(CC(=O)Nc2ccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)cc2)CC1	524729752	ICQIOPQOJYQMBD-UHFFFAOYSA-N	629.508	3.611	30	40	KHEB	biogenic
CCCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697960	VPBDKCJWEFIYJT-RFKUXXODSA-N	587.758	3.906	30	40	KHEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc(Cc4ccc5c(c4)OCO5)c(C)c3C#N)cc2)CC1	97963313	GZSNZPZUHJXQDP-UHFFFAOYSA-N	596.687	3.963	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(Br)cc1	101100174	NIDIHGJKFTYSCS-NHFXJNLRSA-N	550.247	3.966	30	40	KHEB	
COc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(I)c1OCC(=O)O	103847927	VXIDZYSPPMJYNN-OVCLIPMQSA-N	528.299	3.794	30	40	KHEB	
Oc1ccc2c3c1O[C@@H]1C(=NN=C4CC[C@]5(O)[C@H]6Cc7ccc(O)c8c7[C@@]5(CCN6CC5CC5)[C@@H]4O8)CC[C@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314	254143305	GSYDZKZBXPTRGD-SZJLIUDRSA-N	678.830	3.723	30	40	KHEB	
C=CCOc1ccc2ccccc2c1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952910	OHLQEVWNVNORPJ-TXZCRDSSSA-N	574.634	3.925	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1I)Nc1ccc(F)cc1	409349697	RDLPQNCYDYKFFG-UHFFFAOYSA-N	558.307	3.746	30	40	KHEB	
Cc1ccc(-n2ncc3c(SCC(=O)N=C4C=CC(=[S@](=O)(O)N5CCCCC5)C=C4)ncnc32)cc1	409416076	JRVJQFQEBRDTPS-UHFFFAOYSA-N	522.656	3.640	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3ccc4c(c3)C(=O)N3CCC[C@H]3C(=O)N4)C[C@H]1C)C2=O	524731418	WXPHCVGGJLMCEI-WCMDLVQDSA-N	551.983	3.833	30	40	KHEB	biogenic
COc1ccc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1	1547138575	CSTCSZZPRQKMKB-OYEXJEOGSA-N	564.982	3.878	30	40	KHEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(Cl)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1811441	QXRHLMSOVRPNPI-LJJBLSSYSA-N	508.983	3.543	30	40	KHEB	
Cc1c(N2C(=O)/C(=C3/C(=O)Nc4ccccc43)S/C2=N\N=C2/C(=O)Nc3ccccc32)c(=O)n(-c2ccccc2)n1C	6142535	QIBQJLVSWYUUKN-BBTYYQCJSA-N	575.610	3.640	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCN2CCOCC2)cc1	8919910	UIVOIPWMYLPMEB-SBXHHDGASA-N	506.555	3.594	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	85907171	LIJRFLZASLDFJY-JJAZQBOSSA-N	543.705	3.869	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97970516	BONBXOMOHCRZIC-NDEPHWFRSA-N	566.651	3.946	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)=C(O)C(=O)N2CCCOC)ccc1O	98047220	WGGNHQNZSFAMDJ-SANMLTNESA-N	572.680	3.970	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	102513950	JBCBEHMZGKXGAI-IUKMQXEJSA-N	534.613	3.580	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccccc1	408991034	YRYJPOPWRQIHGU-LMKKRCETSA-N	551.624	3.847	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OCC	409030245	CQUDDTYXIKNWGN-PBMMVTTKSA-N	518.635	3.934	30	40	KHEB	
C=C(C)COc1ccc([C@@H](CC(=O)OC)c2c(O)ccc3c2O/C(=C\N2CCOCC2)C3=O)cc1OC	604405451	SYCFQYRAHUOANU-ZOLHPDHPSA-N	509.555	3.799	30	40	KHEB	biogenic
COc1cc(Br)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	1531128341	BPSGWPYHYYWXFW-KALUYTGESA-N	566.250	3.974	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	1531303617	NALQBSGQLGHUEL-NKZWWHGNSA-N	572.416	3.701	30	40	KHEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccncc3)cc2)c1	8996359	ZETFODAFQUXXLN-MHZLTWQESA-N	513.594	3.880	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2cc(Br)c(O)c(OC)c2)c([N+](=O)[O-])c1	12570107	QCPLTBYTMNDTHU-RGVLZGJSSA-N	501.359	3.548	30	40	KHEB	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1cccc([N+](=O)[O-])c1	22172734	YOQQLYYHPJJUJD-JDBUMTGOSA-N	520.582	3.994	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	100205071	ZFGBRCQJJCLKOU-DHDCSXOGSA-N	536.709	3.632	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	101313251	BQFFGGPNWYIHAC-XZBHJBHXSA-N	523.474	3.919	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102649987	NNIJVOBZKTYXEV-FGEDTZIGSA-N	550.652	3.951	30	40	KHEB	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	118917273	LXXJBYQKJRJLNP-KCZPUTPDSA-N	514.615	3.858	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(-n2c(=O)/c(=C\c3ccc(F)cc3)s/c2=C(/C#N)C(=O)Nc2ccc(SC(F)F)cc2)c1	150466839	VJTGQXQXNBPKMZ-HXPBFZJTSA-N	630.695	3.745	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	408594905	DDJSNPRMAXUFKH-RIYZIHGNSA-N	565.652	3.718	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)O)c(I)c2)C1=O	409104410	ZFTPZJDFZHEGPM-IZZDOVSWSA-N	524.130	3.739	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc([N+](=O)[O-])ccc1OCC(=O)O	1531111855	BFOXPBXONMBQEN-RMORIDSASA-N	503.309	3.710	30	40	KHEB	
O=C(C[n+]1nc(-c2n[n+](CC(=O)c3ccccc3)c3n2CCCCC3)n2c1CCCCC2)c1ccccc1	15952672	GIJKZJHCWJDAOL-UHFFFAOYSA-N	510.642	3.540	30	40	KHEB	
O=C(C[C@@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccccc1	18097450	LEEJFQBWQHLVBZ-XITAALQNSA-N	504.559	3.581	30	40	KHEB	
C=C1[C@H](C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)[C@H]1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	97984888	XWHTWVKEDAEYHY-PMACEKPBSA-N	616.728	3.581	30	40	KHEB	
C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2	103118815	ASZNKQREWBEHHW-ZBFHGGJFSA-N	542.731	3.687	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408803849	AZGPNTYCWJVNIR-QKSFETHESA-N	522.598	3.901	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1	408941415	CWIIITVISJQQEA-PGMVMZDLSA-N	627.050	3.907	30	40	KHEB	
CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409150489	BYCBLPQBAGAMBW-NYWCVASISA-N	511.600	3.809	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)OC)c([N+](=O)[O-])c1	409276470	ROVVMYUXKWPBTQ-UHFFFAOYSA-N	523.727	3.717	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCN(C(C)C)C3)cc1	3007126	ZDGPNAJVOLQMHC-UHFFFAOYSA-N	517.673	3.916	30	40	KHEB	
C[n+]1c(COc2ccc(/C=N\N3CCN(/N=C\c4ccc(OCc5cn6ccccc6[n+]5C)cc4)CC3)cc2)cn2ccccc21	5618500	YOWDCUKIAAVYBQ-PXDBBHOGSA-N	614.754	3.985	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9350479	DWRMXJBOBMPKSC-PLWHFILJSA-N	506.599	3.957	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97957029	MOIORNQIIQXXPJ-VWLOTQADSA-N	558.603	3.549	30	40	KHEB	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	101157923	PIEYYMFAQMSYFF-RSFKBIFASA-N	515.644	3.580	30	40	KHEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102691812	UNCZQEBUKYTNSI-NPJIAGGLSA-N	519.554	3.574	30	40	KHEB	
Cc1ccccc1N1/C(=N\C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	226846200	UTWDKLILACADJJ-JLYPIPARSA-N	529.684	3.732	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)c1	408769842	PRCODIRRARXELF-VVNKCDPRSA-N	597.487	3.590	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OCC(=O)O)cc1Br	408793430	FKVKPMXVYQYJPN-HXUWFJFHSA-N	514.328	3.663	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(OC)cc1OC	408814921	GUXHHASIMZODOQ-JQTKYWOZSA-N	581.650	3.855	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc(F)cc1	408954968	PWCXWUMMQRBAHU-BVTFRONHSA-N	592.624	3.925	30	40	KHEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1OC	409304361	LAIICIFYZZRZIY-UHFFFAOYSA-N	518.364	3.563	30	40	KHEB	
C=C(C)/C=C/C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]21C[C@@H]2C[C@@H]3C(=O)C(=O)O[C@@H]3C[C@H](C)[C@@]2(O)C=C1C(C)=O	2061000562	BCYAJETWSSWZIJ-VRKJKESLSA-N	508.611	3.810	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	9672833	PJNFQLOZNNQBOO-AHYKXKOGSA-N	522.392	3.730	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319357	ZBTNMCCXLYGVAW-AYPLHMSZSA-N	501.674	3.694	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	101338177	ZSYYRBUADXVXKV-QFIPXVFZSA-N	563.420	3.911	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	102931179	HRRHUVAXCPENJA-NXLSWJSLSA-N	509.559	3.528	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc2c(c1)OCO2	102959972	IAZSUBRFXMGTMH-UHBFLWSQSA-N	591.671	3.950	30	40	KHEB	
CN(C)c1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])cc1[N+](=O)[O-]	102982255	WIAKVATUJOKSHW-YDZHTSKRSA-N	528.503	3.514	30	40	KHEB	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118921712	MAMQACNXCBNHTD-CWFBGBEPSA-N	502.652	3.867	30	40	KHEB	
O=S(=O)(c1ccc(OCC(O)COc2ccc(S(=O)(=O)c3ccc(OC[C@H]4CO4)cc3)cc2)cc1)c1ccc(OC[C@H]2CO2)cc1	150369312	ARLVPGSROROOFC-VMPREFPWSA-N	668.742	3.726	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	245228649	ARNZWYMUBUDRSP-SKVRXYAYSA-N	547.674	3.872	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(C)cc1	408824554	IFRPCLKZQVHSOM-QCHPHUCNSA-N	582.476	3.780	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(F)c3)c(OC)c2)C(=O)NC1=S	408902307	HGMYUXBTTKKLIG-CXUHLZMHSA-N	505.365	3.989	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408987529	QJRDKCNBFSPZIH-GBIJUZDQSA-N	581.650	3.855	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OCCC)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409012428	HZQCLJCVOOJEAA-XKGHIZKOSA-N	578.687	3.656	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409050440	VQPJGKAVZNKIMX-FVIVVMBBSA-N	581.488	3.972	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390841	WAFFRYFMCMHYBC-HRDPAUATSA-N	591.645	3.567	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1OC	32505189	GBZIUSVVKOSRGQ-FQCZDGKXSA-N	515.440	3.855	30	40	KHEB	
O=C(C[C@@H]1S/C(=N\N=C2\CSC(=O)N2)N(Cc2ccco2)C1=O)Nc1ccc(Br)cc1	97981108	QPSTTZZDQYBWST-BJTZIBPKSA-N	522.406	3.641	30	40	KHEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(Cl)cc3N2C)s/c1=C1/C(=O)N(c2cccc([N+](=O)[O-])c2)N=C1C	102056528	OJCNRBHXHCOHTI-CBAIGBLSSA-N	540.026	3.539	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC	408784345	QNRJQXPOSJRLET-QYTZQGLJSA-N	565.651	3.903	30	40	KHEB	
COC(=O)COc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1I	408799236	YJOWJHLDUSBRAC-BIQZSBNKSA-N	552.346	3.775	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390368	UWOYVMGUUIKSPH-BHUPMCRJSA-N	577.662	3.847	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547212389	GIAWZWWVUDRRPC-CZWXLLGISA-N	706.104	3.849	30	40	KHEB	biogenic
COc1ccccc1/N=C(O)/C(C#N)=c1\s/c(=C\c2ccc(OC)c(OC)c2OC)c(=O)n1-c1ccccc1	58987205	WFPXCQAXACNNHF-OFEFYLOTSA-N	543.601	3.725	30	40	KHEB	
CCOc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102868136	FQMAMKWRHKOGLF-MWCANZRFSA-N	503.555	3.823	30	40	KHEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@@H](C)O1	150390064	RMOVSLQAVOPMKG-UZUZSPPDSA-N	681.728	3.798	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409031707	KKXFNBMPZMGGGO-CWJUKMOQSA-N	713.603	3.922	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C2C(=N\Nc3ccccc3C(F)(F)F)\C(=O)NN\2S(=O)(=O)c2ccc(C)cc2)cc1	4523369	WVSQKDFBDVMSHL-VSAYZRKZSA-N	579.582	3.613	30	40	KHEB	
Cc1ccc([C@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20308928	QOYRHXKQHCBURI-QFIPXVFZSA-N	515.404	3.764	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310154	NHXLFOCDTDQYOH-BFNGYNHWSA-N	515.440	3.855	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311296	BAROSIBPAASLTQ-JQBIRHBESA-N	505.456	3.504	30	40	KHEB	
COc1cc(COC[C@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC	104414241	KDQBIHGEGISIRZ-HSZRJFAPSA-N	579.719	3.594	30	40	KHEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	245226033	FJRHLFDKUVIZHO-AYACJJGNSA-N	736.859	3.873	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(OCC#N)cc4)c(=O)n32)c1	408770988	DABXEUIIKIUZRG-DBXPASCUSA-N	536.613	3.785	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2C)o1	408943115	FCZKAYMHKPLNDX-HYUKBEJDSA-N	606.632	3.562	30	40	KHEB	
COc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)ccc1OCC#N	408958774	WSOISORXLOJAJD-PLQXQRLBSA-N	612.502	3.869	30	40	KHEB	
COC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1OC	409287538	WIRVOKWSUPCQDB-UHFFFAOYSA-N	539.180	3.673	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3c(C)[nH]c(C(=O)OC)c3C)=C(O)C(=O)N2CCCn2ccnc2)cc1	9070229	KHPPNUAIHZPVDT-QHCPKHFHSA-N	506.559	3.682	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1	32635393	IFXQXFZQEMGTMJ-KJSDEICGSA-N	508.449	3.510	30	40	KHEB	
CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	66331832	ILKJAFIWWBXGDU-BFKJCXLTSA-N	502.579	3.524	30	40	KHEB	in-vitro
CC(C)C[C@@H](NC(=O)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)C(=O)O	70692374	AITKVSVHJLXLNM-AJBQZISESA-N	559.700	3.757	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cc(OC)c(OC)c(OC)c4)c(=O)n32)cc1OCC	101310640	OSTIYUBMFIRXKP-QPJBPQEWSA-N	594.686	3.788	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(OC)c1OC(C)C	408954316	PKBWBMUQDWBBCF-FQTPHSNDSA-N	635.512	3.765	30	40	KHEB	
C=CCOc1c(I)cc(/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957884	ULECYJKTSCNTTL-HYEAQGIRSA-N	694.523	3.775	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408982287	JKLYMZLILCRJDO-AHQATDLNSA-N	611.676	3.864	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409305422	NFPBKZNCDNCNHY-JTQLQIEISA-N	523.727	3.852	30	40	KHEB	
C=CCSc1nc2cc(Br)ccc2c(=O)n1NC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1	1889252848	JTHZOYNKNSKWOU-INIZCTEOSA-N	513.417	3.556	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1	8892205	UFXHSRDYGJWIQE-NHTMILBNSA-N	509.562	3.829	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCOC)c2ccccc21	9557563	OKZPORNVQOUXFH-LDLUVENISA-N	504.583	3.926	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC	408932611	YEGDRYYDWSFOJI-ZVHZXABRSA-N	524.355	3.829	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(F)cc2)c1C	408958485	VZSMKFLKTBRWNV-BTVNKTNVSA-N	579.629	3.754	30	40	KHEB	
COc1ccc(/C=C2/Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	1081803783	ADEDLQMAAZNEPD-OGBFJMLUSA-N	530.533	3.823	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)c1	9271171	JTKHMOKOBRNKGQ-VWLOTQADSA-N	504.587	3.728	30	40	KHEB	
O=C(O)COc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-]	12562593	KCNVWDAKJMNPQG-FSJBWODESA-N	504.908	3.958	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(OC)c(OC)c1	20150153	JOXBRXPJWVMFEG-XMMPIXPASA-N	527.618	3.746	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC	20281899	BQPCKKPCXSEVDV-FQEVSTJZSA-N	503.393	3.996	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c(OC)c1	70701169	VQYNIUQUBMSBGG-BSLFRSELSA-N	542.544	3.992	30	40	KHEB	biogenic
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(Sc2nccn2C)c([N+](=O)[O-])c1	100191446	MYWRMPSGZZBBKZ-OEAKJJBVSA-N	533.592	3.864	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	109417887	WRSFBOJZUSMWNY-IBGZPJMESA-N	536.441	3.974	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(SC)cc1)C(C(=O)OC(C)C)=C(C)N=2	408927363	WBLASNAYSCWBMX-ZDQFFALBSA-N	518.660	3.921	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)cc1	408951276	MYSZHONYXJLFFK-UPQVRLDNSA-N	599.644	3.658	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1OC	409033025	KSQCUMBFHYRFKW-KOBOZNMDSA-N	650.750	3.885	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1Br	409041571	AQBQPVSTBVAABW-RIYZIHGNSA-N	520.133	3.596	30	40	KHEB	
COc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)ccc1OCc1ccccc1C#N	409216439	IGEYOBVWJCYNKJ-WSDLNYQXSA-N	500.486	3.816	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccc(C)cc2)c(OCC)c1	409373795	WBZUQDSLGWPWOO-WYMPLXKRSA-N	540.427	3.834	30	40	KHEB	
O=C(O)c1ccc(COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Br)cc2[N+](=O)[O-])cc1	409409463	VLEDXUUSFKFMCB-HZVDNRATSA-N	540.326	3.776	30	40	KHEB	
COCc1nc([C@@H](NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c2ccccc2)n[nH]1	604405817	RXAQHQSCZJYEJW-XXXWZAQXSA-N	538.988	3.808	30	40	KHEB	biogenic
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCN2CCOCC2)cc1	9123707	GSUOUHZUTULJEX-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20265197	HQWXGLYDKWYYAT-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	100326769	FVOXFTHRAPWGQI-DYXWJJEUSA-N	581.938	3.840	30	40	KHEB	
COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(Cl)ccc21	100872494	NDBNSLBEFSVKGM-VYIQYICTSA-N	532.047	3.562	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310130	KGTCSTISEVNVPW-WGICHRRSSA-N	531.439	3.691	30	40	KHEB	
C#CCN1C(=O)[C@@]2(CC(O)=Nc3c2c(C)nn3-c2ncnc3[nH]cnc23)c2cc(Cl)cc(Br)c21	101409380	CHLSBYYKMGWOTR-QFIPXVFZSA-N	537.765	3.521	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409292175	SJLBIBBFGVBSRY-UHFFFAOYSA-N	623.258	3.512	30	40	KHEB	
COc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409295449	FIPFJRZTVOXXIL-GFCCVEGCSA-N	533.335	3.933	30	40	KHEB	
O=C(O)c1ccc(COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409404047	BOLSKDYTIPSFOA-CPLUKWAASA-N	540.326	3.776	30	40	KHEB	
CNS(=O)(=O)c1cccc2c(NC(=O)[C@H](NOC(=O)Cc3ccccc3)c3ccccc3)cccc12	667986	GKIHZCXDVIQUHI-AREMUKBSSA-N	503.580	3.718	30	40	KHEB	
C/N=C(/c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N/C)N4CCOCC4)cc3)cc2)cc1)N1CCOCC1	8622562	RAYNINXLDOOMSE-YIVISXGPSA-N	568.678	3.608	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(F)cc1	9109978	OFJSVHMJJSEQDB-MRJHHRETSA-N	503.368	3.732	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	102483766	UJYDYCJMVAQVLR-ASBZNUFUSA-N	518.408	3.554	30	40	KHEB	
CCCCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1ccc(S(=O)(=O)N2CCOCC2)cc1	102961156	PBNWSTCJAXZWLW-GOTSBPSXSA-N	548.662	3.607	30	40	KHEB	
CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257199171	VTRDANCBYRZCRZ-CUMHRCOOSA-N	801.998	3.506	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cc(OC)c(Cl)cc2OC)C1=O	408835971	OTTPPQVGFLBEAY-NTEUORMPSA-N	519.735	3.798	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1	408851886	BCYIMKFAWUKMRT-CVGPFBNFSA-N	541.025	3.731	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCC(=O)Nc3ccccc3)c(OCC)c2)C(=O)NC1=S	408903236	WCXPGSNQCZFXIU-GZTJUZNOSA-N	591.427	3.520	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2cccc(C(=O)OC)c2C)o1	408941203	CMYVLOQXQJOKPH-HYUKBEJDSA-N	606.632	3.562	30	40	KHEB	
Cc1ccc(NC(=O)COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)cc1	409405520	OFACBJJTEVVLIS-BSWISCRUSA-N	555.372	3.758	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(O)c(Cl)c1)C2=O	524729388	RDZLPMOYXKLEJQ-ZIQYAYLKSA-N	614.438	3.548	30	40	KHEB	biogenic
Cc1nc(-c2ccc(/N=C/c3ccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)cc3)cc2)c(C)s1	1655578	XIHSQZDEXPRWRZ-KOEQRZSOSA-N	551.712	3.936	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	9123505	WACXETGTFQRHBB-VWLOTQADSA-N	504.587	3.728	30	40	KHEB	
CCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837181	AWGIJEALOLZRMZ-BCHFMIIMSA-N	506.599	3.709	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102882839	FRCHBTZTXLNFTN-NXLSWJSLSA-N	506.990	3.588	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	250598375	VGHCOQFXESTTBR-NYXCYPKBSA-N	533.647	3.563	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C	253389187	AEGZYCGXUREGSM-FJOXLKBOSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1OCC#N	408785733	BJBOMNJSDCWISO-LICLKQGHSA-N	545.333	3.876	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCc2cccc([N+](=O)[O-])c2)C(=O)NC1=S	408900937	AHOMKNNXANILNT-GZTJUZNOSA-N	502.346	3.749	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccccc2/C=N\N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408959444	ZREPQKBAJPVNRI-HGDGXWKJSA-N	646.697	3.963	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@@H]1c1ccccc1	408989828	VFAZYDPDURRMMM-DWAVHZDUSA-N	521.598	3.838	30	40	KHEB	
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409289446	MWHFAJXFICAJBX-UHFFFAOYSA-N	523.727	3.853	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OC(C)=O)c([N+](=O)[O-])c1	409309751	LZFJEZPCIWJVMT-UHFFFAOYSA-N	503.309	3.836	30	40	KHEB	
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	8427254	YSNPCMFNCVYWKI-HUSFYUSLSA-N	513.511	3.942	30	40	KHEB	
O=[N+]([O-])c1ccc(NN=C2CCCCCC2)c(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c1	59490074	JGLLQYPNOFRUKY-UHFFFAOYSA-N	529.619	3.952	30	40	KHEB	
C=CCc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1OCCOc1ccccc1	97964431	RDSINZKVXHDPJO-OQZKWKKUSA-N	540.623	3.503	30	40	KHEB	
CCOC(=O)c1ccc(-n2c(C)cc(/C=c3\s/c(=C(/C#N)C(=O)NCCN4CCOCC4)n(-c4ccc(Cl)c(Cl)c4)c3=O)c2C)cc1	97981913	GDHUTKYCQYEUGH-SKJLLPMLSA-N	694.641	3.742	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	102981019	GJDXZEZXUWEQFF-MTDXEUNCSA-N	562.608	3.923	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(Br)c2)cc1	408758379	JHQAMUABBINLID-LPYMAVHISA-N	554.400	3.746	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(C#N)cc1	408944657	GWKWDWLBRNKEGU-LKSGBPKWSA-N	629.670	3.666	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040507	YNBJKSPYPZPDPU-FQWPPLDYSA-N	567.461	3.581	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409302654	FVFJRVGXETXZIA-NSHDSACASA-N	508.756	3.952	30	40	KHEB	
CCOC(=O)NC(=O)/C(=C\Nc1ccc(CCc2ccc(N/C=C(/C(C)=O)C(=O)NC(=O)OCC)cc2)cc1)C(C)=O	8431428	MSLULGYFEIOACB-MFYXSQMNSA-N	578.622	3.787	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	257529992	RERVSJVGWKIGTJ-ZVZRZSQSSA-N	518.691	3.923	30	40	KHEB	endogenous,in-man
CCCC(=O)O[C@@]1(C(=O)COC(C)=O)CC[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]21C	306122625	WYQPLTPSGFELIB-MLNFTWIGSA-N	508.558	3.520	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408771389	GCJFSGAVOJNMAV-FCKOQQNDSA-N	508.571	3.511	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1OC	408953623	WTLHMVWMRVTEJG-NIXSXDNJSA-N	578.687	3.951	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409405606	IBYVMULFZAZMBH-MFRYECHYSA-N	540.326	3.806	30	40	KHEB	
COC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1OC	1531109839	VEZQDXYZOFDZDJ-ROTLSHHCSA-N	502.365	3.899	30	40	KHEB	
CC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCc5ccccc5C4)cc3)c2C#N)C1	9391478	VUFZUOWOUUFKLN-UHFFFAOYSA-N	520.636	3.524	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12879944	QLRINTQOBWHXKO-OLPKIAQBSA-N	500.636	3.718	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Br)cc1	101069761	ORKCWTRSSNWACP-YDJIHCHBSA-N	550.247	3.966	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc([N+](=O)[O-])c1O	102554811	UBFGCJJWQOWZEC-WHIIXXIBSA-N	548.614	3.608	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	102962550	JNLLULVMZNGXQJ-HZVWYJMBSA-N	566.661	3.826	30	40	KHEB	
Cc1ccc(-n2c(=O)/c(=C\c3ccc(C#N)cc3)s/c2=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1C	102962911	ZABIRUHDHNVWHW-OZZRSNJASA-N	623.760	3.704	30	40	KHEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223233153	QJOSOLHEYQWNJE-LJAQVGFWSA-N	563.720	3.868	30	40	KHEB	
C=CC(=C)CC[C@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@H](OC(=O)[C@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@@H]3OC(C)=O	247853098	BEFBCLTWLOLKAQ-MWRJJSDRSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)cc1	408959465	ZUIBHKHRJXTSDW-QPFMNXPFSA-N	592.624	3.925	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C(=O)OCC)cc1	409355103	BNBBDYHDQSBBGG-UHFFFAOYSA-N	514.007	3.955	30	40	KHEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c1	8791796	PEHHTHZNFQZXRP-PWYGXMRTSA-N	503.507	3.511	30	40	KHEB	biogenic
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(=O)OC)cc1	8987939	OJNSIHQEMZVUCY-ZZIWUOEGSA-N	504.587	3.583	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@@H]2c2ccc3c(c2)OCO3)cc1OC	85413565	NIBLBALIWZDOAD-RUZDIDTESA-N	517.490	3.940	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C	102499876	MJRITGQMTZSHBC-HFEWCJDKSA-N	504.499	3.733	30	40	KHEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	103047855	FVOXFTHRAPWGQI-SVFBPWRDSA-N	581.938	3.840	30	40	KHEB	
CN(C)c1nc(=NCc2ccccc2)nc(N/N=C/c2cc(Br)cc(Br)c2O)[nH]1	408718050	FOIOSKZJCBMQAF-FOKLQQMPSA-N	521.217	3.648	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)O	408843551	FZFJAXWJIYUMNI-LICLKQGHSA-N	545.411	3.789	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	408920345	IQMWWHINEUMPLH-CWJUKMOQSA-N	595.633	3.575	30	40	KHEB	
COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@@H](C(C)(C)O)[C@@]3(C)CCC(=O)O	2332242376	KTIJRVDYKHAWSI-XUXUTXGRSA-N	522.635	3.664	30	40	KHEB	
NS(=O)(=O)c1ccc(CN2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S/C2=N\c2ccccc2)cc1	20103087	TXGJMCANVUSENY-QTEAAIINSA-N	512.588	3.634	30	40	KHEB	
CCOc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)c1	20309048	JWBATXUMTCFJAV-QHCPKHFHSA-N	500.979	3.745	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CC=C)c2ccccc23)cc1C	24193086	CMBFFSABGGRUDF-PMERELPUSA-N	515.610	3.777	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	70698415	LIJRFLZASLDFJY-MBJSIGHZSA-N	543.705	3.869	30	40	KHEB	
O=C(O)COc1ccc(/C=N/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1	100844105	JCMIOQMDXRRTPP-JJLVWRGASA-N	536.541	3.862	30	40	KHEB	
CCCCCCCCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc3c(c2c1=O)CCCC3	102276071	LHTIEYFYXSJLGJ-UHFFFAOYSA-N	545.731	3.652	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	109128231	ZRTITDPAMOAOOO-LJQANCHMSA-N	536.441	3.974	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](O/C=C2\C[C@@]3(C)[C@H](CC[C@H]4[C@H]3CC[C@]3(C)[C@@H]4CC[C@]3(C)O)CC2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	263598186	HPSADZWJURTZBP-NWKFDIATSA-N	662.773	3.943	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408835123	MMOIRAAAFKABBM-WLGHQHAYSA-N	551.462	3.881	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408925764	SWODIBDKOMSJER-FOOJEKODSA-N	522.648	3.661	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCN2CCOCC2)ccc1OCCC(C)C	8440912	GIIIIVKIWKBPQU-RUZDIDTESA-N	512.603	3.932	30	40	KHEB	
COc1cc(C(=O)/N=C2C(=N\Nc3ccccc3F)\C(=N)NN\2C(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	8694846	XQXAZZDTKCENPL-GGIFBLAWSA-N	608.583	3.522	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2c(N3CCN(Cc4ccccc4)CC3)nc3c(C)cccn3c2=O)SC1=S	13775060	UADDGFHHCZETQQ-OQKWZONESA-N	517.680	3.712	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(Cl)c2Cl)cc1OC	32506603	HDOXNSPCMMVTSK-IJGIJXRPSA-N	515.440	3.855	30	40	KHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)s1	101072298	QRAPANYVBDVWQY-WOOAAIBNSA-N	520.449	3.666	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3ccc(OCC#N)cc3OCC#N)c(=O)n2[C@H]1c1ccc(Cl)cc1	408825391	AIUODTHCWRGNLP-IMEWXKHHSA-N	602.978	3.799	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C	408937935	AFVKADBQIYEPDD-PWJLHDLSSA-N	620.663	3.831	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1	408957042	SANQWKFNZNZDIE-JPVJTKNWSA-N	607.620	3.992	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(I)c2)C1=O	409128380	OMUUTWSBIRAZST-GZTJUZNOSA-N	505.268	3.857	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409278080	CVWRRQFFSXMGQP-CYBMUJFWSA-N	517.336	3.842	30	40	KHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)c1	9374983	SHLIXZRJMUJMDN-KXCNXCNDSA-N	506.599	3.553	30	40	KHEB	
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	79216639	BTVYFIMKUHNOBZ-ZAWGRNBQSA-N	695.762	3.630	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(OCc2ccccc2)c1)c1ccc2c(c1)OCCO2	97968298	ZPZFMMFDEXZZOG-LJAQVGFWSA-N	556.615	3.947	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307731	JIAYIOSGAXCEJW-XWGOGYMWSA-N	515.838	3.783	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102645565	OCSFWWDTEHCJFO-RPUIFAKWSA-N	587.467	3.631	30	40	KHEB	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108984721	QJCHHGLPWZYZGB-LJQANCHMSA-N	531.432	3.674	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	226848477	BXKCHBHCHGGCDR-YEVFIYDFSA-N	519.483	3.894	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	253533927	UOYVQDADFDNDIO-MYWGEDPXSA-N	593.677	3.897	30	40	KHEB	biogenic
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCC#N)c(Br)c3Br)C2=O)o1	409400302	NZDKEAJLHUAQPM-GHXNOFRVSA-N	569.162	3.595	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(N)=O	1531285259	LGUMKBPEYCIRNU-YSURURNPSA-N	522.197	3.620	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105749	GLROGWQGWYOGQD-DEOSSOPVSA-N	521.570	3.784	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cnn1-c1ccccc1	8834943	HKLKQHDEAZDTGZ-VWLOTQADSA-N	504.562	3.620	30	40	KHEB	
CCOc1cccc(C(=O)C2=C(O)C(=O)N([C@@H]3CCS(=O)(=O)C3)[C@H]2c2ccc(Br)cc2)c1	11913855	QNTHHBIMLXXOAN-XLIONFOSSA-N	520.401	3.613	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	97954452	WWJJZNXEKYULTF-RUZDIDTESA-N	536.581	3.759	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=c3/s/c(=C(/C#N)C(=O)NCc4ccco4)n(-c4ccccc4)c3=O)o2)cc1	97968736	TWZJUZKPKRZDMX-RDXJAXKBSA-N	565.607	3.748	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	101300782	VGHCOQFXESTTBR-FYTHJPPQSA-N	533.647	3.563	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)cc1	408921193	ANTASEURDOOZKV-CMISJSSVSA-N	539.613	3.862	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(F)cc1	408958538	WFZLSMUKCPSYPS-QQSWJJLXSA-N	622.650	3.934	30	40	KHEB	
CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@]4(C)[C@](O)(CC[C@H]5Cc6c([nH]c7ccccc67)[C@]54C)C2=CC(=O)[C@H]1O3	514288014	JXESDAACXDJROS-KREWHWEWSA-N	535.637	3.617	30	40	KHEB	biogenic,in-vitro
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3cccc(F)c3)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4222478	KYPFPTWOCGYCQJ-BWSFKYGTSA-N	515.651	3.985	30	40	KHEB	biogenic,in-vitro
CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1	4946070	KOXIAMZGTRXNMC-FCRYVSRXSA-N	512.580	3.883	30	40	KHEB	
CC(C)=CCC/C(C)=C/C=N/NC(=S)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1	5943769	XRALRFNLMUSQSX-VIPMFETRSA-N	535.736	3.509	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9280222	PFPFCIGJVLWHNM-NPJIAGGLSA-N	512.578	3.767	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	9672836	PJNFQLOZNNQBOO-XTDINYQCSA-N	522.392	3.730	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	20229674	GZJJACBSGBADGC-AREMUKBSSA-N	506.599	3.951	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408564525	DHFRDZSDJLWXRA-KKNBWQJFSA-N	502.365	3.981	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C(=O)O)cc1	408939351	BFBPABYKVYHHCD-RSKXLVJXSA-N	662.696	3.883	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409212998	SYKLRKDIXWMRDT-LICLKQGHSA-N	645.166	3.578	30	40	KHEB	
C=CCc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC	409303852	IFSGHBZEISNSGO-UHFFFAOYSA-N	500.349	3.639	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)c(Br)c1OCC(N)=O	679884	JFPLXATYQLHHAA-HXUWFJFHSA-N	567.234	3.829	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1cccc([N+](=O)[O-])c1	20149708	FHUHYMNLHGCUMG-JOCHJYFZSA-N	512.563	3.637	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972805	HVBNBAISHILWFE-JQBIEYAESA-N	538.445	3.661	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102515272	BRSACNRPBVVMJM-UVDRRRQGSA-N	566.611	3.543	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408822921	CPIQDNZOCWCEGI-WLGHQHAYSA-N	628.488	3.732	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)cc2)C(=O)NC1=S	408902600	KWCHWGQZWVRFQJ-LDADJPATSA-N	504.349	3.683	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408910514	WZYWGCXEGMLSLG-ASSGYOTOSA-N	564.660	3.779	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OCC	408920106	HEIGCDRNVPOTIA-PRLWALMFSA-N	574.655	3.718	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4cc(I)cc(I)c4OCC#N)c(=O)n32)cc1OCC	408942735	LBHLIQKMVQSOET-PKGQOAHCSA-N	771.371	3.927	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OC	409095948	DZGLAZXOPBNMRK-ABBNRAPFSA-N	539.661	3.590	30	40	KHEB	
CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(I)c(OCC(=O)O)c(OC)c3)C2=O)s1	409337693	YCLUYUUKCCBLHF-TWQSIPHUSA-N	545.380	3.595	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C\Nc3ccc4c(c3)CCCN4S(C)(=O)=O)C(=O)C[C@H]1C)C2=O	604405191	MRTMXGHENXHUPV-KIGWACNHSA-N	575.039	3.557	30	40	KHEB	biogenic
C[C@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1614469827	HPDKBPXHXBGCAY-HTKBCUIVSA-N	523.670	3.718	30	40	KHEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]4OC(C)=O)c(=S)c2C#N)CCCC3)cc1	5956099	AFIDDLTZVBGWEE-ATVLPVODSA-N	626.684	3.899	30	40	KHEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(CCCc4ccccc4)C3=O)c(C)c(C#N)c(=O)n2C)CC1	9461001	LXLYHMKPSZNCCM-QJOMJCCJSA-N	521.712	3.541	30	40	KHEB	
O=C(COC(=O)Cc1coc2cc3c(cc12)CCC3)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	14357777	BXHIKHITLRTQKM-UHFFFAOYSA-N	523.611	3.897	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc(C(=O)OC)cc1	20134493	FNSMQIWRAKOYKG-HSZRJFAPSA-N	525.602	3.515	30	40	KHEB	
C/N=C1\S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C(=O)N1c1cccc(C(=O)O)c1	100322112	RZXUOQVIVCMFHZ-RWLASWSJSA-N	521.345	3.726	30	40	KHEB	
C=CCNC(=O)[C@H](CCSC)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	108451531	YRKCOWQJVAZYFT-GMAHTHKFSA-N	555.697	3.699	30	40	KHEB	biogenic
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408977575	XIDGLIGSSLORKU-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1C	409401147	AITRJCAHCUHHEO-BSWISCRUSA-N	585.398	3.767	30	40	KHEB	
CCCN1/C(=C\C(=O)c2cc(OC)cc(OC)c2)C(C(=O)OCC)=Cc2c1nc1c(C)cccn1c2=O	2429828	WEWBOICTDALTPN-KQWNVCNZSA-N	503.555	3.963	30	40	KHEB	
CN(CC#N)c1ccc(C2OCC3(CCC4(COC(c5ccc(N(C)CC#N)cc5)OC4)C3=O)CO2)cc1	3194243	BLUXEVSYGJXRKP-UHFFFAOYSA-N	516.598	3.733	30	40	KHEB	
COc1cc(/C=N/Nc2nc(Nc3ccc(C)cc3Br)nc(N3CCOCC3)n2)ccc1OC(C)=O	6195190	SHCGPQSNABGSNN-VULFUBBASA-N	556.421	3.903	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(I)c(OCC)c(I)c1	408951316	NBICFAKVFPBWOU-IQLUKOFUSA-N	764.355	3.815	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@@H](C)C(=O)O	409308742	ZYUPCYMCPVUOOP-JTQLQIEISA-N	509.154	3.964	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OC)c1	1531209913	MTGWAEMSOLACGI-KIBLKLHPSA-N	507.772	3.520	30	40	KHEB	
O=C(COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	1531384958	PLJVEDSRNJNXCZ-MUFRIFMGSA-N	547.955	3.745	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	32506442	VYKHJPWJJNFRDI-ZAAFALQESA-N	514.547	3.567	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	97939661	DAGDKBZJUOWHHN-LMKMVOKYSA-N	538.553	3.869	30	40	KHEB	
CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972847	WXJAHTCSTJCGIG-OLRQPGBRSA-N	510.435	3.795	30	40	KHEB	
COc1cc([C@H]2Cc3c(cnc4[nH]n(-c5ccccc5)c(=O)c34)C(=O)/C2=C\N(C)C)cc(OC)c1OC	101992964	NSLAIRMLGRGPFE-AFDUHFSSSA-N	500.555	3.708	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(Br)c(O)c(OC)c1	102653608	AXOCQWXZFRNRQC-HJFSGKHBSA-N	532.387	3.945	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(O[C@H](C)CC)c(OCC)c1	408952968	OJZGHISCBHVCOF-JLPPWXDTSA-N	584.670	3.783	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OCC	408983984	PBIHIMKJQITCFM-PDGQHHTCSA-N	544.345	3.931	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OCC	409236672	SZENMAUVXQKMDA-DEDYPNTBSA-N	573.387	3.796	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409301971	DRJZQTRUZADUKV-UHFFFAOYSA-N	583.557	3.846	30	40	KHEB	
C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409314151	RQMQEFWKOSCCLU-UHFFFAOYSA-N	583.483	3.968	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	409317396	PPBLMHHEYGCCTP-UHFFFAOYSA-N	567.194	3.529	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Cl)N1CCOCC1	409406255	WXIAOCRTTAZHIV-UHFFFAOYSA-N	502.958	3.837	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCC(=O)Nc3nc(C)cs3)C[C@H]1C)C2=O	604404343	CNDCXWPEGMCJEB-BGJPBQGDSA-N	505.980	3.547	30	40	KHEB	biogenic
C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)nnc1-c1ccncc1	643912925	CYGJLMGFWREMFE-HYKYCYJKSA-N	724.925	3.865	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(N)=O)c([N+](=O)[O-])c1	1531311882	HWRLPEJRICJDBV-RPPGKUMJSA-N	546.378	3.555	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(F)cc1	2185292	AMMBWLZYUNFFIX-WLJFKGHSSA-N	586.439	3.611	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	9235566	LAARELDXKXELEU-IUKMQXEJSA-N	512.578	3.767	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97969878	ZYLOBGOXDROYPY-HHHXNRCGSA-N	552.624	3.556	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	100262796	DJFKYMBXHFTOPW-QTTRZTASSA-N	564.660	3.779	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OC	408835143	MOYWBLLDJYCAEI-ABBNRAPFSA-N	546.645	3.606	30	40	KHEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1Br	409153707	MHJCORRAALGQMQ-GFSFEPBKSA-N	574.453	3.707	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	409312867	ABKHHYBRFCTNLK-ZDUSSCGKSA-N	547.362	3.851	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)OC)c(OC)c1	1531275189	CYQCGSRAGYPMIC-DHRITJCHSA-N	502.365	3.944	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	8903487	PTTMOQRVCLWTBX-JOCHJYFZSA-N	518.994	3.904	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	19938454	MYIGIOVLNRYFEU-GKVSMKOHSA-N	524.614	3.956	30	40	KHEB	
CCC[C@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118934139	JLJKKFQQVJVIEC-LPGALOEUSA-N	573.731	3.516	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1cccc(Br)c1	408537257	UUKIUOOXZLIRLF-AWEZNQCLSA-N	512.101	3.655	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408811075	QMIYEPPSGTWQCW-WLJFKGHSSA-N	556.413	3.602	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)OC)c(Cl)c2)o1	408950032	LWWNCSDLZWPJAJ-JJBDDTOMSA-N	627.050	3.907	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C(C)C)c(OC)cc1C	408958940	XMWIEJAHFCAGHW-KDPKLCKZSA-N	554.644	3.648	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409401184	AMODYGYDPIFUOS-WOAINMAKSA-N	542.361	3.755	30	40	KHEB	
Clc1ccc(Sc2ccccc2/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	4178791	NEPRUSJTWYFKOO-YZSQISJMSA-N	512.039	3.795	30	40	KHEB	
COc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(OC)c(OC)c3OC)c([N+](=O)[O-])c2)cc1	12529325	RGDCECBTFWMFBH-ZVHZXABRSA-N	516.532	3.876	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	20230464	RTLLIVRBWFIIEM-OAQYLSRUSA-N	504.967	3.514	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	32506440	VYKHJPWJJNFRDI-FOFBWMLKSA-N	514.547	3.567	30	40	KHEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@H]23)C(=O)c2ccccc21	103047857	FVOXFTHRAPWGQI-IRFCIJBXSA-N	581.938	3.840	30	40	KHEB	
COc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2ccccc2)N(CCCN2CCOCC2)C1=O	409240566	QMVOSBLIGBCSHJ-VTJSNHOUSA-N	522.671	3.858	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(F)cc1	409406105	PXKMMDVTEWVIRP-YKTUVVHCSA-N	542.361	3.755	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])Nc1cccc(F)c1	409409694	WLOSYLUCYOJARZ-BKOMJCAWSA-N	557.332	3.655	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc(Cl)c3c(c1)OCO3)C2=O	524730348	GFWCVFQQJKRNMD-ZVUBDQBNSA-N	642.448	3.571	30	40	KHEB	biogenic
OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	2049246197	NOGNAXHAXAJNDP-QMGXLNLGSA-N	640.283	3.593	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	9110731	CYHSMHBGCXHTQJ-XMMPIXPASA-N	528.577	3.541	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)[nH]c(C(=O)OC)c2C)[C@H]1c1ccc([N+](=O)[O-])cc1	20150151	APJBBZIHQVOVCH-JOCHJYFZSA-N	512.563	3.637	30	40	KHEB	
CCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	70697267	JLJKKFQQVJVIEC-COQSVQHDSA-N	573.731	3.516	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	102590194	VQSBYYICLNFOHY-SELCWUDQSA-N	560.382	3.721	30	40	KHEB	
N#CCn1c(CSc2nc3cc(-c4ccccc4)sc3c(=O)n2CCN2CCOCC2)nc2ccccc2c1=O	103119853	LHACIDKRDUIUKN-UHFFFAOYSA-N	570.700	3.983	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N5CCC[C@@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118919000	ZRFNLVFXMGHTOG-KZCWMGAUSA-N	581.754	3.903	30	40	KHEB	
COC(=O)[C@]12C(O)=C(C)C(=O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@H](C[C@]12C)OC4=O	253500720	JYWRCSAWBUAIFO-IVFQCPIRSA-N	500.588	3.833	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C	408957632	UBCCZLCADJPNGT-ABYXFGPGSA-N	606.636	3.523	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c(OC)c1	409301555	APFNZANVGKEWMZ-UHFFFAOYSA-N	532.391	3.951	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409336250	MYUFPTGLVLVFJS-ASSGYOTOSA-N	547.677	3.697	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)Nc1ccccc1F	409362849	SGCBEONERCDZCO-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409399958	MHUHDOMDUNLAQT-DHDCSXOGSA-N	634.164	3.933	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(C)=O)cc1	12462205	ZVYSCQBGMGQRIM-QHCPKHFHSA-N	523.533	3.751	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1	100222766	ZEBAHFWTDHSYJB-JNWJWRTLSA-N	533.650	3.946	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311186	APOBXOMRQAZCLG-HGMSKCIOSA-N	569.499	3.927	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OCC(=O)OC	408754062	IIERPOIIHYVQKR-LDADJPATSA-N	513.344	3.704	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1	408923200	PADLEDHZIDOXHP-QKSFETHESA-N	518.660	3.921	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2Cl)o1	408956006	RCFXWRGLXJJTOQ-SLIKLEJFSA-N	627.050	3.907	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)OC(C)C	409279851	IRHYXWIRUZHOCF-UHFFFAOYSA-N	501.381	3.746	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409332036	FSKUVROTSHVUTH-UHFFFAOYSA-N	637.285	3.902	30	40	KHEB	
CNC(=O)c1cc(NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)ccc1N(C)C	604405902	WUBUIOBALHNORA-SRGMZFCMSA-N	513.978	3.702	30	40	KHEB	biogenic
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Br)c(OCC)c(OCC)c1	16741053	AWQWKBPHBHEPIH-QBELJNMPSA-N	505.456	3.648	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1	32635391	IFXQXFZQEMGTMJ-HKKHXYRBSA-N	508.449	3.510	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc(I)c1OCc1ccc(F)cc1	150348821	WWNASYPKYFVYIQ-OCSSWDANSA-N	648.477	3.927	30	40	KHEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	217345471	WCZQHCTZWXAWQV-KRNUAGSSSA-N	747.886	3.547	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	408947954	JXTLFEMYBCAJCY-WTVUJOPASA-N	593.593	3.684	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cc(C(=O)O)cc(C(=O)O)c3)C[C@H]1C)C2=O	524731827	LYXYGCHKISKBSI-ZZDSUILFSA-N	501.875	3.672	30	40	KHEB	biogenic
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9273344	CFZAUJQJWZJFFZ-CJJGVWJISA-N	508.615	3.936	30	40	KHEB	
COc1ccc(CCNC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccn3)C2=O)cc1OC	102926665	CKAKWBHMMJVAQP-ZSUDGOGXSA-N	504.612	3.980	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1OCC	409374371	NSURGKJCWULNCZ-OQLLNIDSSA-N	522.295	3.510	30	40	KHEB	
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3s/c(=C\c4cn(CC(=O)NCc5ccco5)c5ccccc45)c(=O)n32)c(OC)c1	6237761	HASPQJJGSDBGGJ-AQXMYRKDSA-N	610.692	3.706	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OCC)C(C(=O)OCC)=C(C)N=2	8400348	MTUAJYDAXNGNOW-LBKCIFGTSA-N	504.608	3.762	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl	32634732	VAWZCMMULBEZQV-DNRSRTTPSA-N	508.449	3.510	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@@H](C)[C@@H](O[C@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	100898899	ALLWPCYJUTZQBK-VQJCRIHUSA-N	587.710	3.778	30	40	KHEB	in-vitro
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	102887992	SJKQZRABJSVNBU-MRJHHRETSA-N	564.572	3.812	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C)c3)c(OC)c2)C(=O)NC1=S	408903024	NYUYNYVWBSYUAR-LICLKQGHSA-N	548.402	4.000	30	40	KHEB	
C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2CCc3ccccc32)c1	3302108	BFUOJXPQLHMTNF-UHFFFAOYSA-N	506.580	3.823	30	40	KHEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2C[C@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	13689800	PENSHCSGJVNHFA-BBANTFMTSA-N	512.632	3.720	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)c(OCC)c2)cc1	16734422	FDLGQUBVADSXCG-AREMUKBSSA-N	522.598	3.656	30	40	KHEB	
C=CC(=C)CC[C@@]1(C)[C@H](C)[C@H](O)[C@H](O)[C@]23C(=C[C@@H](OC(=O)[C@@H](C)CC)C[C@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O	35464972	BEFBCLTWLOLKAQ-BLOUEGHXSA-N	534.646	3.586	30	40	KHEB	biogenic,in-vitro
COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692085	PUFHOZFBIZFLDO-DMJCCYTMSA-N	599.721	3.877	30	40	KHEB	biogenic
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(Br)cc1OC	409197552	INORQJQKSPDMMR-HYARGMPZSA-N	586.464	3.981	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	409406631	XZFDSASLJCCMOQ-UHFFFAOYSA-N	521.371	3.971	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](Cc3ccccc3)c3nc[nH]n3)C[C@H]1C)C2=O	604404165	KIUPUDIZMAXREF-UVVOCLOQSA-N	508.962	3.856	30	40	KHEB	biogenic
COC(=O)COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	1531114759	HUBHMLSOMNNBCY-ROTLSHHCSA-N	502.365	3.899	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O	70707987	FFCDTGWYWBXBEK-XEVLTBOBSA-N	638.802	3.900	30	40	KHEB	biogenic
CCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	102922549	LIKREAAFSLEKNN-QTEAAIINSA-N	569.080	3.870	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccccc1OC(C)C)C(C(=O)OCC)=C(C)N=2	111495486	OECSVBYUGAKFJV-FCYPAOMHSA-N	516.619	3.598	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408807165	CGNLXMMONYEPRM-FVIVVMBBSA-N	537.037	3.862	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC=C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408852881	WWVFKSRDHJYFAJ-MBXGISOLSA-N	516.619	3.928	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OCC)c(OCC)c1	408947653	JLFXBYOTKGDUTC-FZBVERTKSA-N	635.512	3.767	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br	409088857	KTDMOUOEBGLHLJ-YXDQGSNCSA-N	612.502	3.870	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	1531144749	FAJOZXINXVVENV-MWYAZZEHSA-N	581.221	3.874	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)OC	1531350871	BWZBOZILCOOMPA-LFWZTCNZSA-N	517.336	3.842	30	40	KHEB	
Cn1c(=O)c2c(nc(N/N=C/C(Br)=C/c3ccccc3)n2Cc2ccccc2Cl)n(C)c1=O	2286741	FTRBXVJQSLIVGG-IZHUBRMMSA-N	527.810	3.969	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(Cl)cc1Cl	8856896	AYPDXHJXIOOIMT-MUFRIFMGSA-N	588.452	3.525	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1OC	8922786	IQGSWJIVDSDLAU-JBCNATCCSA-N	503.393	3.840	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	9233357	PLUGGPQQWXLMLX-NHFXJNLRSA-N	503.621	3.549	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2cccc(OC)c2OC)nc1C	98046566	LIBHOQRHXRWPBT-FQEVSTJZSA-N	552.561	3.809	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(NC(C)=O)cc4)c(=O)n32)cc1OCC	101310665	SRBUGFVPXWAUOZ-QTTRZTASSA-N	561.660	3.720	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)=C(O)C(=O)N2Cc2cccnc2)c1	101337861	OLUIVARSDPRMFW-SANMLTNESA-N	563.632	3.662	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2cccc(OC)c2)[C@H]1c1cc(OC)c(OC)c(OC)c1	102862175	CDMJNCBPGPQGHQ-SBXHHDGASA-N	512.603	3.875	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118918662	UOYVQDADFDNDIO-QXVWUUEHSA-N	593.677	3.897	30	40	KHEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	169711112	UFWOLUGMQPOSNH-FSEXZHDUSA-N	502.567	3.678	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1	408724100	FFLAYGZBBOCTAR-TURZUDJPSA-N	503.607	3.732	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408994097	FRCCWNYDYWHAPX-GVMLUORFSA-N	564.660	3.648	30	40	KHEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C/c3cc(I)cc(I)c3OCC#N)c2=O)=N1	409033489	LLLFKSYVWLGWQK-SRKIZSPNSA-N	711.319	3.910	30	40	KHEB	
CSCC[C@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1nc2ccccc2c(=O)n1CC#N	3431313	QEBSAQXTZVVGJF-QFIPXVFZSA-N	506.628	3.812	30	40	KHEB	
CCOc1c(Br)cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	9497387	KTIJPUFOIAPUGE-NRFANRHFSA-N	505.409	3.683	30	40	KHEB	
N#C/C(C(=O)Nc1cccc(Cl)c1)=c1\s/c(=C/c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	12273796	DUXVBMDIXJMESV-RCHMQECCSA-N	502.939	3.602	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102488845	SGKUPVMMFKYDAJ-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCOC)cc1OCC	102557185	DNOMOQFOERCRAX-NPJIAGGLSA-N	509.555	3.880	30	40	KHEB	
CCCCCn1/c(=N\C(=O)c2cc(OC)c(OC)c(OC)c2)c(C#N)cc2c(=O)n3cccc(C)c3nc21	102919426	GEOIFDQPEZFFDP-GDWJVWIDSA-N	515.570	3.786	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc(C(=O)O)c3)cc2Br)C(=O)NC1=S	408903418	XMHGXJXMTYCNSS-CXUHLZMHSA-N	531.384	3.548	30	40	KHEB	
CCOC(=O)c1ccc(COc2c(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cccc2OC)cc1	408947693	JLUAPFBKLMNYJF-VJFMJDQPSA-N	676.723	3.971	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	409087277	BYLHBFDICWMHPF-QWYUUOJISA-N	535.625	3.895	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(OCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1	409408093	PEMCZIPXAPHGOG-LATRNWQMSA-N	540.326	3.806	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@@H]3c1ccc(O)cc1)C2=O	1547139670	XMGBKLQNIDTMQI-QVBQWYRXSA-N	550.955	3.575	30	40	KHEB	
O=C1C[C@H](N(Cc2ccc(F)cc2)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1c1nccs1	2296366	BDTYLVCMLOWOHZ-NSHDSACASA-N	501.355	3.776	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1C	9993801	IJVKJKBWXASQSJ-AREMUKBSSA-N	507.631	3.760	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	97947677	CIVMPZHCYVYWTJ-YJADQXIJSA-N	553.434	3.652	30	40	KHEB	
C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	101315215	ZLBPBCOJRXMLMY-CJJGVWJISA-N	506.599	3.794	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408826080	SQMLCDWWLLFSEH-LWUPDDLQSA-N	611.514	3.980	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409171073	YQOPDWFTQDSXAU-CKDOOVRJSA-N	523.611	3.723	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br)Nc1ccccc1F	409353675	PJMOXADCHHIXCF-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
C[C@H](CCCCCCCCC/C=C/C[C@H](O)CCC[C@H](O)CCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C[C@@H](C)/C(O)=C1\C(=O)[C@@H]2C[C@@H](O)CN2C1=O	2048392539	MGYSOSIDALEBDU-CAGBRXCHSA-N	770.014	3.732	30	40	KHEB	biogenic
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccncc2)cc(Br)c1O	102595653	WWKDOCGGJYPFCF-HOGKFDNTSA-N	553.365	3.951	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Br)c1	409334898	NMOTZIVKEDLQBV-UHFFFAOYSA-N	522.197	3.620	30	40	KHEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c2O/C(=C/N2CCOCC2)C3=O)cc1OC	1081803931	SYCFQYRAHUOANU-UDIPQKBFSA-N	509.555	3.799	30	40	KHEB	
C=C(CC)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C	2048392535	KNSVMXQDQYZONN-LAMDOWTQSA-N	788.029	3.734	30	40	KHEB	biogenic
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1	2049336	WWJUWHPRXXAFSL-CMISJSSVSA-N	562.644	3.687	30	40	KHEB	
CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@H]2O[C@@H]2C1=O	100079815	TWWQHCKLTXDWBD-KPKFUCBOSA-N	550.652	3.704	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972770	CCHGSTBWXRSVEP-LRWZUSMTSA-N	508.419	3.653	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	408596989	XJLANESFZXZANR-QGZVFWFLSA-N	523.615	3.871	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1	408941411	CWIIITVISJQQEA-OMFMFKAISA-N	627.050	3.907	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)OC	409280873	LGXSNBIRUGCVBP-UHFFFAOYSA-N	508.756	3.817	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1cccc([N+](=O)[O-])c1	409404038	BMVMKZQOQCUKMH-WZBLMQSHSA-N	541.314	3.986	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccc(F)c1	409409176	TZGNXZWPCOWGAB-GKHNXXNSSA-N	512.335	3.747	30	40	KHEB	
C/C=C(/C)C(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@@]32CC[C@H]3C[C@@H](O[C@@H]4C[C@H](OC)[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](OC)[C@@H]5O)[C@H](C)O4)CC[C@]3(C)[C@H]12	1772588274	OHDJGUWKOIBIKY-LSNJVHLNSA-N	792.960	3.941	30	40	KHEB	
COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	12296292	HNVKQHIRCIHFPJ-IYHACHTASA-N	514.663	3.806	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@@H](O)c5cccc([N+](=O)[O-])c5)CC[C@]4(C)[C@H]3CC[C@@]21C	118921224	UOYVQDADFDNDIO-SAUMXFKASA-N	593.677	3.897	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1Br	408551182	MAJTVBUXIGPRQU-XNTDXEJSSA-N	528.222	3.882	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(NC(C)=O)cc2)c1C	408959392	ZMIBMTLPNDUPPV-QUOQSOQVSA-N	618.691	3.573	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1Oc1ccc([N+](=O)[O-])cn1	409406392	QJNFKXXQZTVYSW-HKKFXGGESA-N	513.304	3.694	30	40	KHEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCc2ccccc2)CC1	9347956	NFIQNUPFRFYQBY-HSZRJFAPSA-N	506.610	3.931	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)cc4O)c(=O)n32)cc1	408849993	CLTNLMQLAFAUHJ-DBXPASCUSA-N	547.677	3.915	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OC)c(Cl)c1	408951825	NLVXBPJXDQWPSX-WRWQHVCMSA-N	567.426	3.523	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)cc1	408952276	NWRICNMQALLABU-VYHQXTQGSA-N	618.643	3.515	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409050687	YNOTYGYVEPUECW-FSFYKJEYSA-N	714.591	3.812	30	40	KHEB	
COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1	8694740	XWFYCMLBBAODQW-WPWMEQJKSA-N	515.530	3.719	30	40	KHEB	
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Br)cc(C)cc1Br	9157976	JJGBYEMFTQKQDO-FNLIHQSHSA-N	510.273	3.922	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C	13751356	FOJGBRBIZZOAES-QHCPKHFHSA-N	530.021	3.762	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)C(=O)NC1=S	408903802	ZLUNUOBUBREQET-RQZCQDPDSA-N	559.385	3.563	30	40	KHEB	
COC(=O)C[C@H](c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)ccc2c1O/C(=C/N1CCOCC1)C2=O	1081803929	SRHRXGLISSRKQB-SYVPYPDPSA-N	519.506	3.794	30	40	KHEB	
COC(=O)[C@](NC(C)=O)(Nc1nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2s1)C(F)(F)F	2318596	ISYIXABXAGNFTK-ZDUSSCGKSA-N	513.338	3.588	30	40	KHEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2Cc1ccccc1Cl	6444776	YCSGEPMDAOWKBH-KTRUABRBSA-N	513.783	3.959	30	40	KHEB	
O=C1C(=C2N[C@@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	100326773	FVOXFTHRAPWGQI-SBHAEUEKSA-N	581.938	3.840	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	102797799	WFZJFGDVRJRRGJ-UHFFFAOYSA-N	553.641	3.709	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C(C)=O)cc2)o1	408952048	NTIUVBAPDAUWIW-RCGXBEDCSA-N	576.606	3.670	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc2c(c1)OCO2	408956575	RMYSYIBUJLEBCV-BPFFVQPTSA-N	662.696	3.914	30	40	KHEB	
O=C(COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409341626	FRWBOSFBVVCZPD-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@H]2CC(=O)[C@@]3(C)[C@@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]534)[C@]12C	1529051566	KPDOJFFZKAUIOE-MCPDWXHTSA-N	514.571	3.690	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(\O)c2cc(C)n(-c3cc(S(=O)(=O)N4CCOCC4)ccc3N3CCCC3)c2C)cc1	8670965	MLYPFNIVZTYTNC-UHFFFAOYSA-N	586.736	3.717	30	40	KHEB	
C/C(=C1/C(=O)C[C@@H]2[C@H]1C2(C)C)N1CCOCCOCCN(/C(C)=C2\C(=O)C[C@@H]3[C@H]2C3(C)C)CCOCC1	70670182	DJFXXLPKTNJYMC-RCIGJKPLSA-N	514.707	3.692	30	40	KHEB	biogenic
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)Nc1ccccc1)=C(C)N=2	97959671	GRXCDHRQKDALGS-QVOHLBINSA-N	535.625	3.895	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102881452	LAIIDDNCAXMYKK-NPJIAGGLSA-N	506.555	3.594	30	40	KHEB	
CCCCNS(=O)(=O)c1ccc(NC(=O)COc2ccc(C#N)cc2)c(NC(=O)COc2ccc(C#N)cc2)c1	102930662	CWGKDQYRTWMQCL-UHFFFAOYSA-N	561.620	3.543	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O[C@@H](C)C(=O)O	409305237	MINJJWOKNNOEJK-JTQLQIEISA-N	586.180	3.815	30	40	KHEB	
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C	1543330208	NBWASFCRCRXRKF-UCRKUYBXSA-N	884.070	3.974	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	102881334	JYVJOTXMMAOSFR-HOGKFDNTSA-N	509.404	3.927	30	40	KHEB	
CN=c1nc(N/N=C/c2c(Br)cc(Br)c(O)c2Br)[nH]c(=Nc2ccccc2)[nH]1	408735116	JPDGRRULNJNQRU-GZIVZEMBSA-N	572.059	3.940	30	40	KHEB	
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1Br	408868270	PFGSDHKUPJDSCC-DJKKODMXSA-N	508.188	3.550	30	40	KHEB	
COc1ccc(Nc2nc(=NCc3ccco3)nc(N/N=C/c3cc(OC)c(OC(C)=O)c(OC)c3)[nH]2)cc1	408977527	WLDTYIVNNBVNGX-CCVNUDIWSA-N	533.545	3.639	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034252	NIIRYAKWDIOQOG-WCDDXEHASA-N	660.532	3.958	30	40	KHEB	
COc1ccccc1OCCN(C)C(=O)c1csc(Nc2cc([C@@H]3CCCN(CC#N)C3)nc(C)n2)n1	585294995	XNCIXKLRBOAMEU-LJQANCHMSA-N	521.647	3.848	30	40	KHEB	
O=C(C1=C(O)C(=O)N(Cc2ccncc2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105750	GLROGWQGWYOGQD-XMMPIXPASA-N	521.570	3.784	30	40	KHEB	
O=S(=O)(c1ccc(/N=c2/scc(-c3ccco3)n2/N=C/c2ccc3c(c2)OCO3)cc1)N1CCOCC1	3285519	MHDZLBKSBFQGMF-CATZNRJLSA-N	538.607	3.674	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	34828260	JCFYTPIVTBUZPV-HXUWFJFHSA-N	516.023	3.629	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21	100909700	ZKBMXJNLYICXJG-BVKCHYSWSA-N	515.657	3.827	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN(C)C)cc1OCC	102624140	LFXUWQNTFHPYFW-NPJIAGGLSA-N	510.587	3.629	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1I	409371671	FXWVKYCYJMUGRM-NTUHNPAUSA-N	604.138	3.716	30	40	KHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	14359177	XSAFGGIPCXNUIV-CYSRKNPXSA-N	516.023	3.793	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OCC=C)cc2)cc1	20234422	JXVCBTIUAAILQZ-SANMLTNESA-N	504.583	3.727	30	40	KHEB	
CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	97969238	KWEOYTVOHXYSCO-QUTFRIDHSA-N	560.473	3.880	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408826508	JORCQIROMXLCOD-AQIZGWBQSA-N	581.488	3.890	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)C(=O)NC1=S	408901635	GXWCAGGBUHZMBL-GZTJUZNOSA-N	514.401	3.588	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1I	409065389	LIISNSWYUCEDLF-ITTMYVLYSA-N	597.168	3.506	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NC2CCN(S(C)(=O)=O)CC2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547211728	UZWHUHBVBOWESE-OIESYPEGSA-N	691.155	3.535	30	40	KHEB	biogenic
N#Cc1c(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)sc2c1CCCCC2	2638871	LHVZLMPXSSSKEC-UHFFFAOYSA-N	513.597	3.756	30	40	KHEB	
CC(C)(C)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1	16750633	YKKJJRWLNHZKNS-RUZDIDTESA-N	506.599	3.666	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1F	408948449	KHALDXKOZOSRNW-SPTQHHDASA-N	622.650	3.934	30	40	KHEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c1	409106851	PPZGLHGHGXLBDT-INZJWMLVSA-N	517.651	3.677	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(-c4n[nH]c(Cn5cncn5)n4)c3)C[C@H]1C)C2=O	604405041	OXTBUKNMKQKONO-ASHKIFAZSA-N	561.986	3.701	30	40	KHEB	biogenic
CCOc1ccccc1OS(=O)(=O)c1cccc(C(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)c1	13113139	GNIIBBAUIQVPRF-SFHVURJKSA-N	500.554	3.651	30	40	KHEB	
Cc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20133997	MWWNERRGYCUQAZ-AREMUKBSSA-N	500.599	3.790	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@]23C(=O)N(CCC)c2ccccc23)cc1	20358015	HLDGJBLKYFGTFH-LJAQVGFWSA-N	505.615	3.916	30	40	KHEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	32506490	VJFZDEFTRQCXHE-JLBSRVSVSA-N	501.374	3.571	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21	33411928	YKTMBAYIUBTCSS-YIBWHORKSA-N	508.556	3.956	30	40	KHEB	
Cc1ccc(C)c(Nc2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)nc(N3CCOCC3)n2)c1	98001245	FUVWVPXWBWMBNY-WYMPLXKRSA-N	543.382	3.891	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(C)C)cc(Br)c1O	102881628	MUDLMOQOFJLZEE-CTVAMRBASA-N	545.430	3.860	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C/c4c(C)n(CC#N)c5ccccc45)c(=O)n32)cc1OCC	408949924	SWMNVVFBNHYRQZ-APDQFWHYSA-N	556.644	3.602	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OC)c(Br)c1	408958835	WXHWXQGTVKDVDZ-NEUFFVIJSA-N	656.328	3.741	30	40	KHEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	1570003505	YPMHCASPTUZHRG-XAMSOLDESA-N	502.991	3.623	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	8407450	JXEBNZCYFCQFPT-NLZIUFDSSA-N	646.503	3.985	30	40	KHEB	
C=CCOc1ccc(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	9259352	BHSCRSNXEIVQSE-RAXLEYEMSA-N	508.312	3.826	30	40	KHEB	
COc1cc2ccccc2cc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	12542172	CIBJNQWERBPXQI-UHFFFAOYSA-N	509.584	3.895	30	40	KHEB	
CCC(=O)O[C@]1(C(=O)COC(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	38336700	DUDHWBQNKRZOEW-JLWJLQCMSA-N	507.023	3.697	30	40	KHEB	in-vitro
COc1ccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	97954551	RXWPTWGOEOJVMK-RUZDIDTESA-N	536.581	3.759	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97956981	NOFNZASNKBBXCH-SANMLTNESA-N	572.630	3.939	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	108252752	QHEZMBJABUZBAO-JOCHJYFZSA-N	509.632	3.790	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@H](C)[C@H]1O	263598479	HWZKXYATXCLZAG-ALNWBLEUSA-N	811.878	3.675	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	408947956	JXUBUHDZXWOZHY-DBNGTPQOSA-N	619.631	3.694	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	409337064	WIKFYMZJQGGKOW-UHFFFAOYSA-N	533.335	3.764	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)c(OC)c1	524729593	ZUEQNXBQSLWOJV-MZTWVUCYSA-N	527.957	3.855	30	40	KHEB	biogenic
CCN(CC)c1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(C)=O)=C(C)N=3)c(OC)c1	1024826	ULTGCQWKOSKWFU-LXYLXTGBSA-N	535.666	3.696	30	40	KHEB	
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Br)c(OCC)c(OCC)c1	16741051	AWQWKBPHBHEPIH-RKJYKYFPSA-N	505.456	3.648	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311118	ZHQFPVZHHZHJTI-UVIWCIPMSA-N	542.001	3.875	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)c1C	102527849	XFWQAQWGUITCRY-ASBZNUFUSA-N	518.408	3.554	30	40	KHEB	
COc1cccc(C/N=C/[C@]23CC[C@@H](O)C[C@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC	118920371	CXVOPJQBVVUOTC-AVXDQVDWSA-N	553.696	3.988	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C	263596227	FKKVFHDDYXJFFL-DTJXGFOMSA-N	808.926	3.993	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(I)c(OCC(=O)O)c(OC)c1	408842161	NAEYWHIZKDJFBK-HXUWFJFHSA-N	575.355	3.895	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408951200	MWKSSDJDEFPUMZ-IFFKDRNLSA-N	680.350	3.744	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	408953110	ONIBBOLBDXLADT-CECCWNFLSA-N	613.023	3.819	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1	408957586	TYSLOPPRDINHFI-LYBDBYGXSA-N	593.593	3.684	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	408989403	UFDJHLNLMBUBPP-ZUXOAJPSSA-N	580.662	3.965	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408990979	YOQYXAXHPOJRSD-OQTDNQPYSA-N	550.636	3.956	30	40	KHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2cccc(OS(=O)(=O)c3ccccc3)c2)C2=C1CCCC2=O	409076172	ZAQRWDQCBPGJPV-UHFFFAOYSA-N	507.564	3.952	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4cccc(OCC#N)c4)c(=O)n32)cc1	409080286	MSCVDTIFEWYUOS-XKGHIZKOSA-N	536.613	3.785	30	40	KHEB	
COc1c(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N(C)C)n2)cc(Br)cc1[N+](=O)[O-]	409333282	OAYLBMXKVNEGQG-LSHDLFTRSA-N	505.308	3.946	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	1531325243	COCMJTFVOFGAOX-VSWHYLHOSA-N	527.419	3.792	30	40	KHEB	
CC1=C[C@@H]2[C@H](O)[C@H](O)CC[C@@H]2[C@](C)(C(=O)C2=C(O)CNC2=O)[C@@H]1CC[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)/C=C/C[C@H](O)/C(C)=C/C[C@H](O)C[C@H]1CCCN1C(=N)N	257383917	BCOQUXPMOLQABB-YFSPALPPSA-N	855.127	3.608	30	40	KHEB	biogenic,in-vitro
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408812847	UAHXXUMEVNYZQA-CVGPFBNFSA-N	585.451	3.721	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1OCC	409043067	ZFQZWGUJINICBD-KOBOZNMDSA-N	650.750	3.885	30	40	KHEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc(Br)cc1OC	409206707	VYZICPQRVJEBCX-PXLXIMEGSA-N	570.465	3.855	30	40	KHEB	
COc1cc([C@@H](CC(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)c2oc(C)cc(=O)c2O)ccc1O	604404663	ITXYJWGKSMXCOK-HSZRJFAPSA-N	517.582	3.543	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3cccc(C(=O)NCCCC(=O)O)c3)C[C@H]1C)C2=O	604405207	MZJGFUGIZOGNKU-ASHKIFAZSA-N	542.972	3.871	30	40	KHEB	biogenic
CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	1531303513	VWVRINRYJGVFSG-LGXUHMPSSA-N	546.378	3.726	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	8827000	HXUMJEULVCNLHU-RUZDIDTESA-N	502.615	3.985	30	40	KHEB	
COC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	70697284	UCEHSTVERPUINM-XOTAGTGESA-N	539.673	3.834	30	40	KHEB	biogenic
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c2C)cc1	102983713	QRGKKZMUSVHGOP-WPWMEQJKSA-N	555.613	3.646	30	40	KHEB	
Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)cc2c1C(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(S(=O)(=O)O)=C2	161247485	KCIOIKRDELMKEZ-JRFYHEHWSA-N	617.534	3.640	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(C)cc1	408835894	YSGDVSBMGTYKMY-XOYGFPHKSA-N	538.025	3.671	30	40	KHEB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(N2CCOCC2)cc1	408960469	FZLMAKUYBRGELE-BOJSJVFISA-N	559.692	3.961	30	40	KHEB	
COC(=O)c1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1	1547139037	ZGWNJKVXWUJOGQ-OTXITUIHSA-N	592.992	3.656	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	20134257	PNILKJFSCOSDJU-HXUWFJFHSA-N	503.621	3.706	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(I)c1OCc1ccccc1C#N	214308724	MKRDQKBPGUPQSY-CIAFOILYSA-N	619.437	3.646	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1C#N	408957325	SRYGBXRLUQBTTF-KDZYBDTBSA-N	599.644	3.658	30	40	KHEB	
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1	8427255	YSNPCMFNCVYWKI-GCMSVZMUSA-N	513.511	3.942	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccccc4OC)c(=O)n32)cc1OCC	100306389	YCVZUJTXDMWTDG-FCYPAOMHSA-N	534.634	3.770	30	40	KHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)c1	102932413	ZNLHCJVFRZACFT-HOGKFDNTSA-N	515.404	3.602	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	408957941	UUTJXVLYCBATSB-NLOQQICJSA-N	619.631	3.694	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1OC	409040077	HGYMDAZWELHEOL-IVNHJSRESA-N	518.635	3.934	30	40	KHEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(OCC)c1OCC(=O)O	409070091	KNLDGVHEBDVACD-UHFFFAOYSA-N	509.555	3.775	30	40	KHEB	
COc1ccc2c(c1)[C@H](CCNC1=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C1)C(=O)N2	604405164	LFTFALWXQZAAHC-HFAJPBBRSA-N	526.973	3.888	30	40	KHEB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	685302	XXMCIKYOKGFHNH-MFCBUNOESA-N	555.612	3.947	30	40	KHEB	
CCOC(=O)[C@H](C#N)[C@@H](c1ccc(OC)cc1)N1CCN([C@@H](c2ccc(OC)cc2)[C@@H](C#N)C(=O)OCC)CC1	22584733	CCXFGEVSCVZDDA-HPQIJTKRSA-N	548.640	3.510	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1Br	100618795	FBVDHMOZAJZAAW-IZBTWGKQSA-N	583.460	3.854	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN(C)C)cc(OC)c1OC	102504984	LNPLYVIHCQPFDL-SBXHHDGASA-N	512.603	3.791	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1	106281681	ZVNJQCZUQHHUSW-UHFFFAOYSA-N	531.392	3.796	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Br)ccc2OC)C(C(=O)OC(C)C)=C(C)N=3)cc1	408958660	WHESFUXZSRTVIZ-CBYYHRJHSA-N	581.488	3.970	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)C(=O)O)c([N+](=O)[O-])c1	409321894	HWWWBVWYXYQFHZ-LBPRGKRZSA-N	503.309	3.754	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160789	KXFYBUCZMJRMMH-SLQAJWMNSA-N	518.566	3.516	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309611	SMEGQQIPGZRGHD-UXXJNNTFSA-N	551.637	3.702	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	102962518	MMWHCMLLQZKBOL-FJOMVMCCSA-N	584.651	3.965	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	251292818	XDDUTOXDQMEBNQ-VSCFODCLSA-N	529.684	3.732	30	40	KHEB	
CCC(=O)O[C@@H]1/C=C\C=C/C[C@H](C)OC(=O)C[C@H](OC(C)=O)[C@H](OC)[C@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3C[C@](C)(O)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H]1C	255990954	NVBREHSOJSEKBQ-RSSBLTIJSA-N	884.070	3.974	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O	408806283	IOGONVPMDCNLBE-LFIBNONCSA-N	504.134	3.890	30	40	KHEB	
C=CCOc1ccc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408958751	WPODCLZFORZQPA-DTKWVCNXSA-N	603.470	3.534	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)O	409283141	QFCJJOMCRDLOGM-UHFFFAOYSA-N	518.364	3.819	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1cccc(C(=O)O)c1	409408291	XIRBJVFLJMNWFU-YKTUVVHCSA-N	525.355	3.876	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	1531326859	WSZMVPVHNTXAOR-LQKURTRISA-N	557.445	3.630	30	40	KHEB	
N#CCCN(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCCCC3)c2)o1)c1ccccc1	3222816	QYTDLMXBSNFHBX-UHFFFAOYSA-N	511.629	3.950	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102514826	LQWSTLZAOATADQ-ZLYDLHQSSA-N	536.625	3.561	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(OC)c(OC)c2)nc1C	102929112	BUQVBYMFXDADEU-GROYHEBESA-N	500.554	3.943	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	408943554	FWBDCEAYCZOCIG-XNEOADJKSA-N	619.631	3.694	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OCC)c(OCC)c1	408947657	JLFXBYOTKGDUTC-ZSGIBSASSA-N	635.512	3.767	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc(I)c1OCC(=O)O	408968017	YPDODBWGVOKQAB-CXUHLZMHSA-N	524.336	3.963	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	2797442	QTMLZZWDDHYKCB-LWUPDDLQSA-N	534.634	3.640	30	40	KHEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OCC)cc21	100230767	LBCRDIKURWARII-MXXBPKCLSA-N	583.732	3.797	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)N[C@@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118920747	OHPFWUCPFOYCAG-OKGSJCKASA-N	601.810	3.716	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408830611	OMVMPKAQSBBXGW-OWXSRONMSA-N	518.635	3.940	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O	408928620	FWVAYCHKOZLCAY-IWQUJPBHSA-N	562.442	3.992	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	409335816	YOIHZEWMIFSHID-LBPRGKRZSA-N	533.335	3.935	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1ccc3c(c1)OCCO3)C2=O	524729152	GHJGFCZZGMAJFN-DARGTVEUSA-N	525.941	3.609	30	40	KHEB	biogenic
CN(c1ncc(C(F)(F)F)cc1Cl)n1cc(C#N)c(=O)n(CCOc2cccc(C(F)(F)F)c2)c1=O	3116911	LDHAGAQHRWONSA-UHFFFAOYSA-N	533.816	3.946	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9066778	BSOXXMSGCFGBOH-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
Cc1ccc(C)c(NC(=O)CSc2nnc(-c3cc[n+](CC(=O)Nc4cc(C)ccc4C)cc3)n2N)c1	27752649	YDBFUYIJPPPXDF-UHFFFAOYSA-O	516.651	3.550	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100065771	CIUSXDVJWDTTOZ-JDCXBEBJSA-N	616.477	3.976	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1OC	100342953	ZLTGOLWAUAEXPG-DJKKODMXSA-N	592.367	3.716	30	40	KHEB	
N#C/C(C(=O)NCc1ccccc1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	100989144	XEWQVDNADJYDNJ-RDXJAXKBSA-N	548.580	3.887	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312243	PSUMEJPDMUODHC-ZWTLYLSISA-N	515.838	3.783	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408923067	OUDGPLIJMNGYBU-WHNPURCTSA-N	546.645	3.608	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(=O)Nc1ccc(C)cc1	409405485	NYUKWYOCWWUGRY-FLBGIQCYSA-N	538.398	3.925	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531319223	GYUYYJICEPLXLF-KXVDBBMMSA-N	602.442	3.709	30	40	KHEB	
CCOc1cc(/C=N/NC(N)=S)c(Br)c(Br)c1OCC(=O)Nc1ccccc1	2753867	UZTMXXAZJXUACS-LSFURLLWSA-N	530.242	3.795	30	40	KHEB	
C=CCn1c(SCC(=O)NCCc2ccccc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O	9474251	DOPOAFWGZZOHIW-UHFFFAOYSA-N	502.596	3.557	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319132	DAZNAAGYPNKDRS-SDMCOGSRSA-N	501.674	3.694	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1	102558038	JHAMTEKJSLDGDL-AYWGPLOBSA-N	514.644	3.693	30	40	KHEB	
NS(=O)(=O)c1ccc(-c2ccc(/C=N/Nc3ccc(S(=O)(=O)Nc4ccccc4)cc3[N+](=O)[O-])o2)cc1	102983484	OBHQGABQDHWLME-MFKUBSTISA-N	541.567	3.749	30	40	KHEB	
NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C/c3cc(Br)ccc3OCC(=O)NCCc3ccccc3)S2)cc1	103646777	BGWUPRFPGZTZAJ-HAHDFKILSA-N	615.531	3.726	30	40	KHEB	
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)S/C1=N/c1ccc(N2CCOCC2)cc1	408928413	AXWGCKSMBYFXAY-DMDNQVQLSA-N	532.416	3.983	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C([n+]2ccn(Cc3ccccc3)c2)C(=O)c2ccccc21	2301118	BTQZRQYXOOMQMR-UHFFFAOYSA-O	549.426	3.813	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccccc1OC	8399785	IFRAUXIOQAQQQD-GVMLUORFSA-N	525.586	3.939	30	40	KHEB	
CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(Br)cc(C)cc1Br	9160967	JJGBYEMFTQKQDO-CSYCWZJQSA-N	510.273	3.922	30	40	KHEB	
C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O	67913180	STOYMKJWHHPSDH-POMGFPKASA-N	520.619	3.879	30	40	KHEB	biogenic,in-vitro
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]23O)cc1OC	70692183	XSSDYVBLIAUMQJ-PJNMWOLVSA-N	553.696	3.988	30	40	KHEB	biogenic
Cc1ccnc(NS(=O)(=O)c2ccc(/N=C\C3C(=O)N(c4ccccc4)N(c4ccccc4)C3=O)cc2)n1	104194058	MCPHQNUQIUXVKY-MIXAMLLLSA-N	526.578	3.899	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	226816725	ARNZWYMUBUDRSP-KLCSEFQFSA-N	547.674	3.872	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408812852	UAHXXUMEVNYZQA-LJJBLSSYSA-N	585.451	3.721	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	409160190	DQYDQHPHGIIYJD-BMKXEDHMSA-N	584.588	3.939	30	40	KHEB	
COc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409319327	DOQNKOZLRFGUDR-UHFFFAOYSA-N	558.389	3.870	30	40	KHEB	
COc1cc([C@H](CC(=O)NCCCN2CCN(C)CC2)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547138918	ICEAEZLEALDWOD-OGAXGMFSSA-N	672.175	3.734	30	40	KHEB	biogenic
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OCC(C)C)=C(C)N=3)c1	2671895	XRRGPQKCABAHQE-ZJTZAHLKSA-N	576.671	3.933	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccccc3)cc2n(CC(=O)Nc2ccc(Br)cc2)c1=O	2690038	LSGUGCXWXKTHAS-UHFFFAOYSA-N	547.409	3.680	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2cc(Br)c(O)c(OC)c2)cc1	16735001	CLAHQOQIIIQVRO-HXUWFJFHSA-N	518.360	3.953	30	40	KHEB	
COc1ccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]32)cc1OC	70687710	WOQBIFKPOPOTNT-MFPVYTFOSA-N	542.717	3.755	30	40	KHEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)=C(O)C(=O)N2CCCOC)cc1	102584214	PNVMUMDZTGAOHY-RUZDIDTESA-N	542.654	3.897	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	8834997	GVHHUEQPTRMHFM-DEOSSOPVSA-N	506.990	3.745	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	97966960	TUDWJFPXOQOYEG-GYCJOSAFSA-N	587.467	3.787	30	40	KHEB	
CCOP(=O)(OCC)c1nc(/C=N/Nc2nc(-c3ccccc3)c(NC(C)=O)s2)oc1N1CCOCC1	102619164	WLZRLJMJYHFGAI-BUVRLJJBSA-N	548.562	3.931	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102925713	MJLGYFPJCWQNOV-NXLSWJSLSA-N	515.006	3.891	30	40	KHEB	
C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	118919092	YMUSWRDMHRSIMU-STRVMMOMSA-N	563.691	3.766	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2O)nnc1-c1cc(Br)ccc1O	408528709	GXXRKELIWFGOJS-UHFFFAOYSA-N	506.338	3.944	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)c(OC)c1)C(C(=O)OCC)=C(c1ccccc1)N=2	408989401	UFDJHLNLMBUBPP-LBLGWMPZSA-N	580.662	3.965	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCCCOC[C@H](O)[C@H](O)[C@@H](OC)CN(C(C)=O)C[C@H](C(C)C)[C@H]2c2cccc(OC)c2)nnc1-c1cccnc1	643913199	KIIYGNXQXJBOER-HYKYCYJKSA-N	724.925	3.865	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)OCC	1531291950	APMFCMDTDIGEIQ-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
CCOc1ccc(NC(=O)/C(CC(=O)c2c[n+]([O-])c3ccccc3[n+]2[O-])=N\OCCCc2ccccc2)cc1	5722133	AZLCZVMWAAIKJA-QLTSDVKISA-N	528.565	3.722	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	20309038	QTIUYBYTPYFZPI-QHCPKHFHSA-N	500.979	3.745	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	20609382	MYGMDXLQIZRDEE-QXJJSNKBSA-N	522.392	3.642	30	40	KHEB	
COc1c(F)c(F)c(C(=O)NC(=S)N2CCN(c3c(F)c(F)c(F)c(F)c3F)CC2)c(F)c1F	105303837	OZIAXTNZMKCDLY-UHFFFAOYSA-N	517.373	3.784	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1I	408855058	CXXBRDQZQGUZQT-RIYZIHGNSA-N	569.124	3.871	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)cc(OC)c1O	409012035	HEFCQNISKLALPK-CSJROMOCSA-N	578.687	3.655	30	40	KHEB	
CC1(C)CC(=O)C2=C(C1)N(C[C@@H]1CCCO1)C(=O)[C@]2(NS(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F	2394360	INWSNOREICHKAH-QKKBWIMNSA-N	520.957	3.584	30	40	KHEB	
CCOC(=O)[C@@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1	9310199	NIXXGFQZTJLSMY-XXQDRHBBSA-N	502.976	3.868	30	40	KHEB	
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c1	20219765	WKGXBIGUMHYYJW-NRFANRHFSA-N	503.393	3.996	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)ccc1OC	33834459	XQSQEUYGDKJYJS-XDCJIHQESA-N	503.617	3.613	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047970	QHCNDONKBGWJRX-WJOKGBTCSA-N	547.652	3.605	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1	102864708	XPDFWEGCDRGBHZ-CZNAVJSXSA-N	506.599	3.794	30	40	KHEB	
C=CCn1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)cc2OC)C(C(=O)OCC)=C(C)N=3)c2ccccc21	103550513	NOEZXPXEPFSGJD-SUAMDDGLSA-N	543.645	3.956	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(I)c1OCC	408958850	XCKTYIQXFQRPMY-IUEPJTOMSA-N	764.355	3.815	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409285939	YAEZBRNRCNCQAG-UHFFFAOYSA-N	592.834	3.964	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1c(OC)ccc2ccccc12	408925424	KSFHWTSMMRBMQP-ZEKHAJRLSA-N	539.613	3.862	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCC(C)C	408938460	AKSUHYRKJYMALW-AJIPUMCYSA-N	584.670	3.641	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(F)cc2)c1C	408958487	VZSMKFLKTBRWNV-UNNJPPRRSA-N	579.629	3.754	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408991072	YYQHCZKWBOOLJK-HRLSHZPLSA-N	550.636	3.956	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409065010	KDJJONKZVCFYTN-UHFFFAOYSA-N	595.386	3.651	30	40	KHEB	
COC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OCC#N)c(OC)c3)C2=O)ccc1Cl	409153505	DEQIBLSUFQSXRJ-GRSHGNNSSA-N	515.931	3.713	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(I)c1	409290393	LPGDSPUNBZLTAL-UHFFFAOYSA-N	569.197	3.633	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)OCCC)c1	409355567	COEZVKKIRKBIIU-UHFFFAOYSA-N	511.579	3.831	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(Br)c2)cc1OC	8922790	IQGSWJIVDSDLAU-MRJHHRETSA-N	503.393	3.840	30	40	KHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9009187	KEBVQONGZAONGR-XMMPIXPASA-N	509.559	3.540	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118921756	FWMWFDLLCADIPD-JZRAZGKESA-N	587.783	3.513	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cccc1OC	408784347	QNRJQXPOSJRLET-RBRLEXCSSA-N	565.651	3.903	30	40	KHEB	
C=CCOc1c(I)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OCC	409143002	MNONGIAYTBNMCK-KRWDZBQOSA-N	525.339	3.719	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409282715	HQTADDQLBAFRGU-SNVBAGLBSA-N	568.178	3.961	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409360864	OUQYMMBQBLVRPI-UHFFFAOYSA-N	507.890	3.872	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)Nc2ccc(F)cc2)c(OCC)c1	409372539	LPXAZQIZEMBCBM-BHGWPJFGSA-N	544.390	3.664	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1OC	409380284	BCFLRVQMDNSZIE-GZTJUZNOSA-N	546.386	3.706	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409386889	HEVOLWJNQWOTQT-HRNPCJQISA-N	553.665	3.900	30	40	KHEB	
CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@@]4(C)[C@@]5(C)c6[nH]c7ccccc7c6C[C@@H]5CC[C@]4(O)C2=CC(=O)[C@H]1O3	514288017	JXESDAACXDJROS-YSKBOUDESA-N	535.637	3.617	30	40	KHEB	biogenic,in-vitro
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O	1614981782	MNXGGTWKTCLFDT-BIWUMKKDSA-N	528.642	3.519	30	40	KHEB	biogenic
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	8399769	XXMCIKYOKGFHNH-CRCYZHLCSA-N	555.612	3.947	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1OC	102982380	XAUHXNNARKWGMV-ZMOGYAJESA-N	530.515	3.566	30	40	KHEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3nc(N)nc(O)c32)cc1O	1547138966	IQGWCURMNDKNPF-MPWIDKEBSA-N	580.981	3.584	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(c3ccccc3)=C2C(C)=O)c(Br)c(Br)c1OCC(N)=O	679883	JFPLXATYQLHHAA-FQEVSTJZSA-N	567.234	3.829	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1OCC	2121256	BUCUTPUXXUHYBI-FCKOQQNDSA-N	508.596	3.663	30	40	KHEB	
CCOCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3cccc(C)c3nc21	9209771	ITMNWUFTSBVVBO-QUPMIFSKSA-N	520.387	3.760	30	40	KHEB	
CCCCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	20288897	PUYQFVNONZLYOT-SANMLTNESA-N	522.598	3.547	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OCC(=O)OCC	103843941	DFEZHGGBVUMHHE-RQZCQDPDSA-N	557.353	3.515	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cccc1OC	408767286	FNQWKFMCEDCGGI-VVNKCDPRSA-N	627.513	3.599	30	40	KHEB	
COC(=O)COc1c(Br)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC	408792758	CLHWCDKPIYNYTP-OMUIKQHUSA-N	535.372	3.942	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OCC#N)c(Br)c1	408939348	BETREFQMKAHXTR-XZHODTPBSA-N	636.887	3.525	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408949081	LITSBWPCBUHFCH-ADODYWCFSA-N	591.448	3.526	30	40	KHEB	
CCOC(=O)[C@H](C#N)[C@H](c1ccc(OC)cc1)N1CCN([C@H](c2ccc(OC)cc2)[C@H](C#N)C(=O)OCC)CC1	22584729	CCXFGEVSCVZDDA-KXSOJQAOSA-N	548.640	3.510	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N\Nc2ccc(C(=O)O)cc2)cc1OCC	36622902	DWWGDVWLJKXRTF-JJFYIABZSA-N	512.300	3.776	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1cc(OC)c(O)c([N+](=O)[O-])c1	95201990	JQAGCCUVUJTOIP-PEBXRYMYSA-N	514.556	3.922	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102928872	MPEQUXAZDAIVLY-IUKMQXEJSA-N	521.017	3.978	30	40	KHEB	
CCC[C@@H](NC(=O)[C@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118934140	JLJKKFQQVJVIEC-DKYXUSPXSA-N	573.731	3.516	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1cc(Br)c(O)c(Br)c1	150384768	BJTRKJFHMIFBJO-QRVIBDJDSA-N	628.361	3.735	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(Br)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408934749	CWBXLOHWLQKGFL-RVEICJNFSA-N	642.528	3.879	30	40	KHEB	
C=CCOc1ccc2ccccc2c1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408952906	OHLQEVWNVNORPJ-BEBFARHPSA-N	574.634	3.925	30	40	KHEB	
COc1cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc(Cl)c1OCc1ccccc1C#N	409103754	FNEKVZRPOLKSRA-UHFFFAOYSA-N	628.132	3.924	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c(Cl)c1O[C@H](C)C(=O)O	409356310	MEGRWNKAMWIQGB-SNVBAGLBSA-N	510.728	3.651	30	40	KHEB	
C#CCOc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409358765	LSFICASUMCTECU-UHFFFAOYSA-N	507.138	3.530	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc([N+](=O)[O-])c1)C2=O	524730847	ZJFXLKJIXGFEEY-KPMDBSTASA-N	512.902	3.746	30	40	KHEB	biogenic
CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	5540439	XHHBYYJANYLRLB-ABZQKAAASA-N	577.011	3.665	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1	9353415	IIFDMAOMUUYXER-MRJHHRETSA-N	501.377	3.594	30	40	KHEB	
CCOc1cc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1	12643476	LCNQEXURBMKXNL-MZJWZYIUSA-N	510.538	3.662	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccc(F)cc1	408958540	WFZLSMUKCPSYPS-VWKYXUFQSA-N	622.650	3.934	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCC	408958851	XCKTYIQXFQRPMY-MRNXNEAZSA-N	764.355	3.815	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	409001011	ZSVGEEKJZQEYHL-ZMIGGIFCSA-N	534.634	3.640	30	40	KHEB	
C#CCOc1c(I)cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc1I	409097803	JKQHFCVHUWMDPP-DJKKODMXSA-N	548.078	3.657	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102878355	VMRSGNWCMRUIAF-FGEDTZIGSA-N	550.652	3.951	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](Cc5ccc(O)c(O)c5)C(=O)OC)CC[C@]4(C)[C@H]3CC[C@@]21C	118918709	BNCPOOPUSRHSRB-VHNGNSEESA-N	578.706	3.998	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408835132	MNOQQCJLOSFQHM-NLZIUFDSSA-N	537.037	3.781	30	40	KHEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)OCC)c(I)c2)C1=O	408916861	HLZZSHBJYRZXBE-MDWZMJQESA-N	597.168	3.507	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc(OC)c1OC	409206350	VCLWYIZYBOYMRF-KQWNVCNZSA-N	523.611	3.944	30	40	KHEB	
Cn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409343220	DFQYKOBOQYBXSY-UHFFFAOYSA-N	501.037	3.941	30	40	KHEB	
O=C(CCc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317826	VLDRQWYXZGBSPU-UGJKGHESSA-N	526.421	3.525	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)c2ccc(OC)c(OC)c2)s1	225827646	HWQQAAQMBOHJLO-UHFFFAOYSA-N	524.621	3.807	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1	409096898	GXUZHWIJSRIHCO-CSJROMOCSA-N	547.677	3.686	30	40	KHEB	
O=C1C=Cc2ccccc2C1=NNc1cc(S(=O)(=O)O)cc2c1C(=O)C(=NNc1ccc(S(=O)(=O)O)c3ccccc13)C(S(=O)(=O)O)=C2	606509915	SRNQZHFRTOVAGR-UHFFFAOYSA-N	708.708	3.638	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4)c(=O)n32)cc1OCC	100303510	GLUUFDJNWTUURZ-GTWFGUSFSA-N	534.634	3.770	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	102594691	GOSHHUMWJSUZEC-NHFXJNLRSA-N	527.426	3.702	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	118918900	CHCPHKIHFYDASB-FKNCCCLLSA-N	524.658	3.986	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1cccc(I)c1	408536351	RAHRABMLVOCDRV-CQSZACIVSA-N	512.101	3.655	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408798003	DGOWVKOBCKIMGY-LJJBLSSYSA-N	555.425	3.712	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	408947716	JNYGPVIVYHJYCJ-IGVOJETISA-N	613.023	3.819	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1OC	20189601	ZPKNFJBGWWWIMD-NRFANRHFSA-N	503.393	3.996	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193228	JBLYBNUPDZEBBE-HZAQMHFWSA-N	517.626	3.841	30	40	KHEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCc1ccccc1C#N	59139797	VDILGXWANCURLW-UHFFFAOYSA-N	514.401	3.897	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OC)c1OCC(=O)O	59302072	AWYRQJFEIVFRLU-OVCLIPMQSA-N	505.310	3.860	30	40	KHEB	
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(C#N)/C(O)=N/c1cccc(OC)c1	97981815	PSQOFPTYHUOKRU-HPJUBZKQSA-N	528.428	3.509	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc5c(c4)OCCO5)c(=O)n32)cc1OCC	100307185	FKCCWBZEWXPWFE-ZGOFBEGVSA-N	562.644	3.533	30	40	KHEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101310570	VZDZLOJQAIZGGR-PFFFQMPCSA-N	518.657	3.727	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408823303	DUGQNOCAJLOVLU-IGSWSUAKSA-N	612.502	3.870	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OC)c1	408938491	ANNMGJDNGTWLJV-GIDJDQATSA-N	682.512	3.608	30	40	KHEB	
C=CCOc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1OCC	409067898	ROZIVLJLOYYEAV-UHFFFAOYSA-N	611.540	3.537	30	40	KHEB	
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	5723155	QMQSVDQCFXTXAH-DYIKCSJPSA-N	546.641	3.998	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C	67910890	AEGZYCGXUREGSM-OYDOMDGHSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	106402576	MWNGGMNKGBIJPP-GOSISDBHSA-N	536.441	3.974	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408926531	UPSGYZWUEBJAGX-IGSWSUAKSA-N	517.010	3.930	30	40	KHEB	
Fc1ccc(COc2ccc(Cl)cc2/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	408971168	NHZOQSGNUZGUIB-STBIYBPSSA-N	527.000	3.967	30	40	KHEB	
C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c1=O	3052322	LJCRNNXILRURFT-UHFFFAOYSA-N	525.030	3.548	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9186644	CFZAUJQJWZJFFZ-CZNAVJSXSA-N	508.615	3.936	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	52429255	WKPWGQKGSOKKOO-JRCOSTCESA-N	692.206	3.534	30	40	KHEB	
CCOC(=O)[C@@](O)(c1ccc(NC(=O)N[C@@](OCC(F)(F)F)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F	98042934	JKSCGKQXAXPSKX-DLBZAZTESA-N	558.350	3.522	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310148	QIUXTPHOFBGPGM-BFNGYNHWSA-N	515.440	3.855	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	102880034	FLSAEHRKCCBVJV-MOBKVPTQSA-N	518.994	3.748	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(OC)c1	108083689	HHNDGOSLCNBUMV-ZRDIBKRKSA-N	523.615	3.550	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	208486642	HZUCZFRXDZXLQE-CVGPFBNFSA-N	541.000	3.611	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(F)ccc1C	408596477	PZIDFUCSJVHHDW-DHZHZOJOSA-N	525.606	3.989	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC=C)cc2)C(C(=O)OCC)=C(C)N=3)cc1	408852884	WWVFKSRDHJYFAJ-OKGRRGNVSA-N	516.619	3.928	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	408958865	XDNPDWQEQYIUTK-SQCTWOTDSA-N	680.627	3.824	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)cc1	408958921	XIYZEJLFFNNFSX-KDZYBDTBSA-N	599.644	3.658	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1OCC(=O)OCC	408989574	LHDBKHGALDFXNQ-JCMHNJIXSA-N	506.555	3.985	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408989991	VXPCRZFLRUWEOL-HRLSHZPLSA-N	550.636	3.956	30	40	KHEB	
Cc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2	409124320	AZVFZPRABURGLD-CIAFOILYSA-N	510.641	3.801	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cn1	409405881	PFOZUWHZROAKNX-WZBLMQSHSA-N	574.331	3.926	30	40	KHEB	
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)C(N2CCCCC2)=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H]1C)C4=O	1084203401	FJRHLFDKUVIZHO-SBHYAQEWSA-N	736.859	3.873	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3c(C)[nH]c(C(=O)OC)c3C)C(=O)C(=O)N2CCCN(CC)CC)cc1	9333817	ITDFHTKYSOWKQG-ZZIWUOEGSA-N	511.619	3.970	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1OCC	100669526	QOBYGTAFKIFXMB-QTTRZTASSA-N	564.660	3.779	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	101315663	OYURGRYVAWMKQJ-TUBZRUKKSA-N	520.938	3.919	30	40	KHEB	
O=C(C[C@H]1S/C(=N\c2ccccc2)NC1=O)Nc1ccc(C(=O)OCC(=O)c2ccc3c(c2)OCO3)cc1	113562026	XVRNTTOVBSVEJD-HSZRJFAPSA-N	531.546	3.703	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	118918105	KADKQPNGPQFIBZ-LDVBPXNBSA-N	500.636	3.573	30	40	KHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1)S(C)(=O)=O	408544587	HWVACZYWDOYSOS-UHFFFAOYSA-N	503.577	3.831	30	40	KHEB	
N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br	408856648	KZARXBOZLJLVLE-NTUHNPAUSA-N	523.112	3.919	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409101551	YYQHOGYWNHHGOA-WQRHYEAKSA-N	547.349	3.704	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409277089	YWPLRRJGVBXJGX-UHFFFAOYSA-N	533.335	3.598	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409291804	BYFNQDKUJUDZDP-UHFFFAOYSA-N	527.419	3.576	30	40	KHEB	
C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2c1=O	9434190	COJYPGSMHQZWHO-IBGZPJMESA-N	527.046	3.553	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N([C@H]3CCS(=O)(=O)C3)[C@H]2c2cccc(Br)c2)cc1	11914363	VHZFLRYAUNXHDM-PXNSSMCTSA-N	520.401	3.613	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	20228934	AGPFXFHEHGBNRT-SANMLTNESA-N	522.598	3.569	30	40	KHEB	
NC(=O)C(/N=N/c1ccccc1I)=N\Nc1ccccc1I	104226451	YMPYEIAUXDPIJS-UCUGPLMPSA-N	519.084	3.890	30	40	KHEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3cccc(C)c3C)c2=O)cc1	150466536	SPEMZOVPTLACOL-WIIBJNGYSA-N	656.786	3.619	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OCC(=O)N1CCOCC1	1531269808	KYERCSZIPSBEBC-HVAQTUQNSA-N	557.445	3.801	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(OC)c(OC)cc1OC	2806107	VNCYSQOIBUCSSL-ZGFCVWDJSA-N	533.643	3.622	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)=C(O)C(=O)N2CCOC)cc1	9328464	LBCIYQITZSDIHD-DEOSSOPVSA-N	528.627	3.507	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O	70708200	FPRYINMZQWLSPW-ASUYJLRBSA-N	638.802	3.900	30	40	KHEB	biogenic
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	98047214	ALMNWPHGBHBRFH-DEOSSOPVSA-N	557.625	3.774	30	40	KHEB	
CN1/C(=C/C(=O)COC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C(C)(C)c2ccccc21	103060538	OAWAJIKMQIXTAS-PCLIKHOPSA-N	511.644	3.575	30	40	KHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCC	408728672	RCQHTGOEQWSJBU-UKHOMDCVSA-N	506.340	3.620	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1cccs1	408770168	UGEZNSFZQLOHTH-DPWKNNTCSA-N	717.348	3.971	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408831269	QLSIBCQJZXSYLM-DLBLZJNESA-N	551.462	3.881	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3F)cc2Br)C(=O)NC1=S	408901739	BMMDOVYAIVWTLQ-OQLLNIDSSA-N	505.365	3.989	30	40	KHEB	
C/C=C(/C)C(=O)O[C@H]1C(C)=C2[C@@H]([C@@H]1OC(=O)CCCCCCC)[C@@](C)(OC(C)=O)C[C@H](OC(=O)CCC)[C@@]1(O)[C@H]2OC(=O)[C@@]1(C)O	158975224	IXFPJGBNCFXKPI-JSHVDALJSA-N	650.762	3.928	30	40	KHEB	in-vitro
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408819269	PPRYAXGJBQNUBL-CBYYHRJHSA-N	657.539	3.607	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc5c(cc4Br)OCO5)c(=O)n32)cc1	408844914	FRSUGZOCXZFRRO-DKOMQPSQSA-N	583.460	3.854	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408924364	IBDKTYWUYNFFMT-ZDQFFALBSA-N	567.063	3.871	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2C#N)c1	408944580	GUORPYILICMPEC-KDZYBDTBSA-N	599.644	3.658	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)O	409308817	YRHUCNDYFDOTKU-UHFFFAOYSA-N	509.700	3.629	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c([N+](=O)[O-])c1	409321039	GKEGVMJMEOUQIK-UHFFFAOYSA-N	547.362	3.852	30	40	KHEB	
COc1ccc(S(=O)(=O)N2C(=O)/C(=C3\S/C(=N\S(=O)(=O)c4ccc(C)cc4)N=C3O)c3ccccc32)cc1	1784777	XIIQGLQLEUYTKR-DQRAZIAOSA-N	569.642	3.898	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OC	9244361	JHCMADSLUGQTGS-NPJIAGGLSA-N	510.587	3.629	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1	101101235	YNBLEXPIAXTUJK-HOGKFDNTSA-N	511.372	3.949	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccc([N+](=O)[O-])cc1	408955863	QXSPXUGQNFPVCE-CXULKPBBSA-N	649.657	3.703	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)ccc1O[C@@H](C)C(=O)O	409017916	GKOMAQPGNXXJPG-JIJQMISHSA-N	525.627	3.873	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1	19938455	MYIGIOVLNRYFEU-SSOJOUAXSA-N	524.614	3.956	30	40	KHEB	
COc1cc(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OCC(N)=O	409297248	SUBMCXOQCBLHNG-UHFFFAOYSA-N	513.392	3.962	30	40	KHEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C\c2ccc(-c3ccc(F)cc3)o2)c(=O)n1-c1ccccc1	2231413	SKDWZGBZWJZSPB-SYVFJETJSA-N	511.534	3.711	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3ccccn3c2=O)SC1=S	9462518	HZGWUGGVRRHYCK-CAPFRKAQSA-N	507.616	3.547	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20230433	ZXGZAVMQHKAUDX-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33528961	YBJWDLPVDRIGFT-HXUWFJFHSA-N	516.023	3.629	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972794	CNXMIEXPUXPCKV-OVJLLXBISA-N	526.409	3.792	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OC)c(OC)cc1Br	408769279	MJQSLDOAGDRPHR-NFYDWNOTSA-N	642.528	3.879	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OCC	408920105	HEIGCDRNVPOTIA-FUFNRSNVSA-N	574.655	3.718	30	40	KHEB	
COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1OCC(N)=O	409336297	RKXGZQNJULXKKC-UHFFFAOYSA-N	513.392	3.962	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)/C(=C/NCCCc3nc(-c4ccco4)no3)C(=O)C[C@H]1C)C2=O	1547138368	JWRJGTZHTFNTAB-ZINBHQDNSA-N	541.944	3.598	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1	107968909	KTURYHVTZBUHDG-KRWDZBQOSA-N	524.603	3.840	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccccc1F	409406990	RXAAXEHINUAOIW-PCNTZYQVSA-N	603.388	3.988	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409407669	VFUIZQUNLPAYMW-INIZCTEOSA-N	502.483	3.803	30	40	KHEB	
O=S(=O)(N/N=C/c1ccccc1O)c1ccc(Oc2ccc(S(=O)(=O)N/N=C/c3ccccc3O)cc2)cc1	2895216	KILDZQSVIKHWGH-XUIWWLCJSA-N	566.617	3.515	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8837398	MSDBEYZEPNNMKD-NPJIAGGLSA-N	520.582	3.984	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	97957028	MOIORNQIIQXXPJ-RUZDIDTESA-N	558.603	3.549	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	101310370	RSCPUYHWBCGYLL-YFVVEFNMSA-N	548.636	3.727	30	40	KHEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101310569	VZDZLOJQAIZGGR-IIQCZNOZSA-N	518.657	3.727	30	40	KHEB	
C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cc2c(s1)CC[C@@H](C(C)(C)C)C2	103118818	ASZNKQREWBEHHW-GOEBONIOSA-N	542.731	3.687	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCc1ccccc1C#N	409405590	OSHZKRLLTUSNAJ-WWLNLUSPSA-N	553.356	3.891	30	40	KHEB	
C=C[C@H]1C[C@@]1(NC(=O)[C@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	669678956	XRWSZZJLZRKHHD-DZEDLJHYSA-N	748.299	3.854	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	685286	AZQCLFQFDPJGQV-RISWYLRJSA-N	525.586	3.939	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(=O)OC)cc2)c1C	9175345	LVXHTEWBLICHAL-QHCPKHFHSA-N	517.538	3.768	30	40	KHEB	
CCNC(=O)C[C@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O	9601465	CNZSEPRRUPRFEI-HMHYKHAESA-N	513.616	3.581	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccc(C)cc3)n(-c3ccc(C)cc3)c2=O)c1OC	12273826	QMVSOTVBRWVWPY-PWDHXOTMSA-N	511.603	3.675	30	40	KHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@@H](C)O[C@H](C)C2)c1	15911333	JVPZAHUFABPZLJ-QZTJIDSGSA-N	507.008	3.514	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl	32634361	BBSQFRKKWAQRQX-ANHMTHPGSA-N	508.449	3.510	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34828261	JCFYTPIVTBUZPV-FQEVSTJZSA-N	516.023	3.629	30	40	KHEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223162727	RKVHVBKRLNMNOY-NDEPHWFRSA-N	551.684	3.999	30	40	KHEB	
C#CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)ccc1OC	524731852	MOFOUZAUZZQMDK-KSIJVBBXSA-N	551.979	3.858	30	40	KHEB	biogenic
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)O	1531229574	CEOZEUHYYVZIKH-RPCHLKFKSA-N	503.309	3.926	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Br)c(O)c(OC)c4)c(=O)n32)cc1	2189737	XSPSCYYRIFVCFJ-CVGPFBNFSA-N	585.476	3.840	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	8858342	ZHDAFVAQLODRAI-VWLOTQADSA-N	524.614	3.793	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(CC)CC)cc3)=C(O)C(=O)N2CCOC)cc1	9328467	LBCIYQITZSDIHD-XMMPIXPASA-N	528.627	3.507	30	40	KHEB	
CC[C@H](Sc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N)C(=O)Nc1cc(C)on1	19848560	AOTWBHHBUWNTGD-SFHVURJKSA-N	508.560	3.906	30	40	KHEB	
CCOc1cc(C(=O)/N=c2\c(C#N)cc3c(=O)n4cccc(C)c4nc3n2C[C@@H]2CCCO2)cc(OCC)c1OCC	97965085	ACAKDQLLIHSNAS-QMFXTMFKSA-N	571.634	3.946	30	40	KHEB	
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2C)s/c1=C1\SC(=S)N(c2ccccc2)C1=O	100087882	DYTOQXCDFMGDTP-RSFSRFMPSA-N	525.702	3.585	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	100158247	IOBVHZGLYFJMRI-PZUNEJSGSA-N	539.588	3.837	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972768	CCHGSTBWXRSVEP-OLRQPGBRSA-N	508.419	3.653	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCCCCC2)cc1	101337309	VUTZHVQSWYRIET-HHHXNRCGSA-N	585.698	3.691	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cc1	102512249	DIQBYWWVSKGIOA-HOGKFDNTSA-N	515.404	3.602	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)N1CCOCC1	409285211	VRWLVBQJDXSJAZ-UHFFFAOYSA-N	563.836	3.639	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(C)cc(-c3ccc(Cl)cc3)c(C#N)c2=S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5955298	XDMIRMVSJOWBEF-UDEADWOUSA-N	591.038	3.974	30	40	KHEB	
O=C(Cc1ccccc1Cl)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317801	KMMIKCSWHXSBNX-ZWTLYLSISA-N	546.839	3.789	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1ccc(F)cc1	109016568	ORTVCMKFOIQEDY-WUXMJOGZSA-N	511.579	3.681	30	40	KHEB	
COC1(OC)CC2(CC(COS(=O)(=O)c3ccc(C)cc3)(COS(=O)(=O)c3ccc(C)cc3)C2)C1	110767563	QYMGRBFEIMSLPS-UHFFFAOYSA-N	524.657	3.964	30	40	KHEB	
COc1ccc2cc([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)c(=O)n(C)c2c1	524729955	PHMLJENVVDKMQE-FSCNSMQBSA-N	579.005	3.698	30	40	KHEB	biogenic
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	8897233	ZNADPPKCCZKIAM-XMMPIXPASA-N	506.990	3.745	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	9271200	XWICIJWTEVANBY-HXUWFJFHSA-N	518.408	3.711	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Br)c2)c1C	9271406	UWQZPDVRMUAOGV-HXUWFJFHSA-N	518.408	3.711	30	40	KHEB	
CCCSc1ncc(Br)c(C(=O)N[C@H](CCSC)C(=O)O/N=C(\N)c2cccs2)n1	97947523	IQQSMVBDLCJPLL-GFCCVEGCSA-N	532.511	3.518	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\C(=O)c3ccccc3C(O)=C2N2CCN(c3ccccc3)CC2)cc1	97951372	MFTHDMXQDVTTCP-JVCXMKTPSA-N	530.606	3.720	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NC[C@H]4CC[C@H](C(=O)O)CC4)ccc3C2=O)c(OC)c1OC	100773458	QJCSHJSUFPZUDJ-RABNJEPRSA-N	525.554	3.715	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319136	DAZNAAGYPNKDRS-ILHTVEFGSA-N	501.674	3.694	30	40	KHEB	
O=C1c2ccccc2C(=O)[C@@H]2C=C(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)C=C[C@H]12	408741981	OSPGCISTNCBYLG-LGIKDATQSA-N	534.391	3.649	30	40	KHEB	
COC(=O)COc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I	408790932	ZLJSSYRTWGSXEO-FQEVSTJZSA-N	545.329	3.584	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029990	BHHCPZGCMUHHLW-RLFCKUQXSA-N	843.434	3.860	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Cl	409364080	VQJCUFFUFPCADS-LLVKDONJSA-N	524.755	3.739	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	2074463	CBCLOILLMFKUDL-WINIVTDRSA-N	523.582	3.969	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	2680608	SOFJGPZBTYILDF-QQYUXEJHSA-N	545.686	3.812	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)ccc1O	9361338	NUJNLHKDCSXRBZ-NSYGIPOTSA-N	503.555	3.979	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3[C@@H](C)Cc2ccc3c(c2)OCO3)cc1OC	18199146	YWFZGWVMNHGDQW-LIHGKODYSA-N	503.559	3.852	30	40	KHEB	
COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	59418364	DMJHKIALYDRHGB-RDRPBHBLSA-N	521.597	3.871	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	245229308	SXUDOFQEJDRYGM-CVJOQPODSA-N	561.701	3.601	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2[C@H](C)N[C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1OCC	408564526	DHFRDZSDJLWXRA-SIOMPCOHSA-N	502.365	3.981	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	408727774	XFVRGZQSWGTDDZ-AQIZGWBQSA-N	676.529	3.994	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1OCC#N	409404943	FKAZPJMPCITKFX-LWWSYDQCSA-N	523.181	3.654	30	40	KHEB	
C=CCc1cn([C@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	4974502	NEUXDFXIKNNJSB-BHIFYINESA-N	545.375	3.942	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	101162750	WFRCNEYJHSBLMN-XMMPIXPASA-N	575.456	3.863	30	40	KHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ccc3OC)cc2)cc1)S(C)(=O)=O	106638358	AMFOCLUOJLEWHN-UHFFFAOYSA-N	545.639	3.709	30	40	KHEB	
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	408614857	IXAHJOSFVYVANX-UHFFFAOYSA-N	537.638	3.881	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)cc1	408955307	QIFASMHQKNMWKN-QVBOIKLESA-N	606.632	3.644	30	40	KHEB	
C#CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OC(C)C)=C(C)N=2	409031842	AZKNTQSMMLPLCM-OGRZUZBBSA-N	516.619	3.598	30	40	KHEB	
N#Cc1nc2c(-c3nc4ccc(Br)cc4c(=O)[nH]3)c(N)n(CCc3ccccc3)c2nc1C#N	1806038	AVVHZFMOXRQJBZ-UHFFFAOYSA-N	511.343	3.666	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	3770581	KGMMTURSQUYOOI-CVGPFBNFSA-N	555.425	3.712	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@H]2CCCO2)c2ccccc21	9160793	KXFYBUCZMJRMMH-SONOPUAISA-N	518.566	3.516	30	40	KHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	9244207	WFIDZEUDEDHDON-XMMPIXPASA-N	509.559	3.683	30	40	KHEB	
N#Cc1c(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2	101282031	ODUJPUUVMPRVDH-JCBZJPABSA-N	542.592	3.511	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102526783	PFWNBJLZWWCIRT-CJJGVWJISA-N	524.614	3.555	30	40	KHEB	
N#CCCN(C(=O)COC(=O)c1ccc(C(=O)OCC(=O)N(CCC#N)c2ccccc2)cc1)c1ccccc1	103107971	DZSHTGGCAUKCAO-UHFFFAOYSA-N	538.560	3.894	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccc(I)cc1	408534385	LSRHXTYABSFPNZ-AWEZNQCLSA-N	512.101	3.655	30	40	KHEB	
C=CCOc1c(Br)cc([C@@H]2CN(C)[C@@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565200	IVAZVSKMEIYLHG-PNDGYVOYSA-N	502.365	3.935	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c([N+](=O)[O-])c1	408948818	KXMMUDNVRGWFSZ-OSTBNYECSA-N	650.483	3.665	30	40	KHEB	
CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409135427	QPKQYLFKWWOJGT-ZHZULCJRSA-N	515.613	3.807	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1Br	409227870	SFUCKYRGGNEFPY-GZTJUZNOSA-N	563.202	3.764	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409287455	VMYNVZZEPRMSTP-UHFFFAOYSA-N	613.583	3.855	30	40	KHEB	
CCOC(=O)COc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409298386	WONJODUGADYTEI-UHFFFAOYSA-N	568.178	3.962	30	40	KHEB	
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Br)c(OCC)c(OCC)c1	16741052	AWQWKBPHBHEPIH-NLSZPPFWSA-N	505.456	3.648	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	106045272	XILXUMWFKJDZIU-LWUPDDLQSA-N	537.037	3.861	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N+]5(C)[C@H]6CC(OC(=O)[C@H](CO)c7ccccc7)C[C@H]5[C@H]5O[C@H]65)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	253531205	YSERMVLNNCPEPQ-VZNNNEJOSA-N	732.891	3.781	30	40	KHEB	biogenic
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC	408958120	VHLNJTRHRGTYEK-MRNXNEAZSA-N	581.453	3.913	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409308661	YEHYQLZKPJOSBE-SNVBAGLBSA-N	523.727	3.852	30	40	KHEB	
C[C@@]12CC[C@@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	888089094	HPDKBPXHXBGCAY-GWUGWNRNSA-N	523.670	3.718	30	40	KHEB	
CCOc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	1531208168	DKUCMQXACHEPDZ-ZRGSRPPYSA-N	501.381	3.602	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20219511	XLBZWORDSKSIKO-QHCPKHFHSA-N	524.570	3.997	30	40	KHEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N/Nc1cc2c(cc1Br)OCCO2	59797610	JKVCFVKRHIQEEK-KOEQRZSOSA-N	516.348	3.628	30	40	KHEB	
CCCCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	70669828	PIEYYMFAQMSYFF-ZFXZZAOISA-N	515.644	3.580	30	40	KHEB	biogenic
C=CCOc1c(Br)cc([C@@H]2CN(C)[C@]3(C(=O)Nc4ccccc43)[C@@H]2[N+](=O)[O-])cc1OCC	408565203	IVAZVSKMEIYLHG-XFEAKLGESA-N	502.365	3.935	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC#N)c(I)c1	408790059	MVXSQVWQGDIYQX-IBGZPJMESA-N	512.303	3.935	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(OCC#N)ccc4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408923489	FJAZNTWJDLQSGL-ASZNLBCTSA-N	569.639	3.871	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408939988	JBIGPZPJKQWKMN-VVOOWDFBSA-N	587.879	3.845	30	40	KHEB	
CC(C)Oc1c(I)cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409042197	BUWLDVIFXJLJNK-YPCXVZFRSA-N	576.172	3.824	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1OC	409239306	MQAJPVNMLCMEJV-WOJGMQOQSA-N	502.308	3.713	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409409818	XLKWQIGPIILTBB-KLDKWKSESA-N	506.471	3.622	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1OCC	97967419	KEGZKVPVLZEKKB-NDEPHWFRSA-N	564.635	3.722	30	40	KHEB	
O=C(COC(=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	97979980	ZEKCIAYXXDIOCG-UHFFFAOYSA-N	557.629	3.631	30	40	KHEB	
Cc1ccccc1-n1c(=O)/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)s/c1=C(/C#N)c1nnc2n1CCCCC2	105754678	NHFVVERUIVDSDJ-WIJAZAIGSA-N	581.702	3.975	30	40	KHEB	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118922315	UHPBLLBHBKEUSD-QOFKLCPUSA-N	545.721	3.947	30	40	KHEB	
O=[N+]([O-])c1ccc(COc2ccccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1	408726576	MVTORRAJAAYLKI-OVVQPSECSA-N	518.578	3.632	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I	408775844	KKMQJODZRRLWCV-OQLLNIDSSA-N	612.161	3.883	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)c(OC)c1)C(C(=O)OCC)=C(C)N=2	408820630	YYZUVLFTQFUNJV-GJFKPFFXSA-N	627.513	3.599	30	40	KHEB	
CCOC(=O)COc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408948608	KTKXVSQQLZRNPY-VOUNGVGKSA-N	683.940	3.565	30	40	KHEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409403660	AJNHOKZRIVHIPD-MFRYECHYSA-N	512.881	3.546	30	40	KHEB	
COc1cc(/C=N/NC(=S)Nc2cccc(S(=O)(=O)N(C)C)c2)ccc1OC(=O)OC(C)(C)C	5944310	FQTUXHWHILEFKY-OEAKJJBVSA-N	508.622	3.580	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc4c(c3)OCO4)nc(N3CCOCC3)n2)c(Br)c1	6195205	AYSNYSIKBAMSMA-WYMPLXKRSA-N	512.368	3.697	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OCC)cc3)C(=O)C(=O)N2CCN2CCOCC2)cc1OC	9066771	BSOXXMSGCFGBOH-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409035624	QLFTXFKCBDGPJW-CCLVUABDSA-N	615.708	3.890	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OCC)c3)C2=O)cc1OCC	409192156	VAXLOBLXQTZJAG-RCCKNPSSSA-N	506.555	3.947	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCC(=O)Nc2ccc(C(N)=O)cc2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547212390	GIAWZWWVUDRRPC-GBOCCGTGSA-N	706.104	3.849	30	40	KHEB	biogenic
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1coc2ccccc2c1=O	2806108	ARYKETISLVXUSG-XDCJIHQESA-N	511.596	3.702	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(Br)cc1	20219326	BENZDDKDWPFMDY-NRFANRHFSA-N	501.377	3.750	30	40	KHEB	
COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	28466279	KVIQAJUVEPUQKT-WLPTYJMBSA-N	504.608	3.630	30	40	KHEB	
CCCSc1ncc(Cl)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O/N=C(\N)c2cccs2)n1	46086106	KFQCRVWRNMTXQE-INIZCTEOSA-N	504.037	3.898	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1Cl	102882654	OTOFMITZZRLNKI-MOBKVPTQSA-N	518.994	3.748	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	102891177	PWRVPXHKKHTDKJ-HJFSGKHBSA-N	548.573	3.974	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946191	IFMLXVITHXAYJR-HCDPAWRRSA-N	683.940	3.565	30	40	KHEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409343812	FNNGXLSUQYBGPH-GVMLUORFSA-N	540.601	3.603	30	40	KHEB	
COc1cc(/C=N/NC(N)=S)cc(I)c1OCc1ccc(Br)cc1	409383964	ROZPIBIPQHRXGM-DNTJNYDQSA-N	520.190	3.808	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409409241	UTCGHSSXSXWIGQ-PVIIJVKYSA-N	525.783	3.583	30	40	KHEB	
Cc1cc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)ccc1OC(C)C	8996863	VWQMTLRLDSSRTC-DEOSSOPVSA-N	509.559	3.601	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2)N(C[C@H]2CCCO2)C1=O	15912655	IWPVLAZHOQOLBH-LNGURRPPSA-N	502.524	3.882	30	40	KHEB	
CCCCCCCCCCN[C@@H]1C[C@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	82175176	DOGXVRNDXNVZFB-GCSBHSAQSA-N	685.811	3.565	30	40	KHEB	
O=C1C(=C2N[C@@H](c3ccccn3)[C@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	100326767	FVOXFTHRAPWGQI-ZVDOUQERSA-N	581.938	3.840	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	102715300	AABMFUVAHJMZJL-MOBKVPTQSA-N	510.499	3.652	30	40	KHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(Br)cc3)oc12	102928678	IYQVKWHLTONWTH-MOBKVPTQSA-N	541.398	3.958	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946195	IFMLXVITHXAYJR-TZPCRGSESA-N	683.940	3.565	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cc(OC)c(OCC(=O)O)cc2Br)C1=O	409051702	CCQDJHRVPLQBQZ-ZDLGFXPLSA-N	562.394	3.783	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	409096659	KURNBIOOBYHRHS-GOOXQAOHSA-N	521.042	3.659	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)cc1OCC	409247075	BPNSBXYEDQVIBW-LDADJPATSA-N	502.308	3.795	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(=O)O)c([N+](=O)[O-])c1	409298661	NOIQZYPPDNAUOV-UHFFFAOYSA-N	554.151	3.738	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(OC)c1	409313761	CYQCGSRAGYPMIC-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409318146	TWQWBSNNTULTQZ-UHFFFAOYSA-N	527.419	3.621	30	40	KHEB	
COCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	9329231	XHLOGQGIOJIHPY-YUNKPMOVSA-N	518.360	3.711	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)c([N+](=O)[O-])c1	12659927	WCWFHJIRWIGONC-UHFFFAOYSA-N	512.460	3.730	30	40	KHEB	
CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(C(=O)OC)cc2)nc1C	53290417	BDAHZUDDPOPEMJ-NRFANRHFSA-N	564.572	3.969	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	97966962	TUDWJFPXOQOYEG-VOIUYBSRSA-N	587.467	3.787	30	40	KHEB	
CCc1ccc(-n2c(=O)/c(=C/c3ccc(F)cc3)s/c2=C(\C#N)S(=O)(=O)c2ccc(C)cc2)cc1	101313149	BAPFYTRMZRGRNM-CMSGYRANSA-N	504.608	3.843	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1OC	408800692	OOMIZHPNVOULIB-NTEUORMPSA-N	550.736	3.940	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OCC)c(OCC)c1)C(C(=O)OC)=CN=2	408942838	LKCVPIYTBXROLV-VVIXHQMUSA-N	597.487	3.590	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cccc(OC)c1OCC)C(C(=O)OCCOC)=C(C)N=2	408969941	XIDIDHSSANJOIU-RMNLPTLGSA-N	612.704	3.997	30	40	KHEB	
O=C(COc1ccc(Cl)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	409401209	CQZHINQQRUEYRY-UHFFFAOYSA-N	502.958	3.837	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(=O)N2CCOCC2)c(OC)c1	1531198010	WDXIRNADFNKWOT-CCVNUDIWSA-N	577.863	3.893	30	40	KHEB	
CC(C)(C)NC(=O)C1=[N+](C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C(CC(N)=O)=N/C(O)=C2/C=Cc3ccccc3N2)CC2=C(CCCC2)C1	1560410235	SVBRQQPZGPCLJI-BZKUTMRRSA-O	667.831	3.900	30	40	KHEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c(OC)c1	8791810	IUERWQBFRAEVQI-WGBQGACBSA-N	503.507	3.511	30	40	KHEB	biogenic
CCN(CC)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C)cc2)cc1	27988066	NNUNGKOPBFTWJB-QHCPKHFHSA-N	500.617	3.640	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	70708204	FPRYINMZQWLSPW-QEKYYNMVSA-N	638.802	3.900	30	40	KHEB	biogenic
C/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c(c1)Cc1ccccc1-2	96399288	NCSQCXZPSUFHED-VEILYXNESA-N	506.653	3.989	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	100305894	LEYDGIZTYRPUAD-NLTKXKDSSA-N	550.636	3.956	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	101306360	PADKAVBMNMTCPW-IRSBPMFBSA-N	533.647	3.563	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@@]1(CC(O)=N2)C(=O)N(Cc2ccccc2C#N)c2ccc(F)cc21	101410743	NIFYWYUKJJZCGV-MHZLTWQESA-N	519.500	3.682	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N/c2ccc(F)cc2)N(C[C@@H]2CCCO2)C1=O	102961798	IWPVLAZHOQOLBH-WLRXKSARSA-N	502.524	3.882	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33695012	DOLWVJGVCCXVQC-HXUWFJFHSA-N	516.023	3.629	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102625087	GKYIFUMKOPEISX-IUKMQXEJSA-N	512.578	3.766	30	40	KHEB	
NC(=S)N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1Cl	5809025	WOHJVCSRUYMERW-MWCBDGDMSA-N	519.197	3.618	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1	59488610	JEADFUUEAHYYJZ-CVKSISIWSA-N	504.503	4.000	30	40	KHEB	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	79216824	PSXPTXQXVDVMMZ-MSDQNHCJSA-N	660.764	3.703	30	40	KHEB	biogenic
C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1	101294307	MLFXDPIHOVZYGR-NPJIAGGLSA-N	501.539	3.731	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Cl)c(Cl)c1	408948611	KTYUVMAXQYVELF-MKMNMNSVSA-N	537.400	3.514	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(Br)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409408955	SGGYCFHOJTXAEE-WWLNLUSPSA-N	553.369	3.824	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1cc(OC)c3c(c1)OCO3)C2=O	1547139536	SKIBSYLPBROFMZ-YLUJPBCVSA-N	608.991	3.607	30	40	KHEB	
CCOC(=O)C1=C(N)N(c2ccc([N+](=O)[O-])cc2)C2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	8442983	UEDRDMZMLFKUMK-QFIPXVFZSA-N	523.542	3.965	30	40	KHEB	
CSCC[C@@H](NC(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)OCC(=O)N(CCC#N)c1ccccc1	14356822	BUYSWTUQRWBMRD-HXUWFJFHSA-N	518.979	3.590	30	40	KHEB	
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC)c2ccccc2)ccc1OC	59365319	OQUMRBRDOVMCKD-AJQTZOPKSA-N	712.852	3.907	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408767673	GEMZLYDGNGJILX-FQWPPLDYSA-N	510.637	3.823	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1	408858813	SWZZUFZDAHYGBU-GBIJUZDQSA-N	606.697	3.704	30	40	KHEB	
C=CCOc1ccc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408945922	HWAMKHWARXNSBP-LAEJIHLVSA-N	603.470	3.534	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OCc2ccccc2F)c1	408955555	QPNMATXVHQCGHX-NJAOJLFESA-N	592.624	3.925	30	40	KHEB	
Cc1ccc(OCCOCCOc2ccc([N+](=O)[O-])cc2/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1	408972560	VDYSKEPQZLZLSK-OVVQPSECSA-N	523.594	3.746	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OCc3nccn3C)cc1)C2=O	604404452	HGKSVMGXFTYOTM-ULVZBFQNSA-N	674.110	3.502	30	40	KHEB	biogenic
COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	2123237	WLHPOSAIKMOQKS-LICLKQGHSA-N	525.402	3.640	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029653	OHNBILWEQFOMKM-WEGHSJAOSA-N	585.587	3.688	30	40	KHEB	
CC(C)(C)OC(=O)N1CCCN(C(=O)OC(C)(C)C)CCN(OC(=O)C(C)(C)C)CCCNCC1	12359279	LOURULBYLLGQAW-UHFFFAOYSA-N	500.681	3.650	30	40	KHEB	
N#CCCN(C(=O)COC(=O)c1cccnc1SCC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1	14361181	HLQGFFSEPOGGTC-UHFFFAOYSA-N	518.551	3.645	30	40	KHEB	
COc1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316286	PDLGLNDVOZOHRG-UECIEQQWSA-N	501.413	3.682	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	226454101	DNRURSDGPYRIOG-GQDSBCQISA-N	559.710	3.823	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1OCC	409023181	UCULYRDAKCPMBO-YBFXNURJSA-N	512.360	3.700	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409279305	HADMQHODGQKRBX-GFCCVEGCSA-N	503.309	3.588	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	409406742	CIKDRJKZKYOTRU-PHLQCBQCSA-N	501.495	3.753	30	40	KHEB	
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NCc3cccc(CN4CCOCC4)c3)cs2)n1	585295096	ZWIJEQQXXYWRCC-DEOSSOPVSA-N	517.659	3.704	30	40	KHEB	
COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccc(OC)c(OCC(N)=O)c2)CC(=O)O3)C1=O	1081801537	LHUILKPQEQUXIR-BYWZACNXSA-N	501.491	3.625	30	40	KHEB	
COCc1cc(C)nc(N/N=C/c2cc(Br)cc(I)c2O)c1C#N	9348342	DVCNOVARLIMJDT-IFRROFPPSA-N	501.122	3.927	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)ccc1OC	33834458	XQSQEUYGDKJYJS-VQUVXCFPSA-N	503.617	3.613	30	40	KHEB	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	79216822	PSXPTXQXVDVMMZ-MBCHCEKDSA-N	660.764	3.703	30	40	KHEB	biogenic
C=CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	95483305	XRGOKSGVETWBRI-VWLOTQADSA-N	501.539	3.888	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)/N=C(\c2ccccc2)N2CCN(Cc3ccc4c(c3)OCO4)CC2)ccc1Cl	96022118	AGIURORQRIWZPJ-IMVLJIQESA-N	543.001	3.930	30	40	KHEB	
COc1ccc(CCN2C(=O)[C@](NS(=O)(=O)c3ccc(NC(C)=O)cc3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1OC	98043519	IXSVRJSUPFAABZ-NDEPHWFRSA-N	623.650	3.970	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Br)cc1	101062643	LQUDBKJDSNAXGQ-MRJHHRETSA-N	530.375	3.501	30	40	KHEB	
N=C(/C=C1\Sc2ccccc2N1CCCS(=O)(=O)O)/C=C1\Sc2ccccc2N1CCCS(=O)(=O)ON	334157167	GIBGJVNSRIUDAG-MGEDUDRGSA-N	582.751	3.802	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(C)cc1	408830981	ZDPKPEDETHBPGP-VZIOXZNFSA-N	629.476	3.622	30	40	KHEB	
C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(C(=O)N2CCOCC2)c1	409360043	OIYLXHCQRMFXFA-UHFFFAOYSA-N	507.616	3.555	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc(Br)cc1	9065365	BPKNKFOTOGKZMH-NHFXJNLRSA-N	505.796	3.856	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	102483775	UJYDYCJMVAQVLR-QOJBNDRUSA-N	518.408	3.554	30	40	KHEB	
O=C(Nc1ccc(Cl)cc1)Nc1nnc2nc(C(C(=O)/C=C\c3ccccc3)c3nc4nnc(NC(=O)Nc5ccc(Cl)cc5)n4[nH]c3=O)c(=O)[nH]n12	150409685	PRIGAZCYRLEADK-UUASQNMZSA-N	753.527	3.948	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408826512	JORCQIROMXLCOD-ZDGAQAAHSA-N	581.488	3.890	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	408958269	VKBROMSPUVFRLW-MXKGGZRVSA-N	650.601	3.816	30	40	KHEB	
C=CCOc1ccc(Br)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408958750	WPODCLZFORZQPA-CBLWXDATSA-N	603.470	3.534	30	40	KHEB	
CCC(=O)O[C@@H]1[C@H](O[C@@H]2[C@@H](OC)[C@H](OC(C)=O)CC(=O)O[C@H](C)CC=CC=C[C@H](O)[C@H](C)C[C@@H]2CC=O)O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]1N(C)C	1543330205	NBWASFCRCRXRKF-JMJCDDAKSA-N	884.070	3.974	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C	118918103	KADKQPNGPQFIBZ-LSKJDPNKSA-N	500.636	3.573	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@H](C)CC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OCC	245228674	BXKCHBHCHGGCDR-REZBQBSGSA-N	519.483	3.894	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)[N@@+]3(CC(=O)O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	257198987	NZHZHIOPSSXRFD-IYCVEAHZSA-N	771.972	3.532	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(Br)c1	408955215	QBEZCXKRAOQZCF-RCBWWDFLSA-N	681.338	3.634	30	40	KHEB	
COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1	409072857	SSDKFJVHHLHUHO-FMCGGJTJSA-N	510.419	3.883	30	40	KHEB	
COCc1nc([C@H](NC2=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)c2ccccc2)n[nH]1	604405812	RXAQHQSCZJYEJW-DEFKKMHESA-N	538.988	3.808	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccc(O)cc1)C2=O	1547139669	XMGBKLQNIDTMQI-KLPBISISSA-N	550.955	3.575	30	40	KHEB	
COc1ccc2c(c1)[nH]c1c(=O)n(/N=C/c3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)cnc12	2438667	GWTMGPJWIDCJCT-VVEOGCPPSA-N	507.506	3.573	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(OC)c(OC)c2OC)c([N+](=O)[O-])c1	12529135	IXMPUCICCVYGJT-ZVHZXABRSA-N	516.532	3.876	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C(F)(F)F)cc1OC	32505130	MLTNOINWOYFYDE-WMCBDBMJSA-N	514.547	3.567	30	40	KHEB	
COC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1I	59105880	SAWZARHWDUUFLK-CXUHLZMHSA-N	512.300	3.874	30	40	KHEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N2CCC(Cc3ccccc3)CC2)cc1	101299526	RINRDQNTYZPZEN-AYGGUXEWSA-N	541.695	3.612	30	40	KHEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101307328	ZFFNZZWILUWCTP-UECIEQQWSA-N	501.413	3.682	30	40	KHEB	
CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@@](=O)(/N=c1\sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC)OC	104800398	XVHGLMXQAYGQDX-NNCSNACASA-N	607.498	3.656	30	40	KHEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223018378	YSFHOLYXIIQUKL-NDEPHWFRSA-N	533.694	3.860	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OC	408770280	VPDFEKGFKWPSBZ-CNSVBDKNSA-N	529.039	3.534	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4cccc(OC)c4OCC#N)c(=O)n32)c1	408780407	CGCCIIMXMLUFJN-WHNPURCTSA-N	566.639	3.793	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)OC)=CN=c3s/c(=C\c4cc(I)c(OCC#N)c(OCC)c4)c(=O)n32)cc1OCC	408943805	METOWLFUXGRMSF-KXERKJKRSA-N	689.528	3.721	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2cc(C(=O)OC)ccc2Cl)o1	408956003	RCFXWRGLXJJTOQ-JJBDDTOMSA-N	627.050	3.907	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OC	409095955	DZGLAZXOPBNMRK-CSJROMOCSA-N	539.661	3.590	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C	409358528	LGSJSPIXTHAEAW-UHFFFAOYSA-N	500.968	3.995	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccccn3c2=O)SC1=S	1451383	YJAUAOCKYPQHGZ-SILNSSARSA-N	507.616	3.547	30	40	KHEB	
CO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4804815	UNHIDRJHHMAHHX-VNAWGFGGSA-N	526.563	3.523	30	40	KHEB	
COc1ccc2[nH]cc(CCN/C(=N\C(=O)CSc3nccc(C)n3)Nc3nc(C)cc(C)n3)c2c1	22828446	IMMVQWYXSZLYFE-UHFFFAOYSA-N	504.620	3.601	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCC#N)c(=O)n2[C@H]1c1cc(Cl)c(O)c(OC)c1	98045904	WTKHGIZUVQRZAR-AFHVAHMMSA-N	618.893	3.831	30	40	KHEB	
COc1cccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)c1	102926736	DGIQNFCXZGWKMS-MOBKVPTQSA-N	515.404	3.602	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118921755	VYRFMNAIRGMYOQ-RSMXSDGGSA-N	569.655	3.894	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Br)c1OCC(=O)O	408795496	LJIVXIZIWFWVEF-BAMQPGQCSA-N	521.345	3.853	30	40	KHEB	
C=CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409223012	YNOGAKGVXYGXOG-LDADJPATSA-N	530.375	3.953	30	40	KHEB	
O=C(COc1c(Br)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])N1CCOCC1	409403630	IPRXQJHTXFGOLL-UHFFFAOYSA-N	592.406	3.854	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)cc1OC	9236121	YTXVVBGUWAIOAE-CZNAVJSXSA-N	508.615	3.971	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2cccc(OC)c2)S/C1=N/S(=O)(=O)c1ccc(Cl)s1	16754938	DNQOUMULSFJVQO-JJTBQNNYSA-N	500.023	3.614	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c(Br)c(Br)c1OC	101525146	WYNBQPYHIGQPMK-JYRVWZFOSA-N	577.276	3.768	30	40	KHEB	
CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102562317	JKJHMPHNVWSWOS-ONQGDUAMSA-N	536.625	3.781	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc1OCC	102868995	MKGVCCGIBQTQEN-CJJGVWJISA-N	533.581	3.964	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1	408941419	CWIIITVISJQQEA-ZANGJWLZSA-N	627.050	3.907	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(OC)c1	408947327	JACDLCITKLZKII-PQRROIADSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1C#N	408957328	SRYGBXRLUQBTTF-LYJQGQSASA-N	599.644	3.658	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1OC	409287523	WCKZPOQYEPZHIC-NSHDSACASA-N	508.756	3.952	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4)CC3)nc3ccc(C)cn3c2=O)SC1=S	1450275	VVNVSSVMKYKTQV-PGMHBOJBSA-N	503.653	3.717	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C(C(C)(C)C(=O)O)[C@H](CC(=O)O)[C@]3(C)C(=O)C[C@]12C	67910889	AEGZYCGXUREGSM-CDSNFJGPSA-N	590.710	3.725	30	40	KHEB	biogenic,in-vitro
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Br)cc2)c1C	102929570	JLWWOKAQUDOWBU-OBVHCKHUSA-N	541.402	3.889	30	40	KHEB	
CCOc1ccccc1-n1c(=O)/c(=C\c2cc(OC)c(OC)cc2OC)s/c1=C(/C#N)C(=O)Nc1ccccc1F	102963212	GUGCCCPYGIOBAE-RBRGDJDJSA-N	575.618	3.604	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1	408958108	VFNCOQGREWJTTQ-TVFFTBEISA-N	604.660	3.795	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(C)C2=O)cc1I	409338801	BINXFVBGAQVLHL-YRNVUSSQSA-N	541.173	3.739	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	1531303305	LOTUGFZASLEZLK-HRXXRIAWSA-N	587.471	3.810	30	40	KHEB	
Oc1cc(O)c(/C=N/Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Br	100553254	SXOICINTZYBZMJ-FOKLQQMPSA-N	520.775	3.725	30	40	KHEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175388	MSIMADLPHPERMN-CJJGVWJISA-N	508.615	3.879	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	106045267	XILXUMWFKJDZIU-GJFKPFFXSA-N	537.037	3.861	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OC(C)C)c(Br)c1	408959064	YETNCXRDBDGQEC-BAAUNKPPSA-N	605.486	3.757	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409043410	FFBSGRAFWLFUCP-ZKEKZPBLSA-N	699.576	3.532	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409049269	YQNLMPAYEAXLEB-JDCXBEBJSA-N	616.477	3.976	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(N)=O)cc1Br	409333285	JJVFIGQJIBNDHI-UHFFFAOYSA-N	552.223	3.629	30	40	KHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9244206	WFIDZEUDEDHDON-DEOSSOPVSA-N	509.559	3.683	30	40	KHEB	
COc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)N(CC(C)C)C1=O	16035537	FQJIHOWCOBTLRJ-PWKIUMOWSA-N	518.661	3.562	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc2)sc2cc(S(N)(=O)=O)ccc21	100874713	XMZGQSJIKDFEBH-RFBIWTDZSA-N	564.755	3.580	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	104313112	AXALXUSLMWFIFI-UHFFFAOYSA-N	532.022	3.804	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2/[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@H]5[C@H]6C[C@H]([C@H]3[C@@H]46)[C@H]25)c([N+](=O)[O-])c1	245267834	MPIVYDLQRSARCW-IWSVKGJVSA-N	534.445	3.943	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(N)=O	409292637	FHSXXUVMLOTKPO-UHFFFAOYSA-N	567.194	3.699	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1c(Br)cc(Br)c(O)c1Br	409353394	KAZAGQVHSVHDBX-UHFFFAOYSA-N	517.959	3.977	30	40	KHEB	
C/C=C1/C[N@@+]2(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42	524729375	QSGXMLJTANEGLR-BYIFTYPFSA-O	512.586	3.965	30	40	KHEB	biogenic
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	2175851	JISSXJZSOHZXIV-LMSRTUJASA-N	597.089	3.880	30	40	KHEB	
C=CCc1ccccc1OCCOc1ccc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1OC	97964389	CEWFTPQCDDWELG-UIBINATQSA-N	540.623	3.503	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCCN2CCOCC2)ccc1O	102502121	BTIBIDJRYNUXIB-ONQGDUAMSA-N	538.641	3.888	30	40	KHEB	
Cc1ccc(/N=N/c2ccc(O)c(/C=N/Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1C	408727471	ZEAJBIISBGHHPZ-GADOICFASA-N	517.594	3.729	30	40	KHEB	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2Br)cc1	408890439	TXRIBDMKJGRIKV-HYARGMPZSA-N	509.403	3.838	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(I)cc(I)c2OC)C1=O	409079451	JVKARLSYEXUJBN-GHXNOFRVSA-N	613.211	3.862	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409389621	QRUHZUKEKQWUMF-LSFVIGSVSA-N	547.636	3.838	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](CCSC)c3nc(C)no3)C[C@H]1C)C2=O	604404515	CWQBTNASQSYFIJ-IXNJGMSNSA-N	507.996	3.939	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c(OCC)c1	1531230291	RMWRFLDXFYEKQU-KBKYJPHKSA-N	521.799	3.910	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1OC	33622955	MSDQBMIVUALBAZ-UHFFFAOYSA-N	516.023	3.838	30	40	KHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)c(C)cc3Br)c(OC)c2)C1=O	101094996	SGTBEPPEAMBVNQ-BOPFTXTBSA-N	542.386	3.740	30	40	KHEB	
CCOC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc4c(c3)OCCO4)[C@H]2c2ccc(C(=O)OC)cc2)nc1C	102887990	SJKQZRABJSVNBU-JBCNATCCSA-N	564.572	3.812	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	102963898	ZNPGPPZDTRSELD-QGODZWJASA-N	550.600	3.936	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223517278	RAAUOFOCRSXKTL-GDLZYMKVSA-N	549.693	3.998	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@H](C)C=CC=C(C)C(=O)Nc2c(C)c(OC(C)=O)c3c(c2O)C(=O)C(C)=C2OCOC(=C23)C(C)=C[C@](C)(O)[C@H](O)[C@@H](C)[C@H]1O	263598480	HWZKXYATXCLZAG-CFBQULHLSA-N	811.878	3.675	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OCC(=O)Nc3ccccc3)cc2Br)C(=O)NC1=S	408902913	SBGWGQZQMVFBFM-GZTJUZNOSA-N	544.427	3.678	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc(C)cc2[N+](=O)[O-])o1	408941802	DCAVQOMAKXYROY-FACGKSROSA-N	593.593	3.684	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	408958862	XDNPDWQEQYIUTK-BAUNEYNOSA-N	680.627	3.824	30	40	KHEB	
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Br	409283285	OYFLLPMYFAKZHX-UHFFFAOYSA-N	509.154	3.664	30	40	KHEB	
Clc1ccc(COc2ccccc2/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(Cl)c1	8872341	YUAIMKMYVRTTJS-LQKURTRISA-N	544.443	3.877	30	40	KHEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	102925857	UFTNDUHEHPWYOK-DHJMZRGKSA-N	502.615	3.910	30	40	KHEB	
O=[N+]([O-])c1cc(/C=N/N=c2[nH]c3nonc3[nH]c2=Nc2ccc(I)cc2)c(Cl)cc1Cl	408729345	AZJOVJZCEMZUGO-QPSGOUHRSA-N	571.122	3.866	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)=O	408954853	PNRGLNJHGGPDLS-MTKLRTOUSA-N	684.338	3.657	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1	408958109	VFNCOQGREWJTTQ-XNVBXHQBSA-N	604.660	3.795	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)cc1	408959462	ZUIBHKHRJXTSDW-BVTFRONHSA-N	592.624	3.925	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408977667	XQDHRNVEYGCGKB-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OC)cc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408989993	VXPCRZFLRUWEOL-RWDZFFNTSA-N	550.636	3.956	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	9672835	PJNFQLOZNNQBOO-RDBACFOTSA-N	522.392	3.730	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102519902	JBWPYCHMJUKNMS-QKJBWNOYSA-N	536.629	3.822	30	40	KHEB	
CCc1cccc(C)c1N1C(=O)C(=O)[C@@H](c2nc3ccccc3o2)/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1=O	104274666	WRXVFUHASPZLHA-FILRDALWSA-N	544.589	3.568	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	409045248	IFWDBUDMMQPXED-GWXSLXSZSA-N	699.576	3.532	30	40	KHEB	
NC(=O)COc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409323906	QAGCAQQSJPDIRT-UHFFFAOYSA-N	528.363	3.861	30	40	KHEB	
C=CCc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccccc1F	409407704	VKOBKYZMNNXZDA-AMIJONBRSA-N	503.530	3.721	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)cc1OC	9270534	QBSVMYOJEWWENT-MRJHHRETSA-N	503.393	3.840	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(O)cc2)C1=O	409048657	UDUSYBOKSDARJY-OQLLNIDSSA-N	520.133	3.596	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccccc3)c(C)c(C)c(C#N)c2=S)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5956158	YXWXMQIGLIXEIL-OLZHSIAASA-N	570.620	3.629	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCCN2CCOCC2)c1	8859553	SPNLXSWUFRENIU-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9236530	RZFZWDGTOUXDAF-AYWGPLOBSA-N	500.979	3.501	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	101287119	IZTVCFFCJZZNGF-NPJIAGGLSA-N	503.555	3.977	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319361	XBZXAUNCMNTJET-AYJCIYROSA-N	531.700	3.703	30	40	KHEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)C)cc1	102402557	NWRLNQYKBNBOEH-KQAPWQHSSA-N	502.615	3.828	30	40	KHEB	
C[C@@H](CC(=O)C[C@@H](C)C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	257529989	RERVSJVGWKIGTJ-GYFVQUCLSA-N	518.691	3.923	30	40	KHEB	endogenous,in-man
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCC=C)c(=O)n32)cc1	408853469	UDNRSIAEVCNCAL-INZJWMLVSA-N	516.619	3.928	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(F)cc3)c(I)c2)C(=O)NC1=S	408901742	BNMVHCIIKXDKAR-MHWRWJLKSA-N	522.339	3.822	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409039296	RESDZYUMUJHWCM-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1Oc1ccc([N+](=O)[O-])cn1	409364253	WOWNBAWOSVHXRP-UHFFFAOYSA-N	512.276	3.851	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Br)c1O[C@H](C)C(=O)OC	409405138	GODHOHHJSNAMGE-VCSATFKPSA-N	570.234	3.692	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1Br	8694772	QGLQIWBONVGPAG-ZVHZXABRSA-N	567.286	3.844	30	40	KHEB	
COc1ccc(C(=O)O[C@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@H]3OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@H]23)cc1OC	70687850	REYNGRMDLJMCID-IIUZNUAHSA-N	524.566	3.904	30	40	KHEB	biogenic
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	97966413	LGFPXVAKICFLTQ-CBYYHRJHSA-N	613.486	3.669	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1	102867082	OGAQZAAVQMPDRZ-MRJHHRETSA-N	540.469	3.617	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	102896100	WOXSEPRDQPKXMR-WOOAAIBNSA-N	510.524	3.587	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(I)c(C)c3)c2C)C(=O)NC1=S	408903681	WGBWIVDXLHTDRD-BOPFTXTBSA-N	505.381	3.820	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)cc1Br	409286133	YUFLTOSXNBUPSI-UHFFFAOYSA-N	553.207	3.927	30	40	KHEB	
COC1=C(O)[C@@H](C)C=C(C)[C](OC(=N)O)[C@@H](OC)C=CC=C(C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C1)C2=O	1560410011	KBLYKCKUITYWNB-AOUJKTHWSA-N	613.732	3.531	30	40	KHEB	
CCCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97970283	COJQEWIZHYBNFH-MUUNZHRXSA-N	566.651	3.946	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	98047213	ALMNWPHGBHBRFH-XMMPIXPASA-N	557.625	3.774	30	40	KHEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O	223154341	ZNBCLROOLAULIP-HHHXNRCGSA-N	537.657	3.530	30	40	KHEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccc(S(=O)(=O)NCC)cc1	223306379	MRHTXGPAXDBCDL-MUUNZHRXSA-N	519.667	3.990	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccccc3)o2)cc1	408831084	PRWJKXYQKJMPIN-LFVJCYFKSA-N	557.559	3.588	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Br)c(OCC#N)c(Br)c1	408955218	QBEZCXKRAOQZCF-XZHODTPBSA-N	681.338	3.634	30	40	KHEB	
Cc1c([C@@]2(c3ccc(C(C)C)c(O)c3CN(CC(=O)O)CC(=O)O)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	575623560	BMVRNYMDRDJROV-BHVANESWSA-N	742.800	3.606	30	40	KHEB	in-vitro
COc1cc([C@H]2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	96319213	KZAGOXDHFSNYID-FQEVSTJZSA-N	512.588	3.651	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	102667887	XLHPHNJSDVBKPQ-AJENOYMASA-N	562.607	3.929	30	40	KHEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccco3)cc2)c1	102868318	KRTCNFSOOWUKQI-CJJGVWJISA-N	502.567	3.921	30	40	KHEB	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)N[C@H](Cc1ccccc1)C(=O)OC)c1ccccc1	104317494	QJOYQYIYCHPHIA-FQLXRVMXSA-N	599.688	3.696	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	408927594	QOAGLEDGYWZDNQ-PNZYDNNZSA-N	597.487	3.590	30	40	KHEB	
O=C(COc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409406531	KIIOUKLRZVGTGN-MFRYECHYSA-N	557.332	3.655	30	40	KHEB	
COc1cc([C@@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)Nc3c2c(=O)n(C)c(=O)n3C)ccc1OCc1nccn1C	604404514	CWJIFXWPXXKSME-FGCCXZJQSA-N	704.136	3.510	30	40	KHEB	biogenic
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](c3ccccc3)O[C@@H]3[C@H](CO)O[C@H](c4ccccc4)O[C@H]23)cc1	5732592	YNWBDRYJDBJTAV-GGSNJDJHSA-N	512.580	3.658	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)cc1	9041504	XPCHHXWAWSLSLG-CJJGVWJISA-N	506.599	3.793	30	40	KHEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccco3)cc2)c1	102868314	KRTCNFSOOWUKQI-CZNAVJSXSA-N	502.567	3.921	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c1C	102876028	AKHWSGGLKIZTLS-KQAPWQHSSA-N	523.630	3.686	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C@@H](C[C@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	306120574	HEQJUHLPFNQGJM-GSDHBNRESA-N	578.799	3.639	30	40	KHEB	
COC(=O)COc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1I	408790933	ZLJSSYRTWGSXEO-HXUWFJFHSA-N	545.329	3.584	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC#N	408946817	IQFHDJXJERMERP-MOLFJZQESA-N	681.338	3.634	30	40	KHEB	
CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C1=O	409129001	JREHYVCKOXRGLW-HAHDFKILSA-N	535.622	3.956	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)cc1OC	9236118	YTXVVBGUWAIOAE-CJJGVWJISA-N	508.615	3.971	30	40	KHEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])c(OC)c1	12537994	MKAIYHIDVVZXRJ-YDZHTSKRSA-N	500.489	3.557	30	40	KHEB	
COc1ccc(/C(C)=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)O)c(OC)c1	15910855	KGXVFKLVFKBFRR-ZVHZXABRSA-N	514.516	3.947	30	40	KHEB	
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(\C)[C@H](OC(N)=O)[C@H](OC)/C=C/C=C(/C)C(=O)NC(=C(/C=N\C(C)(C)C)C1=O)C2=O	104169244	MCWXLLZNLHMYJE-LIWGESECSA-N	643.778	3.648	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	408981477	HVKGGAZWAIEEPM-AHQATDLNSA-N	581.650	3.855	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2Cl)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409198690	JTNHKCLQMGIAPC-YJADQXIJSA-N	525.026	3.894	30	40	KHEB	
CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(NC(=O)N3CCO[C@@H](C(=O)Nc4ccc(C#N)c(Cl)c4)C3)ccc21	1777699083	QUTSLTZISBFEOJ-XMMPIXPASA-N	565.030	3.551	30	40	KHEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c1	8876248	PEHHTHZNFQZXRP-FDCKDHBTSA-N	503.507	3.511	30	40	KHEB	biogenic
COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	20132430	VUAXMKPYXIQMOQ-XMMPIXPASA-N	506.555	3.751	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(Br)c(O)c(OCC)c1	20175535	PJNFQLOZNNQBOO-OWOPXTPDSA-N	522.392	3.730	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl	107751845	JVBKSZYMBIQETQ-UHFFFAOYSA-N	518.958	3.868	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1OCC#N	408853142	LZEIIAYJZZVKMY-LICLKQGHSA-N	545.333	3.876	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(OC)c1	408958945	XNCSJNPXBCLNPS-MCOUPYJHSA-N	622.650	3.934	30	40	KHEB	
CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	409144768	GNFGTMNAIUQNIH-QNGOZBTKSA-N	545.639	3.897	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c(Br)c1	409285981	XKUAVQHFMSFZMA-UHFFFAOYSA-N	523.181	3.918	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(N)=O)c(OC)c1	409317908	WPKPGDVSRIGCRJ-UHFFFAOYSA-N	613.250	3.861	30	40	KHEB	
CCN(CC)c1ccc(/C=N\N2C(=O)CSC2=S)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	409347368	LYMOICVQOPNVTB-FMCGGJTJSA-N	501.590	3.653	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8859671	QOSSXHVFUKRASI-AREMUKBSSA-N	506.599	3.951	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	9270712	PGFVUDQQMDPESS-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
COc1ccccc1CN/N=C/c1cc(I)c(O)c(I)c1	20761291	FRRUHMWYRDOUIS-QGMBQPNBSA-N	508.097	3.734	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCOCC4)n3)o2)cc1	59418372	BSMCOEMVNFPTSM-OVVQPSECSA-N	505.579	3.581	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2c(C)cc(Br)cc2C)cc1	101313107	HTDAFVDBDMWFBV-INGUHVLVSA-N	523.474	3.919	30	40	KHEB	
CSCC[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	102910708	XXJAWURHMFMIHM-GOSISDBHSA-N	525.370	3.807	30	40	KHEB	
C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1	150666053	XRWSZZJLZRKHHD-FFWJTSCLSA-N	748.299	3.854	30	40	KHEB	
O=C1c2ccccc2C(=O)[C@@H]2C=CC(/N=C/[C@@H]3C(=O)NC(=S)N(c4ccc(Br)cc4)C3=O)=C[C@H]12	408741987	OSPGCISTNCBYLG-WQXFTKDXSA-N	534.391	3.649	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OC)c1	408958535	WFACPIPTXYCCAJ-PNPAMGJOSA-N	635.512	3.765	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409050688	YNOTYGYVEPUECW-ZUCAMLDZSA-N	714.591	3.812	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409314432	SSHFVTUITLBRTC-LBPRGKRZSA-N	503.309	3.926	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C)cc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CC(C)(C)CN(C)C	97981004	YKPQKQXSKMJVKZ-PNJMJVHGSA-N	559.758	3.793	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1	98047931	XETLBMSOOBUTGI-AREMUKBSSA-N	569.724	3.535	30	40	KHEB	
O=[N+]([O-])c1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Sc1ccc(Cl)cc1	100368944	ASYQYPFTKIQMIX-QQXSKIMKSA-N	557.036	3.704	30	40	KHEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(I)c(OCc3ccccc3F)c(OC)c2)C1=O	100950009	YAXNJCPUIQOHRJ-DHDCSXOGSA-N	536.297	3.666	30	40	KHEB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	253617956	CIWBQSYVNNPZIQ-PYRXSPMBSA-N	504.595	3.818	30	40	KHEB	
C#CCOc1c(Cl)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408950207	MDGRVGINYVUXCG-RXKYXHDOSA-N	591.448	3.526	30	40	KHEB	
COC(=O)COc1cc(N(C)C)ccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O	409289330	FVHLIFVCXYVGOK-UHFFFAOYSA-N	501.381	3.782	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	409347121	MKHOAMZVSCMSHH-UHFFFAOYSA-N	552.341	3.981	30	40	KHEB	
NS(=O)(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	9242813	YTNWNDDEMNWGEZ-FQEVSTJZSA-N	513.915	3.679	30	40	KHEB	
CC(=O)OCC(=O)[C@]12OC3(CCCC3)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]12C	299888870	ILKJAFIWWBXGDU-QFXPAFRNSA-N	502.579	3.524	30	40	KHEB	investigational
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1ccc(I)cc1	408741719	NKYRTKJYVZCIMC-UMXKZIAQSA-N	528.169	3.820	30	40	KHEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2)cc1	409197008	ZQUFPJJFYIGRPB-MIXAMLLLSA-N	528.617	3.622	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1cccc(F)c1	409361766	QTKZGYNDLNEFPK-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1I	409387014	SLUKWOUSUMJFFY-LICLKQGHSA-N	523.304	3.919	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1	409407711	NTUPCSHFCMHNQM-PCNTZYQVSA-N	509.946	3.516	30	40	KHEB	
N/C(=N\[C@H]1CCCC[C@@H]1/N=C(\N)NC(=O)Nc1ccc(Cl)cc1)NC(=O)Nc1ccc(Cl)cc1	35386713	XUMJSQLZJAFCRW-ROUUACIJSA-N	505.410	3.877	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	97973017	MPNMHFPNHIKNOA-PZIBSJIKSA-N	590.672	3.637	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C3[C@H]4C5C6[C@@H]4C([C@@H]2COS(=O)(=O)c2ccc(C)cc2)[C@H]6[C@H]53)cc1	100970547	QYMXRSPBZWPUFR-QAYJCMAESA-N	500.638	3.644	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccc([N+](=O)[O-])cc3)cc2Br)C(=O)NC1=S	408903370	RUSRTRMBDJKWJB-CXUHLZMHSA-N	532.372	3.758	30	40	KHEB	
COc1cc([C@@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc(OC)c1O	524729458	UUSQMOULYHHTLU-GDADJYJGSA-N	543.956	3.561	30	40	KHEB	biogenic
COc1cccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN(C)C)c1OC	102529911	KWEUDPXTJXKJEN-NXLSWJSLSA-N	504.587	3.571	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2cccc(C)c2)c1C	408940329	BUXJDKOSCHUWBU-XNEOADJKSA-N	575.666	3.923	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	408943550	FWBDCEAYCZOCIG-RSADXTLYSA-N	619.631	3.694	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408944920	GZYZECOXTYTKMO-DTJLTPKNSA-N	649.657	3.703	30	40	KHEB	
C=CCOc1c(I)cc(I)cc1/C=N\N[C@H](O)COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408956037	RCGZRBCMQVPBHL-UALNODDKSA-N	776.366	3.981	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OCC)c1	408957362	STRALQMKCONSIY-IAOUCNKTSA-N	696.539	3.998	30	40	KHEB	
C=CCOc1c(Br)cc(C(c2c(O)n(C)c(=S)n(C)c2=O)c2c(O)n(C)c(=S)n(C)c2=O)cc1Br	409064753	FDEUNTZTXZUCPL-UHFFFAOYSA-N	646.383	3.901	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OCC(=O)N1CCOCC1	1531276667	NILOFVUGXZXKEW-MZJWZYIUSA-N	547.837	3.885	30	40	KHEB	
CC[C@@H](C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3288233	NCVFFHDPSNSSRR-GOSISDBHSA-N	540.671	3.539	30	40	KHEB	
CC(=O)c1c(-c2cccc3ccccc23)c(C#N)c(=S)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1-c1ccccc1	5956207	IOXMZMWJCFYGHZ-DQPHOHOGSA-N	542.613	3.751	30	40	KHEB	
COC(=O)[C@@]1(Nc2ccc([N+](=O)[O-])cc2)C(C(=O)c2ccccc2)=C(OC)C(=O)N1c1ccc(OC)cc1	8838057	FHBMGWAZPJZQQZ-HHHXNRCGSA-N	517.494	3.715	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102528741	MOADJYQNZZGAGN-CZNAVJSXSA-N	524.614	3.637	30	40	KHEB	
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl	102959810	SYLQEBXCTCZZBX-KZJFBPRGSA-N	543.024	3.796	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cccc1OC	107848833	PIKZEGAYAYDUHH-CSJROMOCSA-N	576.671	3.615	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)cc1	408951272	MYSZHONYXJLFFK-HNSSEULUSA-N	599.644	3.658	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccccc1OCc1ccc(F)cc1	408954972	PWCXWUMMQRBAHU-OCXLSZSESA-N	592.624	3.925	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(=O)N2CCOCC2)c1	409279788	IKXKMLHQNCPDJI-UHFFFAOYSA-N	527.419	3.576	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OCC)c(OC)c1	409317522	UUMHTEKPIRHECJ-UHFFFAOYSA-N	532.391	3.953	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	98045773	NBZCWOOWJURDBG-AQIZGWBQSA-N	676.529	3.994	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1cccc(Br)c1	102532942	IAIDIVZXWFTCLH-PGVNHDJNSA-N	532.435	3.944	30	40	KHEB	
COC(=O)C(C(=O)CSc1nnc2n(Cc3ccc(C)cc3)c(=O)c3ccccc3n12)=C1Nc2ccccc2N1	103132561	XTINVNYTOKEZST-UHFFFAOYSA-N	552.616	3.984	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCC(=O)OCC	409319133	APMFCMDTDIGEIQ-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O[C@H](C)C(=O)O)c([N+](=O)[O-])c1	1531311891	HWWWBVWYXYQFHZ-MIDUAYCOSA-N	503.309	3.754	30	40	KHEB	
COC(=O)[C@@H]1C(=O)C(C)=C2O[C@]3(C[C@]2(C)[C@@H]1C)[C@H](C)[C@H](OC(C)=O)C[C@H](C(C)(C)O)[C@@]3(C)CCC(=O)O	2332242374	KTIJRVDYKHAWSI-SKSMDZIUSA-N	522.635	3.664	30	40	KHEB	
C=CCOc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)c1	8896442	HHMGSZLCMVSJRF-SANMLTNESA-N	506.599	3.949	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\C=C\c3ccccc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	9439346	NKUALRRNJAQPLL-YHIOSTQLSA-N	500.576	3.555	30	40	KHEB	
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1C	82178564	VLAKUWKCSQBCLQ-NHPCEFOQSA-N	658.682	3.506	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409108346	WHORMUDRNGCJLU-NTWBUQQASA-N	547.677	3.686	30	40	KHEB	
O=S(=O)(c1ccc(/N=C/c2ccc(N(CCO)CCO)cc2)cc1)c1ccc(/N=C/c2ccc(N(CCO)CCO)cc2)cc1	4830822	JNWXXRGORSPZKD-DKKRNIPZSA-N	630.767	3.603	30	40	KHEB	
Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)S[C@@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1	8682489	VJSXQLSQRFNGLH-GZBHXMGRSA-N	515.638	3.738	30	40	KHEB	
COc1ccc(OC)c(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3C)c2=O)c1	13757622	ZECPTQXXJGLLFK-JSTWGCDDSA-N	511.603	3.675	30	40	KHEB	
C#CCN(Cc1cc2c(=O)n(C)c(COC(C)=O)nc2cc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1	100454298	XPEUSHABIAJLCS-UHFFFAOYSA-N	544.011	3.615	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102514815	LQWSTLZAOATADQ-KXDYMIPJSA-N	536.625	3.561	30	40	KHEB	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N(CCC#N)CCN(C(=O)N[C@H](Cc1ccccc1)C(=O)OC)c1ccccc1	104317498	QJOYQYIYCHPHIA-URLMMPGGSA-N	599.688	3.696	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1Cl	408969665	RSNJXGMZHXJXNJ-RDRPBHBLSA-N	539.036	3.837	30	40	KHEB	
COc1ccc2c(CCN/C(=N\C(=O)CN3CCN(c4ccc(F)cc4)CC3)Nc3nc(C)cc(C)n3)c[nH]c2c1	35999826	HMSDANBBMAGKNP-UHFFFAOYSA-N	558.662	3.671	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c(C)c1	98047044	QILSRHYTVWZNHW-HHHXNRCGSA-N	536.625	3.878	30	40	KHEB	
CCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102721282	UEVYMKGCYFKROR-IUKMQXEJSA-N	503.555	3.955	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c1C	102930698	KLOXJEPCPFNXET-BUANBSPESA-N	530.021	3.606	30	40	KHEB	
COc1ccc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc1OC	118920393	XSSDYVBLIAUMQJ-QHYHDUPQSA-N	553.696	3.988	30	40	KHEB	
CCOC(=O)c1ccc(N=C2S/C(=C\c3cn(CC(=O)N4CCOCC4)c4ccccc34)C(=O)N2C)cc1	408962968	WMQCYMKOSHPNAI-VYKPKEDGSA-N	532.622	3.911	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2	2154887	LCMKORRIORPUCT-FNGUVFISSA-N	543.464	3.634	30	40	KHEB	
COc1ccc(C2(c3ccc(OC)cc3)NC(=O)N(CC(=O)Nc3ccccc3SCC#N)C2=O)cc1	13163548	GJOFICBIECVMFJ-UHFFFAOYSA-N	516.579	3.754	30	40	KHEB	
CCOc1cc(/C=N/n2c(C)c(SC)c(C)c(C#N)c2=O)cc(Br)c1OCC(=O)N(C)C	14129599	HRXMRKJXJHBEIC-OPEKNORGSA-N	521.437	3.569	30	40	KHEB	
CCCCCCCCCCN[C@H]1C[C@@H](O[C@@H]2C[C@](O)([C@H](O)CO)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	82175181	DOGXVRNDXNVZFB-XUZKDDFASA-N	685.811	3.565	30	40	KHEB	
CCCC[C@H](NC(=O)[C@@H](C)NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	85907109	VPBDKCJWEFIYJT-CRKMRYFVSA-N	587.758	3.906	30	40	KHEB	
C=C[C@@H]1C[C@]1(N)C(=O)N(C(=O)[C@@H]1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)S(=O)(=O)C1CC1	98043810	YLAFMPDBVVAXIY-QGQNBIQGSA-N	748.299	3.935	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	100162465	WGOPQQCJAMKCNL-QLBJFCOMSA-N	557.578	3.976	30	40	KHEB	
CCOC(=O)[C@](NC(=O)Nc1ccc([C@@](O)(C(=O)OCC)C(F)(F)F)cc1C)(OCC(F)(F)F)C(F)(F)F	103129902	IJSUWNFKRVZSTL-MSOLQXFVSA-N	572.377	3.830	30	40	KHEB	
CC[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@@H]2[C@H]5O)[N@+]3(CC(=O)O[C@H]2CC[C@]3(C(=O)OC)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H]1O	253531194	VTRDANCBYRZCRZ-AHVPZSGXSA-N	801.998	3.506	30	40	KHEB	biogenic
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	409405906	IUMWHUCITNKRAY-JLMKVHRTSA-N	528.275	3.594	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531319224	GYUYYJICEPLXLF-WBBAFLOHSA-N	602.442	3.709	30	40	KHEB	
C/N=C(\c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(/C(=N\C)N4CCOCC4)cc3)cc2)cc1)N1CCOCC1	4801944	RAYNINXLDOOMSE-BNRZXNFUSA-N	568.678	3.608	30	40	KHEB	
CCOCCCn1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nc2ccccc2c1=O	17595758	LEIIXSXKUWYFJH-UHFFFAOYSA-N	571.725	3.805	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1	100262791	PGTHUSBBNJWIFP-MKWGYRPRSA-N	534.634	3.770	30	40	KHEB	
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](OC)/C=C\C=C(\C)C(=O)NC(=C(/C=N\C(C)(C)C)C1=O)C2=O	104169230	MCWXLLZNLHMYJE-PVVGNPPASA-N	643.778	3.648	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	408925657	SENSNVGWXOSFCI-KYRGTEIWSA-N	565.607	3.567	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)c(OC)c1	408957662	UBPBOTKXVOTTSO-XQFWEPFESA-N	629.670	3.666	30	40	KHEB	
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(OC)c1OC	409147300	WGLAORWQWQLOQF-KQWNVCNZSA-N	523.611	3.944	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N3CCN(C4=NCC(C)(C)S4)CC3)C[C@H]1C)C2=O	1547139467	QPMOESPVOJGAPT-PWECECGKSA-N	520.051	3.663	30	40	KHEB	biogenic
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	2120476	JMEUVOSEDKKFKU-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)sc2nc3ccccc3n12	16807462	VEVOKOKOZXKQPH-HXUWFJFHSA-N	508.625	3.829	30	40	KHEB	
COc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCCN2CCOCC2)cc1	96400516	UVXVIKFQOCPRHN-ZAROTGLESA-N	518.586	3.656	30	40	KHEB	
COc1ccccc1NC(=O)/C(C#N)=c1\s/c(=C\c2ccc(OC(C)C)c(OC)c2)c(=O)n1-c1ccccc1	100964592	VTKSDAXKZQJQOT-OAKVWFCFSA-N	541.629	3.845	30	40	KHEB	
COc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)Nc2ccccc2)=C(C)N=3)ccc1OCC#N	408985829	NONKIOVLVCRUKM-HPFVHPJRSA-N	536.613	3.785	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	409291975	FAJOZXINXVVENV-UHFFFAOYSA-N	581.221	3.874	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=Nn1c(O)nc2ccccc2c1=O)Nc1ccccc1F	409364610	XQNDBSZVQUQUSH-UHFFFAOYSA-N	511.307	3.903	30	40	KHEB	
COc1cc(/C=N/Nc2cc(N(C)C)nc(C(C)C)n2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	9299676	KMVGKZXBVDVGNQ-ZVHZXABRSA-N	514.564	3.797	30	40	KHEB	
CC1(C)CC(=O)C2=C(C1)N(Cc1ccc(F)cc1)C(=O)[C@]2(NS(=O)(=O)c1ccc(N)cc1)C(F)(F)F	97957228	ROPSHQREANQUJF-QHCPKHFHSA-N	525.524	3.673	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@H]2c2cc(OC)ccc2OC)nc1C	102691707	NIMINMSPHOFTKG-YDJIHCHBSA-N	524.551	3.890	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N=3)cc1OCC	408767678	GEMZLYDGNGJILX-RNHBDSLOSA-N	510.637	3.823	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408925765	SWODIBDKOMSJER-FVIVVMBBSA-N	522.648	3.661	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(N(C)C)cc2)c1C	408957935	USRGXIIKHWETEE-NZWWBEKWSA-N	604.708	3.681	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C(C)C)c(OC)cc1C	408958942	XMWIEJAHFCAGHW-OQBWMJACSA-N	554.644	3.648	30	40	KHEB	
C=CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409035626	QLFTXFKCBDGPJW-YLKQWKBVSA-N	615.708	3.890	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc1OC	409204739	JUAVGWUNYVXJIS-SEJMYLSOSA-N	529.352	3.690	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1	1531325242	COCMJTFVOFGAOX-JEWIKEISSA-N	527.419	3.792	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	1531351596	YOIHZEWMIFSHID-ZCUUTASWSA-N	533.335	3.935	30	40	KHEB	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/CCc3ccc(O)cc3)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1614469828	HPDKBPXHXBGCAY-OIXNNJACSA-N	523.670	3.718	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(O)c(Br)c4)c(=O)n32)cc1	2189753	UKMYYFVAPZGWGM-CVGPFBNFSA-N	555.450	3.831	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1	6079846	ORTFQCKGQOUGRB-HXUWFJFHSA-N	527.426	3.859	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl	32635086	NRTYYGBSGAVOQS-BQIFBJFJSA-N	508.449	3.510	30	40	KHEB	
CC[C@H](C)n1c(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	97978978	YFGLTJZIXNVBMW-QFIPXVFZSA-N	689.886	3.919	30	40	KHEB	
COc1ccc(CN2CCN(c3nc4ccccc4nc3[C@@H](C#N)C(=O)NCCc3ccccc3)CC2)cc1OC	102446564	IQNPQHXDYGHFCE-RUZDIDTESA-N	550.663	3.935	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102878357	VMRSGNWCMRUIAF-LODGOHBISA-N	550.652	3.951	30	40	KHEB	
O=C(Oc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	102964585	HQGOPGKMRDNCOC-PCLIKHOPSA-N	539.526	3.953	30	40	KHEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3ccc(C)cc3O2)s1	224302014	PSCVGPAGNPANSU-IBGZPJMESA-N	518.642	3.728	30	40	KHEB	
O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)[C@@H]1/C=N/c1cccc(I)c1	408740075	CWTOCVKSCUKORT-UMXKZIAQSA-N	528.169	3.820	30	40	KHEB	
CCOc1cc(Br)c(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408943720	GAZWNOAOINJRLD-BFLMKNSRSA-N	635.512	3.767	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	408953124	ONIBBOLBDXLADT-VGPIUYNASA-N	613.023	3.819	30	40	KHEB	
CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c2=O)=N1	409042386	KLIFPSJXAZANKN-FNGUVFISSA-N	711.319	3.910	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(C#N)cc2)ccc1N1CCCC1	5941317	RTZFQFDAFCGBGK-UHFFFAOYSA-N	506.584	3.985	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)/N=C2\N=C/C(=N/Nc3c(C)n(C)n(-c4ccccc4)c3=O)S2)c1	6173244	WKKQNONLJNWHLF-SJUOWKMSSA-N	588.115	3.908	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)(C)C)cc1	9007809	BZSBPZPSWIHHPU-VWLOTQADSA-N	502.615	3.851	30	40	KHEB	
CCCCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1	13800051	VOVAPRHGZUJWEP-JOCHJYFZSA-N	514.630	3.984	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C\c3nc(C#N)c(N4C[C@@H](C)O[C@H](C)C4)o3)SC2=S)cc1OC	15227216	YNMARXAKXJLTRP-KJACSUPHSA-N	514.629	3.621	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1ccc(C(=O)OC)cc1	20266690	LJSMEZIDSLSSOS-DEOSSOPVSA-N	508.571	3.555	30	40	KHEB	
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1C	82178562	VLAKUWKCSQBCLQ-VOXFHEFUSA-N	658.682	3.506	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1Br	408797999	DGOWVKOBCKIMGY-CVGPFBNFSA-N	555.425	3.712	30	40	KHEB	
COc1ccc([C@@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc1OC	9123507	WACXETGTFQRHBB-RUZDIDTESA-N	504.587	3.728	30	40	KHEB	
COc1cccc(C(=O)COC(=O)c2ccc(NC(=O)C[C@H]3S/C(=N\c4ccccc4)NC3=O)cc2)c1	22842449	BBQLTTBFKXNZNF-HSZRJFAPSA-N	517.563	3.983	30	40	KHEB	
C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864254	CLBUPIVSYQYLLB-LJQANCHMSA-N	543.592	3.864	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)O	408779188	BPKLCLGSCFSRFI-CXUHLZMHSA-N	519.735	3.961	30	40	KHEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1I	409140553	FLIDEYIENFPXIY-CIAFOILYSA-N	589.411	3.637	30	40	KHEB	
CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	8859564	KHSVSIPPFLBBAG-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1Br	33673596	MYGMDXLQIZRDEE-ZUNHGIIWSA-N	522.392	3.642	30	40	KHEB	
COc1ccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]23)cc1OC	70687707	WOQBIFKPOPOTNT-HGOGZKLYSA-N	542.717	3.755	30	40	KHEB	biogenic
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C	102515278	BRSACNRPBVVMJM-ZZIWUOEGSA-N	566.611	3.543	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Br)c2)cnn1-c1ccccc1	102541243	RYCGZARPNXFTOI-MOBKVPTQSA-N	509.404	3.927	30	40	KHEB	
C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1cc2c(s1)CC[C@H](C(C)(C)C)C2	103118813	ASZNKQREWBEHHW-HOCLYGCPSA-N	542.731	3.687	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(F)cc1)C(C(=O)OCC)=C(C)N=2	408800642	QINBNNKUNTXGQY-CVGPFBNFSA-N	510.974	3.603	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)cc(OC)c1OC(C)C	408957715	UENQATRDTPRLDJ-SIRAEACFSA-N	682.512	3.608	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)cc1	408958666	WHGXAFGJNZZSHC-BVTFRONHSA-N	592.624	3.925	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)cc3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409089164	NHDHNDZKOBWGID-KZVLXBEFSA-N	521.042	3.659	30	40	KHEB	
COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c(OC)c1	8791758	IUERWQBFRAEVQI-WUKOTQDVSA-N	503.507	3.511	30	40	KHEB	biogenic
CCOc1c(Br)cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)cc1OC	9504213	KTIJPUFOIAPUGE-OAQYLSRUSA-N	505.409	3.683	30	40	KHEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cccc4ccccc24)C(C(=O)OCC)=C(C)N=3)c1	14407807	VXYWHFYNDYFWQA-NTWBUQQASA-N	508.599	3.964	30	40	KHEB	
Clc1ccc(-c2ccc(/C=N\Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1Cl	33395584	OLZHLCRPFPRWMH-QFEZKATASA-N	504.378	3.558	30	40	KHEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NCCOc2ccc(CCC)cc2)S1(=O)=O	224588102	KHFUKTWCKIFELR-UHFFFAOYSA-N	500.617	3.918	30	40	KHEB	
COC(=O)C1=C(C)N=c2s/c(=C\c3cn(CC#N)c4ccccc34)c(=O)n2[C@H]1c1cc(Cl)ccc1OC	408943641	LRHFFNKZABZVQF-IZBTWGKQSA-N	533.009	3.548	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(Br)cc1O[C@H](C)C(=O)O	409283889	QNYHNXYDOJPOPD-SNVBAGLBSA-N	539.180	3.973	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	1531339344	KOFBVRVGXDFASQ-KIBLKLHPSA-N	536.770	3.810	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Br)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	2613129	XVDNLPRKKSQEHD-VZIOXZNFSA-N	555.450	3.744	30	40	KHEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N/Nc1ccc(OCCN2C(=O)c3ccccc3C2=O)cc1	4013052	XYQCQOSBCHYXJZ-MHTZHOPKSA-N	568.586	3.769	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnc(N)s2)NCCc2c[nH]c3ccc(Cl)cc23)n1	18077337	MUZVBCVATJJLEG-UHFFFAOYSA-N	516.056	3.581	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97954428	GWIDEMCVTGCUGI-UZTOHYMASA-N	536.625	3.718	30	40	KHEB	
N#C/C(C(=O)Nc1ccc(F)cc1)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	100989054	LUPHKYFJTBHGNO-HVXMNXMMSA-N	520.383	3.942	30	40	KHEB	
CCOC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)[P@](=O)(/N=c1\sn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC)OC	101462415	XVHGLMXQAYGQDX-OMSZCGRJSA-N	607.498	3.656	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc(Oc3ccccc3)c2)cc1	102429896	OMEMLLGNUBXMSD-UUALVTFQSA-N	513.594	3.814	30	40	KHEB	
CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)cc(I)c1OCC(=O)O	409333086	BUVWUVASXPMHQV-QIZSJGAPSA-N	559.407	3.985	30	40	KHEB	
C=C[C@@H]1C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@@]4(O)NC(=O)[C@@]5(O[C@H]45)C(=O)[C@@H]31)[C@@H]1[C@H](C)C[C@H](C)C[C@@]21C	514287844	VRBMSPMIYHBFDQ-QFIQKUFFSA-N	503.639	3.828	30	40	KHEB	biogenic,in-vitro
C=C(C)/C=C/C1=CC[C@@H]2[C@H](C[C@@H]1C)OC(=O)[C@@]21C[C@@H]2C[C@@H]3C(=O)C(=O)O[C@@H]3C[C@H](C)[C@]2(O)C=C1C(C)=O	2061000563	BCYAJETWSSWZIJ-YWBNJFBXSA-N	508.611	3.810	30	40	KHEB	
CN1C(=O)N(C)[C@]2(c3ccccc3)N=C3SC4=C(C(=O)c5ccccc5C4=O)N3N[C@]12c1ccccc1	1060133	IQQMFWLPALEOJT-WUFINQPMSA-N	507.575	3.903	30	40	KHEB	
Cc1cc(C)c2nc([C@H](C#N)C(=O)c3nc(N4CCN(Cc5ccccc5)CC4)ncc3Cl)[nH]c(=O)c2c1	3186612	LOTDBDRYMIPTKN-OAQYLSRUSA-N	528.016	3.796	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN(C)C)cc(OC)c1OC	9008160	YFEWFMIXWWBLBY-ZHHPLPSFSA-N	524.570	3.841	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(=O)OC)cc1	9374165	CSNACBOZTUVUQC-CRJQIMHWSA-N	506.599	3.950	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(Cc3ccccc3)CC2)C(=O)c2ccccc21	101082081	AAFMPHWHUFNPNC-UHFFFAOYSA-N	566.477	3.836	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)O)c2c1C(=O)/C(=N\Nc1ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)c3ccc(S(=O)(=O)O)cc13)C(S(=O)(=O)O)=C2	169357861	GLYGUVLXVFKNKD-HEDYODHQSA-N	779.765	3.847	30	40	KHEB	
CCOc1cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc(C(=O)O)cc1	408939352	BFBPABYKVYHHCD-XQFWEPFESA-N	662.696	3.883	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(Cl)cc1/C=N\N[C@@H](O)COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)cc1OCC	408946193	IFMLXVITHXAYJR-MKVNXLJRSA-N	683.940	3.565	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O	409292727	FYKNPMSYHYYNKY-SNVBAGLBSA-N	539.180	3.973	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(OCC(N)=O)c(Br)c1	1531162019	RPBVSEPHYWFCSS-MRUKODCESA-N	536.224	3.965	30	40	KHEB	
CCCCCCCCCCCCCCCC(=O)NCC(=O)N[C](C[C@@H]1C=NC=N1)C(=O)N[C@@H](CCCCN)C(=O)O	1560408834	RMHFNGBQEHAUNN-RPBOFIJWSA-N	577.791	3.802	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@H]1c1ccc(C(C)C)cc1	59677999	HBFNHSHNBRWOPC-ZDQFFALBSA-N	501.608	3.824	30	40	KHEB	
COc1ccc(S(=O)(=O)N/N=C\c2cn(Cc3ccccc3)nc2-c2ccc(OC)c(OC)c2)c(OC)c1	97965715	GFLATHLDHPHDFG-NTFVMDSBSA-N	536.610	3.945	30	40	KHEB	
C/C(=N/NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(OC(F)F)cc1OC(F)F	97980891	XTGHGHKZVDKFSE-WKIKZPBSSA-N	550.556	3.621	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)c(OCC)c4)c(=O)n32)cc1	100224079	WDSODUKVOIEHSL-KDSDTBODSA-N	534.634	3.770	30	40	KHEB	
COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)cc(I)c1O	102922509	VVPUVGDLVTUTHK-GENGVREBSA-N	552.394	3.573	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(Cl)cc1	103789188	FYYYMTJXOQOVHV-MTGKDYNDSA-N	577.968	3.905	30	40	KHEB	
CCOC(=O)[C@@H]1C[C@@H]2/C(=N/NS(=O)(=O)c3ccc(C)cc3)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1	254286847	HVRUNGCAGCMEOE-BMURCQKOSA-N	547.699	3.523	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCNCC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@@H](OC(C)=O)[C@H]1C	263596229	FKKVFHDDYXJFFL-PHNBRTQHSA-N	808.926	3.993	30	40	KHEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc1I	409016237	GAGXAWDSYFEVFD-LDADJPATSA-N	517.323	3.696	30	40	KHEB	
COC(=O)COc1c(OC)cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409282547	OVNBNZLUMZFTHS-UHFFFAOYSA-N	518.364	3.734	30	40	KHEB	
CC(C)(O)C(=O)O[C@]1(C)CO[C@@]23CC[C@]4(C)[C@](O)(CC[C@@H]5Cc6c([nH]c7ccccc67)[C@]54C)C2=CC(=O)[C@H]1O3	514288016	JXESDAACXDJROS-UGUHSDMHSA-N	535.637	3.617	30	40	KHEB	biogenic,in-vitro
COCn1[nH]cnc1=NCCNC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(SC)cc1	1547138930	WIZRSYRUSFVYJZ-AGALUIKZSA-N	686.187	3.834	30	40	KHEB	
C=CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(C)C)cc1OCC	9350478	DWRMXJBOBMPKSC-BFLOGMOSSA-N	506.599	3.957	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	16682394	KZNGNOXXKFAORJ-XOYGFPHKSA-N	525.026	3.894	30	40	KHEB	
CCOC(=O)c1ccc(S(=O)(=O)Nc2nc3cc(S(=O)(=O)/N=C4/CCCCCN4)ccc3s2)cc1	17546315	WDJQTYXRRRRHRI-UHFFFAOYSA-N	536.657	3.525	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2ccc3c(c2)OCO3)cc1OC	85413568	NIBLBALIWZDOAD-VWLOTQADSA-N	517.490	3.940	30	40	KHEB	
CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H]([C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@@H]43)[C@@H]1C2(C)C	100070324	JGUYJMIAKPTIAH-QRINDYATSA-N	562.744	3.613	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1c(Cl)cccc1Cl	408951666	NHFLQEPHAIWRGD-GFSBBMITSA-N	537.400	3.514	30	40	KHEB	
C#CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c1	408983668	GYUTUWHQJHVIHM-SOEBIRPASA-N	520.610	3.948	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc1OC	409180045	VTWZZVSWYYYPIE-SFQUDFHCSA-N	550.399	3.858	30	40	KHEB	
Cc1ncsc1-c1ccc(CNC(=O)C2=[N+](/C(O)=C(/NC(=O)C3(C#N)CC3)C(C)(C)C)C[C](O)C2)cc1	1560403730	JUGRLYSKYGUYSC-UHFFFAOYSA-O	521.643	3.690	30	40	KHEB	
CCOc1ccc(CCNC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C(=O)OC)cc3)S2)cc1OCC	8856088	VKKGMRCKQVRCDT-JIDDHEAESA-N	527.643	3.971	30	40	KHEB	
O=C(C[C@H]1S/C(=N/c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	14361389	BSHYHCCJNRUKNU-DEKGPOLGSA-N	506.550	3.787	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	33695013	DOLWVJGVCCXVQC-FQEVSTJZSA-N	516.023	3.629	30	40	KHEB	
COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)cc(OC)c1OC	70707367	KJDXRTHTLSYZDU-DZCITIIWSA-N	533.533	3.520	30	40	KHEB	biogenic
CCOc1ccc(OCC)c(N2C(=O)NC(=O)/C(=C\c3ccc(OCC#N)c(I)c3)C2=O)c1	103842906	INNANJVSWNQCCB-LFIBNONCSA-N	561.332	3.657	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@@H]1C=Nc1ccc(I)cc1	408534386	LSRHXTYABSFPNZ-CQSZACIVSA-N	512.101	3.655	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)ccc1OC(C)C	408938474	AMEWPWVSWIVRLY-OZZGVXJDSA-N	561.035	3.648	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2C#N)c1	408944577	GUORPYILICMPEC-JPANIFDASA-N	599.644	3.658	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	409033050	KUGWLWDJYOOQEY-ABBNRAPFSA-N	546.645	3.606	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccc(C)cc1	409401089	AEWMINORNGHLTQ-BSWISCRUSA-N	585.398	3.767	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409403187	HBMJNAZWZRHIGA-PCNTZYQVSA-N	603.388	3.988	30	40	KHEB	
O=C(COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O)N1CCOCC1	1531385244	UBRXTPGEBXPQBZ-STBIYBPSSA-N	547.409	3.946	30	40	KHEB	
CCCCn1cc[n+](C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)c1	2304258	MVUSQLSVOSMZFA-UHFFFAOYSA-O	515.409	3.565	30	40	KHEB	
Cc1nc2c(C)cccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1	53319329	GMJBJVITMABMKA-QFIPXVFZSA-N	539.430	3.624	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1OC	118920384	XSVLJDXXHYPGBB-VQDPEJGYSA-N	583.722	3.996	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823260	DOWUCHSRHIVDRG-NLZIUFDSSA-N	581.488	3.890	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1	8921722	YCNXKJUMBYILDB-XMMPIXPASA-N	509.559	3.684	30	40	KHEB	
Cc1c(NC(=S)N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C	13638626	TVZKMJSWTIHPKZ-UHFFFAOYSA-N	505.625	3.607	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102518186	MHOKACYDRQECBN-NXLSWJSLSA-N	512.603	3.793	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	102862373	AIEQVXNGDOPABJ-SBXHHDGASA-N	506.990	3.588	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@@H]1c1cccs1	408770341	WIWJCRCTAKMVLR-JKALPCAWSA-N	544.452	3.525	30	40	KHEB	
CCOc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1	408969771	UFHHADPIWJMGLM-NDZAJKAJSA-N	536.608	3.713	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C2\[C@@H]3[C@H]4/C(=N/Nc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])[C@@H]5[C@H]2[C@H]2C[C@@H]5[C@@H]4[C@H]32)c([N+](=O)[O-])c1	585139680	MPIVYDLQRSARCW-TUWUAYGTSA-N	534.445	3.943	30	40	KHEB	
O=S(=O)(NCc1ccccc1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCc3ccccc3)ccc1-2	3098846	DIAJKOPAQPCRQL-UHFFFAOYSA-N	533.631	3.851	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(/CN2CCCCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C(C)C)cc1	33355633	VWOUBTLIPGOIOQ-UYUFHXMSSA-N	546.759	3.865	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(C)c(F)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047249	YPOGPGITBGYWPI-PMERELPUSA-N	535.616	3.736	30	40	KHEB	
C=C1C[C@H]2[C@](C)([C@@H](OC(C)=O)C[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	257414848	FGZLCLGKDVEDKX-IJOLUHMWSA-N	502.604	3.596	30	40	KHEB	biogenic,in-vitro
COc1cc(/C=N\N(C)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OCC(=O)OC(C)C	408602409	NIJNLCDEDLICGG-VEILYXNESA-N	525.654	3.662	30	40	KHEB	
Cc1ccc(COc2c(I)cc(/C=N/NC(N)=S)cc2I)cc1	408886334	GHEDPNGSFWERLY-DNTJNYDQSA-N	551.191	3.950	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC#N	408946810	IQFHDJXJERMERP-BTDJXBJFSA-N	681.338	3.634	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OC	409095552	BLMBFTQGIJGRDK-VCHYOVAHSA-N	500.349	3.862	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c([N+](=O)[O-])c1	409326806	OMBMBCIQMWCSAU-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc3ccccc3n(C)c1=O)C2=O	524730757	WDXCVZOOWPROJB-IWZUZTOOSA-N	548.979	3.690	30	40	KHEB	biogenic
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)c(O)c1	20309555	JHQFYWJNBOFOSA-OAQYLSRUSA-N	507.370	3.618	30	40	KHEB	
O=C1C(Br)=C/C(=C(/c2ccccc2S(=O)(=O)O)c2cc(Br)c(O)c(O)c2O)C(O)=C1O	95736136	OFGMIFSHIIPSLI-UKTHLTGXSA-N	576.171	3.804	30	40	KHEB	
Cc1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)ccc1/C=N\c1ccc2ccccc2c1	104144954	KUTFCXHGWIVEGF-BWAHOGKJSA-N	504.630	3.658	30	40	KHEB	
C=CCOc1c(I)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408949669	LRZUKQRQBISICU-SREUWLBMSA-N	776.366	3.981	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(I)cc(I)c1OCC	408958853	XCKTYIQXFQRPMY-WPZFTOAKSA-N	764.355	3.815	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1cc3cccc4c3n(c1=O)CC4)C2=O	524730771	WXEXQSVBDCEYBO-FSCNSMQBSA-N	560.990	3.709	30	40	KHEB	biogenic
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)nc1C	1105741	CZDCMHOITSRTFM-IBGZPJMESA-N	510.499	3.931	30	40	KHEB	
N#Cc1cc2c(cc1NS(=O)(=O)c1ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c1)OCO2	8892150	KNFRZBJVLLHEBM-UHFFFAOYSA-N	500.876	3.902	30	40	KHEB	
CCCCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	97953108	KRFQKFOVSGPBCV-HHHXNRCGSA-N	536.625	3.937	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c(Br)cc1OCC(=O)N1CCOCC1	1531382826	NRHDVTFOEHLEDE-OCSSWDANSA-N	577.435	3.954	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@@H]1c1ccc(OC)cc1	1845488	YCMCCYUTSAKJKQ-IGSWSUAKSA-N	583.460	3.661	30	40	KHEB	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]1/C=N/OCc1c(F)cccc1Cl	8773014	GPGVQOLLRJUXIH-KXANHWJSSA-N	536.269	3.855	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	9557115	RLGIGHSAXNGRQV-ONOMSOESSA-N	502.567	3.920	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc(Cl)cc2)=C(n2cc[n+](Cc3ccccc3)c2)C(=O)c2ccccc21	13307078	NGHJALIHUKNQBP-UHFFFAOYSA-O	504.975	3.704	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]3c2ccc(OC(F)(F)F)cc2)cc1OC	102055057	KXCITRYVUYSILV-VBKZILBWSA-N	529.471	3.937	30	40	KHEB	
COc1ccc(CC/N=C2\SCCN2C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)cc1	103019280	IPNBGWXPSSUEJC-RQZHXJHFSA-N	506.605	3.860	30	40	KHEB	
COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)/N=C2\N=C3C=CC(I)=CN3Cc3ccccc32)cc1	150478584	RHOKXIUILPPPPE-GNVQSUKOSA-N	634.496	3.617	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Cl)ccc1OC)C(C(=O)OC)=C(C)N=2	408939980	JBIGPZPJKQWKMN-JUTHHCEFSA-N	587.879	3.845	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(Cl)c(OC)c(Br)c1	408956398	RIYMVDUDAGIHQK-JABXYRPJSA-N	611.877	3.632	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O	409311181	FRIPDIHWYLRJBN-GFCCVEGCSA-N	503.309	3.754	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OCC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c1Cl	409408086	PCHJHSZYPYHMSJ-UCQBOQSVSA-N	539.810	3.973	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC	685304	XXMCIKYOKGFHNH-SUAMDDGLSA-N	555.612	3.947	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	2175853	JISSXJZSOHZXIV-RISWYLRJSA-N	597.089	3.880	30	40	KHEB	
O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)c2ccccc21	101082080	QVXWVTQJFLZBNS-UHFFFAOYSA-N	610.486	3.565	30	40	KHEB	
O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	102961794	BSHYHCCJNRUKNU-QTEAAIINSA-N	506.550	3.787	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OCC(=O)OC	103859565	IEAUITPYVYCZOS-XDHOZWIPSA-N	543.370	3.795	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	226453417	XDDUTOXDQMEBNQ-PNZMNKQSSA-N	529.684	3.732	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccccc4OCC=C)c(=O)n32)cc1	408853470	UDNRSIAEVCNCAL-NQCZSQBNSA-N	516.619	3.928	30	40	KHEB	
CN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1ccc(N(C)C)cc1	408960332	DZPIGPBKYNFENZ-CLHPWSKPSA-N	503.628	3.800	30	40	KHEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1Br	409009988	IZCCEIHXYDOEAA-CJLVFECKSA-N	540.439	3.846	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1	20025825	ZHOSCSAVHIWUTD-OAQYLSRUSA-N	503.368	3.889	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Br)ccc1O	20309076	PQJNEZNVOBCVFZ-OAQYLSRUSA-N	519.367	3.594	30	40	KHEB	
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972779	RYCJJXOVKCUVDA-JQBIEYAESA-N	522.446	3.961	30	40	KHEB	
CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)c1	102562307	JKJHMPHNVWSWOS-UUALVTFQSA-N	536.625	3.781	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc([N+](=O)[O-])cc2C)c1C	408937939	AFVKADBQIYEPDD-SQCTWOTDSA-N	620.663	3.831	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc([N+](=O)[O-])cc2)c1C	408955025	PZUDRUNGBBEVRY-KKKOCCAGSA-N	606.636	3.523	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(C)cc2)c1C	408958090	VBIYEBASSQUKIG-VYJIONHGSA-N	575.666	3.923	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(I)c1	1531269299	WOVMVMPAESAKHF-MZJWZYIUSA-N	639.288	3.836	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)cc2c1-c1c(cc(S(=O)(=O)N3CCCCCC3)cc1[N+](=O)[O-])C2=NO	8397646	PRGQNCDNUSVOHQ-UHFFFAOYSA-N	607.667	3.839	30	40	KHEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c1	70699024	SKACJQLPKOBOMY-SJYQVLOXSA-N	542.544	3.992	30	40	KHEB	biogenic
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408801916	WTBCBQQWWGJSRA-LJJBLSSYSA-N	632.451	3.563	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OCC	408951636	UTADOYKFBCLXKM-MLGNGQMDSA-N	688.540	3.831	30	40	KHEB	
NC(=S)N/N=C/c1cc(I)c(OCc2ccccc2F)c(I)c1	409085269	YTEFDWYFNXQJCT-IFRROFPPSA-N	555.154	3.781	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@@H]3N2c2c(Cl)cccc2Cl)cc1OC	32503927	WYVJOLOHBRDASL-RPWPIJLRSA-N	515.440	3.855	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	100155823	PNRZUYMQKYVLTE-XWGVYQGASA-N	527.552	3.968	30	40	KHEB	
C/C(=N\OC(=O)CCS(=O)(=O)c1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2	101195411	YMXIFHOOHHOPNM-VVEOGCPPSA-N	565.482	3.751	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@@]3(O)C2)O[C@H](C)[C@H]1O	257198659	FPRYINMZQWLSPW-FNZHKYNWSA-N	638.802	3.900	30	40	KHEB	
CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCC#N	408766381	CZAMTOYUIPFESA-MHWRWJLKSA-N	531.306	3.567	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409101151	VZARVZRWPZGJDH-QPJBPQEWSA-N	701.583	3.746	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409299019	YHHCHTMQQXUAFG-LLVKDONJSA-N	519.308	3.508	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1cccc(C(=O)O)c1	409358171	KLBQEJGZFODMOY-UHFFFAOYSA-N	571.327	3.875	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(Cl)c([N+](=O)[O-])c1)C2=O	604405105	WKPKANOGRQPWIC-ZIQYAYLKSA-N	643.436	3.751	30	40	KHEB	biogenic
CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	1531347476	HRETXTJEMUSJCZ-IETDBYTCSA-N	501.381	3.818	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1OC	8859245	BQMPXCMHFOZYSQ-JOCHJYFZSA-N	521.397	3.921	30	40	KHEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1	9374651	IIFDMAOMUUYXER-JBCNATCCSA-N	501.377	3.594	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	32506446	VYKHJPWJJNFRDI-CFOWBDCSSA-N	514.547	3.567	30	40	KHEB	
COc1cccc(CN(CCCN2CCOCC2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@@H]32)c1OC	70687485	ZVTQKMMWAIIGFJ-WQFBRVNZSA-N	542.717	3.755	30	40	KHEB	biogenic
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1	97969731	AAQUXUGRDVNUBC-HXUWFJFHSA-N	550.545	3.579	30	40	KHEB	
CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	102922555	LIKREAAFSLEKNN-OKPNVDCHSA-N	569.080	3.870	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(F)cc2)c1C	408958488	VZSMKFLKTBRWNV-XHINSQLVSA-N	579.629	3.754	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	1531325359	ONXMGHYPJOVMFL-DSWROXKMSA-N	570.488	3.858	30	40	KHEB	
CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CCc2ccc(OC)c(OC)c2)C1=O	9601466	CNZSEPRRUPRFEI-UGSMRDLSSA-N	513.616	3.581	30	40	KHEB	
C=CCSc1nnc(NC(=O)[C@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	223496119	FUWQYDKBDNMBMB-LJQANCHMSA-N	518.642	3.728	30	40	KHEB	
Cc1ccc(N=c2nc(N/N=C/c3cc([N+](=O)[O-])cc(Br)c3O)[nH]c(N3CCOCC3)n2)c(Br)c1	408720833	FCXBRZBJCRYZJD-BHGWPJFGSA-N	608.251	3.767	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408923063	OUDGPLIJMNGYBU-HPFVHPJRSA-N	546.645	3.608	30	40	KHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)OCC	409022913	HXSRVXUNQTXJIV-HYARGMPZSA-N	521.570	3.596	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(Br)cc1OCc1ccccc1C#N	409134366	OJHLMNQRLJBSHR-SSDVNMTOSA-N	572.437	3.803	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1OCC(N)=O	409306955	SNEIGNRFLSMSKY-UHFFFAOYSA-N	536.224	3.965	30	40	KHEB	
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2Cc2ccccc2)cc1	9088229	IYBCSTPJLQZPMX-UXHLAJHPSA-N	507.598	3.505	30	40	KHEB	
CCOC(=O)/C(CCCN1C(=O)c2ccccc2C1=O)=N\Nc1cc2c(cc1Br)OCCO2	13739050	JKVCFVKRHIQEEK-UQQQWYQISA-N	516.348	3.628	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cc(Cl)ccc3O)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	20308940	JUCHENIQOTYPTO-OAQYLSRUSA-N	504.967	3.601	30	40	KHEB	
COc1cc(-c2c(C#N)c(N)nc(S[C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)c2C#N)cc(OC)c1OC	53287824	KGGSTVNFSLKICH-FQEVSTJZSA-N	533.541	3.663	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccccn4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257198640	FFCDTGWYWBXBEK-OBNAFZFFSA-N	638.802	3.900	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@@H]1C=Nc1ccc(Br)cc1	408533206	JOQAZZCBQSLOCS-CQSZACIVSA-N	512.101	3.655	30	40	KHEB	
CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc(I)c1OCC(=O)OC	409045222	IAXNLSXACLMVSH-UMDHDWCXSA-N	546.177	3.956	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O	409049591	WXECWSDIALBRRT-XNTDXEJSSA-N	504.134	3.890	30	40	KHEB	
COC(=O)COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1OC	409279555	HUBHMLSOMNNBCY-UHFFFAOYSA-N	502.365	3.899	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1O[C@@H](C)C(=O)OC	409284513	RMEOYMAJPRYYFZ-AWEZNQCLSA-N	501.381	3.610	30	40	KHEB	
CCOC(=O)COc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	1531384241	FPLSDHHYXMDOOW-JFLMPSFJSA-N	502.483	3.804	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/C(C)=O)NC2=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1	8399503	WLHPOSAIKMOQKS-YVLHZVERSA-N	525.402	3.640	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc1	8452217	DKGGGZASZXJBTA-QXHVWWCLSA-N	534.634	3.770	30	40	KHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@H]2c2ccc(Br)cc2)cc1	20281813	DHPWFWXPYSLHCC-QHCPKHFHSA-N	528.447	3.720	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193229	JBLYBNUPDZEBBE-QTEAWJPNSA-N	517.626	3.841	30	40	KHEB	
Cc1cc(Br)c(N=c2nc(N/N=C\c3cc4c(cc3[N+](=O)[O-])OCO4)[nH]c(N3CCOCC3)n2)cc1Cl	408719471	MPAKEGXOHSGJDE-MRUKODCESA-N	591.810	3.681	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409319827	MHRZUXXPBCFALU-UHFFFAOYSA-N	536.770	3.810	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C2)[C@H]1c1ccc2c(c1)n(C)c(=O)n2C	604404427	NGDZJPBTBZRNAV-FOUQJDIMSA-N	608.047	3.559	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1	1531275171	BAPQFTVMCUONLO-WOLHVBPDSA-N	532.391	3.951	30	40	KHEB	
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)[C@H]1Cc2ccccc2CN1C(=O)c1ccco1	2654902	UZTIRZAOWFDEFG-HSZRJFAPSA-N	520.611	3.736	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCC=C)cc3)c(=O)n2[C@H]1c1ccc(OC)cc1	2704408	MOMPRYTYPDCYRK-PBMMVTTKSA-N	502.592	3.538	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCN(C)C)cc(Br)c1O	27662450	TWVNQGYMQMGPRM-HXUWFJFHSA-N	503.393	3.920	30	40	KHEB	
C=CCn1c(=S)[nH]c(O)c(C(c2ccc(OC)c(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c2)c2c(O)[nH]c(=S)n(CC=C)c2=O)c1=O	79204105	SDAMSXUWASHSPW-PZJWPPBQSA-N	688.832	3.878	30	40	KHEB	biogenic
O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	102947629	FJJDHBQNYREEEI-WEMUOSSPSA-N	575.872	3.968	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1cccs1	408769295	MMJQOGAOIBHRDR-SQWSFHKJSA-N	574.478	3.533	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Br)c(OCC(=O)O)c(OC)c1	408788299	JMFJKIMEMLBRQW-IBGZPJMESA-N	514.328	3.663	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(Cl)c(O)c(OC)c4)c(=O)n32)cc1	408851888	BCYIMKFAWUKMRT-LJJBLSSYSA-N	541.025	3.731	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3ccc4c(c3)OCO4)c(OCC)c2)C(=O)NC1=S	408901866	ICVAMVAHKVVSKV-LZYBPNLTSA-N	545.411	3.968	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2C)o1	408950673	MMGIOAZBFBPGLR-FACGKSROSA-N	593.593	3.684	30	40	KHEB	
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(I)cc3)C2=O)cc1OC	409344862	HSDJLJMVIIGGQC-UNOMPAQXSA-N	548.358	3.987	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	409347876	NGTKDGIXVGLBLU-UHFFFAOYSA-N	522.656	3.945	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	9044604	NMFSXJINGGVEQR-MOBKVPTQSA-N	500.979	3.501	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C)C[C@H](O)Cn2cc(C=C3C(=O)CC(C)(C)CC3=O)c3ccccc32)cc1	12249884	UDGCHBFCYWKZJG-NRFANRHFSA-N	508.640	3.973	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCCC(=O)O	70692282	BJRRFTKAVGEEBA-XNXALLCJSA-N	545.673	3.513	30	40	KHEB	biogenic
COc1ccc(Cl)cc1N1/C(=N\C(=O)COc2ccc(Cl)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307335	ZFFNZZWILUWCTP-RLKXQLGISA-N	501.413	3.682	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(C)cc(Br)cc1C	101313248	BQFFGGPNWYIHAC-OTEBAESWSA-N	523.474	3.919	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1	8816711	HDZMTFLTCJVBDR-AREMUKBSSA-N	522.598	3.569	30	40	KHEB	
CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2	9261252	LSTZEBFNAVCVDJ-UHFFFAOYSA-N	510.645	3.779	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309295	DNRURSDGPYRIOG-SSBBOGBISA-N	559.710	3.823	30	40	KHEB	
CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	102721278	UEVYMKGCYFKROR-NPJIAGGLSA-N	503.555	3.955	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Br)NC2=O)ccc1OCC(=O)O	408750281	ZDSAHQJDPQANEF-FRKPEAEDSA-N	508.306	3.721	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	408833562	SZCJMGQFYRNQOP-NLZIUFDSSA-N	504.608	3.549	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OC(C)C)c(Br)c1	408959066	YETNCXRDBDGQEC-OZZGVXJDSA-N	605.486	3.757	30	40	KHEB	
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21	409047466	ULMBKXZFXHHNKX-PWGYKXRKSA-N	614.614	3.947	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cc3cccc4c3n(c1=O)CC4)C2=O	524730772	WXEXQSVBDCEYBO-RZFDVBFWSA-N	560.990	3.709	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205828	NHJCDEACRMNPOL-OKJKDGJESA-N	695.081	3.645	30	40	KHEB	biogenic
COc1ccc([C@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1	18045457	BMILNYSJTHEQHK-QXPVHIISSA-N	513.641	3.816	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc(Br)ccc2O)[C@@H]1c1cccc([N+](=O)[O-])c1	20309280	UDTYBNIKDWIFKU-FQEVSTJZSA-N	518.364	3.983	30	40	KHEB	
NC(=S)NN=C1c2cc(S(=O)(=O)Nc3ccccc3)ccc2-c2ccc(S(=O)(=O)Nc3ccccc3)cc21	97986531	MMIHGYJQXUCTAC-UHFFFAOYSA-N	563.686	3.854	30	40	KHEB	
CC(C)(O)CC[C@H](OC(=O)c1ccccc1)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	257198701	GHZYCHXISZLQFT-HCMAZACXSA-N	584.750	3.719	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)C(C(=O)OC)=C1C	408875414	FMCZEJVHTPHMRP-YBFXNURJSA-N	518.353	3.700	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2)cc1	408947379	JCDNCYBPGHGVKF-HGDGXWKJSA-N	646.697	3.963	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1I	408951719	NIRBBOQOJQMFJC-FHHGEURRSA-N	775.391	3.516	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OC(C)C	408954324	PKBWBMUQDWBBCF-PNPAMGJOSA-N	635.512	3.765	30	40	KHEB	
COc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc(OC)c1O	524729459	UUSQMOULYHHTLU-RVKZMAQPSA-N	543.956	3.561	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@@H]3c1ccccc1)C2=O	1547138543	NAFOWZXTXVFKNW-NQWLWARPSA-N	535.940	3.993	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3Cl)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1	1804942	HRAPEKUBVSFGCT-LJJBLSSYSA-N	508.983	3.543	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(C)o4)c(=O)n32)cc1OCC	2121258	BUCUTPUXXUHYBI-DLBLZJNESA-N	508.596	3.663	30	40	KHEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)C[C@H](C)O1	103767105	WVDVSNNAWBZKJE-DMNIGZBVSA-N	575.629	3.632	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408737220	ANNQEZHKWBHJEV-KDSDTBODSA-N	534.634	3.770	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccccc1OCc1ccccc1C#N	408957326	SRYGBXRLUQBTTF-LNVJTYIDSA-N	599.644	3.658	30	40	KHEB	
C=CCc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(OC)c1OCC(=O)O	409074139	SCVNCSFJBSDBMI-UHFFFAOYSA-N	509.555	3.775	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(I)c1OCC(N)=O	409278720	DWELRKGTIAXZOE-UHFFFAOYSA-N	613.250	3.816	30	40	KHEB	
NC(=O)COc1c(Br)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409287020	RUYRYINRDPBSHS-UHFFFAOYSA-N	528.363	3.861	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409303991	PFZPERTWDRSONO-MRXNPFEDSA-N	572.416	3.701	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc(OC)c1OCC(=O)OC	409308650	ZNYMVKVSQVALHF-UHFFFAOYSA-N	553.207	3.927	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OCC)c1	409324680	ULTQELUAMHKNSV-UHFFFAOYSA-N	557.445	3.630	30	40	KHEB	
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3CC(C)(C)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O	1569986089	PKDCCWOXZIHRIH-AJMHHDDASA-N	783.997	3.718	30	40	KHEB	
C=CCc1cn([C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)[C@H](COC(=O)c3ccc(Cl)cc3)O2)c(=O)[nH]c1=O	4974499	NEUXDFXIKNNJSB-FKBYEOEOSA-N	545.375	3.942	30	40	KHEB	
CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](OC(C)=O)C[C@@]21C	118922278	LSAUHPWMVLZJFA-LSCYHHPGSA-N	565.457	3.788	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OC	408953628	OVGCJSNDGRJDBV-NCXTUDGVSA-N	656.328	3.741	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1	408991506	XWFHZSHXSNLZAK-ZHGFHMGHSA-N	580.662	3.965	30	40	KHEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I)Nc1ccccc1F	409408549	YJQILTJOUPKSNG-YKTUVVHCSA-N	559.335	3.589	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c1	1531351591	YOIHZEWMIFSHID-LYORIEDSSA-N	533.335	3.935	30	40	KHEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)Nc3cc(C)cc(C)c3)n(-c3ccccc3)c2=O)cc1OC	9290559	LJAGTXFIVFZLTN-YIYCWRHBSA-N	511.603	3.675	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3ccccc3C)n(-c3ccccc3C)c2=O)c1OC	9424914	WGMCGFQHDKEDNH-NYWDPAMTSA-N	511.603	3.675	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)cc1	20264535	HQPLXEXBQMNHFA-SANMLTNESA-N	506.599	3.949	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn34)=C(O)C(=O)N2CCCn2ccnc2)cc1OC	97954817	BTEMKEQIYONZBD-DEOSSOPVSA-N	501.543	3.525	30	40	KHEB	
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cccc(I)c1	408536562	SCJBNRLIPVRHEB-CQSZACIVSA-N	501.202	3.912	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1I	408834525	WKLIEIRYAZWAKL-WLGHQHAYSA-N	598.462	3.723	30	40	KHEB	
CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=Nc1cccc(C(=O)O)c1	408962425	RULQEWDKXPWYSA-QAAICXCNSA-N	518.595	3.822	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)N1CCOCC1	409287659	XSYSJYPBVUKILZ-UHFFFAOYSA-N	616.469	3.883	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(OC)c(O)c1	2074461	MSVYIXOKLLQIAQ-PPHZAIPVSA-N	523.582	3.969	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8988015	FKGWEMMATWJMDN-SBXHHDGASA-N	515.006	3.891	30	40	KHEB	
COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1	28466275	KVIQAJUVEPUQKT-RLGZEVEKSA-N	504.608	3.630	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	35127104	QVNVCLFWVZSZME-MRXNPFEDSA-N	510.576	3.532	30	40	KHEB	
C=CCN1C(C(=O)c2ccccc2)=C(NC(=O)Cc2ccc(OC)c(OC)c2)c2ccccc2S1(=O)=O	36612698	QKYBPPBCQHMDHY-UHFFFAOYSA-N	518.591	3.805	30	40	KHEB	
COC(=O)[C@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692084	PUFHOZFBIZFLDO-YMLFHJQBSA-N	599.721	3.877	30	40	KHEB	biogenic
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	79216785	CVXPWHDYRLDSKV-XOJJXYFVSA-N	646.737	3.614	30	40	KHEB	biogenic
CCOC(=O)c1c(-c2ccc(OC)cc2)c(C#N)c(=S)n([C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1C	82178566	VLAKUWKCSQBCLQ-BIFPFWOLSA-N	658.682	3.506	30	40	KHEB	
CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OCc1ccccc1	104048692	HODGDSHTXOUQDO-JVYGEBFASA-N	562.662	3.740	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(Br)c1OCC#N	408946816	IQFHDJXJERMERP-FHCJZJPSSA-N	681.338	3.634	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1Br	409034515	HTFABQASQWXXFO-FQWPPLDYSA-N	537.435	3.573	30	40	KHEB	
O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3cc(I)ccc3O)nc(N3CCCC3)n2)cc1	33353972	DYBHWKXZSRQRKC-WSDLNYQXSA-N	546.329	3.880	30	40	KHEB	
Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccc(F)c(Cl)c2)NCCc2ccc(S(N)(=O)=O)cc2)n1	97962198	PTJRVCFHZQHYQL-UHFFFAOYSA-N	536.058	3.531	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1	97987827	LEJDXOBLYHMAPM-NRFANRHFSA-N	531.403	3.868	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N5CCCCC5)o4)c(=O)n32)cc1	100222761	ZEBAHFWTDHSYJB-ARYJOXFRSA-N	533.650	3.946	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OCC	101311258	IMNKVAJCHXAGOF-JPONUYRWSA-N	519.483	3.894	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317653	LYLUIVFIMQJUPJ-MQHDBGQDSA-N	545.683	3.782	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=c3\s/c(=C(/C#N)C(=O)NCc4ccco4)n(-c4ccccc4)c3=O)o2)cc1	102666977	TWZJUZKPKRZDMX-CCBYXVJQSA-N	565.607	3.748	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)N[C@H](CS)CC(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118918866	OHPFWUCPFOYCAG-SUJKYRAMSA-N	601.810	3.716	30	40	KHEB	
C#CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408951198	MWKSSDJDEFPUMZ-ADODYWCFSA-N	680.350	3.744	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)C1=O	409055349	YWADDDJUTQCHAL-MOSHPQCFSA-N	511.552	3.719	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1	409304639	KLAVIKOAIRUZFL-CYBMUJFWSA-N	518.364	3.561	30	40	KHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	9192883	WGHODWMFKICNGP-DEOSSOPVSA-N	509.559	3.540	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cc(OC)c(OC)c(OC)c1	97952923	SBHKCPXQLNODSL-VWLOTQADSA-N	540.613	3.794	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	101319135	DAZNAAGYPNKDRS-OZKCNIJVSA-N	501.674	3.694	30	40	KHEB	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](OC(C)=O)C[C@]3(C)[C@]2(C(=O)COC(C)=O)O1	118917272	LXXJBYQKJRJLNP-XFHPJYNOSA-N	514.615	3.858	30	40	KHEB	
CCCC[C@H](C)/C=C(C)/C=C(\C)C(=O)NC1=C[C@](O)(/C=C/C=C/C=C/C(=O)NC2=C(O)CCC2=O)[C@@H]2O[C@H]2C1=O	253981775	TWWQHCKLTXDWBD-NPSXAFJRSA-N	550.652	3.704	30	40	KHEB	
C#CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409030057	BZLYLAFTQYDVJF-RNECYNAXSA-N	842.446	3.970	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccc(F)cc1	409353197	YYIIRYSNYWSEMR-UHFFFAOYSA-N	541.333	3.912	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC(=O)N2CCOCC2)c1	1531282406	TWQWBSNNTULTQZ-JVWAILMASA-N	527.419	3.621	30	40	KHEB	
CCCCCCOc1ccc(N2C(=O)C[C@H](N3CCN(CC/N=C/C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1	100749507	TWNDIIYUCPBMMI-CSWQPERPSA-N	552.716	3.540	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3C[C@H](C)O[C@@H](C)C3)SC2=S)cc1	100902128	UOGHUZCPAUWSFL-USJMLKOBSA-N	538.695	3.632	30	40	KHEB	
Cc1nc2c(C)cccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(C(C)C)cc1	102402555	NWRLNQYKBNBOEH-QKJBWNOYSA-N	502.615	3.828	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408594777	BLQNCXJVYWIXFZ-UHFFFAOYSA-N	544.431	3.674	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)o2)c([N+](=O)[O-])c1	408720882	GYCSLCOIANNOEC-ZRGSRPPYSA-N	532.448	3.530	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Cl)c(OCC)c(Cl)c1	408946848	ISNZOFUVLCYUAH-PWJUKLMESA-N	581.453	3.913	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(O)c(I)c2)C1=O	409053174	LTYCIPRFKNVAOC-WJDWOHSUSA-N	521.332	3.858	30	40	KHEB	
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cc(Br)cc3CC)cc2)C1	409133382	TUTRWKWGSOZKNN-GOSISDBHSA-N	514.420	3.993	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@@H](C)C(=O)OC	1531350874	BWZBOZILCOOMPA-ZGUVFNMESA-N	517.336	3.842	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cnn1-c1ccccc1	8897238	ZNADPPKCCZKIAM-DEOSSOPVSA-N	506.990	3.745	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cc(OC)c(OC)c(OC)c1	19938457	MYIGIOVLNRYFEU-CRICUBBOSA-N	524.614	3.956	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1c(C)cc(Br)cc1C	101313247	BQFFGGPNWYIHAC-QVTOUVPASA-N	523.474	3.919	30	40	KHEB	
O[C@@H]1[C@H](O)O[C@H](COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H](O)[C@H]1O	245240819	TYDXCIWPCNLGFD-QKCLAQEOSA-N	640.283	3.593	30	40	KHEB	
CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(I)c1OCC(=O)OC	408932122	UIEHFGBXEPSPLO-ZVHZXABRSA-N	524.355	3.829	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409292072	ZKFYRSYIGVPBOE-LBPRGKRZSA-N	503.309	3.588	30	40	KHEB	
N#Cc1c(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2	101282038	ODUJPUUVMPRVDH-XSKUOYIVSA-N	542.592	3.511	30	40	KHEB	
O=C1C(=C2N[C@H](c3ccccn3)[C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)C(=O)c2ccccc21	103047851	FVOXFTHRAPWGQI-SFHLNBCPSA-N	581.938	3.840	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1I	164400199	WMTPCQWNSNFEAA-XYOKQWHBSA-N	632.192	3.878	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C[C@@H]2CCCO2)C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)cc1	226622016	MBGZHLWEQCWJMC-YADHBBJMSA-N	506.624	3.975	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Cl)c(OC(C)C)c(OC)c1	408958457	VVNSLBZUOYAAHC-PNPAMGJOSA-N	591.061	3.656	30	40	KHEB	
C=CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccccc2OC)c(OC)c1	408972026	OHXPQUFWRZZFGQ-ZVHZXABRSA-N	541.411	3.750	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1cc(N(C)C)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	409289049	KTHJSCSUJMCGCJ-CQSZACIVSA-N	501.381	3.746	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(Cl)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409359040	MNRXZNRTDLJABC-UHFFFAOYSA-N	507.890	3.872	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5CCC[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	12879937	QLRINTQOBWHXKO-UWGJTUGRSA-N	500.636	3.718	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)N3Cc4ccccc4C[C@H]3C(=O)O)ccc2C1=O	38150095	HUVUREKDBGDKOK-GPBZHFFBSA-N	545.544	3.746	30	40	KHEB	biogenic
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OCC(=O)OCC)cc4)c(=O)n32)cc1OCC	101310673	OUCZOYGTUYPHGA-RGDUZTMSSA-N	606.697	3.704	30	40	KHEB	
[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]2SC[C@H]3NC(=O)N[C@@H]32)c(F)c1F	159980569	GHQODKUWTHCHCF-KCYKTTMJSA-N	663.695	3.587	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)cc(OC)c1OC(C)C	408954320	PKBWBMUQDWBBCF-GIDJDQATSA-N	635.512	3.765	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)c(OCC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1	409085526	XFCOMOGMMADDDZ-JAYSWQADSA-N	611.514	3.980	30	40	KHEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c1	409106854	PPZGLHGHGXLBDT-NQCZSQBNSA-N	517.651	3.677	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409290878	VKDFZWHABAHLSG-UHFFFAOYSA-N	592.834	3.964	30	40	KHEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4cccc(CN5CCOCC5)c4)cs3)n2)C1	585294280	PFRMKOQJKYCJRY-HSZRJFAPSA-N	531.686	3.747	30	40	KHEB	
COc1cc([C@H](CC(=O)NC2CCN(Cc3ccc(C#N)cc3)CC2)c2oc(C)cc(=O)c2O)ccc1O	604404664	ITXYJWGKSMXCOK-QHCPKHFHSA-N	517.582	3.543	30	40	KHEB	biogenic
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O	1531263051	FRIPDIHWYLRJBN-MIDUAYCOSA-N	503.309	3.754	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311292	BAROSIBPAASLTQ-UHQTYDMFSA-N	505.456	3.504	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1ccc(C(=O)OC)cc1	408596630	SMEPKXWGQILNII-UHFFFAOYSA-N	544.431	3.674	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(=O)N2CCOCC2)c(Cl)c1	409277397	ADFQRTFSVUDBCK-UHFFFAOYSA-N	554.228	3.894	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(Br)c1	409296087	HAILDLYDRARNHI-UHFFFAOYSA-N	528.588	3.630	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(\c2nc3ccc(Cl)cc3nc2O)[C@H](O)c2cccc([N+](=O)[O-])c2)cc1	5723937	WZQBTWRGQULAGD-JQYNYKRXSA-N	527.946	3.622	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OCC(=O)O	103793575	HVJGPIVVVINIJX-LICLKQGHSA-N	529.343	3.624	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(N)=O)c([N+](=O)[O-])c1	409321891	HWRLPEJRICJDBV-UHFFFAOYSA-N	546.378	3.555	30	40	KHEB	
COc1ccccc1N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCc2ccccc2)CC1	9353194	NFIQNUPFRFYQBY-QHCPKHFHSA-N	506.610	3.931	30	40	KHEB	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCc1ccccc1C#N	59139831	RUBDHBBHODXKOW-UHFFFAOYSA-N	514.401	3.897	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC	100255030	CREBSDVRLFLSSE-XMMPIXPASA-N	537.569	3.595	30	40	KHEB	
Cc1cc(/C=N\Nc2ccc(Cl)nn2)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1	102979560	NVSUJLGQBNZQNM-PKAZHMFMSA-N	544.081	3.605	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1I	150470825	LNKYSJIXHUJBGR-WJDWOHSUSA-N	636.249	3.957	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	250625579	DNRURSDGPYRIOG-IZZBOOBQSA-N	559.710	3.823	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C(=O)OC)c1	408596029	MOYLYRNFROEMHW-VAWYXSNFSA-N	526.018	3.965	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1O[C@@H](C)C(=O)OC	409321962	ICEPLLOWICEJPJ-AWEZNQCLSA-N	502.365	3.943	30	40	KHEB	
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c(Br)cc1OCC(=O)O	8399658	OLXVVYWDNDIVJY-SYNHURBPSA-N	521.345	3.853	30	40	KHEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	22833610	AGJVDQRBUKDFQX-HWRSSNJWSA-N	509.356	3.803	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	35202360	KZNGNOXXKFAORJ-LJJBLSSYSA-N	525.026	3.894	30	40	KHEB	
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCN2CCOCC2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl	102962099	KZAWRRLDWFESAK-ZPKJPUMHSA-N	517.995	3.541	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1OC	408737219	ANNQEZHKWBHJEV-FCYPAOMHSA-N	534.634	3.770	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	408816865	MJAAXSZLCVREGK-LJJBLSSYSA-N	567.461	3.581	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531230160	PFZPERTWDRSONO-NKZWWHGNSA-N	572.416	3.701	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	8898136	GYYFKOUNOYEMAR-XMMPIXPASA-N	509.559	3.684	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccc(Br)c2)c(=O)n1-c1ccccc1	15906609	QNYZRXNSJXWCSW-BBMOIHPLSA-N	518.440	3.531	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(C)C)cc1OCC	20265601	GDXXMSBRRPDABE-AREMUKBSSA-N	522.598	3.951	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3cc(Br)ccc3O)=C(O)C(=O)N2CCCN2CCOCC2)cc1	101162668	UNMHXDGFWHTNDO-HSZRJFAPSA-N	545.430	3.854	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311123	ZHQFPVZHHZHJTI-SAQHTDILSA-N	542.001	3.875	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1nc(C)cs1	107687913	ALJBBLPEZKZBSL-UHFFFAOYSA-N	507.439	3.652	30	40	KHEB	
COC(=O)COc1cc(Br)c([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OC	408793332	DPVAQIVXCCJCSD-OAQYLSRUSA-N	528.355	3.751	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1	408957037	SANQWKFNZNZDIE-DUPZMBEHSA-N	607.620	3.992	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cccc(OC)c1OCc1ccccc1	408958107	VFNCOQGREWJTTQ-CDGVLIKTSA-N	604.660	3.795	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409095322	HEBFNEMQCCAIRS-ASSGYOTOSA-N	594.531	3.887	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1O[C@H](C)C(=O)O	409292253	SQSOYJWYRSAHQP-GFCCVEGCSA-N	503.309	3.925	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC)c(OC)c1	409315507	VUIGVKDCEOPJEQ-UHFFFAOYSA-N	532.391	3.953	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@@H]3c1ccc(OC(C)C)cc1)C2=O	524729473	VJYFNWRZLQOZSD-QUOLKZGZSA-N	622.074	3.976	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(O)nc(O)c1[C@H]3c1ccccc1)C2=O	1547138545	NAFOWZXTXVFKNW-ZHJPETKGSA-N	535.940	3.993	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1	2189749	TYMLPFHKXORTGD-UHWDDTASSA-N	529.412	3.719	30	40	KHEB	
CCc1c(C)c(C#N)c(=S)n([C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1-c1ccccc1	5956153	JSKLVBDEGWHGLG-HJUXKYQLSA-N	584.647	3.883	30	40	KHEB	
CCOC(=O)[C@H]1CCCN(C2=C(O)c3ccccc3C(=O)/C2=N\S(=O)(=O)c2ccc(Cl)cc2)C1	9310200	NIXXGFQZTJLSMY-FCQRAFMMSA-N	502.976	3.868	30	40	KHEB	
COC(=O)c1cc(OC)c(OC)cc1NC(=S)/N=C(\NCc1ccccc1)Nc1nc(C)cc(C)n1	9972220	KXZJFDUSTBOTBI-UHFFFAOYSA-N	508.604	3.852	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	18197789	METTWRGFIZYHPH-QKVFXAPYSA-N	506.471	3.728	30	40	KHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N\S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	102275383	GAUOUCCIUHNPBQ-FNWSHLARSA-N	501.611	3.979	30	40	KHEB	
CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102649989	NNIJVOBZKTYXEV-LODGOHBISA-N	550.652	3.951	30	40	KHEB	
C#CCOc1c(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc(Br)cc1OC	409045246	IFWDBUDMMQPXED-FOOGSPQISA-N	699.576	3.532	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(Br)cc1OCC(N)=O	409299044	PFVNJCLBUPBSFI-UHFFFAOYSA-N	566.250	3.974	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(=O)Nc1cccc(C(=O)O)c1	101327763	CUFJZNJHRUGJFA-UHFFFAOYSA-N	530.404	3.586	30	40	KHEB	
CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	101928198	FYEHSJDWNDNTNH-SBXHHDGASA-N	509.559	3.526	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(Br)c1OCC(=O)OCC	103850680	WZLYITNAHCJFJB-WOJGMQOQSA-N	531.334	3.925	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(N(CC)CC)o4)c(=O)n32)cc1	408842706	AQTTVZZGUGBUGS-BDPRQDHOSA-N	521.639	3.802	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccccc1OCc1ccc([N+](=O)[O-])cc1	408943546	FWBDCEAYCZOCIG-DBNGTPQOSA-N	619.631	3.694	30	40	KHEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1I	409223357	ZDQHUHZRVYKMJA-CPNJWEJPSA-N	531.350	3.950	30	40	KHEB	
CCOc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)s1	5345221	OKAPMXRVHWLWJP-DJKKODMXSA-N	528.366	3.865	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OCC)cc2)cc1	20229672	GZJJACBSGBADGC-SANMLTNESA-N	506.599	3.951	30	40	KHEB	
O=C(CCc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317822	VLDRQWYXZGBSPU-SCQYRGFBSA-N	526.421	3.525	30	40	KHEB	
COc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(I)c1OCC(=O)O	409200307	HWMBAWAFUAFUPM-IMLXPYHXSA-N	518.373	3.852	30	40	KHEB	
C#CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409294873	CGQCCFIGRWIBPD-UHFFFAOYSA-N	522.140	3.966	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(Cl)cc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2[N+](=O)[O-])cc1	409409196	UJKUDMGQKZGUHU-WWLNLUSPSA-N	508.918	3.715	30	40	KHEB	
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](Cn2c(=O)n(C[C@H]3O[C@@H](O)[C@H](O)[C@@H](OCCCCCCCCCC)[C@@H]3O)c3ccccc32)[C@H]1O	8453570	PHQXLFWWPFATEG-VHQYYRPVSA-N	738.960	3.733	30	40	KHEB	
CCNC(=O)[C@@H]1CC(=O)N(CCc2ccc(OC)c(OC)c2)/C(=N/c2ccc(C(=O)OCC)cc2)S1	9763624	GUNCQDUSWRVDLC-UGSMRDLSSA-N	513.616	3.581	30	40	KHEB	
C=CCc1ccccc1OCCOc1c(I)cc(/C=N/NC(N)=S)cc1OC	16158344	BPILLNTVFGDELK-YDZHTSKRSA-N	511.385	3.653	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2OCC)C(C(=O)OCC)=C(C)N=3)cc1	22828351	CKHANPVIAJSIIR-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102501521	YBZBFCXISWTIGM-NXLSWJSLSA-N	515.006	3.891	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OCC(N)=O	409226713	RSUKDWVZVIPBNP-UHFFFAOYSA-N	503.393	3.755	30	40	KHEB	
COC(=O)COc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409274697	FUJCYKBGLAZOQC-UHFFFAOYSA-N	517.336	3.799	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)OC)c(OC)c1	1531329111	CIEVGIAKTRZBAT-BRJLIKDPSA-N	518.364	3.563	30	40	KHEB	
COc1cc([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O	1547203752	VKHBNENNTADGEG-ZSNZMINASA-N	762.212	3.904	30	40	KHEB	biogenic
O=C(/N=C(\Nc1ccccc1)Nc1nc(CSc2nnnn2-c2ccccc2)cc(=O)[nH]1)c1ccccc1	1852059	OROMXWMZKFYROH-UHFFFAOYSA-N	523.582	3.758	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4cccs4)c(=O)n32)cc1OCC	17145840	HSQGWCFPOVOCPR-JDCXBEBJSA-N	510.637	3.823	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)/C1=C(\O)c1cc2ccccc2o1	101101234	YNBLEXPIAXTUJK-MOBKVPTQSA-N	511.372	3.949	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)ccc1OC(C)C	408938472	AMEWPWVSWIVRLY-FAJJXVGLSA-N	561.035	3.648	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408955532	YIIJZSRCSWKNSD-VZIOXZNFSA-N	510.999	3.635	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409069520	LEWWWJXVZACKCS-XQNSMLJCSA-N	548.573	3.866	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc(Br)c1OCC(=O)O	409071133	DVWOBWWLJKAORH-UHFFFAOYSA-N	548.386	3.809	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2cccc(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409390371	UWOYVMGUUIKSPH-HRDPAUATSA-N	577.662	3.847	30	40	KHEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	16735696	KJMJDKKVYQOSRR-AREMUKBSSA-N	524.415	3.666	30	40	KHEB	
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CC(C)C)C(=O)NC)c2ccccc2)ccc1OC	59365321	OQUMRBRDOVMCKD-ROJLCIKYSA-N	712.852	3.907	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(OC)c(OC)c2)c1C	97954411	GIARQJDDXDPKLE-DEOSSOPVSA-N	536.585	3.691	30	40	KHEB	
CCCOc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccccc3OC)n(-c3ccccc3)c2=O)cc1OC	100996893	XMGLRNBOICVERG-IOCRJIHASA-N	541.629	3.847	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(OC)c(OCc2ccccc2)cc1[N+](=O)[O-]	408944926	GZYZECOXTYTKMO-QUOQSOQVSA-N	649.657	3.703	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(Cl)ccc2OC)C(C(=O)OC)=C(C)N=3)cc1	408955526	YIIJZSRCSWKNSD-QCHPHUCNSA-N	510.999	3.635	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408978670	AIULLOHUVBJOPR-POKSHJSXSA-N	610.688	3.973	30	40	KHEB	
CCOc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCCOC)=C(C)N=3)ccc1OCC#N	409013596	KYZZDMDNWYOEGF-IAOUMNOZSA-N	591.686	3.513	30	40	KHEB	
O=C(COc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409407167	LLSJPKKETODHMF-BKOMJCAWSA-N	557.332	3.655	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1cc(OC)ccc1OC	8399773	XXMCIKYOKGFHNH-FQKMCRJQSA-N	555.612	3.947	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1ccc(N2CCOCC2)cc1	12561845	UCYPVHQUCMZBRJ-KOEQRZSOSA-N	511.560	3.687	30	40	KHEB	
COc1c(/C=N/N=C/c2c(CCN(C)C(=O)NC(C)C)cc3c(c2OC)OCO3)c(CCN(C)C(=O)NC(C)C)cc2c1OCO2	70700354	DYULCHCSOUOIJQ-KXJQYHRCSA-N	640.738	3.799	30	40	KHEB	biogenic
O=C1C(NS(=O)(=O)c2ccccc2)=C/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc21	100738907	WSBULSFVMONAHF-HIXSDJFHSA-N	531.409	3.686	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102540480	NNIJVOBZKTYXEV-YREDKMEYSA-N	550.652	3.951	30	40	KHEB	
COc1cccc(C/N=C/[C@]23CC[C@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC	118920370	CXVOPJQBVVUOTC-QHYHDUPQSA-N	553.696	3.988	30	40	KHEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	409176296	JSOBCQIHVIMTAV-UHFFFAOYSA-N	527.574	3.593	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(N)=O	409318863	YGNNEWANJALBMT-LLVKDONJSA-N	536.770	3.980	30	40	KHEB	
O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc3c(c2)OCO3)c(I)c1	409362971	HONKAEFRESDBMG-UHFFFAOYSA-N	541.301	3.897	30	40	KHEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc3nonc3nc2Nc2ccc(I)cc2)ccc1N1CCOCC1	6444949	BWGNHDWBVDIABW-FSJBWODESA-N	587.338	3.552	30	40	KHEB	
CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837226	PMWDRZFNRWHGOO-AFMDSPMNSA-N	506.599	3.709	30	40	KHEB	
CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cc(Br)c(O)c(OC)c1	53339666	MTSNXOPWSOJGIF-JOCHJYFZSA-N	561.429	3.855	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2sc(C(=O)N(C)C)c(C)c2C(=O)OC)nnc1-c1ccccc1OC	97945508	SODDDTVVYWMENI-UHFFFAOYSA-N	529.644	3.729	30	40	KHEB	
O=C(/C(=C(/S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[n+]1ccccc1)c1ccc(OC(F)F)cc1	97981945	XLZSOYCSOZUVTL-UHFFFAOYSA-O	548.613	3.647	30	40	KHEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	140981847	YPMHCASPTUZHRG-XVBJYKFMSA-N	502.991	3.623	30	40	KHEB	
COc1ccc(Br)cc1[C@@H]1C(C(=O)OC(C)C)=C(C)N=c2s/c(=C\c3ccc(OCC#N)cc3)c(=O)n21	408958825	WVBMSTVIWZTVLK-RWTNITNYSA-N	582.476	3.860	30	40	KHEB	
COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1	1547138355	IQEDZMQHWYROPP-NGDUDCLGSA-N	765.014	3.588	30	40	KHEB	
CC(C)(CNC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](O)C(=O)O	8789000	DJELLPCXWOFHAT-CHJNKNAOSA-N	517.663	3.798	30	40	KHEB	biogenic
CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN(C)C)cc1OCC	9312247	HPVJYIZRGXUFJG-NPJIAGGLSA-N	510.587	3.629	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	20262893	QINDJBGASUQLKH-AREMUKBSSA-N	524.614	3.793	30	40	KHEB	
CN(C)/C=N\c1c(I)cc(I)c(CCC(=O)O)c1I	70647152	YQNFBOJPTAXAKV-SOFYXZRVSA-N	597.960	3.739	30	40	KHEB	in-vitro
COc1ccc(C(=O)O[C@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@@H]3OC(=O)[C@@](C)(OC(=O)C=C(C)C)[C@H]23)cc1OC	70687854	REYNGRMDLJMCID-SSWKMLIASA-N	524.566	3.904	30	40	KHEB	biogenic
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1cccc(Cl)c1	102867084	YKNJBCAHWMDTLH-HOGKFDNTSA-N	519.019	3.583	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COC(=O)CCC(=O)NCc1ccccn1	118920330	FIAPYSZTDXLPJR-BMEMWFDPSA-N	536.669	3.853	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1OC	408953620	WTLHMVWMRVTEJG-HNVNJYSWSA-N	578.687	3.951	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OS(=O)(=O)c1ccccc1	409075943	WABFVKVKNIJEFA-XQNSMLJCSA-N	548.573	3.954	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OC(C)=O	409280078	JKFZEIHTFRWYEV-UHFFFAOYSA-N	503.309	3.836	30	40	KHEB	
O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409376869	DQPUOOPBUULGCB-UYRXBGFRSA-N	502.390	3.578	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	1531192372	PHQKVEBPNIPPQF-MBTHVWNTSA-N	557.445	3.585	30	40	KHEB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	1560406049	DQPSJNWPGGLZII-CUKFTGCTSA-N	503.587	3.776	30	40	KHEB	
CN(c1ccccc1)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)C(C)(C)C)n(CCCN3CCOCC3)c2=O)cc1	102929637	SKTBCXWIWNIPGZ-SLEMQQMUSA-N	544.721	3.518	30	40	KHEB	
C#CCOc1ccc(Cl)cc1/C=c1\sc2n(c1=O)[C@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408835112	WFGPSMUEIUCQPV-DLBLZJNESA-N	507.011	3.772	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1cccs1	408916590	YDFXVYPLMSPUDC-YPKVGQCMSA-N	557.653	3.908	30	40	KHEB	
C=CCOc1c(I)cc(/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408957880	ULECYJKTSCNTTL-AZNDEJHDSA-N	694.523	3.775	30	40	KHEB	
Cc1nc(Nc2nc(C(=O)N3CCC(Oc4ccccn4)CC3)cs2)cc(C2CCN(CC#N)CC2)n1	585293381	GEDFDTCADGNHRR-UHFFFAOYSA-N	518.647	3.767	30	40	KHEB	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	685936010	CIWBQSYVNNPZIQ-ADFXAVKSSA-N	504.595	3.818	30	40	KHEB	
Cc1ccc(S(=O)(=O)/N=C(\O)C(=NNc2cccc([N+](=O)[O-])c2)/C(O)=N/S(=O)(=O)c2ccc(C)cc2)cc1	8694651	MCEUNCDHFAMRRW-UHFFFAOYSA-N	559.582	3.670	30	40	KHEB	
Cc1ccc([C@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9240368	HETUJOGAFDFEDT-CZNAVJSXSA-N	500.599	3.633	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccccc3I)nc(N3CCOCC3)n2)cc1	15133374	FDGDXFYFKDNOSE-OEAKJJBVSA-N	515.359	3.811	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	32639304	KOUWDSDWCZUXKZ-FBILQTODSA-N	515.838	3.783	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@H](C)C(=O)N[C@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697256	FUVDYCXBYAAAMB-PBSXHIDPSA-N	569.743	3.950	30	40	KHEB	biogenic
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101305922	XDDUTOXDQMEBNQ-QWUNKSFHSA-N	529.684	3.732	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1	102512841	GSSHGSIXKQOOQK-NXLSWJSLSA-N	509.559	3.528	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102596077	JQJVZGWRBAKLPN-CJJGVWJISA-N	572.630	3.783	30	40	KHEB	
N#C/C(C(=O)c1ccccc1)=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1Cc1ccc2c(c1)OCO2	102963247	MCQBXROTARMTSP-OKWNCWLBSA-N	532.524	3.674	30	40	KHEB	
C[C@@]12O[C@]1(C)[C@H]1[C@H]3O[C@H]3[C@@H]2N(C(=O)OCC(Cl)(Cl)Cl)N1C(=O)OCC(Cl)(Cl)Cl	103854128	NFJUKDCNYCIUKY-IRHARMPHSA-N	518.992	3.598	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OCC)c1O	408934041	CKFWFGFKTBTBFO-MJRUJHQZSA-N	564.660	3.648	30	40	KHEB	
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409286561	YYERIPNUXAMZFT-UHFFFAOYSA-N	556.154	3.506	30	40	KHEB	
COc1cc(OC)c([C@H]2CC(=O)NC3=C2C(=O)[C@@]2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)[C@H](C)C3)cc1OC	524730835	YYIOBGRWXIXWJN-YRQPMEPRSA-N	557.983	3.864	30	40	KHEB	biogenic
O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCCC2)cc1	1105753	JXEBGAPNFDAKMP-FQEVSTJZSA-N	513.572	3.850	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC	20548140	LFUSKEUUNNHGBV-VWLOTQADSA-N	510.587	3.785	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cc(Br)c(OC)c(OC)c1	20609372	WDNBHSVPAFOFDJ-JVMOKEISSA-N	522.392	3.642	30	40	KHEB	
C=CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)c1	95483304	XRGOKSGVETWBRI-RUZDIDTESA-N	501.539	3.888	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	100661965	GLAKHFYSVCXCBT-ZMIGGIFCSA-N	534.634	3.640	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cc(Br)c(O)c(OCC)c1	102554636	PJNFQLOZNNQBOO-JPJOULJCSA-N	522.392	3.730	30	40	KHEB	
CCCOc1ccccc1[C@H]1C(C(=O)OCCOC)=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OCC)c3)c(=O)n21	409010170	AJYXFYGCCFRQIZ-QWYUUOJISA-N	591.686	3.515	30	40	KHEB	
O=C(NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)N1CCN(c2c(F)c(F)nc(F)c2F)CC1	3770991	QXZDSWZMMLAOJD-UHFFFAOYSA-N	520.814	3.531	30	40	KHEB	
O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)/N=C(\O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)cc1	6146939	IICKHUCEWOXTTE-LEWJYISDSA-N	550.387	3.557	30	40	KHEB	
COc1ccc(CN2CCN(c3nc4ccccc4nc3[C@H](C#N)C(=O)NCCc3ccccc3)CC2)cc1OC	102446569	IQNPQHXDYGHFCE-VWLOTQADSA-N	550.663	3.935	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Br)cc2)c1C	102882205	FRTMCPGWCQWLKY-ASBZNUFUSA-N	518.408	3.554	30	40	KHEB	
COc1ccccc1NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	102983849	HKGVWFOPDWUTJA-PCLIKHOPSA-N	556.557	3.595	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(I)c1OCC(N)=O	408530640	MXEWHJBJINSZCZ-NVNXTCNLSA-N	543.770	3.709	30	40	KHEB	
COc1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)cc1Br	408721032	IHVBAJLSOFGYIV-NKVSQWTQSA-N	519.157	3.580	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccccc1	408959379	ZLWYUHIONGYGNB-HTMWMYCBSA-N	574.634	3.786	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OCC	409073391	MQYJXMMTWAJRIH-HGLKBHAMSA-N	517.341	3.853	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	409236696	GILMQWAGIVEKCB-LDADJPATSA-N	577.375	3.795	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N/NCc2ccccc2OC)cc1OCC	20763408	WQGGXAQSRBWQBL-FSJBWODESA-N	512.344	3.764	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C(F)(F)F)c2)cc1OC	32506444	VYKHJPWJJNFRDI-WMCBDBMJSA-N	514.547	3.567	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	101319359	ZBTNMCCXLYGVAW-HNIQLQTOSA-N	501.674	3.694	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc(OC)c1OC	102723400	VEVHLNJAZBIWGN-SBXHHDGASA-N	518.522	3.501	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc(OC)c1OC	102927664	MAWXKGIGVNFYGJ-OTQMSCLFSA-N	533.581	3.744	30	40	KHEB	
CN(c1ncc(C(F)(F)F)cc1Cl)N1C(=O)[C@@H]2C(=C3C(=O)c4ccccc4C3=O)N[C@H](c3ccccn3)[C@H]2C1=O	103047832	TUMAUVZWNBAIHN-CMKODMSKSA-N	567.911	3.779	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1[N+](=O)[O-]	408835785	YDJYBBGJNSFLHF-CVGPFBNFSA-N	596.459	3.789	30	40	KHEB	
C=CCc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCC(=O)OCC	408918678	NQPQOIJUCDYSJM-MOSHPQCFSA-N	512.559	3.726	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(O[C@H](C)CC)c(OCC)c1	408952975	OJZGHISCBHVCOF-RIDQIFEVSA-N	584.670	3.783	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2	100255306	MHZPUKZUPWWMQK-HSZRJFAPSA-N	561.499	3.668	30	40	KHEB	
CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1	102704832	QFCAESWJMYPWEK-CZNAVJSXSA-N	520.626	3.899	30	40	KHEB	
Cc1c(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc2n1Cc1ccccc1C#N	214644210	LLKUBWBXNKFVMH-ZVHZXABRSA-N	500.580	3.765	30	40	KHEB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@]12C	252679364	LIJRFLZASLDFJY-NFPBQCLBSA-N	543.705	3.869	30	40	KHEB	biogenic
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cc(OC)c(OC)cc2Br)C(C(=O)OCC)=C(C)N=3)cc1OCC	408770112	SWOPBRDHSZKLNT-ORVZPOCUSA-N	641.540	3.989	30	40	KHEB	
CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC(=O)O)c(I)c1	408841096	HMXMHSMCDOUQOG-FQEVSTJZSA-N	545.329	3.886	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408941310	CTYKYGMQLCTOSY-ADODYWCFSA-N	635.899	3.635	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCc1cccc(C(=O)O)c1	409404841	MNIKMKAEHIEWHH-SNHGZMDHSA-N	525.355	3.876	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	1423608	WGOPQQCJAMKCNL-PZUNEJSGSA-N	557.578	3.976	30	40	KHEB	
CN(C)S(=O)(=O)c1ccc(NC(=O)Nc2c(Br)cc(Br)cc2C#N)cc1	3851511	REFZADSEICZAQT-UHFFFAOYSA-N	502.188	3.978	30	40	KHEB	biogenic
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(CC)C3)cc1	9391457	WEFAVYUHNZBMAG-UHFFFAOYSA-N	517.673	3.918	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@@H]3[C@@H](C)Cc2ccc3c(c2)OCO3)cc1OC	18199143	YWFZGWVMNHGDQW-IYCMYEMBSA-N	503.559	3.852	30	40	KHEB	
C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)n2)n[nH]c1=S	23041893	HUVMLHHSBLCPDJ-UHFFFAOYSA-N	500.009	3.934	30	40	KHEB	
C[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)c1ccccc1	70697727	RYCRVRSGYQZCDH-HNXFZOIHSA-N	565.707	3.990	30	40	KHEB	biogenic
COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1OC	97954847	WRUBDGGQHKMRDX-XMMPIXPASA-N	536.581	3.759	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/C[C@@H]1CCCO1	102960886	UTVBXKBTGYVPTE-SBVMIMLUSA-N	511.600	3.976	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](OC(=O)C[N@+]5(C)[C@H]6C[C@@H](OC(=O)[C@@H](CO)c7ccccc7)C[C@@H]5[C@@H]5O[C@H]56)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	257199304	YSERMVLNNCPEPQ-SNBQUHPJSA-N	732.891	3.781	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(F)cc1	408804765	BGBCMKOJXCZTJJ-HCWVEKLQSA-N	569.614	3.986	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3F)c(I)c2)C(=O)NC1=S	408902523	IZSDWQPRVOBVLB-XNTDXEJSSA-N	522.339	3.822	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc(C(C)=O)c2)c1C	408945360	HKKGXCQBTCYVMR-URYXAQPSSA-N	603.676	3.817	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O	409091616	QMKYWONLZHKXDR-MOSHPQCFSA-N	511.552	3.930	30	40	KHEB	
CCCCCCCCCCNC(=O)[C@@H]1CC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCOc2ccccc2C(=O)N1	643574921	ANKGUIHVFVAZPR-ZDCRTTOTSA-N	715.896	3.509	30	40	KHEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2CCCc1ccccc1	2306306	KJIXBTOLMSTWMR-UIKGHELNSA-N	507.392	3.890	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2ccccc2Cl)c1=O	2688219	CUJQLKWYWHQXPL-UHFFFAOYSA-N	503.942	3.710	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8438665	DJFKYMBXHFTOPW-ZGOFBEGVSA-N	564.660	3.779	30	40	KHEB	
Oc1c(I)cc(I)cc1/C=N/Nc1nc(NCc2ccccc2)nc(N2CCOCC2)n1	49820342	OOVWFGIDAYBMCU-DHRITJCHSA-N	657.254	3.681	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(OC)c1OCC(=O)O	59248033	NQRMKNOCBKYGQK-OVCLIPMQSA-N	505.310	3.860	30	40	KHEB	
COc1ccc(CN(CCCN2CCOCC2)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]23)cc1OC	70687702	WOQBIFKPOPOTNT-QNEZSEBDSA-N	542.717	3.755	30	40	KHEB	biogenic
COc1cc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97970897	JXYGTNHGLONKAX-RUZDIDTESA-N	566.607	3.768	30	40	KHEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@@H](C)O1	150390058	RMOVSLQAVOPMKG-UCJJUJPZSA-N	681.728	3.798	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C[C@@H](O)CON=C2c3ccccc3-c3ccccc32)C[C@H]2CCCO2)cc1	257173407	MBGZHLWEQCWJMC-FGZHOGPDSA-N	506.624	3.975	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC(C)C)C(C(=O)OCC)=C(C)N=3)cc1OCC	408936760	INZLUKKAKZVLFX-IAOUMNOZSA-N	560.672	3.996	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2	100255310	MHZPUKZUPWWMQK-QHCPKHFHSA-N	561.499	3.668	30	40	KHEB	
C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	100972802	CIJCTINCMYQCQH-QAYQYMSWSA-N	538.445	3.661	30	40	KHEB	
O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc2c(c1)OCCO2	101072303	PKHYRPKXPQEACI-HOGKFDNTSA-N	524.371	3.929	30	40	KHEB	
COC(=O)C(=O)/C(=C\NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(=O)c1c(C)[nH]c2ccccc12	104303928	RVYGPPHZJGWXQI-AQTBWJFISA-N	583.673	3.529	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(I)cc4)c(=O)n32)cc1	408855384	CSMNRPOOXKPRHN-RNHBDSLOSA-N	586.451	3.968	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1OC	8859246	BQMPXCMHFOZYSQ-QFIPXVFZSA-N	521.397	3.921	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)C[C@H]2CCCO2)cc1	40143019	MBGZHLWEQCWJMC-FCHUYYIVSA-N	506.624	3.975	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150384945	ITXYVYHAEBCKRG-CNXZJCAJSA-N	682.791	3.742	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3c(C)n(CC#N)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC)cc1	408823774	OUYBODAJBAJXPP-DBXPASCUSA-N	540.645	3.984	30	40	KHEB	
CCOc1cc(Br)c(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408944017	GAZWNOAOINJRLD-MSNSGGQWSA-N	635.512	3.767	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccccc2/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408959445	ZREPQKBAJPVNRI-XWJYHFIESA-N	646.697	3.963	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408980544	FMVNTJFSPABXGO-LBLGWMPZSA-N	610.688	3.973	30	40	KHEB	
O=C(COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])N1CCOCC1	409404375	KSHKWHLEGSURJZ-UHFFFAOYSA-N	592.406	3.854	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C1=O	2061589	SBNYGEDOMVXNEP-LICLKQGHSA-N	534.306	3.656	30	40	KHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(Cl)c1OCC#N	408755788	MZCQFDRMMSGKNW-RIYZIHGNSA-N	504.724	3.988	30	40	KHEB	
N#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	408786316	PGULANGGFWUDTG-NTEUORMPSA-N	507.671	3.513	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OCC=C)c4)c(=O)n32)cc1	408849490	WAWOULHAYRFKKD-MBXGISOLSA-N	516.619	3.928	30	40	KHEB	
Cc1ccc(OCCOc2cccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)c2)cc1C	408973109	YUEQMLSIOWYWFA-MWAVMZGNSA-N	532.645	3.670	30	40	KHEB	
O=C(COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1)N1CCOCC1	409308480	XTYJVZPMSVAPGN-UHFFFAOYSA-N	508.534	3.930	30	40	KHEB	
COc1cc(OC(=O)c2cccc(Br)c2)ccc1/C=N/Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	8453803	WOZRDMGNDNISPJ-OGLMXYFKSA-N	582.459	3.745	30	40	KHEB	
O=[N+]([O-])c1cccc(/C=N/Nc2nc(OCC(F)(F)F)nc(N3CCCC[C@@H]3c3ccccn3)n2)c1O	12360597	SNXQQEBRLYEAQO-WSFCMVBOSA-N	518.456	3.999	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccco2)cc(OC)c1OC	15885018	NAERMEWXIVECDT-HSZRJFAPSA-N	507.495	3.855	30	40	KHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3cccs3)N(c3ccccc3)C2=O)cc1	16754901	GAUOUCCIUHNPBQ-IPVOUAOMSA-N	501.611	3.979	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	101316197	SKYSGNFERZMRNJ-YBZSAHNDSA-N	552.900	3.619	30	40	KHEB	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]12C	118912961	MNDGNVYXIHWJOQ-VGPMEFBLSA-N	518.578	3.560	30	40	KHEB	
CCNC(=S)N/N=C/c1cc(I)c(OCCOc2ccccc2OC)c(OC)c1	408963415	BRKWTLCLBCDRNV-YDZHTSKRSA-N	529.400	3.584	30	40	KHEB	
C=CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408977670	XQDHRNVEYGCGKB-PBMMVTTKSA-N	504.608	3.762	30	40	KHEB	
CN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1cccc(C(=O)N2CCOCC2)c1	409169864	SHIJBRQNLPWJPH-XFKFKZEQSA-N	502.390	3.861	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1cc(F)c(F)c(F)c1)C2=O	604404876	HSRQBLUZCWRYTD-YLUJPBCVSA-N	617.964	3.606	30	40	KHEB	biogenic
CCOc1cc(Br)c(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	101311348	WCVGAYZNFBOXNS-CFOWBDCSSA-N	606.561	3.763	30	40	KHEB	
Cc1cc(Br)cc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	101313136	FMULDZTWOMWFFR-VDIKGSQVSA-N	509.447	3.746	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	101316943	FQVAALCAWGMNGZ-HZOQXCJJSA-N	542.001	3.875	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	102881333	JYVJOTXMMAOSFR-MOBKVPTQSA-N	509.404	3.927	30	40	KHEB	
C=CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccc(Br)cc23)C1=O	409142775	BFQPKXYOKFYTQR-OSSOMXAKSA-N	504.406	3.921	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc3c(c1)OCCO3)C2=O	524729151	GHJGFCZZGMAJFN-AWNXRPDDSA-N	525.941	3.609	30	40	KHEB	biogenic
COC(=O)COc1c(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	1531095915	FUJCYKBGLAZOQC-MYKKPKGFSA-N	517.336	3.799	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC(C)=O)c(OCC)c4)c(=O)n32)cc1	2049334	WWJUWHPRXXAFSL-DBXPASCUSA-N	562.644	3.687	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc(I)c(O)c(OC)c4)c(=O)n32)cc1	8445284	HHOYTLAXLFMHCY-CVGPFBNFSA-N	632.476	3.682	30	40	KHEB	
CO/N=C1\C(=O)N(C)c2c1nc1n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c(-c3ccc(Br)cc3)cn21	8466674	IBMVOHZCXCMLNX-ANYBSYGZSA-N	560.412	3.679	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccc(OC)c3)[C@@H]2c2ccc(O)c(OC)c2)nc1C	9358650	NNBSIAFANNKASH-IBGZPJMESA-N	510.524	3.744	30	40	KHEB	
CSCC[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	12296802	NDTASAZCTGYCNE-LESVVEPSSA-N	534.719	3.964	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	100661967	GLAKHFYSVCXCBT-OWXSRONMSA-N	534.634	3.640	30	40	KHEB	
C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(F)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408801914	WTBCBQQWWGJSRA-CVGPFBNFSA-N	632.451	3.563	30	40	KHEB	
NC(=O)COc1c(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cccc1[N+](=O)[O-]	409302658	FVRYTCZJEOWUPG-UHFFFAOYSA-N	511.416	3.737	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OCC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409315508	VWAMGHSXVMLHHS-UHFFFAOYSA-N	616.469	3.928	30	40	KHEB	
OC[C@@H]1O[C@H](O)[C@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H]1O	95100316	NOGNAXHAXAJNDP-CBHQDSPSSA-N	640.283	3.593	30	40	KHEB	
CC(C)CCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1	97953160	MPQGTPNZTDFSMM-HHHXNRCGSA-N	536.625	3.793	30	40	KHEB	
COc1cc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	102875382	NSLRFGXLHANHDY-NPJIAGGLSA-N	536.581	3.603	30	40	KHEB	
COc1ccc2[nH]c(C(=O)O)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]3(O)CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5[C@H](O)C[C@@]43C)c2c1	150402805	IDYPHOUSCUFIAJ-ZXKFWCECSA-N	678.779	3.660	30	40	KHEB	
COC(=O)[C@H]1[C@H](OC(C)=O)[C@@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	263598783	IGDMPTXQUGESNO-BNAHRCINSA-N	811.878	3.675	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)c(OC)cc1Br)C(C(=O)OCC)=C(C)N=2	408770312	WCBFGTBNSFHNRN-PLQXQRLBSA-N	597.487	3.590	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OCC)c1O	409033790	LSYXXWYFAYYMCS-FVIVVMBBSA-N	504.608	3.631	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)C1=O	409139803	OTFAFAIXPXWTGK-LICLKQGHSA-N	535.294	3.866	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)Nc1ccc(C)cc1	409353647	OZJNQKANEIBCSR-UHFFFAOYSA-N	517.498	3.617	30	40	KHEB	
O=C(COc1c(Cl)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1	409404468	CXAZRYDGMDIDHQ-MFRYECHYSA-N	512.881	3.546	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc([N+](=O)[O-])ccc1OCC(=O)N1CCOCC1	1531311984	KVJJDWUODGVEGJ-JFLMPSFJSA-N	572.416	3.530	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3ccc(N4CCOCC4)cc3)nc(N3CCOCC3)n2)c(Br)c1	6195195	UGFWHLBMVMTIMS-WPWMEQJKSA-N	553.465	3.805	30	40	KHEB	
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)C2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)c1	12875085	VTCXPHYDAKXZOS-UHFFFAOYSA-N	511.644	3.811	30	40	KHEB	
COC1=C(c2c(OC)cc3cc4c(c(O)c3c2O)C(=O)O[C@H](C)C4)C(=O)c2c(cc3c(c2O)C(=O)O[C@H](C)C3)C1=O	85592693	CKVKZAJXACTIEL-GHMZBOCLSA-N	560.511	3.605	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1	101313111	HTDAFVDBDMWFBV-QBZXNNKQSA-N	523.474	3.919	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@@H]1c1cc(OC)c(OC)c(OC)c1	102883202	FUIPYAGYVCBXCL-MRJHHRETSA-N	517.648	3.939	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@@H]1c1cccs1	408916374	WUDTXVOFABBQGX-YPKVGQCMSA-N	527.627	3.899	30	40	KHEB	
C=CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	409037086	XKGMQLBKODCSSX-FSFYKJEYSA-N	657.141	3.976	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccc(F)cc1	409405603	IBFJLQWDFICUMP-GKHNXXNSSA-N	512.335	3.747	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@H]1c1ccc(OC)cc1	8399694	AZQCLFQFDPJGQV-GVMLUORFSA-N	525.586	3.939	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	24193226	JBLYBNUPDZEBBE-WWOZWPLTSA-N	517.626	3.841	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	100255371	KNZPEPMMZFKWEN-VWLOTQADSA-N	547.516	3.948	30	40	KHEB	
C/C(=N\N1/C(=N/c2cccnc2)SC[C@]1(O)c1ccc2c(c1)NC(=O)CO2)c1ccc(C)c([N+](=O)[O-])c1	102925251	ZIXBUOXEUXVCDE-KFHLWIAVSA-N	518.555	3.935	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC(C)C)=C(C)N=3)cc1OC	408920295	IDSQHFROSULUHK-GJFKPFFXSA-N	567.063	3.869	30	40	KHEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(OCc4ccccc4)cc3)n2Cc2ccc(F)cc2)n(C)c1=O	8744240	UHRIZVYOBAQEJL-OKCVXOCRSA-N	512.545	3.646	30	40	KHEB	
C=CCn1c(SCC2=C(C(=O)OCC)[C@H](c3ccco3)NC(=O)N2)nc2sc(CC)cc2c1=O	24002523	GTBDSFFFJABNND-SFHVURJKSA-N	500.602	3.763	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)cc(Br)c1O	102544618	ZJFKPRSJQDUMNW-MOBKVPTQSA-N	570.396	3.643	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C	408956780	RVEBEQVSGFLGNM-AXFPXMMMSA-N	575.666	3.923	30	40	KHEB	
C/C=C1/C[N@+]2(CC(=O)c3ccc4c(c3)N(C)C(=O)CO4)CC[C@@]34C(=Nc5c(O)cccc53)/C(=C/O)[C@H]1C[C@@H]42	524729376	QSGXMLJTANEGLR-WFFCRLQVSA-O	512.586	3.965	30	40	KHEB	biogenic
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@H](C(=O)OC)[C@H](c3ccc(OC)cc3)C2)[C@H]1c1cccnc1	1422407	IOBVHZGLYFJMRI-ICDZXHCJSA-N	539.588	3.837	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(Br)o4)c(=O)n32)cc1	2189751	TYMLPFHKXORTGD-USUABIMMSA-N	529.412	3.719	30	40	KHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	14359181	XSAFGGIPCXNUIV-SMPUDCNGSA-N	516.023	3.793	30	40	KHEB	
C=CCn1c(Cc2csc(NC(=O)c3nn(-c4ccccc4Cl)c(C)cc3=O)n2)n[nH]c1=S	23041887	MWPJFSBBLDZBQJ-UHFFFAOYSA-N	500.009	3.934	30	40	KHEB	
O=C(COc1ccc(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-])OCC(F)(F)F	102927900	IEMSPCFITBXCPK-UHFFFAOYSA-N	511.246	3.643	30	40	KHEB	
COc1cc(COC[C@@H](S)CN2CCN(CCN3C(=O)c4cccc5cccc(c45)C3=O)CC2)cc(OC)c1OC	104414246	KDQBIHGEGISIRZ-QHCPKHFHSA-N	579.719	3.594	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408810167	JABGPQBIDYXDRE-RNHBDSLOSA-N	567.461	3.581	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCc3cccc(C(=O)O)c3)c(OC)c2)C(=O)NC1=S	408902758	RBMQHOUVJJTKNQ-CXUHLZMHSA-N	531.384	3.548	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)ccc1OC(C)C	408954084	PEQIAMJDHUQYFL-FAJJXVGLSA-N	605.486	3.757	30	40	KHEB	
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409065087	HGRTYCBFEGVROX-UHFFFAOYSA-N	537.350	3.854	30	40	KHEB	
CCOc1cc(/C=C2/NC(=O)N(C)C2=O)cc(I)c1OCc1ccccc1C#N	409189759	IHFPBQNQJITURN-RQZCQDPDSA-N	503.296	3.663	30	40	KHEB	
CCOc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)ccc1O[C@H](C)C(=O)OC	409308060	WATWDGTVPVPYKT-CQSZACIVSA-N	502.365	3.943	30	40	KHEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2	16741953	VHVISSLZTNFLEI-QFIPXVFZSA-N	519.381	3.675	30	40	KHEB	
CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](CC(=O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	261161599	QYLAUCISEMEEQC-MUYMLXPFSA-N	556.696	3.708	30	40	KHEB	in-vitro
O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(I)cc1	408538163	YXMCZBJJZOFRJH-AWEZNQCLSA-N	501.202	3.912	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)OC)c(OCC)c2)C1=O	409008054	VJBGRXZDXYMKPS-STZFKDTASA-N	525.579	3.807	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OCC(=O)OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	409036391	LCIMCKGLOOGSPX-RBXKPUFLSA-N	669.550	3.523	30	40	KHEB	
O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(OCC(=O)N2CCOCC2)cc1	409220882	HGPZIBROMORYOE-UYRXBGFRSA-N	502.390	3.578	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc(Br)cc2[N+](=O)[O-])cc1	409406696	KSXFWVXMAFZCEV-YKTUVVHCSA-N	553.369	3.824	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(C)N=3)cc1Br	8424363	FBVDHMOZAJZAAW-SEXPAEGTSA-N	583.460	3.854	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	34856696	FALGEIBFCJKPKU-XWRIVVANSA-N	503.617	3.613	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@@H](C)N(C)C(C)=O)[C@@]1(C)O[C@@H]1[C@H](C)[C@@H]1C[C@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2	52429258	WKPWGQKGSOKKOO-MYVWTOEBSA-N	692.206	3.534	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN2CCOCC2)cc(OC)c1OC	97966964	CANAQHPTAIOOES-MHZLTWQESA-N	576.650	3.507	30	40	KHEB	
COc1ccc(NC(=O)/C(=N/Nc2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)C(C)=O)cc1	97982624	YWOSGUQWMQRNOE-MHTZHOPKSA-N	540.580	3.741	30	40	KHEB	
O=C1C[C@@H](N(Cc2ccc(F)cc2)C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N1c1nccs1	100740631	BDTYLVCMLOWOHZ-LLVKDONJSA-N	501.355	3.776	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)[nH]c(C(=O)OC)c2C)[C@@H]1c1ccc(OC)c(OC)c1	102929246	UIPRMKVECLWHSN-UVDRRRQGSA-N	527.618	3.589	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C(=O)NC1=S	408903280	WYDINNGGEXUMIA-LICLKQGHSA-N	593.399	3.990	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040796	IHNGGXNLCRSIMS-YMSBRDKKSA-N	567.461	3.581	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@H](c1cc(OC)ccc1OC)C(C(=O)N(CC)CC)=C(C)N=2	409119130	RIMKLNAWZNVRGZ-ABBNRAPFSA-N	547.677	3.686	30	40	KHEB	
C=CCc1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(N)=O	409324602	UZMFKEFYJASEPD-UHFFFAOYSA-N	513.392	3.595	30	40	KHEB	
COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(F)cc4)c(=O)[nH]c3=O)N2)c1	19848652	CSUDUDQQAODRAZ-UHFFFAOYSA-N	502.346	3.866	30	40	KHEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506484	VJFZDEFTRQCXHE-LHUFXSHWSA-N	501.374	3.571	30	40	KHEB	
O=C(COc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	101315660	OYURGRYVAWMKQJ-MALQWJOCSA-N	520.938	3.919	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C	102880268	OMGGICJFXPFVJP-GHNGSUTGSA-N	509.496	3.781	30	40	KHEB	
CC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(C)cc3)N(CCCN3CCOCC3)C2=O)cc1	102961692	FYYPJFKQBDMVKV-ROBQPBDMSA-N	508.644	3.880	30	40	KHEB	
Ic1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1	209616200	NLGXCQNIQJHIPI-ODCIPOBUSA-N	530.107	3.949	30	40	KHEB	
Cc1ccc(NC(=O)COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409340628	AHJOGFNTDHBDJD-UHFFFAOYSA-N	552.341	3.981	30	40	KHEB	
COc1ccc([C@H]2C3=C(C[C@@H](C)[C@]4(Oc5c(Cl)c(OC)cc(OC)c5C4=O)C3=O)N=C3N=CNN32)cc1OC	604405353	RHAYNJFIDCXSOM-LEKDHXENSA-N	552.971	3.511	30	40	KHEB	biogenic
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@H](O[C@@H]3CC(C)(C)[C@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@@H]2O)[C@H](CC=O)C[C@@H](C)[C@H](O)C=CC=CC[C@@H](C)OC(=O)C[C@H]1O	1569986092	PKDCCWOXZIHRIH-SLLFRROESA-N	783.997	3.718	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	8441350	SVEADNYQHLBLRO-VWLOTQADSA-N	506.555	3.751	30	40	KHEB	
CN=c1nc(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3C#N)c(OC)c2)[nH]c(=Nc2ccccc2)[nH]1	408734726	COWHXKWUNAQZGJ-RWPZCVJISA-N	511.502	3.527	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408834356	WCAMPOGCYDJJJJ-YJADQXIJSA-N	552.450	3.772	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)OC(C)C)c1	409353678	PLXMXQQOFHDMDA-UHFFFAOYSA-N	507.616	3.999	30	40	KHEB	
O=C(O)c1ccc(COc2c(Br)cc(C=Nn3c(O)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1	409357987	SMBLPSLTTROBPX-UHFFFAOYSA-N	539.298	3.932	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2c(N3CCN(c4ccc(F)cc4)CC3)nc3c(C)cccn3c2=O)SC1=S	2253237	LYDMXYZUNLBWTA-LTGZKZEYSA-N	521.643	3.856	30	40	KHEB	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCSC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	118917701	FWMWFDLLCADIPD-DPWSYQOTSA-N	587.783	3.513	30	40	KHEB	
COC(=O)[C@H]1[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@H]1O)OCO2	254079222	SFIMJDKEAAKAPV-LGRTYHFNSA-N	753.842	3.990	30	40	KHEB	
C=CCOc1c(I)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1I	409147136	VERWJJRZRARCBD-OAHLLOKOSA-N	607.182	3.925	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(Br)c1OCC(N)=O	1531131584	HHMNMFMHXIGYHK-KALUYTGESA-N	566.250	3.974	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	9124609	IIMDDJRGZWQURJ-LAJNKCICSA-N	523.567	3.979	30	40	KHEB	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@H]1c1ccccc1F	9374943	UCEOTTKDPTWQBB-HSZRJFAPSA-N	516.591	3.615	30	40	KHEB	
CCCN1C(=O)[C@@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557260	UFWOLUGMQPOSNH-GIWHPOJPSA-N	502.567	3.678	30	40	KHEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1	18063638	MSHSLLVGPIGZLW-UHFFFAOYSA-N	505.604	3.522	30	40	KHEB	
O=C1C(Cl)=C(NCCCN2CCN(CCCNC3=C(Cl)C(=O)c4ccccc4C3=O)CC2)C(=O)c2ccccc21	100353375	FOZVVPODMRVHEP-UHFFFAOYSA-N	581.500	3.623	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100618268	CIUSXDVJWDTTOZ-FQWPPLDYSA-N	616.477	3.976	30	40	KHEB	
C/C=C(\C)C(=O)O[C@@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@]3(O)[C@@H](OC(=O)CCC)C[C@@](C)(OC(C)=O)[C@H]2[C@@H]1OC(=O)CCCCCCC	253387417	IXFPJGBNCFXKPI-WHJBIPOISA-N	650.762	3.928	30	40	KHEB	biogenic,in-vitro
Cc1ccc(OCCOc2ccc(/C=N/Nc3cc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1C	408964755	ZSBBEVYIZSQMED-MWAVMZGNSA-N	532.645	3.670	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(Cl)cc1)C2=O	524730616	PJWQKJGYKSHLMD-IPAQCRBRSA-N	598.439	3.843	30	40	KHEB	biogenic
O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	3396261	OALDYJYXOIUNNU-UHFFFAOYSA-N	552.678	3.941	30	40	KHEB	
C/C(=N\Nc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	13562414	UGTJPPHVPFPWKQ-NDZAJKAJSA-N	523.553	3.738	30	40	KHEB	
CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@H](C)COC	15912500	OMEIXGBCMPQNKA-GBPGSPNYSA-N	516.576	3.997	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)c(OCC)c2)cc1	16734419	FDLGQUBVADSXCG-SANMLTNESA-N	522.598	3.656	30	40	KHEB	
CN1C(=O)C[C@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc2c(c1)OCO2	96737093	UOOVVVDHSRFELZ-UFIXSJTLSA-N	509.325	3.610	30	40	KHEB	
O=C(NCCO)[C@](F)(OC(F)(F)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F	103592188	LENQWYBQXKARDJ-NJGYIYPDSA-N	539.138	3.968	30	40	KHEB	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1cccc([N+](=O)[O-])c1	104608941	YOQQLYYHPJJUJD-AZIXZEHSSA-N	520.582	3.994	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OC)c1	408958533	WFACPIPTXYCCAJ-FQTPHSNDSA-N	635.512	3.765	30	40	KHEB	
C=CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OC	409199359	CGPFQPFLNQWOQC-RQZCQDPDSA-N	504.312	3.693	30	40	KHEB	
COc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409277775	CAHQOERHZUSKRR-UHFFFAOYSA-N	587.471	3.594	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(=O)N1CCOCC1	409334488	MDFSFKZQFGZMHA-QGZVFWFLSA-N	527.419	3.792	30	40	KHEB	
O=[N+]([O-])c1ccc(N2CCCCCC2)c(/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)c1	100475879	DVIVAIQMKHSLQW-SGWCAAJKSA-N	557.673	3.583	30	40	KHEB	
C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCn2ccnc2)c1	101313871	WIXIWOPOXRJQHQ-IUKMQXEJSA-N	501.539	3.731	30	40	KHEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	102598134	PEZWQVLDSOKLOD-MRJHHRETSA-N	534.546	3.838	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(C(=O)N4CCCCC4)cc3)c(OC)c2)C(=O)NC1=S	408544822	VKJQPSVQXZBYHR-JWGURIENSA-N	519.623	3.713	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	408991809	YVKRZAQRYVDVPB-JQTKYWOZSA-N	581.650	3.855	30	40	KHEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)c(Cl)c1OCC(=O)OC(C)C	409409799	XCVKKIBRYIJLBP-DSIZOQBWSA-N	539.810	3.973	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15228486	GCCUINXGAATWRJ-SIBVEZHUSA-N	506.599	3.709	30	40	KHEB	
COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	97966963	TUDWJFPXOQOYEG-UPCLLVRISA-N	587.467	3.787	30	40	KHEB	
C=CCN1C(=O)[C@]2(SC1=S)[C@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@@]21C(=O)N(C)c2ccc(OCC)cc21	101246224	LBCRDIKURWARII-NNZIQWQDSA-N	583.732	3.797	30	40	KHEB	
COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(C(C)C)cc1	102885498	WGDURFPQVAYDTB-AYWGPLOBSA-N	500.617	3.519	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OC)cc4C)c(=O)n32)cc1	2049367	IYOBEDXNNKXRJM-QKSFETHESA-N	504.608	3.680	30	40	KHEB	
COc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(OC(=O)c4ccccc4)cc3)NC2=O)cc1	8722405	WXDYVWZBZZHEHP-PSZYXBCASA-N	502.552	3.865	30	40	KHEB	
COC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)[C@@H](C(=O)OC)[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1	8892449	UFXHSRDYGJWIQE-XWGVYQGASA-N	509.562	3.829	30	40	KHEB	
COc1ccc(C2=NO[C@@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6sc7c(c6C#N)CCCC7)C(=O)[C@@H]45)[C@H]23)c(OC)c1	101261488	HRJACMSOZXXSMY-GTXSQYAOSA-N	503.580	3.690	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	109872135	KANQYWOJTSLYKC-NLZIUFDSSA-N	536.675	3.963	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1Br	408934219	LQUYNTHJXUOAFL-KXERKJKRSA-N	597.487	3.590	30	40	KHEB	
C=CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC	409108347	WHORMUDRNGCJLU-XKGHIZKOSA-N	547.677	3.686	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	8934672	VHVMLNJBIRRBIH-SANMLTNESA-N	506.599	3.951	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(Cl)c3)C(=O)C(=O)N2CCCN2CCOCC2)cc1	8988020	FKGWEMMATWJMDN-NXLSWJSLSA-N	515.006	3.891	30	40	KHEB	
CCOc1ccc2nc(SCC(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCCCN4)c3)[nH]c2c1	18125045	BEBBTYHKCVBSHQ-UHFFFAOYSA-N	501.634	3.943	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)cc2Cl)cc1OC	32505191	GBZIUSVVKOSRGQ-XIRWQIPHSA-N	515.440	3.855	30	40	KHEB	
O=C1C=CC(=O)C(SCCCSC2=CC(=O)C(SCCCSC3=CC(=O)C=CC3=O)=CC2=O)=C1	43628348	XACXNWIMMWRGRQ-UHFFFAOYSA-N	532.686	3.803	30	40	KHEB	
CCOC(=O)N(C)CCc1cc2c(c(OC)c1/C=N/N=C/c1c(CCN(C)C(=O)OCC)cc3c(c1OC)OCO3)OCO2	70700202	ZUCZBKNYZFZDDY-IHXWQEJPSA-N	614.652	3.876	30	40	KHEB	biogenic
COc1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc(Cl)c1OCC(=O)O	408929756	NOOHAVZPIAFYBS-IWQUJPBHSA-N	517.991	3.882	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)cc(I)c2O)C1=O	409099117	SBPCDRRBRLWLMN-BJMVGYQFSA-N	513.094	3.824	30	40	KHEB	
C=CCn1c(=O)/c(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)s/c1=C(C#N)/C(O)=N/c1ccc(SC(F)F)cc1	97981811	CXNIVLDOXTYYRY-VZETYVODSA-N	558.544	3.839	30	40	KHEB	
CSCC[C@H](NC(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O	118919146	NDTASAZCTGYCNE-CMPNPVCBSA-N	534.719	3.964	30	40	KHEB	
C=CCN1C(=O)/C(=C\c2cc(I)c(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(OC)c2)C(=O)NC1=S	408903825	ZZMLXYNWXAFKLP-QPEQYQDCSA-N	610.342	3.721	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	409206018	GVMNVFKRZCRQIL-OWXSRONMSA-N	534.634	3.640	30	40	KHEB	
O=C(COc1c(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-])Nc1ccccc1F	409343166	HRIKWTZJOFVJSQ-UHFFFAOYSA-N	556.304	3.812	30	40	KHEB	
C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1[C@H](C)NC(=O)c1ccccc1C	409362002	ROSLXVDAACGTMQ-NRFANRHFSA-N	504.660	3.704	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc3ncccc3c1)C2=O	524729582	ZJGFCICBTMKSQI-FLXVFZMFSA-N	615.042	3.737	30	40	KHEB	biogenic
COc1ccc2c(c1)[C@@H](CCNC1=CC(=O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)C1)C(=O)N2	604405163	LFTFALWXQZAAHC-GZVCGHTCSA-N	526.973	3.888	30	40	KHEB	biogenic
CCOc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20065682	OTYVBKKGKIFPAB-QFIPXVFZSA-N	515.404	3.758	30	40	KHEB	
CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCCCC4)c3)=C(O)C(=O)N2CCCN(C)C)cc1	98047951	SKYMRDMEOJCWFD-AREMUKBSSA-N	539.698	3.954	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(I)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409295050	NNRLBSNGMQMPKN-NSHDSACASA-N	600.207	3.903	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(=O)Nc1ccccc1	409345920	LXCQHDWMCQKCKJ-UHFFFAOYSA-N	523.343	3.773	30	40	KHEB	
O=C(COc1ccc(Br)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccc1F	409409250	UTYVEYZYSHSFEF-GKHNXXNSSA-N	512.335	3.747	30	40	KHEB	
C=CCN1C(=O)[C@]2(C(C(=O)c3ccc(OCCC)cc3)=C(O)C(=O)N2CCCN(C)C)c2ccccc21	20461346	UPADIAVVVKBLES-GDLZYMKVSA-N	503.599	3.692	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310155	NHXLFOCDTDQYOH-FQCZDGKXSA-N	515.440	3.855	30	40	KHEB	
CCOCCCn1c(=O)/c(=C\c2ccc(OC(F)F)c(OC)c2)s/c1=C(/C#N)C(=O)Nc1ccccc1Cl	102963196	VQEPTNGFWFGSOW-BUFGWUEUSA-N	564.010	3.742	30	40	KHEB	
Cc1cccc(-n2c(=O)/c(=C/c3ccc(N4CCCCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)c2nnc3n2CCCCC3)c1	105752199	AIYMXNGJDSXNGY-UACPWVLQSA-N	581.702	3.975	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)N[C@H](CCSC)C(=O)O)CC[C@]4(C)[C@@H]3CC[C@@]21C	253533308	FWMWFDLLCADIPD-BXODZRNXSA-N	587.783	3.513	30	40	KHEB	biogenic
CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)ccc1O	408818219	PFENVHXTHBVAPH-FHMSYZJOSA-N	566.639	3.881	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N/N[C@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OC	408943680	FZYKLQMKPHLOSO-NUQBMMRGSA-N	633.496	3.543	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc(OCC)c1OCC(=O)O	409124684	LICIVWQTUROFCF-FYJGNVAPSA-N	552.580	3.737	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)N/C(=N\N=C(/C)c3ccc(Br)cc3)S2)cc1	9307534	JGWLWVJDHIZQML-WUERFNLMSA-N	517.405	3.966	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1C	102861014	NUYXEHPPJOSCPT-HOGKFDNTSA-N	515.404	3.520	30	40	KHEB	
CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)ccc1O	102868138	FQMAMKWRHKOGLF-NEMSTITPSA-N	503.555	3.823	30	40	KHEB	
COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O	408831015	PFILHDLIEGZSSI-OEAKJJBVSA-N	517.513	3.859	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(-c2ccc(F)cc2)o1	408958315	VOIXGBHSXQRGPP-AAGWNSTHSA-N	552.559	3.606	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccccc1	408986535	MSLURGDZUYFOAV-OCKNXMHGSA-N	551.624	3.847	30	40	KHEB	
CCOc1cc(Br)c(N2/C(=N\C(=O)[C@@H](C)CC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OCC	32506306	BXKCHBHCHGGCDR-OFNWQJEESA-N	519.483	3.894	30	40	KHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317211	RPKMUBZJDYTUTC-BDTVHBJNSA-N	502.658	3.673	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	102590203	VQSBYYICLNFOHY-GHNGSUTGSA-N	560.382	3.721	30	40	KHEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)n(-c3ccc(C)c(C)c3)c2=O)cc1	150471353	MCVMNURNJYBFNT-OKENKCOHSA-N	656.786	3.619	30	40	KHEB	
CC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	408729415	FEMYEIIJEFLKPE-KMBIYUNPSA-N	527.602	3.848	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccccc2C)c1C	408956783	RVEBEQVSGFLGNM-DBNGTPQOSA-N	575.666	3.923	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	408957943	UUTJXVLYCBATSB-WHAQVWSMSA-N	619.631	3.694	30	40	KHEB	
Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC(=O)N4CCOCC4)c(Br)c3)S2)cc1	409369297	AQTGNGDALVQWSH-MOSHPQCFSA-N	516.417	3.887	30	40	KHEB	
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	8789050	MAMQACNXCBNHTD-JECXCSDASA-N	502.652	3.867	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	8834996	GVHHUEQPTRMHFM-XMMPIXPASA-N	506.990	3.745	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70697259	FUVDYCXBYAAAMB-NCKBYVGISA-N	569.743	3.950	30	40	KHEB	biogenic
C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc1OC	100618272	CIUSXDVJWDTTOZ-RNHBDSLOSA-N	616.477	3.976	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Br)cc2)c(C)c1	102927964	BYDGMONZBDYZRC-AYWGPLOBSA-N	529.431	3.910	30	40	KHEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1	408720838	FJLRDUSTSIJXPQ-MYKKPKGFSA-N	505.882	3.872	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc1OC	408947532	QHPIXVRTBMBONJ-KXERKJKRSA-N	627.513	3.599	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)c(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	409407145	LFGYMMILORBMMG-GNTOHDJUSA-N	528.275	3.594	30	40	KHEB	
CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	9009186	KEBVQONGZAONGR-DEOSSOPVSA-N	509.559	3.540	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN(CC)CC)ccc1O	20267571	CJUUZMYJTDBXKS-RUZDIDTESA-N	510.587	3.872	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	101314361	RGZVFRPPVYEDRK-SKVRXYAYSA-N	547.674	3.559	30	40	KHEB	
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccnc3)cc2)c1	102719126	LYGIRPHIGNXJFA-UUALVTFQSA-N	513.594	3.723	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)OC	103852967	IFHMSYFPCNTDPB-XNTDXEJSSA-N	533.375	3.700	30	40	KHEB	
Cc1ccc(S(=O)(=O)N/N=C(/c2nc3ccc([N+](=O)[O-])cc3nc2O)[C@H](O)c2ccccc2Cl)cc1	104295180	WOKVPWYZNYRAMP-FILJVYHVSA-N	527.946	3.622	30	40	KHEB	
CCOC(=O)COc1c(I)cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc1I	408750957	UNBOWQVKYIHZIQ-SCDVKCJHSA-N	596.119	3.587	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(C)cc1)C(C(=O)OCC)=C(C)N=2	408831271	QLSIBCQJZXSYLM-FCKOQQNDSA-N	551.462	3.881	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408835931	ZAMYIKVUPXNWPK-YJADQXIJSA-N	599.450	3.614	30	40	KHEB	
COC(=O)COc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1I	408915481	WAVVRMAWTCAKAC-UHFFFAOYSA-N	574.108	3.910	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@H](c1ccccc1)C(C(=O)OCC)=C(c1ccccc1)N=2	408991838	YYNDOLHOZDONSC-SOEBIRPASA-N	520.610	3.948	30	40	KHEB	
CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15228488	GCCUINXGAATWRJ-AFMDSPMNSA-N	506.599	3.709	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2c2nnc(C)s2)cc(Br)c1O	97968012	JFJBYYJKUDDNLE-SFHVURJKSA-N	560.382	3.877	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1/sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	100303661	CNXRZDXQAOJCEG-NNAGEYCMSA-N	568.651	3.981	30	40	KHEB	
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cccc(Cl)c21	100910130	MFEHOMROPNSTSC-VYIQYICTSA-N	512.016	3.549	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1cc(Br)c(O)c(OC)c1	102895433	QKOGREZJLPCIKY-RTDSZZKTSA-N	518.360	3.555	30	40	KHEB	
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)[C@H]1C=Nc1ccccc1I	408538014	YMDASAHHPKOJON-LBPRGKRZSA-N	512.101	3.655	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1[C@@H](C)NC(=O)Cc1ccc(OC)cc1	408596123	OROPJBYEFLPWSO-GOSISDBHSA-N	537.642	3.800	30	40	KHEB	
COC(=O)COc1c(Br)cc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1OC	409150690	CXCLNWTZNGLWKY-RIKHPTDWSA-N	604.479	3.716	30	40	KHEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1I	409216132	FOGSMELXILXNAC-GZTJUZNOSA-N	521.286	3.527	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O)c(I)c2)SC1=S	409330028	JSGXOIQAGJFJMM-POHAHGRESA-N	529.162	3.989	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)c(OCC(N)=O)c([N+](=O)[O-])c1	1531131362	SISXGVTZMZIYGP-MWYAZZEHSA-N	536.770	3.764	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN2CCOCC2)cc(Br)c1O	102513468	OCSFWWDTEHCJFO-CIKQMSCWSA-N	587.467	3.631	30	40	KHEB	
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(=O)(=O)c2ccccc2)s1	225268445	FSNTWEOWESHWSM-UHFFFAOYSA-N	506.631	3.667	30	40	KHEB	
CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OCc1ccccc1	4946072	KOXIAMZGTRXNMC-CLPFNFTISA-N	512.580	3.883	30	40	KHEB	
O=C1OC2(CCCCC2)OC(O)=C1[C@@H]1C(=O)C(Br)=C[C@H]1N1CCN(c2ccccc2)CC1	8385683	RLFVQRWTJKOELN-RTBURBONSA-N	503.393	3.658	30	40	KHEB	
COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)c1OC	9110730	CYHSMHBGCXHTQJ-DEOSSOPVSA-N	528.577	3.541	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	101314842	ARNZWYMUBUDRSP-XYWJIMBVSA-N	547.674	3.872	30	40	KHEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc(C)c(C(C)=O)s2)cc1	102598132	PEZWQVLDSOKLOD-JBCNATCCSA-N	534.546	3.838	30	40	KHEB	
O=C(O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	102980669	NRZHSHQNTBJPTB-LSHDLFTRSA-N	535.878	3.807	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	107789634	BBRBQJFRHWZOEM-FQEVSTJZSA-N	516.023	3.629	30	40	KHEB	
N#Cc1cc(Cc2ccc(NC(=O)CSC(=S)N3CCOCC3)c(C#N)c2)ccc1NC(=O)CSC(=S)N1CCOCC1	150427473	ODOOWMFCMDHFET-UHFFFAOYSA-N	654.865	3.598	30	40	KHEB	
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OCC(=O)O)cc1Br	408793428	FKVKPMXVYQYJPN-FQEVSTJZSA-N	514.328	3.663	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1OCC	409034561	HWFWSZURPPYPSQ-KOBOZNMDSA-N	620.724	3.876	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)OC(C)C)c([N+](=O)[O-])c1	409302732	FLNGHBLJUZDKKU-UHFFFAOYSA-N	547.362	3.851	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC	409309389	GLCCUOHWMLVEIY-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O[C@H](C)C(=O)OCC	409399172	IFBUBQKRXKBOFS-FPXKJXHESA-N	526.542	3.617	30	40	KHEB	
COc1cc(OC)c([C@@H]2C3=C(C[C@H](c4cc(OC)c(OC)c(OC)c4)CC3=O)Nc3ncnn32)cc1OC	18198293	BLQBJRQQLKITLY-HWRSSNJWSA-N	522.558	3.745	30	40	KHEB	
COc1cccc2cc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccc(Br)c3)oc12	102883567	DKJJJOVFXWFULQ-HOGKFDNTSA-N	541.398	3.958	30	40	KHEB	
COC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)C1=O	408548534	IHNPGQOGDVWCJS-CAOOACKPSA-N	504.724	3.619	30	40	KHEB	
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc(OC)c1OCc1ccc(Br)cc1	408549760	YMULGQPBZFISMV-YBFXNURJSA-N	515.360	3.831	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Br	409043638	SMRWBGSKQIBIRT-VGOFMYFVSA-N	549.131	3.798	30	40	KHEB	
C=C(C)COc1ccc([C@H](CC(=O)OC)c2c(O)ccc3c2O/C(=C\N2CCOCC2)C3=O)cc1OC	604405450	SYCFQYRAHUOANU-ORQKMDSUSA-N	509.555	3.799	30	40	KHEB	biogenic
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	1531304491	CZDCKIAFYPZWPA-KIBLKLHPSA-N	581.221	3.919	30	40	KHEB	
COc1ccc(/C=c2\s/c(=C(/C#N)C(=O)Nc3ccc(Cl)cc3)n(-c3ccc(OC)cc3)c2=O)cc1	3220848	MUHCOULZNUHXDN-QYNYLEGKSA-N	517.994	3.711	30	40	KHEB	
COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(OC(=O)c4ccccc4)cc3)NC2=O)cc1	8722404	WXDYVWZBZZHEHP-YABPMDJWSA-N	502.552	3.865	30	40	KHEB	
CC1(C)C[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	100098783	JKNMNKKNECAYDM-KDBDYJRWSA-N	572.644	3.985	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC)cc3C)[C@H]2c2ccc(O)c(OC)c2)nc1C	102699380	AKNRMFWZTKVXEM-YDJIHCHBSA-N	524.551	3.896	30	40	KHEB	
COC1=C2C[C@H](C)C[C@H](OC)[C@H](O)[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](OC)/C=C/C=C(/C)C(=O)NC(=C(/C=N\C(C)(C)C)C1=O)C2=O	104169239	MCWXLLZNLHMYJE-FHWXQVCTSA-N	643.778	3.648	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409276941	YIMSFFGUTZGKEI-CYBMUJFWSA-N	518.364	3.697	30	40	KHEB	
O=C(O)c1cccc(COc2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2I)c1	409401060	ABURYKKFMPMKFL-SNHGZMDHSA-N	542.329	3.709	30	40	KHEB	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@@]4(C[C@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)C(/C=C/C(C)=O)=CC[C@H]14	2332241395	TYQLALYCGAKSBE-IJDQIRDPSA-N	508.611	3.810	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8399724	CJOFEFUALBZICH-CRCYZHLCSA-N	585.638	3.956	30	40	KHEB	
CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cc1	8872817	YGCSDCPSEQIJIA-NLRVBDNBSA-N	504.599	3.567	30	40	KHEB	
COc1ccc([C@@H]2N(/C(C)=N\S(=O)(=O)c3ccc(C)cc3)CCN2S(=O)(=O)c2ccccc2)cc1	10078473	BMILNYSJTHEQHK-PJFJNZCFSA-N	513.641	3.816	30	40	KHEB	
COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)cc1	33660399	MFVOILXRQQXADP-CQSZACIVSA-N	510.645	3.857	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c1	98047932	XETLBMSOOBUTGI-SANMLTNESA-N	569.724	3.535	30	40	KHEB	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	101309609	SMEGQQIPGZRGHD-PITQIPGUSA-N	551.637	3.702	30	40	KHEB	
CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)c(OC)c2)cc1	102931570	GCJLSBCZYJGYOI-CJJGVWJISA-N	524.614	3.637	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	226454093	DNRURSDGPYRIOG-GOQIDCJHSA-N	559.710	3.823	30	40	KHEB	
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1	408832363	QIPUNMYMRIKVQT-CNSVBDKNSA-N	577.968	3.905	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(-c2cc(C)c(C)c([N+](=O)[O-])c2)o1	408957045	SANQWKFNZNZDIE-OWQGGIICSA-N	607.620	3.992	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408991074	YYQHCZKWBOOLJK-RWDZFFNTSA-N	550.636	3.956	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409344557	HHRLYTQXYFCLFP-NSHDSACASA-N	569.206	3.848	30	40	KHEB	
C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@]23C(=O)N(CC)c2ccccc23)cc1C	9557625	OBJBMWYBEJNMSG-OLILMLBXSA-N	502.567	3.838	30	40	KHEB	
COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)[C@@H]1c1cccc(Cl)c1	102867089	YKNJBCAHWMDTLH-MOBKVPTQSA-N	519.019	3.583	30	40	KHEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1c1ccc(Cl)cc1	106258867	MIHCMAMFVWXUQI-BNKYSFNASA-N	551.061	3.580	30	40	KHEB	
CCCCCCCCCCCCO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	169682511	PIEYYMFAQMSYFF-NRWDCXGPSA-N	515.644	3.580	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OC	408870333	WFQJDZQMPNPOTE-LCYFTJDESA-N	522.270	3.670	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	408937911	AEMFYVFOOALXRN-DTJLTPKNSA-N	649.657	3.703	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	409091248	OTFCKEGMQAMERE-PTNGSMBKSA-N	543.379	3.822	30	40	KHEB	
COc1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	1531124391	CAHQOERHZUSKRR-FDVSRXAVSA-N	587.471	3.594	30	40	KHEB	
CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)c(Cl)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1	20234223	UNIIGHFMICUJQN-QHCPKHFHSA-N	500.979	3.658	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cccc(OCc2ccccc2)c1	408947962	JYJNEEKWBIGBFI-YTZGOHALSA-N	574.634	3.786	30	40	KHEB	
O=C(COc1c(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1ccc(F)cc1	409357101	ITBRDDLNZGUXHG-UHFFFAOYSA-N	511.853	3.703	30	40	KHEB	
O=C(COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1I)N1CCOCC1	1531383805	QLSMGUIGOOCZFE-STBIYBPSSA-N	594.409	3.788	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1cccc(Br)c1	20229116	QGUWQQLCCRVKPU-OAQYLSRUSA-N	501.377	3.750	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	34794058	UPWADFURZHVWEF-NRFANRHFSA-N	509.632	3.538	30	40	KHEB	
COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c1	70704807	SKACJQLPKOBOMY-GLYQIKNISA-N	542.544	3.992	30	40	KHEB	biogenic
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	85902503	MAMQACNXCBNHTD-USAATDAPSA-N	502.652	3.867	30	40	KHEB	
C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1nc2ccccc2s1	100961701	BPLSSSZNXUINOR-UHFFFAOYSA-N	524.628	3.752	30	40	KHEB	
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1I	408778763	YRIMICCLMUTJLN-XNTDXEJSSA-N	506.683	3.623	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(O[C@H](C)CC)c(OCC)c2)C(=O)NC1=S	408902189	LPENWZBTABNUTL-ZMTLZGASSA-N	514.385	3.680	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)OC)c2)o1	408941407	CWIIITVISJQQEA-JRJPBFLUSA-N	627.050	3.907	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)N1CCOCC1	409312437	KYERCSZIPSBEBC-QGZVFWFLSA-N	557.445	3.801	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@H]3c1ccc3c(c1)OCO3)C2=O	524730450	JLPIORYPTNGBLD-NJAKMQSKSA-N	511.914	3.567	30	40	KHEB	biogenic
C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@@H]2C[C@@H]2C(C)(C)CC[C@@H](OC(C)=O)[C@@]2(C)[C@H]3[C@H](OC(C)=O)C[C@@]14OC(C)=O	4268189	OIXLIHYKMPAROR-MUICKSLQSA-N	532.630	3.663	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1cc2ccccc2o1	101072374	WWIQZPLDKZNLBG-MOBKVPTQSA-N	511.372	3.949	30	40	KHEB	
CC(/C=C/C=C/C=C/C=C/C(=O)C1=C(O)[C@H](CCC(=O)O)N(C)C1=O)=C\[C@H](C)[C@H](O[C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C(C)C	261499896	ALLWPCYJUTZQBK-VZZQCBBHSA-N	587.710	3.778	30	40	KHEB	biogenic
C[C@@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3=O)C(=O)O	299817643	MNXGGTWKTCLFDT-BYESTCNFSA-N	528.642	3.519	30	40	KHEB	biogenic,in-vitro
Cc1cc(N=C2NC(=O)/C(=C/[C@H]3C(=O)NC(=S)N(c4ccccc4)C3=O)S2)cc(C)c1Br	408755380	KZYSKTQXPNOAAN-HEUOVEHFSA-N	529.441	3.864	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCC#N)c(=O)n2[C@H]1c1ccc(OCC)cc1	408823305	DUGQNOCAJLOVLU-YMSBRDKKSA-N	612.502	3.870	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1	408937878	ACIPRGXEBRQANV-XWLJFQIRSA-N	676.723	3.971	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)cc1	408991349	ZXPVZRSKWVZKRV-YMWOEAMWSA-N	551.624	3.847	30	40	KHEB	
COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc(I)c1OCC(=O)O	409074238	YUQLDFSILYJQOS-UHFFFAOYSA-N	595.386	3.651	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409104661	GRLZCCNHSABABU-YBFXNURJSA-N	512.360	3.700	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OCC#N)c(=O)n2[C@H]1c1cccc2ccccc12	409145140	MVMIDDMZBAHBPW-ASSGYOTOSA-N	509.587	3.854	30	40	KHEB	
O=C1Nc2ccc(Br)cc2C1=NNc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1	409223286	GTOKBNXFSRGXDM-UHFFFAOYSA-N	501.348	3.733	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	2806172	SNQPUVQCUCCBCB-XDCJIHQESA-N	503.617	3.613	30	40	KHEB	
CCOc1ccc([C@@H]2/C(=C(\O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCCN2CCOCC2)cc1	9043520	MDWCNPDMQAMNAL-UUALVTFQSA-N	530.625	3.723	30	40	KHEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(c2nc(CN3CCCCC3)nc3sc4c(c23)CCC4)CC1	13138173	GLSJWJNJNGPAOL-UHFFFAOYSA-N	522.700	3.548	30	40	KHEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	102983377	FAHKDKJUPBSVDB-ZVHZXABRSA-N	531.576	3.921	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1\sc2n(c1=O)[C@@H](c1ccc(OCC)cc1)C(C(=O)OCC)=C(C)N=2	408826810	LJRPLPLKBUTEJZ-ZDQFFALBSA-N	581.488	3.972	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2)cc1	408947380	JCDNCYBPGHGVKF-XWJYHFIESA-N	646.697	3.963	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccc(C)cc2)c1C	408958088	VBIYEBASSQUKIG-DKDPXWANSA-N	575.666	3.923	30	40	KHEB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCC#N)c(I)c3)C2=O)cc1Cl	408985681	XOOKXEREPXDMQW-ZSOIEALJSA-N	521.698	3.822	30	40	KHEB	
CCN1C(=O)/C(=C/c2cc(I)c(OCc3ccccc3C#N)c(OC)c2)NC1=S	409007956	SVZJPMCLONJOOI-MFOYZWKCSA-N	519.364	3.828	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@H]1c1ccc(Br)cc1	20219327	BENZDDKDWPFMDY-OAQYLSRUSA-N	501.377	3.750	30	40	KHEB	
Cc1cccc(COc2ccc(C(=O)C3=C(O)C(=O)N(CCN4CCOCC4)[C@@H]3c3cccnc3)cc2)c1	20229784	JRUOPLJVFVIKMX-HHHXNRCGSA-N	513.594	3.880	30	40	KHEB	
Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(O)cc2)ccc1OCC(C)C	102175383	MSIMADLPHPERMN-CZNAVJSXSA-N	508.615	3.879	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN2CCOCC2)c1OC	102518874	PJIPESFBOOQING-NXLSWJSLSA-N	506.555	3.594	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2	102983717	WGQBAEAMOGFZIB-RDRPBHBLSA-N	590.618	3.686	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc4c(c2)OCO4)C(C(=O)OCC)=C(CCC)N=3)cc1OC	408925730	SNHPJINXCYYSBU-QARYAGPDSA-N	595.073	3.981	30	40	KHEB	
C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)O)c(I)c2)C1=O	409093715	BGPVFNYZUMKWKJ-IZZDOVSWSA-N	571.130	3.582	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC)c([N+](=O)[O-])c1	409311343	ZJCAHADWVQJVBB-UHFFFAOYSA-N	517.336	3.844	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(C)cc3)cc(-c3ccccc3)c(C#N)c2=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5808664	JIHQBLLUOYESQC-ZSUPCDGDSA-N	616.623	3.618	30	40	KHEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCn2ccnc2)cc1	15934682	KIRCESJJXSXZFT-BXKMTCNYSA-N	501.539	3.662	30	40	KHEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccc(Cl)cc1	408724519	LJRSJBLWVZJTSF-RDRPBHBLSA-N	554.051	3.622	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2F)c(OC)c1	408949100	LKNUYAWLZDRVDQ-CBXWFWILSA-N	622.650	3.934	30	40	KHEB	
CCOC(=O)c1ccc(-c2ccc(/C=N/N[C@H](O)COc3ccc([C@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)o2)cc1	408955312	QIFASMHQKNMWKN-WVDLDQKOSA-N	606.632	3.644	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)cc1	409277513	ARMQBDUOCYIXIY-UHFFFAOYSA-N	527.419	3.576	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c(OC)c1	409293433	YKBNZCUFTNYBPG-UHFFFAOYSA-N	502.365	3.943	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409388516	MBYCPSKKWTYQOY-JYRLHFSUSA-N	607.688	3.856	30	40	KHEB	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccc(Br)c2)/C1=C(\O)c1ccc(F)cc1	9067985	XSJRPIYKZRJQBC-JBCNATCCSA-N	503.368	3.732	30	40	KHEB	
COc1cc(C(=O)N/C(=N/c2nc(C)cc(C)n2)NCCc2c[nH]c3ccccc23)cc(OC)c1OC	12407257	ZSIRMWIMSLKOPD-UHFFFAOYSA-N	502.575	3.850	30	40	KHEB	biogenic
COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCCN4CCOCC4)[C@H]3c3cccc([N+](=O)[O-])c3)oc12	26842485	DIQJFUJVEWBPTK-QHCPKHFHSA-N	521.526	3.650	30	40	KHEB	
CC(C)CC(=O)O[C@@H]1[C@H](O)[C@]23C(=O)C=C[C@]2(COC3(C)C)[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]12C	72320045	UXWZSYLQGDNSBZ-VXGOBVJPSA-N	554.636	3.691	30	40	KHEB	biogenic,in-vitro
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(OC)c1	408958864	XDNPDWQEQYIUTK-PWJLHDLSSA-N	680.627	3.824	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409070536	BZTVSXCURJLEPM-HYARGMPZSA-N	563.544	3.766	30	40	KHEB	
O=S(=O)(Nc1ccccc1/N=C(\O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1	6147125	HRAAPMZFJZLOGE-UHFFFAOYSA-N	542.060	3.860	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccccc3OCC#N)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1	59677997	HBFNHSHNBRWOPC-QKSFETHESA-N	501.608	3.824	30	40	KHEB	
Cc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	101314843	ARNZWYMUBUDRSP-QSFANIELSA-N	547.674	3.872	30	40	KHEB	
CC(C)CCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)c1	102076867	PARMEYZBCNTYCG-UUALVTFQSA-N	536.625	3.637	30	40	KHEB	
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1c(C)nn(Cc2ccc(F)cc2)c1Cl	102959806	SYLQEBXCTCZZBX-ROPJYYIKSA-N	543.024	3.796	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)N[C@@H](C(=O)O)[C@H](O)c5cccc([N+](=O)[O-])c5)CC[C@@]43C)[C@@H]1CC[C@@H]2O	217337479	VYRFMNAIRGMYOQ-DWVHDIHQSA-N	569.655	3.894	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1	409171077	YQOPDWFTQDSXAU-HIFZICOWSA-N	523.611	3.723	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OCC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531244936	COHZNSCHRXRUQX-RWPZCVJISA-N	602.442	3.538	30	40	KHEB	
CSCC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)OCc1nc2ccccc2c(=O)n1CC#N	3431315	QEBSAQXTZVVGJF-JOCHJYFZSA-N	506.628	3.812	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	6023659	CNQXZGGLHRZMEC-QFIPXVFZSA-N	528.970	3.788	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140342	JODKTVVABYJRKC-PIIWDFAUSA-N	548.636	3.884	30	40	KHEB	
CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1	97967262	GGMKKHMIDDPAMA-HSZRJFAPSA-N	582.506	3.544	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)c(OC)c2c1OCO2	100255752	PTUCLTVMMZLCDE-DEOSSOPVSA-N	575.526	3.711	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1OC	102507313	DZFGETYPJFZCPK-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
CCn1cc(C(=O)OCC(=O)N(CCC#N)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C(C)=O)CC3)cc21	103071459	FTKSGIUHPRTOJJ-UHFFFAOYSA-N	582.032	3.586	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2	409039679	XEFBTNCUBFCPDL-QFVBLGFASA-N	537.435	3.573	30	40	KHEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409291238	XAIOEEPPPVBRMR-UHFFFAOYSA-N	569.456	3.578	30	40	KHEB	
CCOC(=O)COc1c(Br)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409304189	JGOMLEJUADKIJJ-UHFFFAOYSA-N	568.178	3.962	30	40	KHEB	
CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c([N+](=O)[O-])c1	1531259046	SSHFVTUITLBRTC-RPCHLKFKSA-N	503.309	3.926	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2c(N3CCN(c4ccccc4F)CC3)nc3ccc(C)cn3c2=O)SC1=S	1451399	OZDSNNMXAXPVBH-QNGOZBTKSA-N	521.643	3.856	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1	8399711	AWLZFTZJEXACDA-CRCYZHLCSA-N	555.612	3.947	30	40	KHEB	
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20131341	DJKHOMSLDMODAE-HSZRJFAPSA-N	500.979	3.658	30	40	KHEB	
CNC(=O)c1cc(NC(=O)N(CCC#N)CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)NC)c2ccccc2)ccc1OC	59365323	OQUMRBRDOVMCKD-ACHIHNKUSA-N	712.852	3.907	30	40	KHEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccccc4)C(=O)O)ccc3C2=O)c(OC)c1OC	70705836	VDYGEGBGFPDGRM-ZJVWCJDDSA-N	533.533	3.520	30	40	KHEB	biogenic
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(OCCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)c1	100459891	DDQCNPHPGATOEF-RWPZCVJISA-N	546.510	3.585	30	40	KHEB	
O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1	408586978	DIJGKMACQKDAGR-DVKISJPDSA-N	508.534	3.658	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836066	YSGDVSBMGTYKMY-YJADQXIJSA-N	538.025	3.671	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409047345	UBRXFGMNIDDVJJ-CWJUKMOQSA-N	669.152	3.813	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(I)c(OCC(=O)O)c(OC)c1	409294594	MTFRZPBMPAYPFZ-UHFFFAOYSA-N	586.180	3.680	30	40	KHEB	
COc1cccc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3C)c2=O)c1OC	9424286	XAPZWYZXPXCVAA-VSSWJOQFSA-N	511.603	3.675	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2	100618804	XTHLMOLMRAVZDO-ONOZBBEISA-N	609.660	3.986	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccccc2C#N)cc1	408951274	MYSZHONYXJLFFK-OBBYMFOESA-N	599.644	3.658	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC	409035935	USENJTRIFZCKKE-FOOJEKODSA-N	537.037	3.862	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(Cc3ccc(OCCC)c(OC)c3)C2=O)cc1OC	409144758	GLEZIYBGKWMTHP-WOJGMQOQSA-N	557.397	3.929	30	40	KHEB	
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)c(OCC(N)=O)c([N+](=O)[O-])c1	409294156	LLFWWLRUSVSAFJ-UHFFFAOYSA-N	567.194	3.699	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@@H](C)C(=O)OC)c([N+](=O)[O-])c1	1531277881	ABKHHYBRFCTNLK-XIXVAHAYSA-N	547.362	3.851	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OCC)cc2)C(C(=O)OCC)=C(C)N=3)c1	2120478	JMEUVOSEDKKFKU-IVNHJSRESA-N	504.608	3.762	30	40	KHEB	
CC[C@H](C)n1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1cccc(S(=O)(=O)N2CCOCC2)c1	3288235	NCVFFHDPSNSSRR-SFHVURJKSA-N	540.671	3.539	30	40	KHEB	
CC(=C1C(=O)c2ccccc2C1=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1	3771168	KFMKUIYLQRVAEZ-UHFFFAOYSA-N	532.040	3.800	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	70697769	STOWYJGBGWNMTK-CJKCUMSHSA-N	500.588	3.516	30	40	KHEB	biogenic
COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CS)C(=O)O)C(=O)N32)cc1	70706410	WROIYSXCBAJVDZ-LLZJGCNPSA-N	570.627	3.772	30	40	KHEB	biogenic
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1c1ccccc1	100500528	XGBWBPYGBNXFHA-ORFRIDJFSA-N	550.731	3.564	30	40	KHEB	
C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)sc2cccc(OCC)c21	100909703	ZKBMXJNLYICXJG-SDORMZKBSA-N	515.657	3.827	30	40	KHEB	
O=C(O)c1cccc(-c2ccc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(Br)cc3)o2)c1	408721047	JAGWXBJNSLIGQW-MYKKPKGFSA-N	520.303	3.767	30	40	KHEB	
C#CCOc1ccccc1/C=c1\sc2n(c1=O)[C@@H](c1cc(Br)ccc1OC)C(C(=O)OC(C)C)=C(C)N=2	408947626	JKALLSIRHVWXFK-PNZYDNNZSA-N	581.488	3.970	30	40	KHEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCC	408948558	KRDWGXQNHJKUCP-WVKCNKFDSA-N	596.681	3.733	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2cccc([N+](=O)[O-])c2)c1C	408957634	UBCCZLCADJPNGT-AJIPUMCYSA-N	606.636	3.523	30	40	KHEB	
CCOC(=O)[C@@H](C)Oc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1Br	409347933	PCFLHHDZNVBJGF-LLVKDONJSA-N	539.180	3.840	30	40	KHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)O[C@H](C)C2)c1	15911335	JVPZAHUFABPZLJ-HDICACEKSA-N	507.008	3.514	30	40	KHEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@@H]1C	95614952	KUJZTIJOBQNKDR-OACVHIRKSA-N	780.916	3.765	30	40	KHEB	
Ic1ccc(-c2ccc(/C=N/Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)o2)cc1	104813008	MNTBNRZIFXMMFT-BUVRLJJBSA-N	545.385	3.619	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(/C)C2	306122900	ANZJBCHSOXCCRQ-BOGCAPLJSA-N	738.300	3.834	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)cc1OC	408818598	XLICHHXGIDPIOF-MHWRWJLKSA-N	530.318	3.595	30	40	KHEB	
O=C(O)CN1C2=C(C(=O)CCC2)C(c2ccccc2OS(=O)(=O)c2ccccc2)C2=C1CCCC2=O	409071531	GVHFIBGNUHRBEQ-UHFFFAOYSA-N	507.564	3.952	30	40	KHEB	
C#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(Cc2ccc(OCCC)c(OC)c2)C1=O	409135279	UDYXQGQVZKVHLU-XMHGGMMESA-N	527.371	3.921	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OC(C)C)=C(C)N=3)c2ccccc21	2680610	SOFJGPZBTYILDF-MYXKAAJQSA-N	545.686	3.812	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c(OC)c1	9236526	RZFZWDGTOUXDAF-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
O=C(O)CCCCCNC(=O)C[C@@H]1S/C(=N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O	16739611	VUVFXTOOPRZPMW-KQBIVOJMSA-N	505.600	3.908	30	40	KHEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Br)c2)s1	101101145	OFTPLZQFMNRZCT-WOOAAIBNSA-N	520.449	3.666	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2c(C)cc(Br)cc2C)cc1OC	101313271	DIIZREWDGNRBOY-WLRXKSARSA-N	553.500	3.927	30	40	KHEB	
COc1ccc(/C=N/n2c(-c3ccc(OC)cc3)cc3c(C#N)c(=O)n(-c4ccc([N+](=O)[O-])cc4)nc3c2=O)cc1	101461317	JIPFGDXSLAJMHW-KBVAKVRCSA-N	548.515	3.894	30	40	KHEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1	103080072	ZLMWGQJYYOLELS-UHFFFAOYSA-N	557.003	3.657	30	40	KHEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])c2)C[C@H](C)O1	163527659	RMOVSLQAVOPMKG-XRFWZCAESA-N	681.728	3.798	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(F)cc1	408810727	PYMDGKNIQKROLH-HCWVEKLQSA-N	539.588	3.977	30	40	KHEB	
CSc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C\c4ccccc4OCC#N)c(=O)n32)cc1	408920953	MCENWXQUIQCSKZ-FCKOQQNDSA-N	519.648	3.811	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(I)c(OC(C)C)c(OC)c1	408938486	ANNMGJDNGTWLJV-FQTPHSNDSA-N	682.512	3.608	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1OCC(=O)N1CCOCC1	409335558	OYQBFZSVEKUDTK-UHFFFAOYSA-N	570.488	3.687	30	40	KHEB	
Cc1ccc2nc(-c3ccc(N4/C(=N/C(=O)CCC(=O)O)S[C@H]5CS(=O)(=O)C[C@@H]54)cc3)sc2c1	13142112	VJSXQLSQRFNGLH-SXIALVLCSA-N	515.638	3.738	30	40	KHEB	
CCCOc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)c1	15837179	AWGIJEALOLZRMZ-AFMDSPMNSA-N	506.599	3.709	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC)C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	70692039	KGVHXRBFRXAPHI-UFYFOPQESA-N	555.716	3.560	30	40	KHEB	biogenic
Cc1ccc(S(=O)(=O)N/N=C2\C[C@@](C)(O)[C@H](C(=O)OC(C)C)[C@H](c3ccccc3)[C@@H]2C(=O)OC(C)C)cc1	100236669	XCZXVTOPRQWHIW-JOEHSBDDSA-N	544.670	3.703	30	40	KHEB	
CCOC(=O)[C@@H]1/C(=N/NS(=O)(=O)c2ccc(C)cc2)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Cl)cc1	100239219	MIHCMAMFVWXUQI-IYJAXOPISA-N	551.061	3.580	30	40	KHEB	
N#Cc1c(N2C(=O)[C@@H]3[C@@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2	101282046	ODUJPUUVMPRVDH-IWHWMRIYSA-N	542.592	3.511	30	40	KHEB	
C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(=O)COc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1	222864311	CLBUPIVSYQYLLB-IBGZPJMESA-N	543.592	3.864	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(OCC(=O)OCC)c(OCC)c4)c(=O)n32)cc1	408858818	SWZZUFZDAHYGBU-JQTKYWOZSA-N	606.697	3.704	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2c(OC)ccc4ccccc24)C(C(=O)OCC)=C(C)N=3)cc1OC	408926320	MMWHADMEBADVBW-JQTKYWOZSA-N	568.651	3.981	30	40	KHEB	
CC/N=C1/S/C(=C/c2cc(I)c(O)c(I)c2)C(=O)N1CC	408929790	OEKLTTWQPKDNIZ-SQNOIRBYSA-N	528.153	3.914	30	40	KHEB	
CO[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4804816	UNHIDRJHHMAHHX-LUFNOOMBSA-N	526.563	3.523	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(C)(C)C)cc2)c(O)c1	20309416	NWJWHNYJWRIWGI-VWLOTQADSA-N	508.615	3.999	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4ccncc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O	70708201	FPRYINMZQWLSPW-DBQFIXCCSA-N	638.802	3.900	30	40	KHEB	biogenic
CC(C)(C)C(=O)/C(C#N)=c1/s/c(=C/c2ccc(Sc3ncccn3)c([N+](=O)[O-])c2)c(=O)n1Cc1ccco1	97981804	OPBVLPCLOLEGGA-SLBLLINDSA-N	547.618	3.519	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)c5ccccc5)CC[C@@]43C)[C@@H]1CC[C@H]2O	118918902	CHCPHKIHFYDASB-FOQKFSSXSA-N	524.658	3.986	30	40	KHEB	
Cc1cc(Br)c(N=c2nc(N/N=C\c3ccc4c(c3)OCO4)[nH]c(N3CCOCC3)n2)cc1Cl	408718998	DUMIZNLNSQQEDM-GATIEOLUSA-N	546.813	3.773	30	40	KHEB	
O=[N+]([O-])c1ccccc1-c1ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(Br)cc2)o1	408720782	DCDARKWZLFVEMV-KSEXSDGBSA-N	521.291	3.977	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC	408804113	VYESTOMDDKOKEN-LDADJPATSA-N	513.344	3.925	30	40	KHEB	
CCOc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)ccc1OCc1ccc2c(c1)OCO2	408956577	RMYSYIBUJLEBCV-IFYOQBCQSA-N	662.696	3.914	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	2175852	JISSXJZSOHZXIV-GVMLUORFSA-N	597.089	3.880	30	40	KHEB	
CO[C@H]1OC[C@@H](OC(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OC(=O)c1ccccc1	4804814	UNHIDRJHHMAHHX-MZLPPYGWSA-N	526.563	3.523	30	40	KHEB	
CC/N=C1\S[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C(\C)c1cccc([N+](=O)[O-])c1	15979141	YWMXVNMRFXELCO-ROXFYOAYSA-N	514.520	3.584	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Br)cc2)c1C	102929567	JLWWOKAQUDOWBU-PGVNHDJNSA-N	541.402	3.889	30	40	KHEB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@H](C)C[C@@H]1O	253388383	QTAIHYVDCKOYHV-WFILHANLSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OC(C)C)c([N+](=O)[O-])c1	409277982	CJDJNSOAMFEFKJ-UHFFFAOYSA-N	517.336	3.842	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OC)c1	409327193	RCBGVGTWZWPKNX-UHFFFAOYSA-N	521.799	3.910	30	40	KHEB	
COc1cccc(NC(=O)COC(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)c1	3266640	FJFLSLLEVGWMBE-UHFFFAOYSA-N	514.563	3.817	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1	109391472	VUUWFBPQZXUKTG-BIWBSIMWSA-N	546.645	3.606	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)ccc1OCC	408952773	VUBWZHZBAKTSSU-NIXSXDNJSA-N	548.661	3.943	30	40	KHEB	
COC(=O)COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]	409283988	RUVAGPDTHTYBEL-UHFFFAOYSA-N	503.309	3.625	30	40	KHEB	
C=CCN1C(=O)/C(=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	409389617	QRUHZUKEKQWUMF-LQZWJFLISA-N	547.636	3.838	30	40	KHEB	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CO	1570003504	YPMHCASPTUZHRG-BZZCJJKOSA-N	502.991	3.623	30	40	KHEB	
COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1OC	12349522	SWHRIKIQGCKPFN-YUNKPMOVSA-N	508.487	3.713	30	40	KHEB	
COc1ccc(Nc2nc(NCc3ccoc3)nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)n2)cc1	15162339	FCAQYGUKBNQOGV-OPEKNORGSA-N	504.463	3.912	30	40	KHEB	
N#C/C(C(=O)NCCc1ccccc1)=c1/s/c(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)c(=O)n1-c1ccccc1	100989174	XLHPHNJSDVBKPQ-DDEWRVAOSA-N	562.607	3.929	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	408939612	BLCKOTNWMSUOQJ-BAUNEYNOSA-N	620.663	3.831	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1ccc(O)c(OC)c1	2074465	CBCLOILLMFKUDL-PPHZAIPVSA-N	523.582	3.969	30	40	KHEB	
O=C1NC(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@H]1/C=N/OCc1c(F)cccc1Cl	8773015	GPGVQOLLRJUXIH-NULSYMGJSA-N	536.269	3.855	30	40	KHEB	
CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2sc(C)nc2C)[C@H]1c1cc(OC)c(OC)c(OC)c1	9274409	PLUGGPQQWXLMLX-YDJIHCHBSA-N	503.621	3.549	30	40	KHEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)ccc1Br	16428719	JSDBQVYWEKUDIH-FSJBWODESA-N	517.319	3.708	30	40	KHEB	
CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(/C(O)=N/S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O	29058869	ZVTDLPBHTSMEJZ-JSZLBQEHSA-N	731.844	3.985	30	40	KHEB	investigational
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Oc2ccccc2)cc1	32634404	HLHAJRSFFPMSQC-ZLDSNXLKSA-N	517.629	3.605	30	40	KHEB	
C/C1=C\[C@@H](C)C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)/C=C/C(=O)[C@@H]1O	100064774	OUMWCYMRLMEZJH-VOXRAUTJSA-N	528.649	3.832	30	40	KHEB	biogenic,in-vitro
Cc1cccc(COc2ccc(/C(O)=C3\C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccncc3)cc2)c1	102695079	XMSDENNNMRAGPD-UUALVTFQSA-N	513.594	3.723	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OC	409041325	UYZGORKTQIVLDS-FVIVVMBBSA-N	504.608	3.544	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(OCC(N)=O)c(OCC)c1	409304482	RMWRFLDXFYEKQU-UHFFFAOYSA-N	521.799	3.910	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)c(OCC(N)=O)c(OC)c1	1531192231	OHUVDNIJRFNOCS-KIBLKLHPSA-N	552.223	3.629	30	40	KHEB	
CCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9557554	UFWOLUGMQPOSNH-QXEZREHESA-N	502.567	3.678	30	40	KHEB	
COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(CCN(C)C)S(=O)(=O)c3ccccc32)cc1	36612655	TWXYIHJDLNJJKO-UHFFFAOYSA-N	506.580	3.670	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	101072376	QDFFDZQDAVNJQG-NXLSWJSLSA-N	551.441	3.697	30	40	KHEB	
COc1ccc(/C=N/n2c(-c3ccc(OC)cc3)cc3c(C#N)c(=O)n(-c4ccc(OC)cc4)nc3c2=O)cc1	101461321	QZCDYODCYIIJKU-KCSSXMTESA-N	533.544	3.994	30	40	KHEB	
CC/N=C1\S[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2OC)C(=O)N1/N=C(\C)c1cccc([N+](=O)[O-])c1	102925610	YWMXVNMRFXELCO-KLYBPUJYSA-N	514.520	3.584	30	40	KHEB	
C/N=c1/scc(-c2ccc(Br)s2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	102960356	AFDBFDPYYOCTMZ-NZSCJIQFSA-N	551.488	3.700	30	40	KHEB	
COc1cccc(C/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)c1OC	118920372	CXVOPJQBVVUOTC-JFOPJNCISA-N	553.696	3.988	30	40	KHEB	
CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	254706979	JCBLMOFMLCIDKU-JQPCLLNOSA-N	737.799	3.850	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	408939616	BLCKOTNWMSUOQJ-BMYPTQDRSA-N	620.663	3.831	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OCC(=O)OCC	409333952	KNMHJLKQQGEQTF-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
N#Cc1cccc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@H]2N(Cc2ccccc2)S(=O)(=O)c2cccc(C#N)c2)c1	575420981	GAOCDHGWUKSANB-ROJLCIKYSA-N	660.799	3.678	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccc(OC)c(OCC)c1)C(C(=O)OCC)=C(C)N=2	8438647	AODLDDLKZSWKFC-ASSGYOTOSA-N	534.634	3.770	30	40	KHEB	
CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1	33834434	PVEXLLVMEXDXRJ-VQUVXCFPSA-N	533.643	3.622	30	40	KHEB	
C=CCN1C(=O)/C(=c2\sc3n(c2=O)[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)OCC)=C(c2ccccc2)N=3)c2ccccc21	97946835	CNZHCQYVEDAIQK-YRIXTDLASA-N	605.672	3.625	30	40	KHEB	
CCOC(=O)c1ccc(/N=C(O)/C(C#N)=c2/s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2-c2ccccc2)cc1	97966713	OHZNICKGKSRESB-MNQBXWCXSA-N	585.638	3.893	30	40	KHEB	
C#CCOc1ccc(OC)cc1/C=c1\sc2n(c1=O)[C@H](c1cccc3ccccc13)C(C(=O)OCC)=C(C)N=2	102413284	ABTOYFPBSWHVMV-FHMSYZJOSA-N	538.625	3.972	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)nnc1-c1ccccc1	103134538	PIVPQEFULHIMBT-UHFFFAOYSA-N	534.063	3.536	30	40	KHEB	
C=CCOc1c(I)cc(/C=c2/sc3n(c2=O)[C@H](c2ccccc2OC)C(C(=O)OCC)=C(C)N=3)cc1OC	163983079	MFODWPDTDWYWSD-WLGHQHAYSA-N	646.503	3.985	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3ccc(I)cc3)NC2=O)ccc1OCC(=O)O	408749728	SMIXLKAZJFFBEX-CXUHLZMHSA-N	510.309	3.655	30	40	KHEB	
C=CCOc1c(Br)cc(/C=N\N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1OCC	408939604	BKZQATSAQUSNHD-DNZCQGRGSA-N	647.523	3.933	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Cl	408949083	LITSBWPCBUHFCH-IFFKDRNLSA-N	591.448	3.526	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)OCC)c(OC)c1	409280213	JQNZXXIWCIMPOM-UHFFFAOYSA-N	502.365	3.944	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1F	409407622	UYCODTIPXXHWQK-YKTUVVHCSA-N	542.361	3.755	30	40	KHEB	
N#C/C(C(=O)NCc1ccccc1)=c1\s/c(=C/c2ccc(-c3ccccc3)o2)c(=O)n1-c1ccccc1	9281576	NQXQJMHMTFHXSK-QFFZIDTCSA-N	503.583	3.978	30	40	KHEB	
COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	14359179	XSAFGGIPCXNUIV-MPRGTOFASA-N	516.023	3.793	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1	97966412	LGFPXVAKICFLTQ-PNZYDNNZSA-N	613.486	3.669	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C	97966974	PGUCLTISQOLRAQ-DEOSSOPVSA-N	566.611	3.699	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Br)cc2Cl)cc1OC	101316171	FQMYCGLDDSLEAU-WGICHRRSSA-N	559.891	3.964	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3)C2=O)cc1OC	214484548	GLPFGSNRGHMBNS-LDADJPATSA-N	548.358	3.987	30	40	KHEB	
COC(=O)[C@H]1[C@@H](O)[C@H](C)[C@@H](O)[C@@](C)(O)C=C(C)C2=C3C(=C(C)C(=O)c4c(O)c(c(C)c(OC(C)=O)c43)NC(=O)C(C)=CC=C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@H]1O)OCO2	263598482	HWZKXYATXCLZAG-LZYGTESLSA-N	811.878	3.675	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc1OCC	409091717	RPMKENKKQSRYFM-KMBIYUNPSA-N	611.514	3.980	30	40	KHEB	
CCCCCCCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	584578400	PIEYYMFAQMSYFF-LROMGURASA-N	515.644	3.580	30	40	KHEB	
CCOc1ccc(N(C)S(=O)(=O)c2ccc(C)c(C(=O)OCC(=O)Nc3sccc3C#N)c2)cc1	2630226	KBIAXHPTAZQGNU-UHFFFAOYSA-N	513.597	3.948	30	40	KHEB	
COc1cc(S(=O)(=O)N2CCOCC2)ccc1N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1	6131707	BOZMOMJRWURHJK-UHFFFAOYSA-N	550.058	3.617	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)cc1	8858432	IAICYINSRJNLOR-SANMLTNESA-N	524.614	3.793	30	40	KHEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(C(C)(C)C)cc1	9007810	BZSBPZPSWIHHPU-RUZDIDTESA-N	502.615	3.851	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1	9233531	KEYXNZLXDWUUTJ-HSZRJFAPSA-N	507.543	3.586	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N\C[C@@H]1CCCO1	12542060	UTVBXKBTGYVPTE-KUWKIQAFSA-N	511.600	3.976	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2c(C)nc3ccccn23)[C@H]1c1ccc(C(=O)OC)cc1	20219780	TZFOKYVVGLANSD-XMMPIXPASA-N	504.587	3.740	30	40	KHEB	
COc1cc(OC)c(N2/C(=N\C(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310157	NHXLFOCDTDQYOH-XIRWQIPHSA-N	515.440	3.855	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC	102493227	KPAWOVILLGHXGN-NPJIAGGLSA-N	508.615	3.755	30	40	KHEB	
COc1ccc([C@H]2/C(=C(\O)c3cc4cccc(OC)c4o3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	102510570	UAJKCPPWZGAEPN-IUKMQXEJSA-N	536.581	3.603	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc1OCC	408809258	KWHROUZKWNDSNE-GZTJUZNOSA-N	544.345	3.985	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc(F)cc2)c(OC)c1	408955911	QZHFQYHBOBWYNZ-MCOUPYJHSA-N	622.650	3.934	30	40	KHEB	
CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1	409094356	DQJZFRMWOQLGTC-ZMIGGIFCSA-N	551.068	3.668	30	40	KHEB	
Cc1ccc(S(=O)(=O)OCCOc2ccc(C=O)cc2OCCOS(=O)(=O)c2ccc(C)cc2)cc1	584906244	QIUKSGMNDYVDRQ-UHFFFAOYSA-N	534.608	3.685	30	40	KHEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4cccc(CN5CCOCC5)c4)cs3)n2)C1	585294286	PFRMKOQJKYCJRY-QHCPKHFHSA-N	531.686	3.747	30	40	KHEB	
COc1ccc(/C=C2\Oc3c(ccc(O)c3[C@@H](CC(=O)O)c3ccc4c(c3)n(C)c(=O)n4C)C2=O)c(OC)c1	604404045	ADEDLQMAAZNEPD-BTMMFNIDSA-N	530.533	3.823	30	40	KHEB	biogenic
COc1cc([C@H](CC(=O)NCC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C2=C(O)[C@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@@H](C)CC2=O)ccc1O	1547203751	VKHBNENNTADGEG-ZEABUCQISA-N	762.212	3.904	30	40	KHEB	biogenic
CC(=O)O[C@@H](C[C@H](C)[C@@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)CC[C@@]45C[C@]35CC[C@]12C)[C@H]1OC1(C)C	2060990612	IHEJMZHKJYHVFF-ZWBCLOEHSA-N	662.861	3.535	30	40	KHEB	
C=CCOc1ccccc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1OCC)C(C(=O)OCC)=C(C)N=2	8400351	MTUAJYDAXNGNOW-QXHVWWCLSA-N	504.608	3.762	30	40	KHEB	
C=CCN1C(=O)[C@@]2(SC1=S)[C@@H](c1cc(OC)c(OC)c(OC)c1)CN(C)[C@]21C(=O)N(C)c2ccc(OCC)cc21	100230771	LBCRDIKURWARII-FXAGJUNHSA-N	583.732	3.797	30	40	KHEB	
CCN(CC)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101301303	HDNXNDJWCHVIRE-ZILRHYJXSA-N	508.065	3.867	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)c(OC)c1	408958944	XNCSJNPXBCLNPS-CBXWFWILSA-N	622.650	3.934	30	40	KHEB	
COC(=O)COc1cc(Br)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC	409293978	KLHOUGVSUMODGV-UHFFFAOYSA-N	539.180	3.673	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c(OC)c1	409316266	LWPPXYBLJGMZJI-UHFFFAOYSA-N	587.471	3.639	30	40	KHEB	
C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(I)cc1	997944	UHNJOEHRJYMNAR-UHFFFAOYSA-N	531.383	3.593	30	40	KHEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1	2255813	IZCVBECNBCCXBH-WCMJOSRZSA-N	508.538	3.774	30	40	KHEB	
COC(=O)[C@@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@H]3[C@@H]4CC[C@](O)(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	12296291	HNVKQHIRCIHFPJ-UENAGTMDSA-N	514.663	3.806	30	40	KHEB	
CCCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN(C)C)cc1OCC	20548142	LFUSKEUUNNHGBV-RUZDIDTESA-N	510.587	3.785	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nnc1[C@@H](CO)NC(=O)c1ccc(OC)cc1	33731262	UGGORSABBXKSLP-OAQYLSRUSA-N	509.632	3.592	30	40	KHEB	
CCOc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C23CC3)cc(I)c1OCC	408728670	RCQHTGOEQWSJBU-FPVVLDJISA-N	506.340	3.620	30	40	KHEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(/C=N/Nc2cc(N3CCCC3)nc(N3CCCC3)n2)cc1	408963506	FGKUQOBABMVMTE-NLRVBDNBSA-N	537.602	3.799	30	40	KHEB	
C#CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)cc1OCC	409103699	FCJYVMMAJYNRHO-QWYUUOJISA-N	559.688	3.523	30	40	KHEB	
Ic1ccc(Nc2nc3nonc3nc2N/N=C/c2ccc(N3CCOCC3)cc2)cc1	826933	DKCPVEYVTNDALU-YDZHTSKRSA-N	542.341	3.644	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@@H](c2cc(Cl)c(O)c(OC)c2)C(C(=O)OCC)=C(C)N=3)cc1OC	8397859	QLENNVHHEPIIOB-IZBTWGKQSA-N	647.931	3.949	30	40	KHEB	
CCOC(=O)c1cc(C(=O)OCC)c(=O)[nH]c1NN=C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1	12860295	FZCOSFAHLDSKAE-UHFFFAOYSA-N	529.903	3.864	30	40	KHEB	
CCOC(=O)c1c(C)n(NC(=O)OC(C)(C)C)c2nc(N)c3c(N)nc(N4CCCCC4)c(C#N)c3c12	14082944	HHEUPGFJLLHRAS-UHFFFAOYSA-N	508.583	3.575	30	40	KHEB	
C[C@H]1C[C@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	61868510	IWXPROKHEBARAN-GJZGRUSLSA-N	503.418	3.996	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cc(Br)c(O)c(OC)c2)cc1F	98046423	UBJCMBMPAZZOIK-FQEVSTJZSA-N	537.382	3.841	30	40	KHEB	
C=CCOc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC(=O)OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)cc1I	409029576	BPNZNXALVQVNGS-FSFYKJEYSA-N	718.566	3.918	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC#N)c(I)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409029991	BHHCPZGCMUHHLW-XQAWFANUSA-N	843.434	3.860	30	40	KHEB	
COC(=O)[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Br)cc1[N+](=O)[O-]	409297117	JZOBONTVZLSKTD-JTQLQIEISA-N	568.178	3.961	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2cccc(OC)c2OCC)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O	8452203	LZVDKQFKHRWIAU-OWXSRONMSA-N	564.660	3.648	30	40	KHEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2C[C@H](C)O[C@@H](C)C2)n(C)c(=O)c1C#N	9460921	PENSHCSGJVNHFA-VBAZMHJVSA-N	512.632	3.720	30	40	KHEB	
C[C@H]1C[C@@H](C)CN(C2=C(NS(=O)(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)C1	13810449	IWXPROKHEBARAN-GASCZTMLSA-N	503.418	3.996	30	40	KHEB	
COc1cc(/C=c2/s/c(=C(/C#N)C(=O)Nc3cccc(C)c3)n(-c3ccccc3C)c2=O)cc(OC)c1OC	101071744	KVICRHVQVUSMSD-JMFVDUIRSA-N	541.629	3.683	30	40	KHEB	
O=C1NC(=O)N(c2ccc(I)cc2)C(=O)[C@H]1C=Nc1ccccc1Br	408530959	GBHCHGPMVLPFSI-LBPRGKRZSA-N	512.101	3.655	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1	408947720	JNYGPVIVYHJYCJ-QGQAUETRSA-N	613.023	3.819	30	40	KHEB	
C#CCOc1cc(Br)c(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OC	409040793	IHNGGXNLCRSIMS-IGSWSUAKSA-N	567.461	3.581	30	40	KHEB	
CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(OCC(=O)OC)c(OC)c2)C1=O	409051010	GSBYFTOTZWTGEA-UNOMPAQXSA-N	531.970	3.762	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(=O)N1CCOCC1	409280620	BUTFSPOAVTVCIE-UHFFFAOYSA-N	557.445	3.801	30	40	KHEB	
N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1	13098402	BSJNOFFRADSTTK-UHFFFAOYSA-N	523.533	3.596	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@]23C(=O)N(CCC)c2ccccc23)cc1	20358013	HLDGJBLKYFGTFH-GDLZYMKVSA-N	505.615	3.916	30	40	KHEB	
C#CCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OCC	32099970	AVFCGCDPCCLPDL-MSXFZWOLSA-N	504.328	3.869	30	40	KHEB	
COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3F)C(=O)N2CCCN2CCOCC2)cc1	96400515	UVXVIKFQOCPRHN-FPCFPJRVSA-N	518.586	3.656	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3cnn(-c4ccccc4)c3C)=C(O)C(=O)N2CCCN(C)C)cc(OC)c1OC	97951847	DTZCKKREFUMFSE-VWLOTQADSA-N	534.613	3.737	30	40	KHEB	
C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C/c4ccc(OC)c(OC)c4)c(=O)n32)cc1OCC	100669527	QOBYGTAFKIFXMB-QPJBPQEWSA-N	564.660	3.779	30	40	KHEB	
Cc1cccc(Oc2ccc(Cl)cc2N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	100936811	KYLICSSPSNZDMG-QVTOUVPASA-N	509.005	3.907	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2OCO[C@@H](C)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2OS(=O)(=O)c2ccc(C)cc2)cc1	150363947	OHUNTOAZURMMNX-YMOPEUHTSA-N	640.754	3.627	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=S)N(c3ccccc3)C2=O)cc1OCC	408869696	TUZBPRTXOVBWTP-WJDWOHSUSA-N	532.359	3.533	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C(=O)NC1=S	408903554	ZQTSZABRCYXCHV-WOJGMQOQSA-N	514.003	3.877	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)=O	408954858	PNRGLNJHGGPDLS-UMJLYPNESA-N	684.338	3.657	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409016103	UOBBQCXQSHNSMO-CJLVFECKSA-N	570.465	3.855	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccc(OCC#N)cc4)c(=O)n32)cc1	409086005	XWLUYKITYOJIJO-XKGHIZKOSA-N	536.613	3.785	30	40	KHEB	
CC(=O)OC[C@@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5540445	XHHBYYJANYLRLB-VMAPGKTHSA-N	577.011	3.665	30	40	KHEB	
C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OCC)cc2)cc1	9185042	OTTFCWBFYDFYFJ-CJJGVWJISA-N	506.599	3.794	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	38140340	JODKTVVABYJRKC-WTYVLRPYSA-N	548.636	3.884	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\C[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	105525529	UZRWCYGDAAPFRN-RLYSYTFFSA-N	554.644	3.564	30	40	KHEB	
CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)n2c(s/c(=C\c3ccccc3OCC#N)c2=O)=N1	408813880	DWEQYANAARFQSF-OKGRRGNVSA-N	506.587	3.776	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)cc1	408939644	BMHVRSKTLRIJCR-BVTFRONHSA-N	592.624	3.925	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccc(C)cc1	409403252	HHSGJJAQOUFLRD-BSWISCRUSA-N	538.398	3.925	30	40	KHEB	
COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409404343	PIPHAQOHWPLWKC-UHFFFAOYSA-N	532.984	3.845	30	40	KHEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCc1ccc([N+](=O)[O-])cc1	409405601	IBCWFVDNXFEPGP-WZBLMQSHSA-N	541.314	3.986	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	101317516	HJYBBFPIRATGGJ-ZLRXHDJFSA-N	508.621	3.946	30	40	KHEB	
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	102983490	AQJOBROMSWFKKB-LFVJCYFKSA-N	526.531	3.586	30	40	KHEB	
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccccc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1	408970254	DPAMISJZLUTKOB-NLRVBDNBSA-N	537.602	3.799	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCC(=O)N1CCOCC1	409298136	NQUDOMOQROWDKA-UHFFFAOYSA-N	563.836	3.503	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCc1ccc2c(c1)OCO2	409403638	IQWTWJGNXUNMAP-NONVMONDSA-N	525.355	3.906	30	40	KHEB	
COC(=O)C[C@@H](c1ccc(-c2ccc(C(=O)OC)cc2)o1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O	604404268	ASUBCWATZGNHJS-RNLRLKOUSA-N	533.533	3.883	30	40	KHEB	biogenic
Cc1c(/N=C2/C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	21964785	RNCPSTZVFYBGFD-UUDCSCGESA-N	520.637	3.727	30	40	KHEB	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H](S(=O)(=O)c3ccc(C)cc3)CN2C(=O)OC(C)(C)C)cc1	68602699	DPLRVQYYTXSARN-DENIHFKCSA-N	509.646	3.861	30	40	KHEB	
C=C1C(=O)[C@@]23[C@H](OC(C)=O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C)[C@H]2[C@@H](OC(C)=O)C[C@@]12OC(C)(C)O[C@@H]23	95100273	BUIOICHSTAZKPY-RYEXDNTRSA-N	532.630	3.663	30	40	KHEB	
C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)NC(=O)NC(C)C)c1	103080567	CFRYNUBDMXIWJY-UHFFFAOYSA-N	528.414	3.766	30	40	KHEB	
CO[C@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O	257199075	RHESVOZCQUDOQI-PNRWFODMSA-N	638.802	3.900	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC#N)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)cc1	408836070	YTBVKTQSABLABJ-YJADQXIJSA-N	629.476	3.622	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1nc(N)nc(O)c1[C@H]3c1ccccc1)C2=O	1547139106	JUPJGAYFTCPYGN-ZHJPETKGSA-N	534.956	3.870	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Br)cc2)cnn1-c1ccccc1	1451561	STNLCOOUTXPFIH-XMMPIXPASA-N	551.441	3.854	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C/c3cccc([N+](=O)[O-])c3O)nc(N3CCOCC3)n2)c(Br)c1	6195207	NWVZHDVMWCWBIR-FSJBWODESA-N	529.355	3.583	30	40	KHEB	
COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)c(F)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1OC	9089017	QQTOBFRJTIVADK-VWLOTQADSA-N	528.577	3.541	30	40	KHEB	
CC(C)(C)P(=NC(=S)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)(N1CCOCC1)N1CCOCC1	12589543	SOCVQRCNPFEFEQ-PXLXIMEGSA-N	516.992	3.951	30	40	KHEB	
COC(=O)C1=C(N)N(c2cccc(F)c2)C2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1cccnc1	100156031	JACWXJLIHJVKQL-PZUNEJSGSA-N	557.578	3.976	30	40	KHEB	
N#Cc1c(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)cc4)N[C@@]4(C(=O)Nc5ccc(F)cc54)[C@@H]3C2=O)sc2c1CCCC2	101282055	ODUJPUUVMPRVDH-PTCCMZDBSA-N	542.592	3.511	30	40	KHEB	
COc1cc(C/N=C/[C@]23CC[C@@H](O)C[C@@]2(O)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]23O)cc(OC)c1	118920391	LNGKSZJQAFXXSV-QQLWQPPBSA-N	553.696	3.988	30	40	KHEB	
COC(=O)[C@H]([C@@H]1OC(c2ccc(Cl)cc2)=CC1=O)[C@@H](C(=O)OC)[C@H]1OC(c2ccc(Cl)cc2)=CC1=O	253570513	NRTKKFRHCRWLTR-NVPYSNMXSA-N	531.344	3.890	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccccc1OCc1ccc(C#N)cc1	408937947	AFYUKDRYBLTUPB-KDZYBDTBSA-N	599.644	3.658	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OCC	409076686	BTLGTMLRFPZWMO-VBKFSLOCSA-N	508.390	3.818	30	40	KHEB	
COc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc(OC)c1OCC(=O)N1CCOCC1	409292753	VDGKBPWBEAOVLU-UHFFFAOYSA-N	568.586	3.947	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(I)c(OCC(=O)N2CCOCC2)c(OC)c1	1531157468	CEXGTRSVPRSZGV-CCVNUDIWSA-N	669.314	3.845	30	40	KHEB	
Cc1c(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)c(N2C[C@@H](C)O[C@H](C)C2)n(C)c(=O)c1C#N	2245987	PENSHCSGJVNHFA-URPPBFRUSA-N	512.632	3.720	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775651	LYDPXWCCFYEIMS-GKVSMKOHSA-N	506.511	3.875	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc2scc(-c3ccc(OC)cc3)c2c1=O	2890603	OKQAFHOTCLOYBE-UHFFFAOYSA-N	542.664	3.698	30	40	KHEB	
C/C(=N/NC(=S)N1CCC(C2CCN(C(=S)N/N=C(/C)c3ccccn3)CC2)CC1)c1ccccn1	17141001	MOOLQJQPXAPSKQ-NAZWXXJZSA-N	522.748	3.798	30	40	KHEB	
O=C(C[C@H]1S/C(=N/c2ccc(OC(F)F)cc2)N(CCN2CCOCC2)C1=O)Nc1ccc(F)cc1F	17596020	GKTTUBYTNDRHRO-PWYLRFTHSA-N	540.539	3.859	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(Cl)cc2Cl)cc1OC	32505187	GBZIUSVVKOSRGQ-WGICHRRSSA-N	515.440	3.855	30	40	KHEB	
CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/Cc4cccnc4)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O	70708428	RHESVOZCQUDOQI-DBQFIXCCSA-N	638.802	3.900	30	40	KHEB	biogenic
CN1C(=O)C[C@@H](C(=O)Nc2ccc(I)cc2)S/C1=N/c1ccc2c(c1)OCO2	96737095	UOOVVVDHSRFELZ-QKDOTCOFSA-N	509.325	3.610	30	40	KHEB	
CCCOc1c(I)cc(I)cc1/C=C1\S/C(=N/C(C)=O)NC1=O	97962619	UMZFFBYYIJBIQW-SDQBBNPISA-N	556.163	3.791	30	40	KHEB	
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047969	QHCNDONKBGWJRX-HKBQPEDESA-N	547.652	3.605	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccc3c(c2)OCO3)cc(OC)c1OC	100255839	PWIFSOHSABQBON-SANMLTNESA-N	561.543	3.991	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(Br)c1OCC(=O)O	103852962	PHBLDOSPBSAWOZ-NTEUORMPSA-N	519.348	3.611	30	40	KHEB	
C=CCOc1ccc(/C=N/N[C@@H](O)COc2ccc([C@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408945912	HWAMKHWARXNSBP-ANHJNJTBSA-N	603.470	3.534	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OC)c(Br)c1	408958837	WXHWXQGTVKDVDZ-WRWQHVCMSA-N	656.328	3.741	30	40	KHEB	
C#CCOc1cccc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)C)c(OC)c2)C(C(=O)OCC)=C(C)N=3)c1	409032131	IZLADXGULFIMCM-QPJBPQEWSA-N	546.645	3.606	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	409220772	FOISOQIQWXBBPH-YBFXNURJSA-N	512.360	3.564	30	40	KHEB	
CCOC(=O)COc1c(OCC)cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)c1Br	409353550	NAWHFLHGFMRSJQ-UHFFFAOYSA-N	569.206	3.850	30	40	KHEB	
C#CCOc1cc(Br)c(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OCC	409383559	ZYOADZGLCHWUHS-UNOMPAQXSA-N	507.406	3.909	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(=O)OCC)CCN(C)C3)cc1	3006912	HTLDAVRBPLVVLB-UHFFFAOYSA-N	503.646	3.528	30	40	KHEB	
Cc1ccc(S(=O)(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)COC(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	5723158	QMQSVDQCFXTXAH-NGDRWEMDSA-N	546.641	3.998	30	40	KHEB	
O=C1OC2(CCCCC2)OC(O)=C1[C@H]1C(=O)C(Br)=C[C@@H]1N1CCN(c2ccccc2)CC1	8385681	RLFVQRWTJKOELN-OALUTQOASA-N	503.393	3.658	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1OC	16195320	ZVWFQSSXHRXBRN-NVNXTCNLSA-N	500.261	3.885	30	40	KHEB	
CC(C)(O)CC[C@H]1OC(C)(C)O[C@]1(C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	70691680	GXNNYSDWRVKVJY-PVTIAZFCSA-N	520.707	3.652	30	40	KHEB	biogenic
CCCCN1C(=O)[C@@]2(C(C(=O)c3ccc(OCC)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c2ccccc21	98047164	FIBBFSUSZVPXDG-HKBQPEDESA-N	547.652	3.687	30	40	KHEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)Cc2ccc(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	101317209	RPKMUBZJDYTUTC-YQPSJAIUSA-N	502.658	3.673	30	40	KHEB	
C=CCn1c(CNC(=O)/C=C/c2ccc(OC)c(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)OCC)c1	408596035	MRRRLBHSTIOQCQ-ACCUITESSA-N	565.652	3.718	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)cc1	408939655	BMHVRSKTLRIJCR-KJKYMQMDSA-N	592.624	3.925	30	40	KHEB	
COc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(Br)c1OCc1ccccc1C#N	409135274	UDHLEPCWDVOLNG-CIAFOILYSA-N	572.437	3.803	30	40	KHEB	
C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc1OC	409201940	RIFONELXHCBTOD-XQNSMLJCSA-N	509.584	3.772	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCc3nnc(-c4ccccc4O)o3)C[C@H]1C)C2=O	604406182	YASVXMAIZDMUJW-SRGMZFCMSA-N	525.945	3.752	30	40	KHEB	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(O)=C([C@@H](CC(=O)NCc2noc([C@H]3CCC(=O)N3)n2)c2ccc3c(c2)OCO3)C(=O)C[C@H]1C	1547205829	NHJCDEACRMNPOL-VFLUHUSZSA-N	695.081	3.645	30	40	KHEB	
COc1ccc(C)cc1NC(=O)[C@H](c1ccccc1)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	34858801	MFOZAORVLIHAQU-SANMLTNESA-N	504.612	3.562	30	40	KHEB	
COc1ccccc1CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316161	YSSDBXXTCDDXFF-RLKXQLGISA-N	529.865	3.955	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccccc2/C=N\N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1	408959443	ZREPQKBAJPVNRI-GGIIRPMHSA-N	646.697	3.963	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	1531318362	LFEAHHLCZJJRQM-LITAXMHPSA-N	503.309	3.754	30	40	KHEB	
Nc1ccccc1NC(=O)c1ccc(C(=O)NCCNc2nonc2C(=Nc2ccc(F)c(Br)c2)NO)cc1	1772572852	SVRNWBRVAJUUOX-UHFFFAOYSA-N	597.405	3.705	30	40	KHEB	
COc1ccc2c(CCN/C(=N\C(=O)CSc3nnc(C)s3)Nc3nc(C)cc(C)n3)c[nH]c2c1	8758624	YGZZRYRUXVNZSO-UHFFFAOYSA-N	510.649	3.662	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(Br)c2)cc1OC	20190471	XKICGQFJHPWEPT-OAQYLSRUSA-N	503.393	3.996	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)c(OC)c3)c(=O)n2[C@H]1c1ccc2c(c1)OCO2	100618806	XTHLMOLMRAVZDO-IIMDPYCFSA-N	609.660	3.986	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N(CC)CC)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	100777290	HQYPRYXOHLTGSX-WHNPURCTSA-N	545.661	3.736	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102929418	WUTDYSLEMDHCAW-ZHHPLPSFSA-N	500.979	3.501	30	40	KHEB	
N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C/c2ccc(Br)cc2)c(=O)n1-c1ccccc1	105752663	BQDCOVWTJNJGPY-UCMJAKSHSA-N	518.440	3.531	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC(=O)N[C@H](CCC(=O)O)C(=O)O	118918801	PUKMCTZYHAKDEA-ZKYJRYEMSA-N	517.619	3.645	30	40	KHEB	
COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc(I)c1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	408882315	ONZNJGYMJVYQTM-LSHDLFTRSA-N	599.319	3.725	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(I)c(OCc3cccc(C(=O)O)c3)c(OCC)c2)C(=O)NC1=S	408902931	SIRGKNRAFHFJEQ-LICLKQGHSA-N	592.411	3.780	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(Br)c(OC(C)C)c(OC)c1	408958534	WFACPIPTXYCCAJ-GIDJDQATSA-N	635.512	3.765	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1cccc([N+](=O)[O-])c1)C2=O	888090890	ZJFXLKJIXGFEEY-DDGBTSPSSA-N	512.902	3.746	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Br)ccc1OCC(=O)N1CCOCC1	1531255761	MLYXCWQUTFLUMT-MZJWZYIUSA-N	592.288	3.994	30	40	KHEB	
COc1ccc(CCN2C(=O)/C(=C/c3c(C)c(C#N)c(=O)n(C)c3N3C[C@H](C)O[C@H](C)C3)SC2=S)cc1	100902124	UOGHUZCPAUWSFL-RABNJEPRSA-N	538.695	3.632	30	40	KHEB	
COC(=O)[C@@H]1[C@H](O)[C@H](C)[C@H](O)O[C@@H]1[C@H](C)[C@H](O)[C@H](C)/C=C/C=C(\C)C(=O)Nc1c(C)c(OC(C)=O)c2c(c1O)C(=O)C(C)=C1OCOC(/C(C)=C\C(C)=O)=C12	263602478	MIUJOEGCYRFQIS-DFCWBTKSSA-N	767.825	3.924	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cc([N+](=O)[O-])cc(Br)c4O)c(=O)n32)cc1	408858643	ZYZOGDSDNBRJPK-ZRELAVNMSA-N	600.447	3.739	30	40	KHEB	
CCOC(=O)[C@H](C)Oc1c(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Br	409402792	GCNWQIHIVWJQNX-KMNSEVKQSA-N	540.208	3.683	30	40	KHEB	
CC(=O)OC[C@H]1O[C@@H](n2c(-c3ccc(Cl)cc3)ccc(C#N)c2=S)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	5540442	XHHBYYJANYLRLB-WJGLBBAVSA-N	577.011	3.665	30	40	KHEB	
C#CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(I)c2)C1=O	8384043	UYAFTBNODKLFRE-YRNVUSSQSA-N	525.105	3.574	30	40	KHEB	
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@H]1c1nc2ccccc2o1	8655804	HUQMAAHBZYHQEZ-ZLOUITSBSA-N	527.880	3.834	30	40	KHEB	
O=C1C(=O)N(c2ccc(Cl)cc2)C(=O)/C(=N\c2cccc3c(O)nnc(O)c23)[C@@H]1c1nc2ccccc2o1	8655806	HUQMAAHBZYHQEZ-MOBWZSERSA-N	527.880	3.834	30	40	KHEB	
COc1ccc(OC)c([C@@H]2/C(=C(\O)c3ccc(Br)cc3)C(=O)C(=O)N2CCCN(C)C)c1	8836582	HKHDWGJMJHHCJK-JBCNATCCSA-N	503.393	3.840	30	40	KHEB	
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3sc4c(c3C#N)CCCCC4)cc2)CC1	9404826	NWFURGPXOAXZHC-UHFFFAOYSA-N	516.645	3.604	30	40	KHEB	
C=CCn1c(SCC(=O)NCc2ccccc2Cl)nc2cc(C(=O)NC[C@H]3CCCO3)ccc2c1=O	9434191	COJYPGSMHQZWHO-LJQANCHMSA-N	527.046	3.553	30	40	KHEB	
COc1cc(OC)c(OC)cc1/C=c1\s/c(=C(/C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccc(C)cc2)c1=O	101084229	CSZLOTFKLLFIAD-LHMKUVJPSA-N	541.629	3.683	30	40	KHEB	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@@H](C(=O)N5CCC[C@H]5C(=O)O)C(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C	118919002	ZRFNLVFXMGHTOG-HUZALDEBSA-N	581.754	3.903	30	40	KHEB	
C#CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)cc2)C(C(=O)OCC)=C(C)N=3)cc1OC	408823262	DOWUCHSRHIVDRG-WLGHQHAYSA-N	581.488	3.890	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)cc1	408958923	XIYZEJLFFNNFSX-LYJQGQSASA-N	599.644	3.658	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cc1OC	408978669	AIULLOHUVBJOPR-KUSDHMTMSA-N	610.688	3.973	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC(=O)O	409300112	WWNKIRBLPQKJSY-UHFFFAOYSA-N	554.151	3.738	30	40	KHEB	
Cc1ccccc1NC(=O)COc1c(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409344774	KKUJOPAAJLCVFR-UHFFFAOYSA-N	552.341	3.981	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(I)c1OCC(=O)Nc1ccc(F)cc1	409407853	VPCCFEUIMJDWHZ-YKTUVVHCSA-N	589.361	3.597	30	40	KHEB	
CN(C)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(OCC(=O)N2CCOCC2)c1	1531101462	ARZMPYIXQKEPGL-MWLSYYOVSA-N	570.488	3.642	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(O[C@H](C)C(=O)O)c(OC)c1	1531297020	CNJLVSGEGIDVFF-CJCQAYSXSA-N	518.364	3.863	30	40	KHEB	
CC(C)OCCCn1/c(=N/C(=O)c2ccccc2Br)c(C#N)cc2c(=O)n3ccccc3nc21	9158843	QOOSXBKCUMMGRV-QUPMIFSKSA-N	520.387	3.840	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)/C=C2\S/C(=N\Cc3cccnc3)N(Cc3cccnc3)C2=O)cc1	9892270	ROPTZCBMSDKABX-AVFFQYQTSA-N	501.568	3.808	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccc(O)c(OC)c2)C(C(C)=O)=C(c2ccccc2)N=3)cc(Br)c1OCC(N)=O	98045906	MRJIFVZIEKCYCI-FWEPQSEOSA-N	678.561	3.701	30	40	KHEB	
COc1ccc2[nH]cc(CCN/C(=N\S(=O)(=O)c3ccc(NC(C)=O)cc3)Nc3nc(C)cc(C)n3)c2c1	101044228	XHHCPZQNROPWHU-UHFFFAOYSA-N	535.630	3.531	30	40	KHEB	
NC(=O)C(/N=N\c1ccccc1I)=N/Nc1ccccc1I	104226448	YMPYEIAUXDPIJS-PYKWNVJZSA-N	519.084	3.890	30	40	KHEB	
CCOc1cc(/C=N/Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1F	408970504	ANWYUSFVIVFKLE-NDZAJKAJSA-N	536.608	3.713	30	40	KHEB	
CCC(C)(C)C(=O)ONC(=Nc1ccc(F)c(Br)c1)c1nonc1NCC[S@](C)(=O)=NC#N	953067893	HZXDVRSHIPIHDQ-XIFFEERXSA-N	544.407	3.524	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc([N+](=O)[O-])c1OCC(=O)OCC	1531245237	SIGKRUQHWFEVGQ-WYMPLXKRSA-N	517.336	3.844	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1OC	96022145	OFZZRSUFUOKLAU-RDRPBHBLSA-N	592.634	3.932	30	40	KHEB	
CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])C(=O)N1[C@@H](C)COC	102961529	OMEIXGBCMPQNKA-LUZGFVIMSA-N	516.576	3.997	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC	103858836	PSXGFTJWJGKWJF-OQLLNIDSSA-N	534.160	3.899	30	40	KHEB	
CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)ccc1O	108639786	YFTGTGQYYTYHCV-QHCPKHFHSA-N	508.552	3.530	30	40	KHEB	
CC(C)[C@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	150344885	WCZQHCTZWXAWQV-WQYSKWAZSA-N	747.886	3.547	30	40	KHEB	
COC(=O)COc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1[N+](=O)[O-]	409294870	NDLFLPPEQCYHKB-UHFFFAOYSA-N	503.309	3.625	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(O[C@H](C)C(=O)OC)c(OC)c1	409313041	BAPQFTVMCUONLO-CQSZACIVSA-N	532.391	3.951	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	1531332745	UBQOXGSAOKDDTE-RWPZCVJISA-N	602.442	3.538	30	40	KHEB	
CCN(CC)C1([C@@H](F)C(F)(F)F)OCC2(CO1)COC([C@@H](F)C(F)(F)F)(N(CC)CC)OC2	1591414	YFYFUZYQVVVQBT-UENNDETDSA-N	502.443	3.858	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	95660844	MPNMHFPNHIKNOA-AEEDLNABSA-N	590.672	3.637	30	40	KHEB	in-vitro
COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	102665050	SCOCMPBPLMPDFM-HDTBSZCESA-N	523.567	3.822	30	40	KHEB	
CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCCN2CCOCC2)cc1OCC	102894457	WTSZOQCQBXTZGD-DFXXOVSGSA-N	566.651	3.789	30	40	KHEB	
COc1cc(/C=C2/S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)c(Br)cc1OCC(=O)O	103533428	OLXVVYWDNDIVJY-MVIWDNCLSA-N	521.345	3.853	30	40	KHEB	
CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(/C=C3\C(=O)C(C(=O)OC)=C(C)N3c3ccc(C)cc3)o2)cc1	408825479	DLAGBPBDLJJMHC-PCLIKHOPSA-N	571.586	3.897	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)c(OC)c1	408937919	AEMFYVFOOALXRN-URYXAQPSSA-N	649.657	3.703	30	40	KHEB	
C#CCOc1c(Cl)cc(/C=N/N[C@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc1Br	408941324	CTYKYGMQLCTOSY-SREUWLBMSA-N	635.899	3.635	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	409047619	PDBAKIOOPNRHRR-OVCLIPMQSA-N	549.131	3.798	30	40	KHEB	
C#CCOc1c(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc(Br)cc1OC	409149806	RIZZCOOENKFBBE-HYARGMPZSA-N	586.464	3.981	30	40	KHEB	
COC(=O)COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1I	409172101	HJDLMQORMCMEKF-GIJQJNRQSA-N	534.331	3.951	30	40	KHEB	
C#CCn1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(C)c([N+](=O)[O-])c2)C(C(=O)OCC)=C(C)N=3)c2ccccc21	409343820	FNNGXLSUQYBGPH-KMBIYUNPSA-N	540.601	3.603	30	40	KHEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)Nc1ccc(C)cc1	409407967	WHAIFFGPZAHGQA-PCNTZYQVSA-N	538.398	3.925	30	40	KHEB	
COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3ccc4c(c3)OCO4)[C@H]2c2cc(OC)c3c(c2)OCO3)c1	96335838	CTBOIWJXKHMFHM-DEOSSOPVSA-N	517.490	3.940	30	40	KHEB	
CCOc1cc([C@@H]2C(C(=O)OCCSCC)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)ccc1OC(C)=O	102554956	GETZHHMQCZEPCL-PKAUSPCKSA-N	545.654	3.920	30	40	KHEB	
COc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCCn2ccnc2)cc1OC	102645366	VGKXOPAUXWMWHN-NEMSTITPSA-N	503.555	3.736	30	40	KHEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)c1C	102882207	FRTMCPGWCQWLKY-QOJBNDRUSA-N	518.408	3.554	30	40	KHEB	
Cc1c(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cnn1-c1ccccc1	102928874	MPEQUXAZDAIVLY-NPJIAGGLSA-N	521.017	3.978	30	40	KHEB	
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(C)ccc3O2)s1	223496064	FUWQYDKBDNMBMB-IBGZPJMESA-N	518.642	3.728	30	40	KHEB	
C=CCNC(=S)Nc1nc(N2CCN(c3ccccc3)CC2)cc(N2CCN(c3ccccc3)CC2)n1	225925292	ADIBYHOSHHXIHZ-UHFFFAOYSA-N	514.703	3.602	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(Cl)c1OCC	408958121	VHLNJTRHRGTYEK-QVZULWIFSA-N	581.453	3.913	30	40	KHEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O	409136009	XIWJVAUSAJQBOH-GZTJUZNOSA-N	504.280	3.647	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(I)c1O	409292630	HRFSOGGJGQQVFB-UHFFFAOYSA-N	514.117	3.668	30	40	KHEB	
COc1ccc(N/C(C)=C2\C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@@]3(C)C2=O)cc1N1CCCCS1(=O)=O	604404305	BWQUQOYBKFAQHQ-NKVKBKOUSA-N	582.631	3.619	30	40	KHEB	biogenic
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(Nc2cccc(Br)c2)nc(N2CCOCC2)n1	100028370	YDDOTWMHYBPQFN-QRVIBDJDSA-N	529.355	3.577	30	40	KHEB	
COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCS)[C@]1(C)O[C@@H]1[C@H](C)[C@H]1C[C@@](O)(NC(=O)O1)[C@@H](OC)/C=C/C=C(/C)C2	306122903	ANZJBCHSOXCCRQ-OHUWMRPBSA-N	738.300	3.834	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)cc(Cl)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1	409034248	NIIRYAKWDIOQOG-VZFFITARSA-N	660.532	3.958	30	40	KHEB	
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(Br)cc3Cl)cc2)C1	409123820	FAGIWIUWXXQUQL-AWEZNQCLSA-N	506.784	3.775	30	40	KHEB	
COc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC(C)C	409292025	ZGDUHSFCAGHCPF-UHFFFAOYSA-N	533.335	3.597	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCC(=O)Nc1cccc(F)c1	409358787	LZGIVTRUIRQEBG-UHFFFAOYSA-N	588.333	3.754	30	40	KHEB	
O=C(Cc1ccc(F)cc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	32506486	VJFZDEFTRQCXHE-XWFMMPOZSA-N	501.374	3.571	30	40	KHEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	97973014	MPNMHFPNHIKNOA-HCKQMYSWSA-N	590.672	3.637	30	40	KHEB	
CCOc1ccc(N2/C(=N\C(=O)[C@@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309296	DNRURSDGPYRIOG-FLAZSQQCSA-N	559.710	3.823	30	40	KHEB	
CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CCN2CCOCC2)cc1OCC	102893038	OREWEKAAGKHTBG-TXTDGAROSA-N	566.651	3.789	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cc(OCC)ccc3OCC)C2=O)cc(OCC)c1OCC(=O)O	103842831	YJDWTBGUBRMFRF-DEDYPNTBSA-N	538.553	3.741	30	40	KHEB	
CCOC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1I	409036110	KOMRVLMRSNJTAO-OUBWWKSTSA-N	516.151	3.947	30	40	KHEB	
CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)c1OCC(=O)OC	409282032	NXONTBRNYAMFOT-UHFFFAOYSA-N	508.756	3.954	30	40	KHEB	
CC(=O)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1I	409298239	NYGZLXKEUOSDEQ-UHFFFAOYSA-N	526.128	3.880	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)ccc1O[C@H](C)C(=O)O	409308745	ZYUPCYMCPVUOOP-SNVBAGLBSA-N	509.154	3.964	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C\c3cccc(Cl)c3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1	1779839	RNTNJGCJZFGHOR-CVGPFBNFSA-N	508.983	3.543	30	40	KHEB	
CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCCO3)[C@@H]1c1cccc(Br)c1	20229114	QGUWQQLCCRVKPU-NRFANRHFSA-N	501.377	3.750	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OCC	97970744	XBOBAVNPHBWEJC-MHZLTWQESA-N	552.624	3.556	30	40	KHEB	
COC(=O)c1ccc(C(=O)OC)c(NC(=S)NC(=N/c2nc(C)cc(C)n2)/N=C/c2ccccc2)c1	100430702	VTPLUWWHOMHYLC-VULFUBBASA-N	504.572	3.760	30	40	KHEB	
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@H]1O	253617447	NOGNAXHAXAJNDP-OAHBRNHXSA-N	640.283	3.593	30	40	KHEB	
COc1cc(/C=C2\SC(=Nc3ccccc3)N(CCCN3CCOCC3)C2=O)ccc1O[C@H](C)C(=O)O	409017914	GKOMAQPGNXXJPG-BHDBMMJBSA-N	525.627	3.873	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1OCC(=O)OC	409292555	HCKVZSAEIQMUBZ-UHFFFAOYSA-N	523.727	3.717	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N	409297758	XITMKARIZYJJFC-UHFFFAOYSA-N	521.125	3.923	30	40	KHEB	
C=CCN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3OC)cc2)cc1)S(C)(=O)=O	409410977	BQNKFDUHFMVBMY-UHFFFAOYSA-N	545.639	3.709	30	40	KHEB	
CN1C(=O)N(C)[C@]2(c3ccccc3)NN3C(=N[C@@]12c1ccccc1)SC1=C3C(=O)c2ccccc2C1=O	1060135	IQQMFWLPALEOJT-NSOVKSMOSA-N	507.575	3.903	30	40	KHEB	
O=C(Nc1cccc(S(=O)(=O)N2CCCC2)c1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F	97952095	QLEPRILWPMGRJO-OAHLLOKOSA-N	500.339	3.604	30	40	KHEB	
NC1=C(c2nc3ccccc3s2)C(=O)CN1/N=C/c1ccc(-c2ccc(S(=O)(=O)Nc3ncccn3)cc2)o1	97982665	BCJNDOIKCMLPNI-AMVVHIIESA-N	557.617	3.693	30	40	KHEB	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCCn1ccnc1	118919119	YSGDYEWVBINIQR-ZNRCXUDMSA-N	553.700	3.545	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2cccc(F)c2)cc1	408939661	BMHVRSKTLRIJCR-QPFMNXPFSA-N	592.624	3.925	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCn2ccnc2)cc1	8914329	DEBWBMWJVUHJCO-RUZDIDTESA-N	501.539	3.888	30	40	KHEB	
COc1cc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nnc(C)s2)cc(OC)c1OC	9124610	IIMDDJRGZWQURJ-QKVFXAPYSA-N	523.567	3.979	30	40	KHEB	
CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1C	9993803	IJVKJKBWXASQSJ-SANMLTNESA-N	507.631	3.760	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)sc2nc3ccccc3n12	16807464	VEVOKOKOZXKQPH-FQEVSTJZSA-N	508.625	3.829	30	40	KHEB	
COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409290367	LIYOUHHGFWPBEC-UHFFFAOYSA-N	538.560	3.938	30	40	KHEB	
Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cnn1-c1ccccc1	8834942	HKLKQHDEAZDTGZ-RUZDIDTESA-N	504.562	3.620	30	40	KHEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Br)cc2)cc1OC	9270531	QBSVMYOJEWWENT-JBCNATCCSA-N	503.393	3.840	30	40	KHEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1OCc1ccc(Cl)cc1	59418317	BGVSTPLRYGROOG-OGLMXYFKSA-N	524.025	3.995	30	40	KHEB	
CN(C)S(=O)(=O)c1cccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccc3c(c2)OCO3)c1	102962552	JNLLULVMZNGXQJ-MLNTVTBVSA-N	566.661	3.826	30	40	KHEB	
Cc1ccccc1-n1c(=O)/c(=C\c2ccc([N+](=O)[O-])o2)s/c1=C(/C#N)C(=O)c1c(C)[nH]c2ccccc12	105754741	ZCXOJEFGVBJXIJ-WPIPIPTOSA-N	510.531	3.884	30	40	KHEB	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccc(C)c(Cl)c3)c2=O)cc1	150467298	XTNVDIUXQCADDI-FOYGOFTJSA-N	681.218	3.674	30	40	KHEB	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C	253534105	ZBWAKFNKDRNXJH-MYWGEDPXSA-N	548.680	3.989	30	40	KHEB	biogenic
CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccc(OC)c(OC)c3)o2)c(C#N)c1C	408638863	UESRIIPGEULOQG-UHFFFAOYSA-N	502.574	3.827	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Cl)cc(I)c1OCC	408956727	RRGQYLJHRUVDIR-QVZULWIFSA-N	672.904	3.864	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccc(OC)cc1	408984745	JSOOFAUDIFXDFM-LMKKRCETSA-N	551.624	3.847	30	40	KHEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCc1ccc2c(c1)OCO2	409354231	ARSIOVDSIAEYGM-UHFFFAOYSA-N	504.455	3.599	30	40	KHEB	
C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(CC)CC)cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1	1811059	VHDKMFJJICBIAU-NQCZSQBNSA-N	517.651	3.819	30	40	KHEB	
COc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)c1C#N	12371771	RLUDKPUBHQSHNS-UHFFFAOYSA-N	505.556	3.839	30	40	KHEB	
C#CCOc1ccc(/C=c2\sc3n(c2=O)[C@H](c2cccc(OC)c2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1	408786033	FISRTJOLUJHEIE-FHMSYZJOSA-N	535.625	3.895	30	40	KHEB	
Cc1c([C@]2(c3ccc(C(C)C)c(O)c3CN(CC(=O)O)CC(=O)O)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1CN(CC(=O)O)CC(=O)O	575623561	BMVRNYMDRDJROV-PSXMRANNSA-N	742.800	3.606	30	40	KHEB	in-vitro
CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCCCC4)cc3)c2C#N)C1	9391487	XFLJBXHQFPJXNN-UHFFFAOYSA-N	502.618	3.561	30	40	KHEB	
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(Cc2cccc(Cl)c2)c1=O	9692713	APUSEILJYHQMQW-UHFFFAOYSA-N	503.942	3.710	30	40	KHEB	
COc1cccc([C@@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCN2CCOCC2)c1	20219377	LQXRXMWTSVGYMA-XMMPIXPASA-N	506.555	3.751	30	40	KHEB	
Cc1ccc(S(=O)(=O)N(C[C@H](O)CON=C2c3ccccc3-c3ccccc32)C[C@@H]2CCCO2)cc1	40143016	MBGZHLWEQCWJMC-VXKWHMMOSA-N	506.624	3.975	30	40	KHEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1	59522802	KTXUTLMUZKPHFL-UHFFFAOYSA-N	547.684	3.516	30	40	KHEB	
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	101317512	HJYBBFPIRATGGJ-SJPQPCSQSA-N	508.621	3.946	30	40	KHEB	
C/N=c1/scc(-c2cccc(Cl)c2)n1/N=C/c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	102960361	RKDMNWXYFLALRT-WLWWCZIBSA-N	501.008	3.529	30	40	KHEB	
O=[N+]([O-])c1ccc(N/N=C/c2cc(I)c(O)c(I)c2)c([N+](=O)[O-])c1	105509209	KUXWXNRSPKMQEU-OMCISZLKSA-N	554.038	3.864	30	40	KHEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Br)cc1	106453118	FGTBIAPNTQDHNQ-UHFFFAOYSA-N	530.448	3.939	30	40	KHEB	
N#CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1Br	408853869	YUNFAGONBZEDHZ-LFYBBSHMSA-N	549.131	3.509	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC#N)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1	408983162	FTEAOOZFWQHQNP-AHQATDLNSA-N	581.650	3.855	30	40	KHEB	
COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	409287913	APQMRQCCCGDNGZ-UHFFFAOYSA-N	517.336	3.799	30	40	KHEB	
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(I)c1	409315939	WOVMVMPAESAKHF-UHFFFAOYSA-N	639.288	3.836	30	40	KHEB	
C=CCOc1c(I)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1I	409408813	ZMJLYPFQSINUSF-GVAFMPQTSA-N	574.156	3.602	30	40	KHEB	
CCOc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)c1	15837223	PMWDRZFNRWHGOO-SIBVEZHUSA-N	506.599	3.709	30	40	KHEB	
Cc1ccc(Nc2nc(N/N=C\c3ccc(N4CCOCC4)cc3)nc(N3CCOCC3)n2)c(Br)c1	33355426	UGFWHLBMVMTIMS-PKAZHMFMSA-N	553.465	3.805	30	40	KHEB	
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)/C=C\c1cccc([N+](=O)[O-])c1	33764625	TZXLYZMGDJIJGP-KYMBBEHBSA-N	502.490	3.618	30	40	KHEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1OCC	409098517	QNVFGGHHWSNEES-XDHOZWIPSA-N	512.360	3.700	30	40	KHEB	
COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc2c(c1)n(C)c(=O)n2C	524729283	MHHAYAOHIAIAQT-IWZUZTOOSA-N	585.009	3.629	30	40	KHEB	biogenic
COCn1[nH]c(Br)nc1=NCCNC(=O)C[C@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1ccc(O)c(OC)c1	1547138354	IQEDZMQHWYROPP-HXXABOLISA-N	765.014	3.588	30	40	KHEB	biogenic
CC(=O)N[C@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]1O	70712167	LCMHOYGXUSEPPY-LRYWVAFCSA-N	515.562	3.666	30	40	KHEB	biogenic
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1OC	409058245	JVTODTIDDHXCQR-UNOMPAQXSA-N	500.960	3.517	30	40	KHEB	
CCOc1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)ccc1OCC(N)=O	409301746	DKUCMQXACHEPDZ-UHFFFAOYSA-N	501.381	3.602	30	40	KHEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1	9046469	VLWREYZMYFMHPF-HSZRJFAPSA-N	507.543	3.586	30	40	KHEB	
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(OC(C)=O)c4c(c3C2=O)C(=O)C=C(NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O	85898579	JCBLMOFMLCIDKU-GVLLLINDSA-N	737.799	3.850	30	40	KHEB	
Cc1cccc(N2/C(=N\C(=O)[C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	226849960	TZIZYSLSQZSYOV-PNZMNKQSSA-N	529.684	3.732	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC	408955379	UHSJNQXRSSZEMU-OVCLIPMQSA-N	562.316	3.650	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O	409001584	WPZOIABKHPPXRM-KMBIYUNPSA-N	534.634	3.640	30	40	KHEB	
CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)c1OCC#N	409029814	BOYPUUFGUQOTBC-FQWPPLDYSA-N	582.476	3.862	30	40	KHEB	
N#Cc1ccccc1COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1Br	409126230	BGEVLMBUXHKYHL-CIAFOILYSA-N	542.411	3.795	30	40	KHEB	
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)C(=O)O)c(I)c1	409278639	FFNQETYASSOAQI-SNVBAGLBSA-N	556.154	3.806	30	40	KHEB	
COC(=O)[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]	409305425	NFPBKZNCDNCNHY-SNVBAGLBSA-N	523.727	3.852	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OC)c1OCC(=O)Nc1ccc(Cl)cc1	409361985	ROBUNGOYZMWRSZ-UHFFFAOYSA-N	508.918	3.672	30	40	KHEB	
CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCNCC3)[C@@H]2c2ccc(Br)cc2)cc1	20281809	DHPWFWXPYSLHCC-HSZRJFAPSA-N	528.447	3.720	30	40	KHEB	
CCOc1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1OCC(=O)Nc1ccccc1C	32109580	JOFMSQHLBJFLIT-FDVSRXAVSA-N	508.554	3.623	30	40	KHEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccc(Cl)cc1	101069827	NFCBICSGZIMDEQ-NHFXJNLRSA-N	505.796	3.856	30	40	KHEB	
COc1ccc(C(=O)OC2=C(C(=O)c3ccccc3)N(CCN(C)C)S(=O)(=O)c3ccccc32)cc1OC	101572361	YDFLURSPOWODDC-UHFFFAOYSA-N	536.606	3.678	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC	102880483	VIHHGGHMLZVAMI-CZNAVJSXSA-N	554.640	3.562	30	40	KHEB	
CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)c2)cc1	102997115	SMOYQJCCIACDHW-UHFFFAOYSA-N	547.662	3.952	30	40	KHEB	
C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OCC(=O)OC	408751883	DJUZYMBBGCRGNJ-WOJGMQOQSA-N	543.370	3.713	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4ccc(I)cc4)c(=O)n32)cc1	408855382	CSMNRPOOXKPRHN-FQWPPLDYSA-N	586.451	3.968	30	40	KHEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1=O	97402252	YVSOYCIPZCXILD-NHFJDJAPSA-N	506.931	3.737	30	40	KHEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N\c2cc(Cl)c(O)c(Cl)c2)c(Cl)c1	104144975	MXUHXEFVHZRQOZ-FMCGGJTJSA-N	559.877	3.862	30	40	KHEB	
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(I)c1OCC#N	408766516	VCOWVHBLKPSDBT-RIYZIHGNSA-N	596.175	3.940	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC	408871423	GJGRUMAEUGNNAB-WJDWOHSUSA-N	530.318	3.541	30	40	KHEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)Nc1c(c(=O)n(C)c(=O)n1C)[C@H]3c1ccc(SC)cc1)C2=O	524729688	FCQIDIXAVHTQSQ-UDQJOSRYSA-N	610.088	3.911	30	40	KHEB	biogenic
N#CCN1CCC(c2cccc(Nc3nc(C(=O)NCc4cccc(CN5CCOCC5)c4)cs3)n2)CC1	585293469	HUCQUESXFXSAPK-UHFFFAOYSA-N	531.686	3.747	30	40	KHEB	
CCCCN1C(=O)[C@]2(C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2C[C@@H]2CCCO2)c2ccccc21	9160791	KXFYBUCZMJRMMH-ADXZGYQBSA-N	518.566	3.516	30	40	KHEB	
Cc1nnc(SCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCCCN3)c2)n1Cc1ccccc1	14357910	SRIZQRAVEGEMEN-UHFFFAOYSA-N	512.661	3.616	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3cccc(F)c3)cc2Br)C(=O)NC1=S	408903348	RHVFTAWBUYVRLU-CXUHLZMHSA-N	505.365	3.989	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(Br)cc(Br)c1OC(C)=O	408954856	PNRGLNJHGGPDLS-MZTGXAHISA-N	684.338	3.657	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1cc(Br)c(OCC#N)c(Br)c1	408955213	QBEZCXKRAOQZCF-OOGLCOOISA-N	681.338	3.634	30	40	KHEB	
C#CCOc1c(Br)cc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	409049369	QNZGJSPOKGIJBU-OQLLNIDSSA-N	549.131	3.798	30	40	KHEB	
CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)O)c([N+](=O)[O-])c1	409292057	ZIFLQHZRKCSRCH-UHFFFAOYSA-N	503.309	3.710	30	40	KHEB	
CC1CCN(S(=O)(=O)c2cc(Br)cc(C(=O)OCC(=O)Nc3ccccc3C#N)c2)CC1	25390703	DZWILWQNVZQWPH-UHFFFAOYSA-N	520.405	3.537	30	40	KHEB	
N#Cc1c(N)nc2c(c1-c1cc(I)cc(I)c1O)CCCC2	408978546	JAXFWBOPWDLPCW-UHFFFAOYSA-N	517.108	3.996	30	40	KHEB	
C=CCc1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc(OC)c1OCC(=O)OC	409291246	XDNZFRMHNDRTMB-UHFFFAOYSA-N	514.376	3.893	30	40	KHEB	
C=CCOC(=O)C1=C(NCCc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1cccc([N+](=O)[O-])c1	22172726	YOQQLYYHPJJUJD-YPZXTKLSSA-N	520.582	3.994	30	40	KHEB	
C=C(C)[C@@H](O)Cc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(CC[C@H](C)CO)c1O	84709278	JOFIZXLDARFSIK-KSSFIOAISA-N	500.544	3.635	30	40	KHEB	biogenic
Cc1c(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCN3)c2)oc2ccc(Br)cc12	97979020	KGFHNSKODQYVLQ-UHFFFAOYSA-N	534.388	3.770	30	40	KHEB	
COC(=O)c1sc(N2C(=O)C(=O)/C(=C(/O)c3cccc(OC)c3)[C@@H]2c2ccc(OC)c(OC)c2)nc1C	102707013	RLZNMNJPGBTIBB-NHFXJNLRSA-N	524.551	3.890	30	40	KHEB	
CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](Cc4c[nH]c5ccccc45)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3/C=C/C[C@@H](C)C[C@H]1O	253388381	QTAIHYVDCKOYHV-MGIBMDMCSA-N	506.643	3.556	30	40	KHEB	biogenic,in-vitro
O=C(Oc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1)c1ccccc1I	408725801	ICZFJCROCPZZEZ-MTDXEUNCSA-N	613.460	3.968	30	40	KHEB	
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc(I)cc3)c(OC)c2)C(=O)NC1=S	408902540	JJNVTRJRGZKGDL-GZTJUZNOSA-N	534.375	3.692	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OCC#N)c3)c(=O)n2[C@H]1c1ccccc1	408984128	HZDFSVUCGKDUNF-OCKNXMHGSA-N	521.598	3.838	30	40	KHEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(=O)Nc1ccccc1C	409405522	OFHDHGTZXFCLGN-BSWISCRUSA-N	538.398	3.925	30	40	KHEB	
COC(=O)C[C@@H](C1=C(O)[C@@]2(Oc3c(Cl)c(OC)cc(OC)c3C2=O)[C@H](C)CC1=O)c1cccnc1	524731160	LQIGIQQYBCVCQT-GLAPUPDPSA-N	501.919	3.834	30	40	KHEB	biogenic
C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1	97958378	UNRFTIMWCSPCNB-UHFFFAOYSA-N	565.681	3.982	30	40	KHEB	
COCc1cc(C)nc(N/N=C/c2cc(I)cc(I)c2O)c1C#N	100176752	NXLSRXQXEGCPTK-IFRROFPPSA-N	548.122	3.769	30	40	KHEB	
O=[N+]([O-])c1ccc(/C=N/Nc2nc(OCCC(F)(F)F)nc(N3CCN(Cc4ccccc4)CC3)n2)cc1	100479194	GPHDIIUBYXADKS-LQKURTRISA-N	530.511	3.879	30	40	KHEB	
C=CCSc1nnc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)s1	223545161	QIXDIFZTHKWKQI-UHFFFAOYSA-N	506.631	3.911	30	40	KHEB	
COc1cc(/C=C2/SC(=Nc3cccc(I)c3)NC2=O)ccc1OCC(=O)O	408749933	VDBZDUWOWMBPGE-LZYBPNLTSA-N	510.309	3.655	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C\c1cc(C)n(-c2ccc(C)cc2)c1C	408958089	VBIYEBASSQUKIG-NLOQQICJSA-N	575.666	3.923	30	40	KHEB	
C=CCOc1cccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)c1	408987862	PCHJENAIXMQZBL-GTWFGUSFSA-N	534.634	3.770	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1	409291585	DDGCIFQIYDGNAK-UHFFFAOYSA-N	578.261	3.604	30	40	KHEB	
N#Cc1c(NC(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)N=C2CCCCCN23)sc2c1CCCC2	13128507	CZMGXNOYAHOTKZ-UHFFFAOYSA-N	512.613	3.775	30	40	KHEB	
CC(C)[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(=O)NC[C@@H](CC(=O)O)c1ccccc1	79216712	BLTRAGANRRZXTM-IUWZDPADSA-N	722.876	3.628	30	40	KHEB	biogenic
CC/N=C1\S/C(=C\c2cc(I)c(OCC(=O)O)c(I)c2)C(=O)N1CC	101635823	DNDRHWSDIWUTRS-GSVMOTNGSA-N	586.189	3.671	30	40	KHEB	
CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)cc1	102928886	NCWRNKQBSUXETA-IUKMQXEJSA-N	524.614	3.637	30	40	KHEB	
C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	108984717	QJCHHGLPWZYZGB-IBGZPJMESA-N	531.432	3.674	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1cc(C)n(-c2ccccc2)c1C	408942059	DJXDLJLLBHBVNU-GFGQXTMDSA-N	561.639	3.615	30	40	KHEB	
C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OCC)c(OCC)c2)C(C(=O)OC)=CN=3)cc(OC)c1OCC	408949084	RXMAYQRPHGTEOY-NIXSXDNJSA-N	578.687	3.951	30	40	KHEB	
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1OCC(=O)OC(C)C	409287688	YAZZJAAWWIXTAN-UHFFFAOYSA-N	517.336	3.842	30	40	KHEB	
CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)N2CCOCC2)c(OC)c1	409325610	YSZAJXMZAXMNGW-QGZVFWFLSA-N	557.445	3.801	30	40	KHEB	
COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)NC4=C3C(=O)[C@@]3(Oc5c(Cl)c(OC)cc(OC)c5C3=O)[C@H](C)C4)cc2c1	524729116	DILOWULTTWQWJS-IRSSJNHYSA-N	564.978	3.688	30	40	KHEB	biogenic
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@@H](c1cc(OC)ccc1OC)C(C(=O)OCC)=C(C)N=2	2177446	CNXRZDXQAOJCEG-HDFSHUSISA-N	568.651	3.981	30	40	KHEB	
CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C#N)o3)c(=O)n2[C@@H]1c1ccccc1OC	8399783	IFRAUXIOQAQQQD-KMBIYUNPSA-N	525.586	3.939	30	40	KHEB	
C=CCOc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCCN2CCOCC2)cc1	15952852	OYYUMQNPOFFYMP-NFQMXDRXSA-N	518.610	3.875	30	40	KHEB	
CCCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)Nc2ccccc2OC)n(-c2ccccc2)c1=O	16679563	QISLMOIGTLASFS-NKXKKADHSA-N	511.603	3.838	30	40	KHEB	
Cc1nn(-c2ncnc3[nH]cnc23)c2c1[C@]1(CC(O)=N2)C(=O)N(Cc2ccccc2C#N)c2ccc(F)cc21	101410741	NIFYWYUKJJZCGV-HHHXNRCGSA-N	519.500	3.682	30	40	KHEB	
COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)c(F)c3)C(=O)C(=O)N2CCCN2CCOCC2)c1	102569616	GDKVWSVUGBRGFL-IUKMQXEJSA-N	512.578	3.766	30	40	KHEB	
CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc1OC	102860443	YRIFNPGSKHRTKZ-IUKMQXEJSA-N	502.523	3.882	30	40	KHEB	
C=CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	205811659	YSRAUKONSMVWCX-SFQUDFHCSA-N	542.395	3.913	30	40	KHEB	
C#CCOc1ccc2ccccc2c1/C=c1\sc2n(c1=O)[C@H](c1ccc(OC)cc1OC)C(C(=O)OCC)=C(C)N=2	408927080	OMNBSKKJNUGUEI-LAUBZIAYSA-N	568.651	3.981	30	40	KHEB	
C=CCc1cc(/C=N/N[C@@H](O)COc2ccc([C@@H]3NC(=O)NC(C)=C3C(=O)OC)cc2OCC)cc(OCC)c1OCC	408948550	KRDWGXQNHJKUCP-NCTHQFDSSA-N	596.681	3.733	30	40	KHEB	
CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cccc(OC)c3OCC#N)c(=O)n2[C@@H]1c1ccc(OC)cc1	408990040	VZXDOYKAOHLUEC-YMWOEAMWSA-N	581.650	3.855	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCC(=O)N2CCOCC2)c([N+](=O)[O-])c1	409327443	UBQOXGSAOKDDTE-UHFFFAOYSA-N	602.442	3.538	30	40	KHEB	
CCOc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409400845	BCTIGVRBHFSBPR-UHFFFAOYSA-N	512.566	3.582	30	40	KHEB	
NC(=O)C(=NNc1ccc(Br)cc1)C1=NC(=O)/C(=N/Nc2ccc(Br)cc2)S1	409415735	QOHBIRVBUCXCAH-VLIYBTCBSA-N	524.198	3.562	30	40	KHEB	
C=Cc1c2[nH]c(c1C)/C=C1\N=C(C3=C4N[C@@H](/C=c5\[nH]/c(c(C)c5CC)=C\2)C(C)=C4C(=O)[C@@H]3C(=O)OC)[C@@H](CCC(=O)O)[C@@H]1C	575431834	VMDQYAQXFRPDCQ-QNNXSCPYSA-N	594.712	3.615	30	40	KHEB	
COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	2775648	LYDPXWCCFYEIMS-CRICUBBOSA-N	506.511	3.875	30	40	KHEB	
CCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC	20264053	ULDAMJJBHLCUFS-QHCPKHFHSA-N	500.617	3.846	30	40	KHEB	
C=CCn1c(SCC(=O)Nc2ccccc2C(C)C)nnc1[C@H](CO)NC(=O)c1ccc(OC)cc1	35199197	WEEVTKXPQZKFNU-QFIPXVFZSA-N	509.632	3.790	30	40	KHEB	
CCCCOc1cccc(N2/C(=N\C(=O)Cc3ccc(OC)c(OC)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101310568	VZDZLOJQAIZGGR-JWASRMDHSA-N	518.657	3.727	30	40	KHEB	
COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O	102884247	LRWUKDOIEZNQCY-MOBKVPTQSA-N	553.365	3.951	30	40	KHEB	
CSCC[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N	102910705	XXJAWURHMFMIHM-SFHVURJKSA-N	525.370	3.807	30	40	KHEB	
CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(N/N=C(/C#N)C(=O)Nc2ccccn2)cc1	102949479	NMNKQIUFGMFEDE-VEILYXNESA-N	543.403	3.974	30	40	KHEB	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Br)[C@H](OC(C)=O)C[C@@]21C	118922279	LSAUHPWMVLZJFA-DCOGFLBUSA-N	565.457	3.788	30	40	KHEB	
CCOC(=O)c1ccc(COc2ccc(/C=N\N[C@@H](O)COc3ccc([C@@H]4NC(=O)NC(C)=C4C(=O)OC)cc3OCC)cc2OC)cc1	408937875	ACIPRGXEBRQANV-ITVYIQHWSA-N	676.723	3.971	30	40	KHEB	
CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N/N=C\c1ccc(OCc2ccc(C#N)cc2)c(OC)c1	408947325	JACDLCITKLZKII-PMLJROQNSA-N	629.670	3.666	30	40	KHEB	
CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N/N=C/c1ccc(OCc2ccc3c(c2)OCO3)c(OC)c1	408951282	MZJYXAQTFJJYCN-NKKJQDBJSA-N	648.669	3.523	30	40	KHEB	
C#CCOc1c(/C=c2\sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OCC)=C(c2ccccc2)N=3)cccc1OC	408980545	FMVNTJFSPABXGO-ZUXOAJPSSA-N	610.688	3.973	30	40	KHEB	
C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O	408996523	PUPJCQSPHLULSE-KZVLXBEFSA-N	504.608	3.631	30	40	KHEB	
COC(=O)COc1cc(N(C)C)ccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O	1531109878	XHJPMKSFWOWWDM-ZMFRSBBQSA-N	515.408	3.957	30	40	KHEB	
COC(=O)c1ccc(/C=N/n2c(N)c(C(=O)NCCc3ccc(OC)cc3)c3nc4ccccc4nc32)cc1	2251082	PATOPHYNGKBANH-VTNSRFBWSA-N	522.565	3.817	30	40	KHEB	
COc1ccc(CC(=O)/N=C2/S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(Cl)c(Cl)c2)cc1OC	32507388	NIGFEWKBIMVQOX-BFNGYNHWSA-N	515.440	3.855	30	40	KHEB	
C=CCOc1cccc(/C=c2/sc3n(c2=O)[C@H](c2cc(OC)ccc2OC)C(C(=O)N(CC)CC)=C(C)N=3)c1	409099774	LOAAABWMRZIVOU-ABBNRAPFSA-N	547.677	3.686	30	40	KHEB	
CCOC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C	9175358	LVXHTEWBLICHAL-HSZRJFAPSA-N	517.538	3.768	30	40	KHEB	
COc1cc(/C=C2/S/C(=N\C(C)=O)NC2=O)cc(I)c1OCc1ccccc1	96234519	GKFSCVBFPKWJSS-LICLKQGHSA-N	508.337	3.985	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	101311120	ZHQFPVZHHZHJTI-HZOQXCJJSA-N	542.001	3.875	30	40	KHEB	
CC(C)(C)OC(=O)NCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	101316194	SKYSGNFERZMRNJ-HKKHXYRBSA-N	552.900	3.619	30	40	KHEB	
CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2c(C)nc3ccccn23)[C@H]1c1cc(OC)c(OC)c(OC)c1	102519893	JBWPYCHMJUKNMS-KQAPWQHSSA-N	536.629	3.822	30	40	KHEB	
COc1cc(/C=N/n2c(-c3ccc(F)cc3)cs/c2=N\C[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	102960876	UZRWCYGDAAPFRN-QZRYTFJKSA-N	554.644	3.564	30	40	KHEB	
O=C(Oc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1)c1ccc([N+](=O)[O-])cc1	408724153	GNBUQNGIMDGWTN-YZSQISJMSA-N	502.535	3.645	30	40	KHEB	
C#CCOc1c(I)cc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1OC	409017226	FGKAJAPUPRZUJU-CJLVFECKSA-N	617.465	3.697	30	40	KHEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(I)c1OCc1ccc(C(=O)O)cc1	409349359	QDOSCJQGGMEOBE-UHFFFAOYSA-N	571.327	3.875	30	40	KHEB	
O=C(COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br)N1CCOCC1	409402704	IWGAVBDYYNDFDD-UHFFFAOYSA-N	547.409	3.946	30	40	KHEB	
CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC(=O)O)c([N+](=O)[O-])c1	1531269148	QHLZPHVMZIDJAU-FOKLQQMPSA-N	503.309	3.755	30	40	KHEB