smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C)c1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4823666	NKFFNKHCDRUIAF-RZFLPCETSA-N	443.518	1.854	30	40	IDEB	
C[C@@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(S(=O)(=O)c2cccnc2)CC1	31788063	NGSGAKSEHQXIHJ-AWEZNQCLSA-N	433.921	1.940	30	40	IDEB	
COC(=O)Cn1c(=O)c2c(n(Cc3ccccc3)c1=O)N/C(=C\c1ccc(OC)cc1)C2=O	33437770	CBWYXPHIRXGCOM-PDGQHHTCSA-N	447.447	1.889	30	40	IDEB	
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)[C@H](C(=O)OCC)[N+](=O)[O-])C(=O)OCC	4984008	RGYGXQLROZFRIG-SUMWQHHRSA-N	439.417	1.840	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccccc31)n2Cc1ccc(Cl)cc1	8934178	FZBILWJOYKIWCO-UHFFFAOYSA-N	449.858	1.893	30	40	IDEB	
CN1C(=O)C(=Cc2ccc(OCC#N)c(I)c2)C(=O)N(C)C1=S	59139492	XBBWLDGOHSDTMZ-UHFFFAOYSA-N	441.250	1.792	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	20888887	QZTZLXWYEOEUTM-IEBWSBKVSA-N	438.546	1.395	30	40	IDEB	
CN(C)C(=O)[C@H]1CC[C@@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)O1	95460652	ODSXJELJMYTQPI-MAUKXSAKSA-N	441.488	1.775	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316443	LXMDAINMXWRSPQ-FCHHKWKESA-N	440.499	1.267	30	40	IDEB	
N#CCCN(CCN1CCOCC1)CC(=O)Nc1cccc(I)c1	96981460	CCRXIEAPDNGVPK-UHFFFAOYSA-N	442.301	1.778	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101307299	QZPYZLQZULEYHY-QGIPTTQPSA-N	448.906	1.051	30	40	IDEB	
COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1OS(C)(=O)=O	225296701	GCBMNZQVAJJLDU-MFKMUULPSA-N	431.854	1.178	30	40	IDEB	
CN(C)c1ccc(S(=O)(=O)O[C@@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H]2[C@H]2COC(C)(C)O2)cc1	4823665	NKFFNKHCDRUIAF-SFFUCWETSA-N	443.518	1.854	30	40	IDEB	
CC(=O)Nc1ccc([C@@H](O)/C(=N\NC(=N)N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5398794	XFCJYQDSCMANJX-WZJLVRHISA-N	438.404	1.123	30	40	IDEB	
N#CCCN(C(=O)COC(=O)c1ccccc1NCCO)c1ccc2c(c1)OCCO2	9157819	JLBYSFSYFJJAIR-UHFFFAOYSA-N	425.441	1.966	30	40	IDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c(OC)c1	9425228	ULTRYTGKLAKRKR-ZMOGYAJESA-N	448.483	1.945	30	40	IDEB	
N#Cc1ccc(N2CCC3(CC2)O[C@H](C(=O)NCc2cccnc2)Cn2ccnc23)nc1	96243833	LPEULEARNQXYTQ-IBGZPJMESA-N	429.484	1.756	30	40	IDEB	
COC(=O)C1=C(C)N/C(=C/c2ccc(CNC(=O)C(=O)Nc3ccc(F)cc3)o2)C1=O	409183615	COUMJPAVMHODMT-CXUHLZMHSA-N	427.388	1.634	30	40	IDEB	
CCN(CCC#N)C(=O)CN1CCCC2(CCCN(CC(=O)N(CC)CCC#N)C2)C1	517629264	ZHJLHRNBWKNFMX-UHFFFAOYSA-N	430.597	1.689	30	40	IDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	9695165	ONIUWGGWBLEMQX-JOCHJYFZSA-N	426.425	1.215	30	40	IDEB	
CN(C)C(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1	22967412	HWNOPKXEWSULAE-IBGZPJMESA-N	442.497	1.061	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(-c2ccccc2)c2c1CCC2	20650756	JMUVKIBLHRFBCC-UHFFFAOYSA-N	445.523	1.616	30	40	IDEB	
COC(=O)c1ccccc1NC(=O)C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71283092	IKDKORSJCKLATI-CNPYVQQSSA-N	427.848	1.933	30	40	IDEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC	4016883	ABNYMCRMPVKLKV-KGENOOAVSA-N	429.481	1.008	30	40	IDEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(=O)OC)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@@]1(C)O	9288429	UZXMHGRJFLKSAR-PABYOWBDSA-N	430.453	1.971	30	40	IDEB	
COc1cccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	13556679	COWITFFQWCTXCF-FXDIGPMBSA-N	426.516	1.547	30	40	IDEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1	13149260	CTCHMVMGMDXOJI-SXKPWUIASA-N	428.510	1.849	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	8995634	PTCKZDIUMDEPJO-NXCCOKBWSA-N	426.516	1.484	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1cccnc1	9637176	UDODYTDWXZGNIB-UHFFFAOYSA-N	425.474	1.268	30	40	IDEB	
CN(C)C(=O)CN1C(=O)[C@H]2CC/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@@H]2C1=O	100671609	DTYUAJBTVHJMOI-HVHPIKSNSA-N	432.393	1.144	30	40	IDEB	
COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1	1888928784	CJHMSGGBKIQWIQ-HDICACEKSA-N	442.479	1.716	30	40	IDEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCC2	5956388	AAFKCAQQVXSMPT-CJSSEVFESA-N	448.928	1.871	30	40	IDEB	
COc1cc2c(cc1OC)Cn1c(N/C(=N/C(C)=O)NC(C)=O)nc(OC(C)=O)c1C2	9356329	PKUUCUHTOQMESO-UHFFFAOYSA-N	429.433	1.229	30	40	IDEB	
Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	9466895	BXYIWWXNAJPEHW-INIZCTEOSA-N	449.510	1.506	30	40	IDEB	
CCn1c(=O)c(C(=O)COc2ccc(C#N)cc2OC)c(N)n(Cc2ccccc2)c1=O	12778695	SXWOUMZCBPZDBR-UHFFFAOYSA-N	434.452	1.802	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCCS(=O)(=O)N1CCc2ccccc21	48253094	DVVMMSSBHJKKSF-UHFFFAOYSA-N	428.514	1.305	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	102744508	QEFFXRFALPEOCO-YDJIHCHBSA-N	441.459	1.983	30	40	IDEB	
C#CCNC(=O)COC(=O)c1ccc(OS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	13159144	RDJNMGAUAIYQCM-UHFFFAOYSA-N	432.410	1.577	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	13135782	BDHNMUGIIQKEOJ-YPWSZFOLSA-N	426.516	1.200	30	40	IDEB	
COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1	33395395	HQLPJHUZNFIAEM-STZFKDTASA-N	429.481	1.008	30	40	IDEB	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	12738429	LBSCPTSTVGICLX-IYBDPMFKSA-N	426.564	1.087	30	40	IDEB	
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	36408717	IZGQHQQBAFMLFS-UHFFFAOYSA-N	442.497	1.274	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102751054	UEVDJUWWDZUGPY-WOOAAIBNSA-N	425.489	1.186	30	40	IDEB	
COC(=O)/C(=N/O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	102917457	QHBVVISEHPGMQR-SBGWBMIRSA-N	448.413	1.867	30	40	IDEB	
C#CCn1/c(=N\C(=O)C2CCN(S(C)(=O)=O)CC2)sc2cc3c(cc21)OCCO3	101132814	QMPTWAQKSMEKEH-FMQUCBEESA-N	435.527	1.206	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc(N2CC(=O)N(Cc3ccccc3)C2=O)c(OCC#N)c1	12390784	FMEQXPUKQKMLFK-UHFFFAOYSA-N	428.470	1.808	30	40	IDEB	
O=[N+]([O-])c1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1N1CCOCC1	13166695	UKNYWOFIAGLUTJ-WSDLNYQXSA-N	431.428	1.643	30	40	IDEB	
C/C(=N\OCC(=O)O[C@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2	12854313	LZJPWKQUPMIMHG-LFWZTCNZSA-N	427.413	1.825	30	40	IDEB	
C=CCNC(=O)CN1CCN(c2ccc(S(=O)(=O)N(CC)CC)cc2[N+](=O)[O-])CC1	23823375	RVPVGIRANDBJMI-UHFFFAOYSA-N	439.538	1.050	30	40	IDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)cc1	32781150	DCLWSLIEEBRKSG-UHFFFAOYSA-N	426.498	1.935	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc1	12882728	YSZJKTQRCNOGKF-BXBKELKXSA-N	427.409	1.640	30	40	IDEB	biogenic
C=CCSc1ccccc1NC(=O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1	58268885	GDLHFHKKOWFGLV-UHFFFAOYSA-N	439.607	1.606	30	40	IDEB	
O=C1C(=O)N(Cc2ccccc2)[C@@]23C1=C(c1ccccc1)O[C@]2(O)c1ccccc1C3(O)O	3627352	QYXKKWIIRIZBET-AOYPEHQESA-N	441.439	1.775	30	40	IDEB	
O=C1Nc2ccccc2/C1=N\Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	9580971	DSZOWGKWPWDCCU-UHFFFAOYSA-N	431.430	1.384	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	11505038	BFIGZVOKPZJLPM-JXMROGBWSA-N	436.530	1.689	30	40	IDEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(OCC(N)=O)cc2)o1	16735256	BSQPDERGGIOAFT-HXUWFJFHSA-N	441.484	1.982	30	40	IDEB	
C/C(=N\NC(=S)NCCN1CCOCC1)c1ccc(OCC(=O)N2CCCC2)cc1	25778096	BJAIVKANTUGEKZ-HAVVHWLPSA-N	433.578	1.208	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504761	QSNPGYLBCDUNGQ-RYQOADHGSA-N	439.559	1.808	30	40	IDEB	
CC(C)(C#N)C(=O)OCC(=O)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	36392970	SMLZYHFMWFSRNN-UHFFFAOYSA-N	429.882	1.392	30	40	IDEB	
CNC(=O)c1ccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc1	71284860	VMLIYLJAHRWZFP-IMQYADFFSA-N	426.864	1.506	30	40	IDEB	
CN(C)C(=O)[C@H]1CN(C(=O)c2cccc(CC#N)c2)CCN1C(=O)c1cccc(CC#N)c1	83843993	FXFNCXYUWFDPGM-JOCHJYFZSA-N	443.507	1.874	30	40	IDEB	
COC(=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-]	409409708	WNMXERCSSWJBPK-VUKUWZNJSA-N	433.804	1.941	30	40	IDEB	
Brc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	15011532	MSHAGUHSCXJYNG-DEDYPNTBSA-N	448.325	1.753	30	40	IDEB	
Cc1cccn2c(=O)c(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(NCCO)nc12	102942962	KLDGJEIKGRUIQL-KEBDBYFISA-N	427.377	1.670	30	40	IDEB	
CCOC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409408391	QGZDMBASKDPJJZ-KODHJQJWSA-N	428.441	1.787	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3ccc(C#N)c(Cl)c3)c2c1	3395475	HZQPPHCTOZRXFN-UHFFFAOYSA-N	434.865	1.274	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1	13733094	VHSBEQFMRRVOFX-LJQANCHMSA-N	426.473	1.987	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)CN3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20622816	DPZJYSHQTMMGRZ-UHFFFAOYSA-N	441.576	1.909	30	40	IDEB	
COc1ccccc1CN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9488644	JDLUBAPAJFFQFJ-WANPKNOUSA-N	426.516	1.547	30	40	IDEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)O	409407756	OCQRWXDBIUUPEA-MWDDYTRKSA-N	429.385	1.598	30	40	IDEB	
O=[N+]([O-])c1ccc(S(=O)(=O)OCCOS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	1705369	UJHNMJVBMNBRLG-UHFFFAOYSA-N	432.388	1.614	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c1	8791135	XQULUMHMUYSFDM-APZMTDQGSA-N	427.409	1.640	30	40	IDEB	biogenic
COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)ccc1O	15022657	JYXGQVNGBCCNER-LJQANCHMSA-N	430.432	1.700	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313842	XKCKSHGHSBFFOD-APPTVTTBSA-N	436.870	1.182	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)NCCN(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294025	MWVUXEMFSKTDKR-HNNXBMFYSA-N	428.566	1.980	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O	9702009	YLEUVULXVJQOFN-AWEZNQCLSA-N	442.468	1.816	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)CC4(CCCCC4)C3=O)CC2)cc1	23702697	FUUJIZIUCSJHAR-UHFFFAOYSA-N	430.530	1.531	30	40	IDEB	
C=CCS(=O)(=O)N1CCC[C@@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3	19016125	YKERKOOMLYAABT-LJQANCHMSA-N	447.561	1.625	30	40	IDEB	
COC(=O)c1cccn2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc12	32892713	HNZJMBPOBPWRIT-UHFFFAOYSA-N	439.497	1.499	30	40	IDEB	
CC(=O)Nc1ccc(/C=c2\s/c(=C(/C#N)C(N)=O)n(-c3cc(C)ccc3C)c2=O)cc1	96793728	VJLAVLDKSLTZAW-GMPIKUQYSA-N	432.505	1.463	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C	100432212	NQJBWKLNWSXJTP-FJPNIYADSA-N	441.503	1.693	30	40	IDEB	
C#CCn1/c(=N\C(=O)Cn2c(=O)oc3ccccc32)sc2cc(S(C)(=O)=O)ccc21	100875965	RWVRGUGFQCDOFM-XUTLUUPISA-N	441.490	1.775	30	40	IDEB	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1cccc([N+](=O)[O-])c1	104292361	OCLVLAOKHQSPDZ-KSJDGYIASA-N	447.864	1.673	30	40	IDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9487744	JJEVRHORUMNGOE-SFJAUFLASA-N	439.559	1.999	30	40	IDEB	
Cc1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	20592250	KCVMAMCOAZTJEZ-INIZCTEOSA-N	441.532	1.057	30	40	IDEB	
Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)Nc2sc3c(c2C#N)CCC3)N(C)S(=O)(=O)N1	57730636	MHCLTZPUNAWZPT-LSDHHAIUSA-N	434.547	1.369	30	40	IDEB	
COc1cccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)c1	2436906	VXDPKWWTKCHLHG-GGQBFWCMSA-N	447.516	1.269	30	40	IDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1OC	8809377	GZMDBMPRLAODRV-FSJBWODESA-N	434.456	1.935	30	40	IDEB	
CN(CCC#N)C(=O)CSc1nnc(COc2cccc(Br)c2)n1N	13039702	UEOYRAUFEDANEE-UHFFFAOYSA-N	425.312	1.798	30	40	IDEB	
N#Cc1ncn(CN2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)n1	97134801	NAENFJDHFHWUOH-UHFFFAOYSA-N	445.730	1.530	30	40	IDEB	
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309033	RTKAOJZNTVZDBD-MNGLYYNBSA-N	426.516	1.942	30	40	IDEB	
COc1ccccc1[C@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCN1CCOCC1	102752227	QDQNHQGJYTWSKU-NHFXJNLRSA-N	440.500	1.789	30	40	IDEB	
C=CCNC(=O)COC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1	3319105	FDEMUQFAPTZOMS-UHFFFAOYSA-N	432.454	1.718	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	9486897	FMOFFZDCCFYMKY-YHCMSDNUSA-N	432.907	1.038	30	40	IDEB	
Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C	10003328	MQRJQLCMGPILDZ-UHFFFAOYSA-N	429.440	1.250	30	40	IDEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)NCc2ccc(CN3CCOCC3)cc2)cc1	40131304	ZJOSRIUSKAXUMZ-UHFFFAOYSA-N	427.526	1.622	30	40	IDEB	
CCOC(=O)C/N=C(\O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O	56949826	VPUXKBHMSIDQAP-UHFFFAOYSA-N	429.473	1.860	30	40	IDEB	
Cc1cc(C)n(-c2cc(N3C[C@@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncn2)n1	2086896609	BYOINPQHWJVTJT-RTBURBONSA-N	449.540	1.908	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	32634890	IPWLPJMYFQDYCL-FUGRWSRWSA-N	425.532	1.813	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2cccc(O)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102866188	HDVHUKKLECSASX-SELCWUDQSA-N	428.397	1.731	30	40	IDEB	
C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12747931	RLWUKZQMMANSPW-CYBMUJFWSA-N	447.542	1.052	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc([C@]3(C)NC(=O)NC3=O)c2)c1	36398530	WGJHPMIAYIZJBF-FQEVSTJZSA-N	428.470	1.458	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304402	NECIIQLUPSEUSX-ZQXLEQPTSA-N	428.488	1.170	30	40	IDEB	
COC(=O)/C(=N\O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	104290938	QHBVVISEHPGMQR-UEMQISARSA-N	448.413	1.867	30	40	IDEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1I	408547805	AAAFHLSCYYWZJV-XYOKQWHBSA-N	442.209	1.922	30	40	IDEB	
COc1cc(Br)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(N)=O	409408958	ZYBJWZASQYAWDD-VUKUWZNJSA-N	448.273	1.463	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NCc2ccccc2CN2CCOCC2)c1	21935361	VWNUNCWMZTVYCP-UHFFFAOYSA-N	429.542	1.913	30	40	IDEB	
COC(=O)CN(CC#N)CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1	72308125	TUMLRFKBJNIYBJ-HOTGVXAUSA-N	436.534	1.290	30	40	IDEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409404117	CDOMUGDDXZGULT-ZMPPFODHSA-N	443.412	1.986	30	40	IDEB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569985888	JBVVDXJXIDYDMF-QDNYALFOSA-N	446.540	1.688	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1	102857023	PBOKUHSHROIFIQ-QOJBNDRUSA-N	436.468	1.990	30	40	IDEB	
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)COP(=O)(O)O	118912529	JDOZJEUDSLGTLU-IJKQGUKSSA-N	440.429	1.675	30	40	IDEB	
Cc1c(N/N=C2\C(=O)N=C(O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	2186680	ARORINKRLJYKNT-XIEYBQDHSA-N	432.440	1.735	30	40	IDEB	
CC(=O)N(C)c1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	4179665	VERJMCPVMCGAIU-XLNRJJMWSA-N	439.457	1.836	30	40	IDEB	
O=C(CCN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14084228	KMSZDUREYLGHJE-UHFFFAOYSA-N	442.497	1.911	30	40	IDEB	
COc1cc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	17144433	VJIDWXILYBQEJZ-QGZVFWFLSA-N	427.457	1.674	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)NCC(=O)OCC(=O)Nc1cc([N+](=O)[O-])ccc1F	9284135	OJQUUUUQMWMTMK-UHFFFAOYSA-N	436.377	1.066	30	40	IDEB	
C=CCN(CC=C)C(=O)COC(=O)CCCNS(=O)(=O)c1ccc2c(c1)OCCO2	36252321	NIVOKWZTDVOHOR-UHFFFAOYSA-N	438.502	1.260	30	40	IDEB	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	168568193	BBWKTKLCLZHSJW-QMFSVNIWSA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1	9463254	XIHNPLBSSWHKTP-SFHVURJKSA-N	428.397	1.888	30	40	IDEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc3c(c2)OCO3)CC1	36265319	HBHYYUSKFJITMM-UDWIEESQSA-N	447.473	1.706	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1	72190859	QFIJQGHDPUTEDB-HNNXBMFYSA-N	445.545	1.915	30	40	IDEB	
O=C(C[C@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-]	8782887	POHAJHWOMPUEBF-CQSZACIVSA-N	439.409	1.722	30	40	IDEB	
N#Cc1cccc(S(=O)(=O)NC2CCC(NS(=O)(=O)c3cccc(C#N)c3)CC2)c1	16093190	FOPPKUOMPXZRGF-UHFFFAOYSA-N	444.538	1.998	30	40	IDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311643	UEKNSWRPECIZKE-LWPKIGSASA-N	437.312	1.836	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	102739212	OCFUBTKEFHFCFR-NHFXJNLRSA-N	439.516	1.576	30	40	IDEB	
CN(Cc1ccc(C#N)cc1)c1nnc([C@@H]2CCS(=O)(=O)C2)n1CCNC(=O)C1CC1	1517104784	AOFAIIAHQFZBNP-GOSISDBHSA-N	442.545	1.214	30	40	IDEB	
Cn1c(=O)c2c(SCC(=O)Nc3ccc(C#N)cc3)nc(C(C)(C)C)nc2n(C)c1=O	15280830	JOVBZZBELGGQPH-UHFFFAOYSA-N	438.513	1.927	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32634449	JGTIZASVYKTXEO-NWCBFNCISA-N	443.522	1.952	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNC(=O)c2ccccc2)CC1	12875266	RIMKNBIPHXEUTD-UHFFFAOYSA-N	426.498	1.211	30	40	IDEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C	13382184	QLASWBIWAKJUKD-IPXWDVIBSA-N	440.504	1.710	30	40	IDEB	
CCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9291865	RTKAOJZNTVZDBD-NOJWBWKLSA-N	426.516	1.942	30	40	IDEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326678	AJYLKOQJYUQWLQ-HXOBKFHXSA-N	426.517	1.236	30	40	IDEB	
C[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)N1C(=O)[C@H]2CCCC[C@@H]2C1=O	95351755	STKDSWFBBTZVKY-CQDKDKBSSA-N	428.401	1.512	30	40	IDEB	
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O	100989008	MNSXDJKNANGPME-ZXFNSSOYSA-N	447.516	1.194	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245230228	NQJBWKLNWSXJTP-TTYPXMTQSA-N	441.503	1.693	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	9487093	XHYLTWBZFWJZAV-VVVDRPLUSA-N	426.516	1.484	30	40	IDEB	
NC(=O)CC[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)O	13556729	HIXCLYZMFJEMTD-CIKBWMHTSA-N	430.438	1.578	30	40	IDEB	
C=CCNC(=S)N1CCN(c2nc3cc4c(cc3c(=O)n2CC=C)OCCO4)CC1	28558730	OYKVKSHFJHMLQT-UHFFFAOYSA-N	427.530	1.536	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C)c1ccc(Cl)cc1	9144885	HJEOVDMLCXSZDO-ZIFAQYRBSA-N	448.911	1.699	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9293784	GKSYOPDGVJHWHC-FCXKHPDRSA-N	428.488	1.170	30	40	IDEB	
COCCn1cnc2c1c(=O)n(CC(=O)NC1(C#N)CCCCCC1)c(=O)n2CC(C)C	12576961	HMMJPPAHLIQKBR-UHFFFAOYSA-N	444.536	1.395	30	40	IDEB	
C=CCN1C(=O)C(=O)N(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)C1=O	9125869	ZIALPFZFYCGHJE-UHFFFAOYSA-N	426.351	1.079	30	40	IDEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	13726581	ZMLYMBPMRXBEPY-LJQANCHMSA-N	440.500	1.963	30	40	IDEB	
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)/N=C(\O)NN3CCCCCC3)cc2)no1	537804	ZKUDBRCEOBOWLF-UHFFFAOYSA-N	449.533	1.939	30	40	IDEB	world
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	4039079	BQSAKGGSQDRDBJ-OAQYLSRUSA-N	447.495	1.948	30	40	IDEB	
CC(C)OC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12	34254307	CHJWNHFNKBOQQK-JJDSTIRJSA-N	428.876	1.362	30	40	IDEB	
Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)N(C)S(=O)(=O)N1	57730650	MHCLTZPUNAWZPT-GJZGRUSLSA-N	434.547	1.369	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	103729844	JYZYYGUCDGBFJQ-TWPXGBDXSA-N	440.499	1.314	30	40	IDEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(=O)OC	409405519	HMOOOYRFPJUNDO-DSIZOQBWSA-N	443.412	1.686	30	40	IDEB	
O=C(O)CCCCCNC(=O)C[C@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	15057050	MRYBHUGRTHOSSG-CYBMUJFWSA-N	431.474	1.082	30	40	IDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1	20649586	RDGQDPQCNOPCAY-UHFFFAOYSA-N	447.539	1.910	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c([N+](=O)[O-])c1	22058236	WCKFIJPHKPHMMN-VGOFMYFVSA-N	446.375	1.442	30	40	IDEB	in-vitro
Cc1nnc2c(N3CCC(OCC#CCN4CCN(c5ccccn5)CC4)CC3)nccn12	1889214625	YPQBKVGTSOCPMD-UHFFFAOYSA-N	446.559	1.639	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	13135620	MVVZHBNGUZMTNL-HTZASDLASA-N	426.560	1.999	30	40	IDEB	
C=CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2C[C@H]2CCCO2)CC1	19551221	NLWGZBMHPQBXQU-NQIIRXRSSA-N	428.537	1.762	30	40	IDEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1	103056641	CTCHMVMGMDXOJI-UPPUFSLMSA-N	428.510	1.849	30	40	IDEB	
COc1cc(OC)c([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1OC	17144435	VJIDWXILYBQEJZ-KRWDZBQOSA-N	427.457	1.674	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1NC(C)=O	102967443	RBCLSYRDYAVQGI-XDWAVFMPSA-N	445.509	1.630	30	40	IDEB	biogenic
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	100430867	WQUPTLSJHYAABH-YBZAYSDLSA-N	427.545	1.831	30	40	IDEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCC2	5956390	AAFKCAQQVXSMPT-VRCPBSEVSA-N	448.928	1.871	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1	12421049	DXEZODXGWHDJJY-UHFFFAOYSA-N	433.534	1.988	30	40	IDEB	
Cn1c(=O)c2ccc(C(=O)N(Cc3ccc(C#N)cc3)CC(F)(F)F)nc2n(C)c1=O	40152015	LZVAZDGVIXXAEH-UHFFFAOYSA-N	431.374	1.709	30	40	IDEB	
Cc1nnsc1C(=O)N1CCC(CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)CC1	43942225	HGKOYXZRICZQAO-UHFFFAOYSA-N	446.920	1.979	30	40	IDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1	585293555	ITHXRKVOMVBOLO-CQSZACIVSA-N	428.522	1.357	30	40	IDEB	
O=C(C[C@@H]1S/C(=N/N2C(=O)c3ccccc3C2=O)NC1=O)Nc1ccccc1[N+](=O)[O-]	8782886	POHAJHWOMPUEBF-AWEZNQCLSA-N	439.409	1.722	30	40	IDEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)cc1	9507413	ZXNOJEDSQZFHJL-UHFFFAOYSA-N	426.454	1.824	30	40	IDEB	
C#CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC	19635286	KEEJSKXZMOCNQU-UHFFFAOYSA-N	442.234	1.226	30	40	IDEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2C[C@H]2CCCO2)CC1	20140807	MFXJKIRQUYUNDE-NQIIRXRSSA-N	428.537	1.762	30	40	IDEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	229758556	CDZUQIFWCXAIFB-KMONWVKVSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1	5360506	CIAJMIKOQVSIKU-ZVHZXABRSA-N	431.500	1.994	30	40	IDEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(C)c12	8764510	QWFWKYDIYVBCSZ-HZPDHXFCSA-N	435.498	1.181	30	40	IDEB	biogenic
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	101315147	SGPHIPYGTFXGFZ-NMYYYKRWSA-N	436.870	1.182	30	40	IDEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	8994792	HWZDHWODRQMPTN-NOJWBWKLSA-N	425.532	1.609	30	40	IDEB	
Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(C2CCCCC2)c1C	12768982	CYAQEDSIVQTYLO-UHFFFAOYSA-N	437.504	1.868	30	40	IDEB	
C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	19015624	NKPLDRRJRPSQAH-GOSISDBHSA-N	432.484	1.489	30	40	IDEB	
C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20647314	NKNILSVECYOEOI-MRXNPFEDSA-N	433.512	1.255	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1	10473810	VOQXOAGRIUNUMS-UHFFFAOYSA-N	440.518	1.298	30	40	IDEB	
C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@H]2SC1(C)C)C(=O)ON1C(=O)CCC1=O	97957074	BCVGOHHCANHHST-WQFPPAFTSA-N	431.470	1.147	30	40	IDEB	
C#CCn1/c(=N/C(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)sc2c(OC)ccc(OC)c21	101125518	KCQFSZWXBKXNRQ-YSGBTYPNSA-N	437.543	1.452	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)NN3CCOCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294991	XMJZCJGTROSNJU-OAHLLOKOSA-N	442.549	1.665	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC	12847677	CGEFJJNAMAIQCD-UHFFFAOYSA-N	428.489	1.954	30	40	IDEB	
COc1cccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	102664060	COWITFFQWCTXCF-MNGLYYNBSA-N	426.516	1.547	30	40	IDEB	
O=C(O)CCCCCNC(=O)C[C@@H]1S/C(=N/N=C2\C(=O)Nc3ccccc32)NC1=O	15057047	MRYBHUGRTHOSSG-ZDUSSCGKSA-N	431.474	1.082	30	40	IDEB	
S=C(NC[C@@H]1CCCO1)N/N=C/c1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1	20932840	YJKRMIVPFOFVHS-GUPQGCQMSA-N	448.618	1.641	30	40	IDEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NCc1ccccc1	71782977	PWNMKXZTEXGGMG-KKFDQILXSA-N	449.525	1.975	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101259346	BDHNMUGIIQKEOJ-FXDIGPMBSA-N	426.516	1.200	30	40	IDEB	
N#Cc1cc2c(nc1N1CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC1)CCOC2	1888890429	JIMJZZOTOQUKBS-UHFFFAOYSA-N	430.394	1.809	30	40	IDEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1	40267202	TYDYSNDOISDVDV-LIRRHRJNSA-N	432.502	1.001	30	40	IDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)N2)cc1OC	71279367	ZZOOVCASEJBPHW-GQLBNTDBSA-N	431.399	1.789	30	40	IDEB	
O=[N+]([O-])c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	12580098	HRWFKAALVGWHBA-LDADJPATSA-N	435.418	1.970	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2ccccc2S(C)(=O)=O)sc2cc(S(C)(=O)=O)ccc21	101041745	UAENOWCXKUXSSX-VXPUYCOJSA-N	448.547	1.884	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	102736578	FOHOJFNURZHUIY-NHFXJNLRSA-N	439.516	1.576	30	40	IDEB	
Cc1c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)sc2nc[nH]c(=O)c12	9463437	XBNVSHBJFBJKSD-UHFFFAOYSA-N	443.510	1.311	30	40	IDEB	
COC(=O)c1cccc(C#Cc2cccc(NC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)c2)c1	48333899	QERBJQZBMPHALP-OUKQBFOZSA-N	443.459	1.922	30	40	IDEB	
C=CCN([C@@H]1CS(=O)(=O)C[C@@H]1NC(=O)OCC)S(=O)(=O)c1ccc(C)c(C)c1	575421533	JWJUTULXWFFMQL-DLBZAZTESA-N	430.548	1.392	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccccc31)n2CCc1ccccc1	8660753	VZHRKRGZIOACNW-UHFFFAOYSA-N	429.440	1.434	30	40	IDEB	
C=CCn1c(N2CCN(S(=O)(=O)CCCC)CC2)nc2cc3c(cc2c1=O)OCCO3	28556100	WZLSAFWWJDQNDZ-UHFFFAOYSA-N	448.545	1.606	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312225	FAROFEPFIBSAFW-CGDQWCRFSA-N	447.332	1.915	30	40	IDEB	
COc1cccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	102585331	COWITFFQWCTXCF-JSKCELRFSA-N	426.516	1.547	30	40	IDEB	
NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1cccc([N+](=O)[O-])c1	17211914	OCLVLAOKHQSPDZ-LJGKHRNASA-N	447.864	1.673	30	40	IDEB	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1	1712414	FOQGPMGPNUYCOK-ROUUACIJSA-N	430.500	1.136	30	40	IDEB	
Brc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)o1	8766967	NGKBSUHGCUUTIK-WOJGMQOQSA-N	438.286	1.346	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	9127353	ULXSZJDPGIJQQU-UHFFFAOYSA-N	425.919	1.907	30	40	IDEB	
N#Cc1cccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1	9982710	RRZCVCIIUPVCDT-UHFFFAOYSA-N	447.900	1.902	30	40	IDEB	
O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	18099078	MKYIOBGSZDLCBX-IAGOWNOFSA-N	444.513	1.437	30	40	IDEB	
Cc1cc(Br)ccc1NC(=O)C/N=C(\O)CN(C)[C@H]1CCS(=O)(=O)C1	82055714	QJJMCMRDQXHWEX-ZDUSSCGKSA-N	432.340	1.771	30	40	IDEB	
C=CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2C[C@@H]2CCCO2)CC1	19551215	NLWGZBMHPQBXQU-GHTZIAJQSA-N	428.537	1.762	30	40	IDEB	
O=[N+]([O-])c1cc(S(=O)(=O)/N=C2/CCCCCN2)ccc1NCCCN1CCOCC1	25358052	VRBGNAMALFODAB-UHFFFAOYSA-N	439.538	1.980	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC(O)CC1	58377533	XPLHBAIJNCEJAA-FQEVSTJZSA-N	440.548	1.665	30	40	IDEB	
CNC(=O)[C@@H]1CN(CC#CCN2C[C@@H](C(=O)NC)Oc3ccccc32)c2ccccc2O1	556497738	MAPVCQLGZIJDBA-VXKWHMMOSA-N	434.496	1.017	30	40	IDEB	
N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3F)CC2)c1C#N	23408626	KIVZFEROQCIJPK-UHFFFAOYSA-N	425.449	1.123	30	40	IDEB	
O=C(CCCCCNc1ccccc1[N+](=O)[O-])ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	100504632	ULIPNBVRSUWUAZ-CYBMUJFWSA-N	429.407	1.041	30	40	IDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101299951	HWZDHWODRQMPTN-RHDHSSKXSA-N	425.532	1.609	30	40	IDEB	
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309023	RTKAOJZNTVZDBD-JSKCELRFSA-N	426.516	1.942	30	40	IDEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1	12624528	GSQVPNPFXRIXJT-UHFFFAOYSA-N	427.454	1.169	30	40	IDEB	
CCOC(=O)C/C(C)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1	48229507	JAOHJMGABNVQKQ-OEAKJJBVSA-N	426.477	1.417	30	40	IDEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	6148141	FFDLJYSKNNGRLT-CWNTWMSNSA-N	428.473	1.706	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(CO)cnc(C)c2O)c([N+](=O)[O-])c1	9661916	WLCQLHBZZXVZRB-KEBDBYFISA-N	437.478	1.973	30	40	IDEB	
CNC(=O)/C(C#N)=c1\s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	27461024	LQBIYCXPUNKRKH-IJKLSFDZSA-N	440.322	1.911	30	40	IDEB	
NC(N)=NCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1	33571747	NTFJOKMRVLGBSN-GOSISDBHSA-N	443.460	1.987	30	40	IDEB	
CCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	97997873	RBCLSYRDYAVQGI-WHZJULEDSA-N	445.509	1.630	30	40	IDEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/N1C(=O)c2ccccc2C1=O	408739859	BAKCLEACPSVJNJ-SLSPDHCBSA-N	426.841	1.986	30	40	IDEB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569985889	JBVVDXJXIDYDMF-SSUITSHASA-N	446.540	1.688	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9123799	VYZNWSCIJXVDMZ-VVWDJWGFSA-N	426.516	1.547	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cc(S(N)(=O)=O)ccc21	100875671	GDUPDAANXGQFJI-VZCXRCSSSA-N	429.479	1.511	30	40	IDEB	
CC(C)c1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	9435551	HKVDLAKIKXKUDG-UHFFFAOYSA-N	441.576	1.909	30	40	IDEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@@H]4C3)ncn2)n1	2086896608	BYOINPQHWJVTJT-OALUTQOASA-N	449.540	1.908	30	40	IDEB	
COc1ccccc1N(CCC#N)C(=O)COC(=O)CN1C(=O)NC2(CCCC2)C1=O	8943725	LKQBTPWEXASTJN-UHFFFAOYSA-N	428.445	1.350	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	33939863	ZVJNDYNNGZZHDZ-JFHULYJISA-N	435.524	1.698	30	40	IDEB	
COc1ccc(Cc2n[nH]c(N/N=C/c3cc([N+](=O)[O-])ccc3O)nc2=O)cc1OC	8404284	ZSZQEBFFMBNYID-KEBDBYFISA-N	426.389	1.833	30	40	IDEB	
C/C(CSc1nc2[nH]c(=O)n(C)c(=O)c2n1C)=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5314157	WKURXQCBBYBMKF-UFWORHAWSA-N	448.421	1.357	30	40	IDEB	
C=CCNC(=O)[C@H](C)OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	11053692	JYGPGHVJWQWHPB-NSHDSACASA-N	426.399	1.593	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	102744504	QEFFXRFALPEOCO-NHFXJNLRSA-N	441.459	1.983	30	40	IDEB	
C[C@@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O	23717859	LMUHFLUTJBNZJI-IERDGZPVSA-N	445.545	1.323	30	40	IDEB	
Cc1cc(C)c2nc([C@@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1	3186614	CZRAVBYDWHGDOR-NSHDSACASA-N	431.861	1.877	30	40	IDEB	
C/C(Cl)=C/Cn1c(N/N=C2/C(=O)Nc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C	8934408	XYYKFAKCJFMULM-YVMONPNESA-N	448.270	1.988	30	40	IDEB	
CC(C)[C@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)C#Cc1ccccc1)CC2	12024074	QOWPSCAWTDOXOM-KNQAVFIVSA-N	435.528	1.564	30	40	IDEB	
COc1ccc(/C(=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2COC(=O)C2)cc1OC	17157906	BSCJBFQWLWXJBQ-UUPHZHHOSA-N	449.441	1.858	30	40	IDEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)ccc1OCC#N	409215117	ZXHKFENGMZQRGB-AYCSXLNKSA-N	431.470	1.929	30	40	IDEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(=O)oc2c1	8879683	BKTNYFSJVQWPRE-ROUUACIJSA-N	435.498	1.263	30	40	IDEB	biogenic
Cc1cc(Nc2nc(C(=O)NN3CCOCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294441	RJGHBBSBBFZBDC-OAHLLOKOSA-N	442.549	1.665	30	40	IDEB	
O=C(CSc1nnc2ccccn12)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9633993	QUWVLLPPEIYZGD-UHFFFAOYSA-N	430.515	1.931	30	40	IDEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(NC(=O)CC#N)cc3)CC2)cc1	3476954	GYPRLCKXMPLAIM-UHFFFAOYSA-N	426.498	1.994	30	40	IDEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1O	9097023	SNTLSAXUTPMLLL-XDHOZWIPSA-N	436.446	1.776	30	40	IDEB	
Cc1cc(-c2csc(N=C(N)N)n2)c(C)n1NC(=O)c1nn(C)c(=O)c2ccccc12	25043020	ASRNKCXSFBQXEB-UHFFFAOYSA-N	436.501	1.764	30	40	IDEB	
CC(=O)O[C@H]1[C@@]2(C[C@@H]2C)C(=O)C2=C3[C@@]4(C)[C@H]([C@@H](OC(C)=O)[C@H]2O)C(C)(C)C(=O)C[C@H]4[C@]31O	35125926	KJZXTHWPZAGWHW-WMJZQAJQSA-N	446.496	1.112	30	40	IDEB	
C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O	4195445	SNGLSPGRULDSCX-LBPRGKRZSA-N	439.584	1.917	30	40	IDEB	
N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nc1-c1ccco1	10059438	SRNMOECDFZCZBN-UHFFFAOYSA-N	431.455	1.692	30	40	IDEB	
COc1ccc(OC)c(Cc2c(C#N)c(I)nc(N)c2C(N)=O)c1	78547463	YBHIUNUOJGAJAN-UHFFFAOYSA-N	438.225	1.847	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1	100430870	WQUPTLSJHYAABH-BORCDFBASA-N	427.545	1.831	30	40	IDEB	
C#CCn1/c(=N\C(=O)/C=C\c2ccc3c(c2)OCO3)sc2cc(S(N)(=O)=O)ccc21	35586375	SIZNFSXVUQGLGZ-NZBWRSECSA-N	441.490	1.853	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1	67285777	COQUVIRUMSNNND-FQEVSTJZSA-N	430.505	1.376	30	40	IDEB	
COc1ccc(C(=O)NCc2ccc(C#N)cc2F)cc1S(=O)(=O)N1CCOCC1	78758229	UAGBGVDNXNJQKN-UHFFFAOYSA-N	433.461	1.657	30	40	IDEB	
Cc1cc(C)c2nc([C@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1	3186616	CZRAVBYDWHGDOR-LLVKDONJSA-N	431.861	1.877	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CN2CCOCC2)cc1	12777333	KQCJRIGPILWCDY-UHFFFAOYSA-N	427.526	1.360	30	40	IDEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	32634241	BPJPKNBDSIAQNS-BFESSNOMSA-N	432.907	1.351	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@H](O)CN1CCc2ccccc2C1	84017201	OKPUFWLTNYUSKG-NRFANRHFSA-N	432.528	1.686	30	40	IDEB	
COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	1834915	JVZSYKIYIXEKLR-OEPVSBQMSA-O	428.465	1.600	30	40	IDEB	
C[C@H]1C[S@](=O)CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	72308398	MRKAXVMQNMEEAS-HBIPHATFSA-N	440.591	1.329	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)NN3CCOCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294989	XMJZCJGTROSNJU-HNNXBMFYSA-N	442.549	1.665	30	40	IDEB	
N/C(=N\N=C\c1ccc(O)c(O)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	3013134	LIJYJCHTSACWBO-PZEXIZOFSA-N	428.426	1.510	30	40	IDEB	
N#C[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	100924313	SJMRAOXYVHFHHK-GKEXTFDNSA-N	428.798	1.917	30	40	IDEB	
CCOc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409211122	MVPYLMYYJOGZDB-AFUMVMLFSA-N	436.468	1.915	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCc3ccc4c(c3)OCCO4)CC2)cc1	12887969	BDKTVMVJHZNVJA-UHFFFAOYSA-N	442.497	1.546	30	40	IDEB	
COCCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)NC(C)=C2C(=O)c1ccccc1	6237923	RHBHXEDGQWARRV-XMMPIXPASA-N	434.448	1.963	30	40	IDEB	
N#Cc1c(N)sc2c1CCN(c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)C2	24717417	LJYXXLPFIUCTEX-UHFFFAOYSA-N	449.514	1.694	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312623	ILWWVBLKLCCSSS-LDCPQAAESA-N	428.488	1.170	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102745426	HEXGIFODQMCZAE-WOOAAIBNSA-N	425.489	1.186	30	40	IDEB	
C=CCn1c(=O)/c(=C/c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCOC	33649857	NRGXOFGVNNBUHV-LJXPKCHNSA-N	449.479	1.353	30	40	IDEB	
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N(CCN(C)C)Cc3ccc(C#N)cc3)cnc21	40135050	FEUVZTMQTKTMDL-UHFFFAOYSA-N	434.500	1.570	30	40	IDEB	
CCN(CC)CN1C(=O)/C(=N\NS(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccccc21	100930751	TZBUCWYGZWSZSB-ATJXCDBQSA-N	443.529	1.974	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	4895671	WQUPTLSJHYAABH-NTOJSVKISA-N	427.545	1.831	30	40	IDEB	
COc1cc([C@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OCC(N)=O	13914768	LCEAGEUGAVSMKV-CQSZACIVSA-N	428.308	1.704	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C/C=C(\Br)c3ccccc3)n2CCO)n(C)c1=O	8642817	IWQCAKZZIHMJDB-VERHKJDTSA-N	447.293	1.260	30	40	IDEB	biogenic
CCOC(=O)N1CCN(C(=O)COC(=O)/C=C/c2ccc(OCC#N)c(OC)c2)CC1	11112747	OJXAQZXXUKONNO-FNORWQNLSA-N	431.445	1.455	30	40	IDEB	
COc1ccccc1OCCN1CNC(=NS(=O)(=O)c2cccc3nsnc23)NC1	40387486	AYMBJQVVRBKECS-UHFFFAOYSA-N	448.530	1.233	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C	100432208	NQJBWKLNWSXJTP-HUIKVJECSA-N	441.503	1.693	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccccc31)n2Cc1ccc(F)cc1	9108615	AJQSBNSTVWYAPG-UHFFFAOYSA-N	433.403	1.379	30	40	IDEB	
C=CCNC(=S)N1CCN(c2nc3cc4c(cc3c(=O)n2CCC)OCCO4)CC1	28558674	BNLSZZXUBFIAQH-UHFFFAOYSA-N	429.546	1.760	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	32504759	QSNPGYLBCDUNGQ-SHAAHDTPSA-N	439.559	1.808	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)c([N+](=O)[O-])c3)n2C)n(C)c1=O	59488834	GGBQWWADBVSIJJ-REZTVBANSA-N	436.226	1.087	30	40	IDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1	585293251	DPXODKVJQWJXEZ-HUUCEWRRSA-N	443.533	1.525	30	40	IDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3nccc(C(F)(F)F)n3)CC2)CC1	1889128291	ZCWCBDIVYHOILN-UHFFFAOYSA-N	425.455	1.648	30	40	IDEB	
CNC(=O)/C(C#N)=c1/s/c(=C/c2cccc(Br)c2)c(=O)n1-c1ccccc1	13786164	LQBIYCXPUNKRKH-BZQOWOKFSA-N	440.322	1.911	30	40	IDEB	
COc1ccccc1/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O	2416841	WMPRINQZNDECSB-WOXHELBBSA-N	447.516	1.269	30	40	IDEB	
N#Cc1cnn2c(O)cc(CSc3nnc(-c4cccs4)n3CCC(N)=O)nc12	40114332	ZXDDQXAMALKRFE-UHFFFAOYSA-N	426.487	1.794	30	40	IDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9290592	FAROFEPFIBSAFW-XURMGJQESA-N	447.332	1.915	30	40	IDEB	
COc1cccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	13690025	FRTVZRSLRFKEEC-FQEVSTJZSA-N	440.500	1.946	30	40	IDEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCC1	13730788	IESNLMGCZSCAFI-UHFFFAOYSA-N	431.518	1.758	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1	12641683	RRDMPYQZFOWMKI-UHFFFAOYSA-N	425.919	1.907	30	40	IDEB	
C=CCN(CC=C)C(=O)COC(=O)c1cc(C2CC2)nc2c1c(=O)[nH]c(=O)n2CCC	12847685	IOOBOSQTEOLEJK-UHFFFAOYSA-N	426.473	1.730	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	102749778	JIPPHVCPVRLHEZ-WOOAAIBNSA-N	425.489	1.186	30	40	IDEB	
N#Cc1ccnc(O[C@@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)c1	238812567	AQURWBNTLAZQPN-GOSISDBHSA-N	442.497	1.268	30	40	IDEB	
CC(C)OC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12	12436875	CHJWNHFNKBOQQK-IAGYGMIVSA-N	428.876	1.362	30	40	IDEB	
CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)ncc(C#N)c2=O)cc1	33171534	LFWDVBURZMEGHC-UHFFFAOYSA-N	426.429	1.963	30	40	IDEB	
COC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)c1	58174199	JCDQADPXFQBLDI-UHFFFAOYSA-N	429.502	1.571	30	40	IDEB	
C=C(C)CN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326687	UDWKADNBXKLLFW-UUOWRZLLSA-N	440.544	1.626	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2cccc(O)c2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102866189	HDVHUKKLECSASX-GHNGSUTGSA-N	428.397	1.731	30	40	IDEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCS(N)(=O)=O)C[C@H]1C)C2=O	604404822	GUPIXKIELZCNGO-LZVRBXCZSA-N	444.893	1.042	30	40	IDEB	biogenic
CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCCNc2cccc(F)c2C#N)c1	48289201	KAVZEBYZTDYVJW-UHFFFAOYSA-N	449.508	1.118	30	40	IDEB	
CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(S(=O)(=O)c1ccccc1C#N)CC2	96262319	LPPINOUGATZHMJ-ZWKOTPCHSA-N	430.530	1.038	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101307292	QZPYZLQZULEYHY-NOWOMOETSA-N	448.906	1.051	30	40	IDEB	
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)cc1	409196550	PIFLNUFHIOJICO-UHFFFAOYSA-N	434.514	1.906	30	40	IDEB	
CN(C)c1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4823669	NKFFNKHCDRUIAF-TXTZMMAHSA-N	443.518	1.854	30	40	IDEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1[C@H]1CCS(=O)(=O)C1	12927427	HYOZSJKOYWZXEQ-ZDUSSCGKSA-N	448.526	1.672	30	40	IDEB	
Cn1cc(S(=O)(=O)/N=C(\O)CCC(=O)c2ccc3c(c2)OCCCO3)cc1C(N)=O	40129942	DLPVGHAUAPVXSY-UHFFFAOYSA-N	435.458	1.594	30	40	IDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3ccc(NC(C)=O)cc3)NC2)cc1OC	19959152	VNNFPTFJFZRAEX-UHFFFAOYSA-N	447.517	1.317	30	40	IDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271784	AVJUQDMJJVFSTK-BJWVPAIZSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
Cc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)cc1	9806199	SHMLFVHUYSAFCB-KRWDZBQOSA-N	426.498	1.775	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245230229	NQJBWKLNWSXJTP-WLNKUXMVSA-N	441.503	1.693	30	40	IDEB	
COC(=O)C1=Cc2ccccc2[C@H](C(C(=O)OC)C(=O)OC)[C@@](Cl)(C(=O)OC)C1=O	68603947	ZXFVAUYPDCSKDZ-VLIAUNLRSA-N	438.816	1.022	30	40	IDEB	biogenic
CCCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(C)=O)CC1	100163195	IXPPUWSRRNABJW-PXLXIMEGSA-N	428.493	1.609	30	40	IDEB	
CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(C)cc3)CC2=O)CC1	100424827	JLELKRIZMJXDFA-UHFFFAOYSA-N	428.602	1.996	30	40	IDEB	
N#CCc1cccc(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)c1	40130492	LOHZALGJFYQKPQ-UHFFFAOYSA-N	427.511	1.904	30	40	IDEB	
Cc1c(C#N)c(NC(=O)CN2CCC(N(C)S(C)(=O)=O)CC2)n(Cc2ccco2)c1C	48341099	MZCBYULAVSWPJH-UHFFFAOYSA-N	447.561	1.912	30	40	IDEB	
COc1cc(/C=N/Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(OC)c1OC(C)=O	9613275	OKUFPNWMLZFFFO-DJKKODMXSA-N	438.418	1.631	30	40	IDEB	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12	539970629	GQZGBPVDHCEMFY-RHSMWYFYSA-N	426.498	1.426	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCCCC3)cc2)c1=O	19352062	IPEAMGKSQAGBSI-UHFFFAOYSA-N	439.516	1.563	30	40	IDEB	
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	35455308	CDZUQIFWCXAIFB-IILVWNCDSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408739621	DHCZASUVGSLIAZ-BEAUZRKQSA-N	428.386	1.965	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307691	CYARSIJSIHPQNO-CGDQWCRFSA-N	447.332	1.915	30	40	IDEB	
Cc1ccc(S(=O)(=O)NC2=C(N3CCN(C)CC3)C(=O)c3ccccc3C2=O)cc1	19995106	CNLXPYDHFMHEJN-UHFFFAOYSA-N	425.510	1.812	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCCC1	100430765	MXEJBYRBGNZQEX-BORCDFBASA-N	427.545	1.831	30	40	IDEB	
COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	9123919	RJAKSEJMQRRDQW-GOSISDBHSA-N	432.454	1.840	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9581062	ALXRTPJFCGKWDS-PWTBMBKCSA-N	432.907	1.815	30	40	IDEB	
O=c1[nH]c2ccc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)cc2[nH]1	32686437	NYOCWPRLJYECJC-UHFFFAOYSA-N	435.487	1.128	30	40	IDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)CC1	1889130359	QZSLMBBOXHYMRZ-UHFFFAOYSA-N	439.482	1.957	30	40	IDEB	
COc1cc(/C=N/N=C(/N)c2nc3ccccc3[n+]([O-])c2N)cc(Br)c1O	16194995	IZXFRXMENQFDHV-ODCIPOBUSA-N	431.250	1.667	30	40	IDEB	
C[C@@H]1C[S@@](=O)CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	72308395	MRKAXVMQNMEEAS-WQIZZMQYSA-N	440.591	1.329	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	9237276	LXMDAINMXWRSPQ-SUUAPBBVSA-N	440.499	1.267	30	40	IDEB	
C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	12747934	RLWUKZQMMANSPW-ZDUSSCGKSA-N	447.542	1.052	30	40	IDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20646441	NGPYVIVWCVIHME-UHFFFAOYSA-N	433.512	1.520	30	40	IDEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@@H](C1=O)[C@H]23	253388167	PCBBMDQLBUYDDZ-BNYDDFFISA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
N#Cc1cccc(NC(=S)N[C@H]2CO[C@@H]3[C@@H](n4cc(-c5ccccn5)nn4)CO[C@H]23)c1	5396114	ASXNSOQREQEXNX-VNTMZGSJSA-N	433.497	1.906	30	40	IDEB	biogenic,in-vitro
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1	585293399	GSILASSVHBKDLR-HNNXBMFYSA-N	427.534	1.962	30	40	IDEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@]2(O)C(=O)OC)cc1	1085818	VDJASVNLMIFWGH-JOCHJYFZSA-N	425.393	1.767	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O	22284751	UOCFZAKCCKLKDE-UHFFFAOYSA-N	435.406	1.269	30	40	IDEB	
COc1ccc(Br)cc1/C=N/Nc1nc(N(C)C)nc(N2CCOCC2)n1	8872861	RIWOGJZHLVVJPQ-YBFXNURJSA-N	436.314	1.991	30	40	IDEB	
COc1ccc(CCC(=O)N2CCN(c3cccc(S(N)(=O)=O)c3C#N)CC2)cc1	97104034	FSEABLQIQJFVQO-UHFFFAOYSA-N	428.514	1.496	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101302659	JQUCSJTXJNTFBZ-VHJGWARJSA-N	440.543	1.590	30	40	IDEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102891062	AOBPUXBBHWEYFX-HVESIFNPSA-N	431.466	1.965	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229131	OBWCHMGPDSNYOV-WQVWMUKDSA-N	443.591	1.797	30	40	IDEB	
COC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccc(OC)c(OC)c1	12658623	WRTHZMHZNDOZGW-VWNVYAMZSA-N	425.441	1.051	30	40	IDEB	biogenic
C=CCN(CC(=O)N1CCN(C(=O)c2ccco2)CC1)S(=O)(=O)c1ccc(F)cc1	13163599	YFZNYUVCEYNSQO-UHFFFAOYSA-N	435.477	1.580	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@]23C(=O)N(C)c2ccccc23)cc1	24192978	ZDAMGFAMKBELGG-DEOSSOPVSA-N	435.480	1.966	30	40	IDEB	
CCN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)C(=O)N(CC)C1=S	96248321	LKVYUHZNDPFNKH-UHFFFAOYSA-N	438.531	1.334	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1	67285918	SSAJRLGLCYMLNF-NRFANRHFSA-N	444.532	1.679	30	40	IDEB	
O=C(COc1ccc(Cl)cc1C=Nn1c(O)nc2ccccc2c1=O)N1CCOCC1	409352313	YDGXMNKWNCUVNO-UHFFFAOYSA-N	442.859	1.875	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)N(CC)CC)c2)cc1	26067369	IHXXSOUMGAPLOF-UHFFFAOYSA-N	449.554	1.881	30	40	IDEB	
C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(S(=O)(=O)c2cccnc2)CC1	31788060	NGSGAKSEHQXIHJ-CQSZACIVSA-N	433.921	1.940	30	40	IDEB	
C#Cc1cccc(NC(=O)N2CC(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)C2)c1	79059407	SGTRMSYARQEKBO-UHFFFAOYSA-N	448.545	1.767	30	40	IDEB	
O=C(c1ccccc1OC[C@H]1CO1)N1CCN(C(=O)c2ccccc2OC[C@H]2CO2)CC1	824800	PGKIEASUPCXUNF-QZTJIDSGSA-N	438.480	1.840	30	40	IDEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c(C)c1	12293543	VZZFJYNEEOXWHU-SXKPWUIASA-N	428.510	1.849	30	40	IDEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O	13015540	CIYXGORDGRIPAN-UHFFFAOYSA-N	444.513	1.305	30	40	IDEB	
C=CCN1/C(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	13625355	DCMQEJLSFPIAEW-KFTHWLFJSA-N	426.516	1.609	30	40	IDEB	
COc1nc(N/N=C/c2cc(Br)c(O)cc2O)nc(N2CCOCC2)n1	15162327	HRZVVDPMEVUHMQ-CAOOACKPSA-N	425.243	1.337	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCc1ccccc1S(=O)(=O)N(C)C	25085252	MKTVSBKTDBCXJT-UHFFFAOYSA-N	440.529	1.717	30	40	IDEB	
C=CCn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2C)n(C)c1=O	10272111	JMLZFUQOENCEST-DJKKODMXSA-N	433.266	1.534	30	40	IDEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1CCCC2	20647670	BRWOZPFRDNJITI-UHFFFAOYSA-N	427.549	1.178	30	40	IDEB	
O=S(=O)(O)c1ccccc1/C=N\NC(=S)N/N=C/c1ccccc1S(=O)(=O)O	8615645	KGNBDTLSLHOMEO-ZAGBYUSBSA-N	442.500	1.012	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(Cn3cncn3)cc2)CC1	10387846	ROGIYFXBFIVLKJ-UHFFFAOYSA-N	436.497	1.345	30	40	IDEB	
O=C(/C=C/C1C(=O)NC(=O)NC1=O)CC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	102984703	IWIVOMPOQUWQBO-OWOJBTEDSA-N	446.630	1.652	30	40	IDEB	
CN(C)c1ccc(S(=O)(=O)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@H]3OC(C)(C)O[C@@H]32)cc1	4823668	NKFFNKHCDRUIAF-ICUGJSFKSA-N	443.518	1.854	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	11907298	YUCXJHJFCARWEZ-FCXKHPDRSA-N	426.472	1.272	30	40	IDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC(=O)O)c1ccccc12	27023120	QGTXDQSNGCTFPI-HSZRJFAPSA-N	440.452	1.762	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	102740375	LYYBYYBPHSTYTH-WOOAAIBNSA-N	428.489	1.774	30	40	IDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4cc(F)ccc34)CC2)CC1	1889149460	OEMDJHFAOZDKQQ-UHFFFAOYSA-N	425.508	1.922	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)OC)cc1	9489357	VDDBDKFABJMYRU-MRXNPFEDSA-N	425.441	1.431	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	12276994	XLYPMEZEIRYZNL-XFZROIIOSA-N	442.515	1.560	30	40	IDEB	
C=CCN(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)NCCOC)c1cccc(OC)c1	13509028	KKOAQFXGPRRIML-JOCHJYFZSA-N	437.500	1.958	30	40	IDEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CC(=O)N(C)C2)C1	19587145	GXPADOKZRIEIKQ-LVXARBLLSA-N	444.535	1.738	30	40	IDEB	
Cc1ccc(Cn2c(N/N=C3\C(=O)Nc4ccccc43)nc3c2c(=O)[nH]c(=O)n3C)cc1	13633393	XLDWFWGPUGXHKC-UHFFFAOYSA-N	429.440	1.548	30	40	IDEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@@H](C)CC)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	35481504	WHEMZHWXRCEABN-AWEZNQCLSA-N	440.504	1.050	30	40	IDEB	
C=CCn1c(S)nc2cc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)ccc2c1=O	29022105	HZLVDKJYXLVGFB-UHFFFAOYSA-N	443.573	1.544	30	40	IDEB	
N=C(N)NCCCS(=O)(=O)N(CCCN=C(N)N)Cc1ccc(-c2ccccc2)cc1	95945842	YVKIWYVKABEZHP-UHFFFAOYSA-N	445.593	1.022	30	40	IDEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9210731	YXKSFAPNPZHILA-SWLSLZBESA-N	436.296	1.913	30	40	IDEB	
O=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1	19337262	JUXVUAHXXATKHI-UHFFFAOYSA-N	449.536	1.823	30	40	IDEB	
C=CCNC(=O)CN1CCN(C(=O)c2cc(Br)c(Br)n2C)CC1	96689450	QLFUWLZRKSRIFA-UHFFFAOYSA-N	448.159	1.610	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ncccn4)CC3)CC2)cc1	9050054	NWJDFKMVYOMOLH-UHFFFAOYSA-N	440.529	1.098	30	40	IDEB	
COc1cccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	13556685	COWITFFQWCTXCF-VVWDJWGFSA-N	426.516	1.547	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9309750	HTZLAHMRHHGVJO-PWTBMBKCSA-N	432.907	1.815	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1	102750387	KVPVXWZOOIFLJI-GHNGSUTGSA-N	430.530	1.852	30	40	IDEB	
C=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3cccc(C(F)(F)F)c3)[C@H]12	8636376	LEUXAFIXWHVGAU-QCODTGAPSA-N	429.464	1.523	30	40	IDEB	biogenic,in-vitro
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	9237018	OJIJMSMYZDCBJK-QWESTDSTSA-N	442.515	1.560	30	40	IDEB	
O=C(O)c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1	13337740	AEDJRQMSUXWXQW-XDHOZWIPSA-N	434.430	1.760	30	40	IDEB	
CSCC[C@@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O	18766926	YNVOWDJRRUPQHE-INIZCTEOSA-N	429.498	1.900	30	40	IDEB	
C=CCNC(=O)CN1CCN(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)CC1	22013942	KPUQMNDPNMCJFE-UHFFFAOYSA-N	442.560	1.263	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315369	JUTZGAXGVOZWTM-PVHMMBIOSA-N	428.507	1.720	30	40	IDEB	
CCOC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(/N=C/N(C)C)o1	5577968	SUTQAQCGMDQKHX-HMMYKYKNSA-N	427.462	1.445	30	40	IDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9983057	XZRLNNNGQYGIMZ-IBGZPJMESA-N	441.481	1.058	30	40	IDEB	
O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@@H](c2nc3ccccc3s2)C1=O	17189271	WIDJFCRTFAJYBM-SBGWBMIRSA-N	433.405	1.733	30	40	IDEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NCc1ccccc1	71782976	PWNMKXZTEXGGMG-WLNPFYQQSA-N	449.525	1.975	30	40	IDEB	
Cn1ncc2c(N3CCC(OCC#CCN4CCN(c5ccccn5)CC4)CC3)ncnc21	1889214611	GKUNEVZJSSEOFR-UHFFFAOYSA-N	446.559	1.569	30	40	IDEB	
COc1ccc(CCN2CC(=O)N3CCCC(C4=CC(=O)C=CC4=O)=C3C2=O)cc1OC	1096506	ANISGMGPFFDMRK-UHFFFAOYSA-N	436.464	1.599	30	40	IDEB	biogenic
Cc1cn(CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)c(=O)n1-c1ccc(C#N)cc1	48354611	URIGKVYIVFUGAT-FQEVSTJZSA-N	442.541	1.777	30	40	IDEB	
NS(=O)(=O)c1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccccc3)o2)cc1	408783345	NYJUNZCTHFRZCW-WSDLNYQXSA-N	426.454	1.933	30	40	IDEB	
Cc1cc(Nc2nc(C(=O)NN3CCOCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294438	RJGHBBSBBFZBDC-HNNXBMFYSA-N	442.549	1.665	30	40	IDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	16741105	RCLWSVRTJVJDSD-NPWBBNBUSA-N	426.516	1.942	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)CNC(=O)c3c[nH]c4ccccc4c3=O)CC2)cc1	40122806	KIZODKGWQNXFCO-UHFFFAOYSA-N	429.480	1.474	30	40	IDEB	
CCOC(=O)c1c(NC(=O)NC(C)(C)CCS(C)(=O)=O)c(C#N)cn1CCOC	95942313	YPKLEBMSDUENOE-UHFFFAOYSA-N	428.511	1.518	30	40	IDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]([C@H]1CCOC1)N1CCOCC1	105714918	YEKOSEDEFGEDTK-FRQCXROJSA-N	425.489	1.559	30	40	IDEB	
O=C1CCc2c[nH][n+]3c2C1=C(NC(=O)c1ccccc1)N[B-]3(c1ccccc1)c1ccccc1	195803248	VXCFJGNJFXDPPX-UHFFFAOYSA-N	446.319	1.624	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	15894455	ACJVMERVPWWROC-RTMVJIDLSA-N	440.543	1.480	30	40	IDEB	
COc1ccc(CNC(=O)CO/N=C(\N)c2cccc(CN3CCOCC3)c2)cc1OC	58109570	ZHKALSVPFSUSOC-UHFFFAOYSA-N	442.516	1.489	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2O)c(S(=O)(=O)N2CCN(CCO)CC2)c1	59523028	JPKRNTFQUYGJBO-XSFVSMFZSA-N	449.489	1.045	30	40	IDEB	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)C(=O)OC)cc1	1085819	VDJASVNLMIFWGH-QFIPXVFZSA-N	425.393	1.767	30	40	IDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)Cc2ccc(Cl)cc2)cc1	2316425	GSHHRJVKXATPBG-UHFFFAOYSA-N	425.923	1.358	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9187441	FUOMPEZBEMAZBI-BFESSNOMSA-N	432.907	1.038	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	16741000	YUCXJHJFCARWEZ-AJORXLENSA-N	426.472	1.272	30	40	IDEB	
C[C@@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@@H](C1=O)[C@H]23	35457842	PCBBMDQLBUYDDZ-OCSDJAQVSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	101307695	CYARSIJSIHPQNO-QIDLRVTFSA-N	447.332	1.915	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316258	HTZLAHMRHHGVJO-QGIPTTQPSA-N	432.907	1.815	30	40	IDEB	
CCN1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	9310196	WZIHMBBGNGTRFX-UHFFFAOYSA-N	425.510	1.893	30	40	IDEB	
CCS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)CC1	19520344	JBCVPIAESNRHBK-UHFFFAOYSA-N	449.536	1.775	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccnn3C3CCCC3)CC2)cc1	35379947	XVYQRBHCKKSROA-UHFFFAOYSA-N	442.545	1.815	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2	13550417	DUUKPJFIFYFCCT-INIZCTEOSA-N	425.533	1.509	30	40	IDEB	
CCOC(=O)COc1cc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)ccc1OC	409216146	IDTNKPUASWZOJH-FOKLQQMPSA-N	433.440	1.849	30	40	IDEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029644	BBWKTKLCLZHSJW-YQPXSLGVSA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(NC(C)=O)ccc1OC	12779792	ZZCQVIFLFWEDKY-GOSISDBHSA-N	431.514	1.845	30	40	IDEB	
C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@@H](C1=O)[C@H]23	35457837	PCBBMDQLBUYDDZ-YZQFBVIMSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	102752088	QSDZZFZZKMVZKL-YDJIHCHBSA-N	439.516	1.576	30	40	IDEB	
COC(=O)[C@@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14247072	HZBHLJIUUJAEEZ-QGZVFWFLSA-N	439.559	1.370	30	40	IDEB	
Cc1c([C@H]2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)cnn1C	57730541	HMBBJNWAXHJYFT-CABCVRRESA-N	434.547	1.369	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316267	GKPKEVLGOKFFEA-ZQSILRSRSA-N	448.906	1.051	30	40	IDEB	
COc1cc(/C=C2/Oc3cc(OCC(=O)NCC(=O)O)ccc3C2=O)cc(OC)c1OC	8876779	UCPPRJILLBXGDE-OMCISZLKSA-N	443.408	1.908	30	40	IDEB	biogenic
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302663	JQUCSJTXJNTFBZ-KZLHXAFESA-N	440.543	1.590	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(F)c2)c(C)n1	102745814	PETGKDQTJIIEOH-YDJIHCHBSA-N	440.475	1.986	30	40	IDEB	
C=CCN1/C(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	13625353	DCMQEJLSFPIAEW-SUUAPBBVSA-N	426.516	1.609	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1	21169327	MZRGTTCCHNQYGN-UHFFFAOYSA-N	427.454	1.532	30	40	IDEB	
CC1CCC2(CC1)NC(=O)N(NC(=O)CN1CCN(Cc3ccc(C#N)cc3)CC1)C2=O	23248687	QQLVCUYPDPNNQJ-UHFFFAOYSA-N	438.532	1.208	30	40	IDEB	
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/N1C(=O)c2ccccc2C1=O	408739857	BAKCLEACPSVJNJ-SCDDIDHTSA-N	426.841	1.986	30	40	IDEB	
COc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1	2133289	YILDYNVPHPZFQI-HKWRFOASSA-N	443.401	1.770	30	40	IDEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@H]1CS(=O)(=O)C[C@@H]1O	13690309	UNLKRMXGPYZUGA-JSGCOSHPSA-N	425.919	1.133	30	40	IDEB	
N#Cc1c(CCCNC(=O)Cc2n[nH]c(=O)c3ccccc23)nn(-c2ccccc2)c1N	31566197	PEDHUJXUYBOSOI-UHFFFAOYSA-N	427.468	1.854	30	40	IDEB	
COc1ccccc1CNC(=O)C[C@@H](CN1CCN(c2ncccc2C#N)CC1)C(=O)O	71281778	VSEOONOIVNETLT-IBGZPJMESA-N	437.500	1.491	30	40	IDEB	
COC(=O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9138571	GILXTAFOWAAQQX-DEDYPNTBSA-N	448.457	1.848	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	15609202	SKOQULSQBJQFAN-UHFFFAOYSA-N	429.498	1.876	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1	13510080	BRLFCDWNQGNSOT-AEIQVQRHSA-N	448.483	1.699	30	40	IDEB	
CCc1nc(N2CCN(C(=O)CN3CCN(C)CC3)CC2)c(C#N)c2c1COC(C)(C)C2	20591166	BPSRZPUFLYVFNW-UHFFFAOYSA-N	440.592	1.263	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC(NS(=O)(=O)c2cccs2)CC1	11451452	HCHFCPUYELNQBJ-UHFFFAOYSA-N	448.570	1.827	30	40	IDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	13555107	UEKNSWRPECIZKE-QPEQGOCJSA-N	437.312	1.836	30	40	IDEB	
O=C1C/C(=N\NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)c2ccccc21	9130906	JYAUCIQOPHOKCN-RELWKKBWSA-N	444.538	1.985	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	9487095	XHYLTWBZFWJZAV-ITMAUEDPSA-N	426.516	1.484	30	40	IDEB	
CCN(CC)CCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCCN(CC)CC	17107932	BNIIZZZAYQUFSD-YHARCJFQSA-N	430.692	1.350	30	40	IDEB	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	100968206	BBWKTKLCLZHSJW-SJFWLOONSA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
CCOc1ccc(/C=c2/s/c(=C(/C#N)C(=O)NC)n(-c3ccccc3)c2=O)cc1OC	2435902	RFJWNWPIQRNKGG-YNKLFESVSA-N	435.505	1.555	30	40	IDEB	
N#Cc1cccc(NC(=O)N[C@@H]2[C@H]3CO[C@H](O3)[C@H](N3CCN(c4ccccc4)CC3)[C@H]2O)c1	12489797	RWVVXACOCYVAIY-FWKCKQQBSA-N	449.511	1.355	30	40	IDEB	biogenic,in-vitro
O=C(/C=C/c1c(O)[nH]c2ncccc2c1=O)C(=O)/C=C/c1c(O)[nH]c2ncccc2c1=O	16430835	SDTJLCPHTHNMLD-KQQUZDAGSA-N	430.376	1.436	30	40	IDEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	25668382	HMEOJLHSNFGTKQ-CXOVXGEYSA-N	425.427	1.490	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169354982	BPBLWAOACBTLHZ-QSHYCUDZSA-N	427.545	1.831	30	40	IDEB	
C=CCO[C@@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@H](C)OCC=C)CC2)CC1	72306371	KINVBAFYNBBGIM-KHQYNDFOSA-N	449.592	1.951	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	13691913	IWOJIGDBKDINDS-LJQANCHMSA-N	425.489	1.722	30	40	IDEB	
CCOC(=O)c1cccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c1	40059515	XCZVGCIOAFCWMI-MRXNPFEDSA-N	427.457	1.225	30	40	IDEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)ccc1O	9057749	GZRWZXGBOWBHSU-FSJBWODESA-N	434.456	1.642	30	40	IDEB	
COc1cc(Br)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(N)=O	409358552	LUQAWXYYEGRCOD-UHFFFAOYSA-N	447.245	1.620	30	40	IDEB	
C[C@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N(C)C1(C#N)CCCCC1	18591683	RZSMXEGIFUWYGB-HNNXBMFYSA-N	426.473	1.969	30	40	IDEB	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12	539970631	GQZGBPVDHCEMFY-YOEHRIQHSA-N	426.498	1.426	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CCNC(=O)Nc2ccccc2)CC1	9413471	LHIREQWWSOFBAD-UHFFFAOYSA-N	441.513	1.603	30	40	IDEB	
C=C(C)CN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326689	UDWKADNBXKLLFW-MHECFPHRSA-N	440.544	1.626	30	40	IDEB	
COc1ccccc1C(=O)NC(=O)COC(=O)CO/N=C(\C)c1ccc2c(c1)OCO2	12863332	JLECDMSBDKEEBX-YDZHTSKRSA-N	428.397	1.664	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](N3C(=O)c4ccccc4C3=O)[C@H]3CO[C@@H]2O3)cc1	5225152	HNBAANRXJPVKLZ-PMNNYKSVSA-N	441.465	1.439	30	40	IDEB	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	12657828	WXAWNCDYPXVODT-SSKFMEBYSA-N	435.517	1.670	30	40	IDEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317865	QLSVAKOZFOTQMK-ZZDFFKCPSA-N	436.296	1.913	30	40	IDEB	
COC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409111	SSLYCZVWIPVECA-MWDDYTRKSA-N	429.385	1.296	30	40	IDEB	
N=C(N/N=C/c1cc2c(cc1Br)OCO2)c1nc2ccccc2[n+]([O-])c1N	16545147	ZFOCLBOLJGIAFQ-QPSGOUHRSA-N	429.234	1.891	30	40	IDEB	
NS(=O)(=O)c1ccc(N/N=C2/C(=O)Nc3ccc(Br)cc32)c([N+](=O)[O-])c1	9090273	NTAUZVYSCOOVGL-UHFFFAOYSA-N	440.235	1.773	30	40	IDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@H]2CN(Cc3ccccc3)CCO2)cc1	18045032	KYOPJXVTOJJXRE-FQEVSTJZSA-N	429.542	1.782	30	40	IDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@@H]1C(=C)CO	252463539	AVJUQDMJJVFSTK-SMEMYAPISA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
C=CCOc1c(Br)cc(CNCCNC(=O)c2nonc2N)cc1OC	9194444	ALKVUZKIUDXNMG-UHFFFAOYSA-N	426.271	1.507	30	40	IDEB	
C=CCNC(=O)CN1CCN(C(=O)CSc2nncn2-c2cccc(Cl)c2)CC1	40087824	HIGMDWMJAIMNPW-UHFFFAOYSA-N	434.953	1.459	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101307296	QZPYZLQZULEYHY-GXOGYLBKSA-N	448.906	1.051	30	40	IDEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc3c(c2)n(C)c(=O)n3C)cc1	408721165	LSPSUPQIEUTQOJ-JJFYIABZSA-N	444.459	1.240	30	40	IDEB	
C=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1	9315532	AEPJZBDCLYIMJU-INIZCTEOSA-N	444.513	1.568	30	40	IDEB	
CS(=O)(=O)N1CCC(C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)CC1	12224500	DFNHNUVHLUJSAH-UHFFFAOYSA-N	432.546	1.023	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316251	HTZLAHMRHHGVJO-NOWOMOETSA-N	432.907	1.815	30	40	IDEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	4039051	KBSJGMANYBQASA-OAQYLSRUSA-N	447.495	1.948	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313837	XKCKSHGHSBFFOD-ZJJJRPFJSA-N	436.870	1.182	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102521430	UOCKYIFAPLBHLV-OBVHCKHUSA-N	447.495	1.792	30	40	IDEB	
CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	1301547	JAXCIMKSQQPRMG-HSZRJFAPSA-N	440.452	1.605	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)NCc3ccccc3S(=O)(=O)N(C)C)cc2C1=O	14363337	OTDCFOJACDQZRK-UHFFFAOYSA-N	427.482	1.649	30	40	IDEB	
COCCn1nc(C(=O)NCCCc2nn(-c3ccc(F)cc3)c(N)c2C#N)ccc1=O	25163560	FVMLRBOKFAHPRY-UHFFFAOYSA-N	439.451	1.031	30	40	IDEB	
N#Cc1cn(CCNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)c(=O)nc1O	1557601547	VRNRKBUHXXWZEJ-UHFFFAOYSA-N	429.521	1.582	30	40	IDEB	
N#C[C@H]1[C@@H](O)[C@H]2C[C@H]1[C@@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	100924315	SJMRAOXYVHFHHK-LVCSZHNYSA-N	428.798	1.917	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	9293781	GKSYOPDGVJHWHC-AJORXLENSA-N	428.488	1.170	30	40	IDEB	
COc1ccc(C[C@@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1	13084751	VQZZDKZSBWRASP-JOCHJYFZSA-N	449.511	1.990	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13817542	VYZNWSCIJXVDMZ-NOJWBWKLSA-N	426.516	1.547	30	40	IDEB	
Brc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	8872348	OTPDFCUHCYTKPA-DEDYPNTBSA-N	448.325	1.753	30	40	IDEB	
C=C(C)Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C	9156801	MFCHXUWQEGJMJY-DNTJNYDQSA-N	447.293	1.924	30	40	IDEB	
COCCNC(=O)CN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N	12391908	VSSZTXISMIUUKN-UHFFFAOYSA-N	432.502	1.102	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2nc(CC(N)=O)cs2)CC1	12844587	JJGZQJNOQWNOQD-UHFFFAOYSA-N	433.515	1.082	30	40	IDEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NCc1ccccc1	71782974	PWNMKXZTEXGGMG-WVYKEMLSSA-N	449.525	1.975	30	40	IDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C	102526059	CQCBQFUWQODDPG-BDBAMQCISA-N	426.473	1.796	30	40	IDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	16741104	RCLWSVRTJVJDSD-WANPKNOUSA-N	426.516	1.942	30	40	IDEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1/C(=O)N(CC)C(=S)N1C	33342674	BJTMCQVJPVYSPX-DJTQBEGKSA-N	444.607	1.591	30	40	IDEB	
C=CCN(CC=C)C(=O)CSc1nnc([C@H](CC)N(C)C)n1CCN1CCOCC1	58157150	IVHQDFYQGNLQPG-SFHVURJKSA-N	436.626	1.916	30	40	IDEB	
CCOC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@@H](c2cccnc2)S1	6089278	ROXWFFPJLALWTP-RNYZQXAPSA-N	431.477	1.360	30	40	IDEB	
O=C(COn1nnc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	9539724	WRWIIRXRJJYBJK-UHFFFAOYSA-N	442.501	1.749	30	40	IDEB	
C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1	32579290	FEJUOIWQQGYBCH-UHFFFAOYSA-N	431.518	1.605	30	40	IDEB	
CC[C@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569999074	OBFKEHNWUXWRPI-MOCKITOPSA-N	446.540	1.688	30	40	IDEB	
COC(CN(CCCO)C(=O)C1CCN(c2oc(-c3ccco3)nc2C#N)CC1)OC	97165126	OEAMPXNSNAIALQ-UHFFFAOYSA-N	432.477	1.853	30	40	IDEB	
CCOC(=O)N1CCc2c(sc(NC(=O)[C@H]3CCCN(S(C)(=O)=O)C3)c2C#N)C1	13790369	HIAZJOMEWPNGSS-LBPRGKRZSA-N	440.547	1.744	30	40	IDEB	
C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1	20647848	HVERIWQVTUNXGE-HNNXBMFYSA-N	437.500	1.238	30	40	IDEB	
C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	57364651	NULCVORTUUGBRT-OAHLLOKOSA-N	443.485	1.800	30	40	IDEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	14110187	PXPWUDFQNCKGQM-HXUWFJFHSA-N	426.454	1.367	30	40	IDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409405404	GYKMPTVROJUJCR-HTJBVVOSSA-N	429.385	1.596	30	40	IDEB	
Cc1cc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	585294241	RYTJUMHZVPGZAQ-CQSZACIVSA-N	440.533	1.260	30	40	IDEB	
C=CCn1c(=S)[nH]c2cc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1=O	9508706	JNCCBOTXYVGFHN-UHFFFAOYSA-N	444.538	1.865	30	40	IDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(OC)c(OC)c3)NC2)cc1	40387039	HXMTUPSPAVFCMO-UHFFFAOYSA-N	434.518	1.410	30	40	IDEB	
CC(C)[C@H](C#N)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1	89775747	VEOKKLPPNBDVRO-IBGZPJMESA-N	446.577	1.261	30	40	IDEB	
CC(=O)/C=c1\[nH]/c(=C/C=C\c2ccccc2)c(=O)n1/C=C1\C(=O)Oc2ccccc2C1=O	104301950	HTZDFEWGQAPOFD-CNMJRAEESA-N	426.428	1.683	30	40	IDEB	
COc1ccc(CCNC(=O)[C@@H]2CC(=O)N=C(N/N=C/c3ccco3)S2)cc1OC	2736087	QJVCLBRRWHPURU-QQZPLFJDSA-N	430.486	1.967	30	40	IDEB	
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)COP(=O)(O)O	4097471	BGSOJVFOEQLVMH-VWUMJDOOSA-N	442.445	1.899	30	40	IDEB	biogenic,in-man
C#CCn1/c(=N/C(=O)c2ccc3c(c2)OCCO3)sc2cc(S(N)(=O)=O)ccc21	16837316	DNVLYSMGVPHLMS-VZCXRCSSSA-N	429.479	1.496	30	40	IDEB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@H]43)cc21	1889252055	ZFVJWNUKUZTZHA-WMLDXEAASA-N	425.470	1.298	30	40	IDEB	
COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@@]4(O)O2)cc1	3624869	JSJOIGIVOQSWBO-ISKFKSNPSA-N	437.448	1.239	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	102740273	NNVSGDNXJFODKE-YDJIHCHBSA-N	442.491	1.930	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N(CCC#N)CCOC)n2C	72311458	ORIKBBXKYYVDTB-UHFFFAOYSA-N	449.577	1.925	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	13556009	FMOFFZDCCFYMKY-VLCBPTRESA-N	432.907	1.038	30	40	IDEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCCC[C@H]1C	585145925	YRPGJWIBXGTEJV-GGIVZEJRSA-N	439.537	1.355	30	40	IDEB	
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(=O)OC)cc2)[C@@H](C(=O)OCC=C)C(=O)C[C@]1(C)O	9288427	UZXMHGRJFLKSAR-XWQURZDVSA-N	430.453	1.971	30	40	IDEB	
C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCOC)c1	9544708	SWEIIPHYTSLABP-UHFFFAOYSA-N	432.498	1.987	30	40	IDEB	
C=CCN1/C(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	13625351	DCMQEJLSFPIAEW-ZSGLKTKSSA-N	426.516	1.609	30	40	IDEB	
C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)NC2=O)cc1Br	409040662	HJXZPWWDLJTNOL-UHFFFAOYSA-N	428.036	1.973	30	40	IDEB	
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C#N	79017712	UCIODHBJFXYDRN-AWEZNQCLSA-N	443.547	1.532	30	40	IDEB	
CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/N=C3\CSC(=O)N3)NC2=O)cc1	12080434	XIFVJVKFEBOYGB-NSHDSACASA-N	435.487	1.549	30	40	IDEB	
O=C(CN1C(=O)CCOc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12766085	HJIVVWNWNTVBEK-UHFFFAOYSA-N	442.497	1.911	30	40	IDEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409364834	MTWRUIADSOVQJK-UHFFFAOYSA-N	427.413	1.943	30	40	IDEB	
COc1ccc(C(=O)NCCCc2n[nH]c(N)c2C#N)cc1S(=O)(=O)N1CCCC1	9466980	NHOUNRKLNCIUIV-UHFFFAOYSA-N	432.506	1.019	30	40	IDEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N[C@H]1CCS(=O)(=O)C1	9590760	GOFOHMJLFCHFHL-AWEZNQCLSA-N	440.522	1.578	30	40	IDEB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12	409297311	KFCOYWGSDHHKDH-DICRZQGBSA-N	430.800	1.477	30	40	IDEB	
C=CCn1c(SCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	9003906	VJAUETKVAZEWDW-GFCCVEGCSA-N	441.600	1.944	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9042902	ACJVMERVPWWROC-DBVAXPRTSA-N	440.543	1.480	30	40	IDEB	
NC(=O)C1CCN(C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)CC1	8913975	OICPZZABNYSCCU-UHFFFAOYSA-N	439.493	1.453	30	40	IDEB	
COC(=O)C1=Cc2ccccc2[C@@H](C(C(=O)OC)C(=O)OC)[C@@](Cl)(C(=O)OC)C1=O	68603952	ZXFVAUYPDCSKDZ-XOBRGWDASA-N	438.816	1.022	30	40	IDEB	biogenic
COC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409358506	KXZDOQFKUMKCPT-UHFFFAOYSA-N	428.357	1.453	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@H](C)c1ccc2c(c1)OCCO2	17224499	BADFQZAHDMUVIA-CQSZACIVSA-N	439.468	1.988	30	40	IDEB	
CN(C)S(=O)(=O)c1cccc(C(=O)NC(=S)N(CCC#N)Cc2cccnc2)c1	3262428	FHNMAGREBFYEIP-UHFFFAOYSA-N	431.543	1.762	30	40	IDEB	
Cn1cccc1[C@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	9783104	CKNNIVHJCDRSFK-HXUWFJFHSA-N	441.557	1.567	30	40	IDEB	
CC(=O)c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	13130512	HOHVWTTYHFQONN-UHFFFAOYSA-N	433.511	1.456	30	40	IDEB	
CN(C)C(=O)CN1C(=O)[C@@H]2CC/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@H]2C1=O	100671610	DTYUAJBTVHJMOI-QJHUTNDBSA-N	432.393	1.144	30	40	IDEB	
CN/C(=N\C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)C(Cl)(Cl)Cl	6343396	GSSUQBAKCXIRPV-UHFFFAOYSA-N	428.725	1.836	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	9237011	OJIJMSMYZDCBJK-QNLHBCBFSA-N	442.515	1.560	30	40	IDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccc(Cl)cc1	16676066	MNTPHSUBFKHGSB-AFHODHPKSA-N	434.901	1.885	30	40	IDEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	34144487	WXAWNCDYPXVODT-RTHQPIBESA-N	435.517	1.670	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	100430812	BPBLWAOACBTLHZ-CXUMOHRFSA-N	427.545	1.831	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)NC(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1	104274631	TUMIOWCOXVEAAH-CVZTXRPJSA-N	442.478	1.248	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	105349819	ACJVMERVPWWROC-FEWSIAELSA-N	440.543	1.480	30	40	IDEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2ccc(N3CCOCC3)cc2)cc1	408720683	CDEFBTNETMPCBP-UCQKPKSFSA-N	445.487	1.887	30	40	IDEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1cccc([N+](=O)[O-])c1	8872356	KNPKRMUOWKRSIW-OEAKJJBVSA-N	428.453	1.289	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc(C#N)cc3OC)CC2)cc1	12902289	CFEGERDLXCFSTP-UHFFFAOYSA-N	445.497	1.487	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c(C)n1	13690541	SWUWNKIMLMIELU-FQEVSTJZSA-N	437.500	1.789	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302653	BDHNMUGIIQKEOJ-MNGLYYNBSA-N	426.516	1.200	30	40	IDEB	
CCCOc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	2316433	FYBVZZVBIKWMHW-UHFFFAOYSA-N	435.531	1.564	30	40	IDEB	
COc1cccc(/C=C2/SC(=S)N(/C=C(/C(C)=O)C(=O)NCC(=O)O)C2=O)c1O	8665137	OBGQGEXUEZREAX-ZTOLVXRJSA-N	436.467	1.276	30	40	IDEB	
C/C(Cl)=C/Cn1c(N/N=C2/C(=O)N(C)c3ccc(C)cc32)nc2c1c(=O)[nH]c(=O)n2C	8934418	ZCLPOOYKFAEKKL-RMTANATOSA-N	441.879	1.667	30	40	IDEB	
CCCCCCCCNC(=O)CNC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12	70673317	WIWJCKQOAWDOQO-ZMIKWESLSA-N	442.553	1.976	30	40	IDEB	biogenic
Cc1cccn2c(=O)c(/C=N/Nc3ncnc([N+](=O)[O-])c3N)c(NCc3ccco3)nc12	12779140	PBZJFRYJVAEZPK-PGGKNCGUSA-N	435.404	1.934	30	40	IDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C	102882291	SJPHGTDQNBPASD-CQGUWYRNSA-N	426.473	1.796	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	3406661	LTENZYUPBSBMBU-UHFFFAOYSA-N	449.510	1.025	30	40	IDEB	
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C/c2ccncc2)c(=O)n1CCCN1CCOCC1	33487681	NCSMGDKOIJDDOO-QTAZYSQYSA-N	440.569	1.145	30	40	IDEB	
CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O	102020281	SVQFZJWADQLRTK-SLFFLAALSA-N	435.528	1.968	30	40	IDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NC[C@@H]2CN(Cc3ccccc3)CCO2)cc1	18045030	KYOPJXVTOJJXRE-HXUWFJFHSA-N	429.542	1.782	30	40	IDEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	32634242	BPJPKNBDSIAQNS-VHLXVWNNSA-N	432.907	1.351	30	40	IDEB	
NC(=O)COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1	409216617	MTOXZMJXGYRDPZ-OYKKKHCWSA-N	448.487	1.184	30	40	IDEB	
C=CCN(C)C(=O)[C@@H]1C[C@@H](O)[C@H](O)[C@@H]2NC(=S)N(c3ccc(OC(F)(F)F)cc3)[C@H]12	8636388	LMUZJRPDJNZAAZ-QCODTGAPSA-N	445.463	1.403	30	40	IDEB	biogenic,in-vitro
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9290591	FAROFEPFIBSAFW-GHBQHLJCSA-N	447.332	1.915	30	40	IDEB	
CS(=O)(=O)c1ccc(S(=O)(=O)NCc2nc(-c3cccc(C#N)c3)c[nH]2)cc1F	95462109	RSBGQRUFCHCYAG-UHFFFAOYSA-N	434.474	1.969	30	40	IDEB	
N=C(N)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	104291256	BNYLDSTYMGXKHZ-NSMHLIOHSA-N	426.349	1.073	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	8675660	UFVMFWAWFNEFHN-UHFFFAOYSA-N	425.919	1.907	30	40	IDEB	
CNC(=O)c1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)C2CC2)cc1	12931685	KQQZGYMWGRGQRX-UHFFFAOYSA-N	440.525	1.730	30	40	IDEB	
C[C@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccc(C#N)cc1	14101826	WGUCPDZFPSEIDT-HNNXBMFYSA-N	430.511	1.514	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312635	OJIJMSMYZDCBJK-XDLPEBSCSA-N	442.515	1.560	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315356	JUTZGAXGVOZWTM-NYAYQYMKSA-N	428.507	1.720	30	40	IDEB	
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1OCC#N	106693596	HILPXNJPRYXDFY-ATVHPVEESA-N	431.470	1.883	30	40	IDEB	
COc1cc(Cl)cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O	6905967	BQSBESXKZWDOTP-CIAFOILYSA-N	449.899	1.358	30	40	IDEB	
COc1nc(N/N=C/c2cc(Br)cc(OC)c2O)nc(N2CCOCC2)n1	6905973	MSDORFQZENGUTO-GIJQJNRQSA-N	439.270	1.640	30	40	IDEB	
CN(CCC#N)C(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)NCc2ccco2)cc1	22357337	DUGOOPKJYRSYQX-JXMROGBWSA-N	431.470	1.687	30	40	IDEB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@H]12	409297316	KFCOYWGSDHHKDH-OLPIVMHESA-N	430.800	1.477	30	40	IDEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(C)c12	8764508	QWFWKYDIYVBCSZ-CVEARBPZSA-N	435.498	1.181	30	40	IDEB	biogenic
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NC3CC3)c2)c1	12694456	CBWWAUAPWYRQFF-UHFFFAOYSA-N	435.527	1.844	30	40	IDEB	
NC(=S)N/N=C(\CC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ncc([N+](=O)[O-])s1	104283495	PCMUBDCHCBHFNF-GIJQJNRQSA-N	437.419	1.360	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9045378	FUOMPEZBEMAZBI-VHLXVWNNSA-N	432.907	1.038	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9581068	ALXRTPJFCGKWDS-CMSRKXFBSA-N	432.907	1.815	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1	1888864272	DVFFOCCGEVXDAJ-UHFFFAOYSA-N	432.011	1.822	30	40	IDEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)c1C	9270716	VPYLKSCMBYSIEP-SFHVURJKSA-N	426.473	1.953	30	40	IDEB	
CN(C)CCN1[C@H]2CCN(C(=O)C3(C#N)CC3)CC[C@@H]2Oc2ccccc2S1(=O)=O	96145931	OTHFDWGFTSAOHG-IRXDYDNUSA-N	432.546	1.295	30	40	IDEB	
Cc1cc(NC(=O)CO/N=C(\N)CC(=O)N2CCO[C@H](C)C2)ccc1Br	89587481	VWEWXPFHZBOUIF-GFCCVEGCSA-N	427.299	1.622	30	40	IDEB	
CC(=O)O[C@@H]1[C@@]2(O)C3=C(C(=O)[C@@]14C[C@H]4C)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)C[C@@H]2[C@@]31C	35125929	KJZXTHWPZAGWHW-YPSADUJVSA-N	446.496	1.112	30	40	IDEB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(CC(=O)NC3(C#N)CCCCC3)CC2)c1	35288760	AXNNHKYRUKHSDN-UHFFFAOYSA-N	432.546	1.538	30	40	IDEB	
O=C(Cn1cc(Br)c(=O)[nH]c1=O)Nc1cccc(C#Cc2ccccn2)c1	40051126	KSMPJGTTYLACLQ-UHFFFAOYSA-N	425.242	1.733	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	102753177	NPWPUTIDUINSLN-WOOAAIBNSA-N	425.489	1.566	30	40	IDEB	
Cn1c2c(c(=O)n(C)c1=O)C(=O)[C@@H](/C=N/OCCOc1cccc(C(F)(F)F)c1)O2	12955670	OEGCNEAMNFFYDP-JZKLSJHFSA-N	427.335	1.128	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	20888883	QZTZLXWYEOEUTM-MJGOQNOKSA-N	438.546	1.395	30	40	IDEB	
C=C(C)Cn1c(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952569	MHVXXOPZADZQCG-UHFFFAOYSA-N	428.924	1.975	30	40	IDEB	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	40154087	ZNNHSFOGKYRJTB-MRXNPFEDSA-N	435.550	1.524	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](c2ccc(OC)cc2)c2nccn2C)cc1	29133513	SXSSWLFWDHZTFT-HXUWFJFHSA-N	438.509	1.860	30	40	IDEB	
O=C(COC(=O)c1n[nH]c2ccccc12)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	23943204	MRMAVCGIZIYGRJ-UHFFFAOYSA-N	441.469	1.829	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	100937136	XLYPMEZEIRYZNL-NIHJGPKUSA-N	442.515	1.560	30	40	IDEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310165	OGBSYQNTYGXYJC-QOXQEVATSA-N	429.907	1.872	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)NC(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1	104274621	TUMIOWCOXVEAAH-LWOZTNPUSA-N	442.478	1.248	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	13693791	AZDAZAJIJCIDJT-IBGZPJMESA-N	425.489	1.342	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cccnc3N3CCCC3)CC2)cc1	24574682	TYVMBFSOALHONW-UHFFFAOYSA-N	425.514	1.700	30	40	IDEB	
CC(C)C[C@@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	36705293	SVQFZJWADQLRTK-ZCNNSNEGSA-N	435.528	1.968	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	39888749	FZNCOOMWJPLXAV-OAHLLOKOSA-N	428.401	1.258	30	40	IDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1	102738549	QJQRNPDASKSOER-SELCWUDQSA-N	426.473	1.796	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	102753179	NPWPUTIDUINSLN-LFVOPCPISA-N	425.489	1.566	30	40	IDEB	
COC(=O)C(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)=C1Nc2ccccc2N1	12850612	UWGFJBXHFPBASZ-UHFFFAOYSA-N	435.392	1.317	30	40	IDEB	
N#Cc1c(CCCNC(=O)Cn2nnc3ccccc3c2=O)nn(-c2ccc(F)cc2)c1N	25163528	DTGGUOBVRHIEFN-UHFFFAOYSA-N	446.446	1.319	30	40	IDEB	
C/C(=N\OCC(=O)O[C@@H](C)C(=O)Nc1ccc(C(N)=O)cc1)c1ccc2c(c1)OCO2	12854322	LZJPWKQUPMIMHG-ZGUVFNMESA-N	427.413	1.825	30	40	IDEB	
CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	25848245	DMOVMLZYIOVMRU-UHFFFAOYSA-N	431.499	1.135	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COC(C)C)c1ccccc1	585158430	HBIRXVAPDNRIFT-BRABVMKYSA-N	428.493	1.056	30	40	IDEB	
CCCCCCCCCC[S@@](=O)C[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	43352408	WEIMMLJFQRUMOU-VJCKIQSSSA-N	441.594	1.751	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(CCC)c(=O)n(C)c2=O)nnc1-c1ccncc1	3350104	YCFBKNYWELOFJP-UHFFFAOYSA-N	441.517	1.354	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624823	WFPLGBSHGZJROI-FYYLOGMGSA-N	425.412	1.514	30	40	IDEB	
C=CCn1c(SCC(=O)N2CC(=O)NC(=O)C23CCCCC3)nnc1-c1ccncc1	8940031	WCGPWCNQURDWQQ-UHFFFAOYSA-N	440.529	1.806	30	40	IDEB	
C=CCN1CCN(C(=O)c2n[nH]c(=O)[nH]2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	19015626	NKPLDRRJRPSQAH-SFHVURJKSA-N	432.484	1.489	30	40	IDEB	
COc1ccc(N(CCC(N)=O)C(=O)CN2CCCN(Cc3ccc(C#N)cc3)CC2)cc1	21406517	URISNYBKTQGCOC-UHFFFAOYSA-N	449.555	1.983	30	40	IDEB	
C/C(=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1	8872355	BNXSGNDGMNHMFK-OEAKJJBVSA-N	428.453	1.289	30	40	IDEB	
COc1ccc2c(COC(=O)CNS(=O)(=O)c3ccccc3C#N)cc(=O)oc2c1	3433204	FYUNOLCBFGPZRX-UHFFFAOYSA-N	428.422	1.695	30	40	IDEB	
COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O	25197051	ZMSXRKCOSUMMEC-MUUSSLEPSA-N	447.516	1.739	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cnn(Cc3ccccc3)c2)CC1	9465965	UGYOZZYLGQWNCM-UHFFFAOYSA-N	435.509	1.950	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccc(C(N)=O)cc3[N+](=O)[O-])CC2)cc1	25175765	OGBBHSCVQBKKJZ-UHFFFAOYSA-N	429.458	1.072	30	40	IDEB	
CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(C)=O)[C@H](O)[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1	31475074	VCQRVYCLJARKLE-XQOWHXTBSA-N	448.512	1.072	30	40	IDEB	
N#Cc1cccc(NC(=O)c2cccc(NC(=O)Nc3cnn(CC(=O)NCCO)c3)c2)c1	72309866	FVRXTCUCDKMTAI-UHFFFAOYSA-N	447.455	1.760	30	40	IDEB	
C=CCNC(=S)NNC(=S)N=P(N1CCOCC1)(N1CCOCC1)C(C)(C)C	9144440	STGMLAGWSYRFHF-UHFFFAOYSA-N	448.599	1.920	30	40	IDEB	
CC(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9451179	AMSOHEQSMXODTP-PSEQUABUSA-N	426.516	1.513	30	40	IDEB	
Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)N(C)S(=O)(=O)N1	57730604	GVCGIOKUUHFYNP-HZPDHXFCSA-N	448.574	1.759	30	40	IDEB	
CC1(C)O[C@H]2O[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](OS(C)(=O)=O)[C@H]2O1	4896268	QHHBIUPRNKWTIR-TTZDDIAXSA-N	431.419	1.363	30	40	IDEB	
O=C(Cn1c(=O)cnc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35361656	LKIRDCHUIMXFAI-UHFFFAOYSA-N	425.470	1.506	30	40	IDEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCC3)CC1	35392965	MKQFFUNSDBATSX-UHFFFAOYSA-N	449.558	1.658	30	40	IDEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)c3ccc(C#N)cc3)CC2)c(C)c1	8825021	BWDLONKQUACYGP-UHFFFAOYSA-N	441.509	1.865	30	40	IDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	9374833	ONIUWGGWBLEMQX-QFIPXVFZSA-N	426.425	1.215	30	40	IDEB	
CN1CCc2c(C#N)c(SCC(=O)Nc3nccs3)nc(N3CCOCC3)c2C1	20648037	FFCXKRVXLLAUSH-UHFFFAOYSA-N	430.559	1.965	30	40	IDEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC(=O)O)c1ccccc12	27987828	NPEWQJQZLYARLN-QFIPXVFZSA-N	426.425	1.372	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1	67287762	MXFZREOLIBZORS-HXUWFJFHSA-N	430.505	1.288	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312630	ILWWVBLKLCCSSS-KMAXZNGKSA-N	428.488	1.170	30	40	IDEB	
CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	12552720	CTCPNLSOJHVXIY-UHFFFAOYSA-N	440.525	1.730	30	40	IDEB	
COCCNC(=O)/C(C#N)=c1\s/c(=C\c2sccc2C)c(=O)n1-c1ccccc1F	3248692	BCTRYRJKFOVPSY-YEBXKVFRSA-N	443.525	1.674	30	40	IDEB	
CCn1cnc2c1c(=O)n(CC(=O)Nc1sccc1C#N)c(=O)n2Cc1ccccc1	9714596	PNEUNVXSJQARFD-UHFFFAOYSA-N	434.481	2.000	30	40	IDEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1	13370188	BTRUFUWAVZSJBQ-GMJSKMFWSA-N	444.492	1.054	30	40	IDEB	
O=C(NCCS(=O)(=O)N1CCCC1)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1	19399849	CGSYEOWSUIAYKD-UHFFFAOYSA-N	449.536	1.823	30	40	IDEB	
CC(C)OC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@](C#N)(C(N)=O)[C@H]2C=CC(C(N)=O)=CN12	108520294	CHJWNHFNKBOQQK-MXTNKPTQSA-N	428.876	1.362	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)c1=O	7394505	UKTWWSASYDPNLU-SCUMNGBJSA-N	428.533	1.265	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	32634451	JGTIZASVYKTXEO-GTBJWYNWSA-N	443.522	1.952	30	40	IDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@H]1CS(=O)(=O)C[C@H]1O	72343168	QKYFPMDHJRMOQB-FCHUYYIVSA-N	435.505	1.502	30	40	IDEB	
CC1=NN(c2ccccc2)[C@H](O)/C1=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1	100846307	HRDINRAFVYVXHO-QWODIWHTSA-N	429.502	1.690	30	40	IDEB	
N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1	70902371	WBWKNEGJVCBVGB-UHFFFAOYSA-N	427.486	1.109	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	97997872	RBCLSYRDYAVQGI-XIYVOTBMSA-N	445.509	1.630	30	40	IDEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1I	408547900	AQICVWCPXUUXEM-XYOKQWHBSA-N	440.193	1.369	30	40	IDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1	585293250	DPXODKVJQWJXEZ-GJZGRUSLSA-N	443.533	1.525	30	40	IDEB	
COc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(OC)c1	9783250	ADVDWUKARQDJCT-UHFFFAOYSA-N	429.498	1.651	30	40	IDEB	
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@@H]1CCS(=O)(=O)C1	13127036	ZWHJNTYNIVLHCZ-SNVBAGLBSA-N	437.572	1.870	30	40	IDEB	
COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCNCCO)ccc1O	15022654	JYXGQVNGBCCNER-IBGZPJMESA-N	430.432	1.700	30	40	IDEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2nccc(C)n2)NCCc2c[nH]cn2)n1	14729881	LBOIIDKMNMOEGE-UHFFFAOYSA-N	425.522	1.834	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1	16177930	WSBPCATZYLGXTE-UHFFFAOYSA-N	439.491	1.718	30	40	IDEB	
C#CCOc1c(I)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1OCC	38207464	DMISZXOCQCABPR-LBPRGKRZSA-N	438.225	1.878	30	40	IDEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354761	ACHGPSIMIWPWKX-GFCCVEGCSA-N	427.413	1.942	30	40	IDEB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)sc2c1CC[C@H](C)C2	9911222	DWCDVVJLXGZJMF-LBPRGKRZSA-N	444.513	1.903	30	40	IDEB	
Cn1c(N)c(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c(=O)n(C)c1=O	27788749	PBORPWIEXJZSDJ-UHFFFAOYSA-O	449.318	1.558	30	40	IDEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1	40267203	TYDYSNDOISDVDV-IFXJQAMLSA-N	432.502	1.001	30	40	IDEB	
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NO	255970825	FAGYGQYGBIUTAJ-RYQLBKOJSA-N	448.520	1.329	30	40	IDEB	
N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3253405	HHLVQMCEGQGOEI-KGENOOAVSA-N	429.527	1.900	30	40	IDEB	
C=CCOc1ccccc1CN(C(=O)CN1CCNC(=O)C1)c1ccc2c(c1)OCCO2	57688361	ALAXQNZAGVNGPU-UHFFFAOYSA-N	437.496	1.988	30	40	IDEB	
COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CCC3)cc1	5956379	ALSHYYMPYTWOHG-MYGYKHERSA-N	444.509	1.226	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c1=O	10855457	UJXVKSJRVDNBIT-FQEVSTJZSA-N	426.473	1.576	30	40	IDEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1	13691852	KVBCPQJSPLXYGJ-SFHVURJKSA-N	426.473	1.953	30	40	IDEB	
Cc1cc(Br)ccc1NC(=O)C/N=C(\O)CN(C)[C@@H]1CCS(=O)(=O)C1	82055713	QJJMCMRDQXHWEX-CYBMUJFWSA-N	432.340	1.771	30	40	IDEB	
Cc1ccc(S(=O)(=O)OC[C@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1	85998715	FOQGPMGPNUYCOK-HDICACEKSA-N	430.500	1.136	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	102739182	PHSFAVIHQGYIGZ-YDJIHCHBSA-N	437.500	1.632	30	40	IDEB	
CC(C)OC(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN21	6499422	CHJWNHFNKBOQQK-OPOADAIRSA-N	428.876	1.362	30	40	IDEB	
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)COS(C)(=O)=O	8789270	TZEYKLAAPSZABE-CWNVBEKCSA-N	438.542	1.542	30	40	IDEB	biogenic
CCN(CC)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9580680	JJEVRHORUMNGOE-HCKAZOGZSA-N	439.559	1.999	30	40	IDEB	
N#Cc1ccc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c([N+](=O)[O-])c1	32808458	NWGHQGHEFFXQNQ-UHFFFAOYSA-N	428.430	1.147	30	40	IDEB	
C[C@@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1888860370	NXHGOSIKOVCNPE-WMZHIEFXSA-N	427.545	1.473	30	40	IDEB	
N#Cc1ccccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	3348676	LQNRHMROJYDNTQ-UHFFFAOYSA-N	429.454	1.375	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)c1=O	7394506	UKTWWSASYDPNLU-LRYXAPPNSA-N	428.533	1.265	30	40	IDEB	
CC(=O)NCCNC(=O)c1cccc(N2CC(=O)C(c3nc4ccccc4s3)=C2N)c1	13073221	CWVIRWSJRGRNCW-UHFFFAOYSA-N	435.509	1.879	30	40	IDEB	
Cc1nn(CCC#N)c(C)c1CCC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1	24779076	YBQDCSUTBAJASJ-UHFFFAOYSA-N	433.520	1.671	30	40	IDEB	
CN(CCC#N)C(=O)CNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	9476670	OBJKSYSLNLZSKG-AWEZNQCLSA-N	426.926	1.229	30	40	IDEB	
NC(=S)N/N=C/c1ccc(N2CCN(c3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1	59488544	VBNGIWZNDJVKSR-SRZZPIQSSA-N	428.474	1.817	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(N2CC(=O)N(CC(F)(F)F)C2=O)CC1	585148518	QNENTYPJQIHNJE-UHFFFAOYSA-N	430.408	1.538	30	40	IDEB	
Cc1cccc(OCCNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1	9869367	PTGSZKMHMIAWNZ-UHFFFAOYSA-N	428.514	1.962	30	40	IDEB	
C=CCNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2OC(F)F)c(=O)n1CCCOC	12566881	HKPGCUNFABGUBF-QOUINGLLSA-N	449.479	1.353	30	40	IDEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	253388228	CDZUQIFWCXAIFB-VWPVRHJQSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)COS(=O)(=O)O	15114705	IWIJFUQFXLWZIA-YMLCXZJMSA-N	440.514	1.817	30	40	IDEB	biogenic
O=C1C(NC(=O)C2CCCCC2)=C(N2CC2)C(=O)C(NC(=O)C2CCCCC2)=C1N1CC1	8214631	NJBBYUQBQYMYPX-UHFFFAOYSA-N	440.544	1.586	30	40	IDEB	
COc1ccc(CN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)cc1OC	40387448	HTPQGGSUBIBAGD-UHFFFAOYSA-N	448.530	1.363	30	40	IDEB	
Cn1c(C(=O)/C=C/c2nc3c(c(=O)[nH]c(=O)n3C)n2C)nc2cc(C(F)(F)F)ccc21	95468056	XSUJVEFQIBWWBI-VOTSOKGWSA-N	432.362	1.762	30	40	IDEB	
C[C@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1888860371	NXHGOSIKOVCNPE-XXBNENTESA-N	427.545	1.473	30	40	IDEB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@H]43)cc21	1889252054	ZFVJWNUKUZTZHA-RHSMWYFYSA-N	425.470	1.298	30	40	IDEB	
CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OCC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	1301548	JAXCIMKSQQPRMG-QHCPKHFHSA-N	440.452	1.605	30	40	IDEB	
N#Cc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1	31773061	JDRVJZYGPSXALJ-KRWDZBQOSA-N	440.524	1.320	30	40	IDEB	
CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nc2c1c(=O)n(C)c(=O)n2C	35312947	VTBDUONTOMUNAY-UHFFFAOYSA-N	432.531	1.734	30	40	IDEB	
COc1cccc(C=Nn2c(O)nc3ccccc3c2=O)c1OCC(=O)N1CCOCC1	409349996	SFPUUNADXKNUDP-UHFFFAOYSA-N	438.440	1.231	30	40	IDEB	
N#Cc1ccsc1NC(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O	14678503	LXIYMQDPTDUXNT-UHFFFAOYSA-N	434.499	1.521	30	40	IDEB	
Cc1noc(C)c1CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	32912003	YNPQUTYMJHKADH-UHFFFAOYSA-N	431.518	1.128	30	40	IDEB	
CC(C)N(Cc1ccccc1)C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1	8937427	KXFZZOCANZUOFO-UHFFFAOYSA-N	429.498	1.817	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	8995631	PTCKZDIUMDEPJO-VQNNVXSESA-N	426.516	1.484	30	40	IDEB	
COC(=O)C[C@H]1SC(=O)N/C1=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	16778982	IIELPZNJQXBZGZ-VXGBXAGGSA-N	449.514	1.613	30	40	IDEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)C[C@H](C)O1	59489998	SIGHGFDZJOXNGN-KBPBESRZSA-N	425.511	1.886	30	40	IDEB	
C=CCNC(=O)/C(C#N)=c1\s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CCCOC	96400395	DTDJUDINGSJEPC-XXNLHLTISA-N	449.479	1.353	30	40	IDEB	
C[C@H]1Oc2ccccc2O[C@H]1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1888860368	NXHGOSIKOVCNPE-AUSIDOKSSA-N	427.545	1.473	30	40	IDEB	
O=C(c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N(CCO)Cc1ccccc1	2958979	IZQACCUTDNQMGL-RTBURBONSA-N	445.566	1.811	30	40	IDEB	
CC1(C)O[C@@H]2[C@H](O[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2OS(C)(=O)=O)O1	4896267	QHHBIUPRNKWTIR-KNCOVGOOSA-N	431.419	1.363	30	40	IDEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN([C@@H](C)C(=O)Nc2cccc(C#N)c2)CC1	13008537	YGKIASSFVCAYSX-HNNXBMFYSA-N	431.518	1.887	30	40	IDEB	
C[C@]12CC(=O)[C@@]3(SC(N)=O)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	17311169	PAGCROMWLHJGJK-ZUCLMVRBSA-N	435.542	1.924	30	40	IDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1	9508052	ZKWPQYKLZMMYQY-UHFFFAOYSA-N	438.805	1.563	30	40	IDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1	31829829	RSGQPVTWCUZOBU-UHFFFAOYSA-N	435.465	1.896	30	40	IDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1	9436633	HUOOVFZWZMKAKU-GOSISDBHSA-N	428.397	1.888	30	40	IDEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC(=O)NCc3ccco3)nnc12	3365184	QJADFWSJMRZADO-UHFFFAOYSA-N	438.469	1.941	30	40	IDEB	
O=[N+]([O-])c1ccc(C#Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1	4265605	PODDFFHCMFVUHD-UHFFFAOYSA-N	428.356	1.396	30	40	IDEB	biogenic
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3c(F)cccc3F)N2)cc1OC	71284715	ZXDFXUKBZDBHPL-WUJFOHIQSA-N	431.399	1.789	30	40	IDEB	
COCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccc(Br)cc3c(=O)n12	3172138	LYLRDKSHKYFBOG-UHFFFAOYSA-N	441.245	1.777	30	40	IDEB	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8972917	FHZXHBLJVVWHKE-FQIOEHTJSA-N	448.483	1.618	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	9045388	FUOMPEZBEMAZBI-VLCBPTRESA-N	432.907	1.038	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1	17846793	SNNAOHUPQVIZQS-UHFFFAOYSA-N	442.541	1.470	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	13727634	SYKXENKKJSGWHO-IBGZPJMESA-N	425.489	1.722	30	40	IDEB	
N#Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1	31773055	CVOJLBVPHIGZCX-INIZCTEOSA-N	440.524	1.320	30	40	IDEB	
C#CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1I	59139493	DJRKGKSWFDJSBV-UHFFFAOYSA-N	440.262	1.902	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	102740377	LYYBYYBPHSTYTH-LFVOPCPISA-N	428.489	1.774	30	40	IDEB	
O=C1NC(=S)N=C(O)/C1=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	2546188	DYMRQWPYFCBFCH-UHFFFAOYSA-N	429.483	1.577	30	40	IDEB	
CCOC(=O)Cn1c(=O)c(C#N)cn(N(C)c2ncc(C(F)(F)F)cc2Cl)c1=O	3116912	SMABHJYFOMMERB-UHFFFAOYSA-N	431.758	1.411	30	40	IDEB	
CCc1c(C)sc(NC(=O)[C@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c1C#N	57730631	MVCVLXGCFDHOTB-JKSUJKDBSA-N	436.563	1.751	30	40	IDEB	
COc1ccccc1[C@@H]1/C(=C(\O)c2c(C)n[nH]c2C)C(=O)C(=O)N1CCN1CCOCC1	102752229	QDQNHQGJYTWSKU-YDJIHCHBSA-N	440.500	1.789	30	40	IDEB	
COCc1nn2c(nnc3c(=O)n([C@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40392222	BKNZCMJGGSAQSU-CQSZACIVSA-N	429.433	1.947	30	40	IDEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C#N)[C@H]1c1ccccc1	2274990	RZJHQULBEIBGTI-CWDSQJGSSA-N	429.501	1.901	30	40	IDEB	
CC(=O)C1=CC[C@H](NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)C=C1	11845038	IZTXFFFGPOBRFX-GOSISDBHSA-N	432.480	1.661	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCCO)CC2)c(C#N)c2c1COC(C)(C)C2	20650541	HNLWANVLXOEBJC-UHFFFAOYSA-N	443.548	1.075	30	40	IDEB	
NC(=S)N/N=C/c1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c([N+](=O)[O-])c1	59488543	FTNALDXWXIYWIU-UDWIEESQSA-N	429.462	1.997	30	40	IDEB	
N#Cc1ccnc(O[C@H]2CCN(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)C2)c1	238812568	AQURWBNTLAZQPN-SFHVURJKSA-N	442.497	1.268	30	40	IDEB	
NC(=O)COc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCC3)[nH]2)cc1	409216883	PKVAVTTYDKPRLS-OYKKKHCWSA-N	432.488	1.947	30	40	IDEB	
C#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1)c1ccccc1	89917299	XRTVHWJLSZXRAS-UWJYYQICSA-N	427.482	1.793	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431774	AJBSKPXAYYUJSZ-VOYBIJALSA-N	429.561	1.933	30	40	IDEB	
N#CC1(C(=O)N2CCC3(CC2)O[C@H](C(=O)N2CCOCC2)Cn2ccnc23)CCCC1	2055716095	YXMOCYYDXCKQNF-KRWDZBQOSA-N	427.505	1.042	30	40	IDEB	
O=C1CS/C(=N\N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)N1	9244799	LQFDWEZCCJJFHR-SECBINFHSA-N	442.320	1.499	30	40	IDEB	
C=CCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OC)c(OC)c2)n(C)c1=O	13135648	VFJJIIBWESADNX-UHFFFAOYSA-N	425.489	1.553	30	40	IDEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1CCCC2	20592267	HBCPINGTZZHKHT-UHFFFAOYSA-N	439.560	1.538	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCCC1	100430760	MXEJBYRBGNZQEX-YBZAYSDLSA-N	427.545	1.831	30	40	IDEB	
Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)nnc1C1CC1	9713565	AVPKLHWVZSOAQI-UHFFFAOYSA-N	446.558	1.189	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1	67287765	MXFZREOLIBZORS-FQEVSTJZSA-N	430.505	1.288	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	32634888	IPWLPJMYFQDYCL-ZNLOWLRUSA-N	425.532	1.813	30	40	IDEB	
N/C(=N\N=C\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	3012505	CYKAOIYHIOLQBW-QPCOYWRUSA-N	440.437	1.827	30	40	IDEB	
COC(=O)c1ccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C#N)cc2)cc1	9679661	KGOVMDCRPCCUBG-UHFFFAOYSA-N	445.435	1.933	30	40	IDEB	
C[C@@H](OC(=O)c1ccc(CN2C(=O)CNC2=O)cc1)C(=O)N(C)C1(C#N)CCCCC1	18591680	RZSMXEGIFUWYGB-OAHLLOKOSA-N	426.473	1.969	30	40	IDEB	
CCn1c(=O)n(C[C@H](O)COc2ccc(C#N)cc2)c2cc(S(=O)(=O)N(C)C)ccc21	23148928	DCPPROQGCYMUCZ-INIZCTEOSA-N	444.513	1.385	30	40	IDEB	
N#CC1(NC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCCC1	36321636	ZYJIHFBLYQQEHI-UHFFFAOYSA-N	430.574	1.824	30	40	IDEB	
CC(=O)/C=c1/[nH]/c(=C/C=C\c2ccccc2)c(=O)n1/C=C1\C(=O)Oc2ccccc2C1=O	104301944	HTZDFEWGQAPOFD-JFQMCKOQSA-N	426.428	1.683	30	40	IDEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2-n2cncn2)cc1	48234924	JZMYZHMTOQRIPU-UHFFFAOYSA-N	427.490	1.791	30	40	IDEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408885	RYWMQNKGRYBLMN-KMNSEVKQSA-N	443.412	1.685	30	40	IDEB	
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	4039073	BQSAKGGSQDRDBJ-NRFANRHFSA-N	447.495	1.948	30	40	IDEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	34853909	PFTHWDJLVVPCIT-UHFFFAOYSA-N	429.458	1.411	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(F)cc2)c(C)n1	102738793	FSBGYPVRMFZPOY-NHFXJNLRSA-N	440.475	1.986	30	40	IDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	409345017	KAXIBGRYLZDGNO-UHFFFAOYSA-N	438.440	1.231	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9581064	ALXRTPJFCGKWDS-LROIWZQWSA-N	432.907	1.815	30	40	IDEB	
Cc1ccc(C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1S(=O)(=O)N1CCOCC1	9664978	IRXVLFTUUSJLHR-UHFFFAOYSA-N	443.481	1.683	30	40	IDEB	
CN1C(=O)[C@@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192940	GPLNJOKXQBWTAY-VWLOTQADSA-N	447.491	1.728	30	40	IDEB	
CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3nc(C)no3)CC2)c(C#N)c1C	78995945	MQQFYKNZXOQGDS-UHFFFAOYSA-N	432.506	1.553	30	40	IDEB	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O	540452765	BMCFXKLDJFBGMX-UHFFFAOYSA-N	432.440	1.958	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	13722557	VHPPHDHSZWOZGV-LJQANCHMSA-N	425.489	1.722	30	40	IDEB	
C[C@@H]1CN(S(=O)(=O)c2ccc(C#N)cc2)CCN1S(=O)(=O)c1ccc(C#N)cc1	14101825	WGUCPDZFPSEIDT-OAHLLOKOSA-N	430.511	1.514	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C\c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)n(C)c1=O	33334819	ZVRVIEIEOMBSFD-UUYOSTAYSA-N	433.428	1.836	30	40	IDEB	
C=CCc1cc(CNC(=O)N[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)cc(OC)c1OC	569373305	QBKMLWMNWZNERJ-QGZVFWFLSA-N	440.566	1.502	30	40	IDEB	
COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCC(=O)O	12867778	GQSSXLYPQGITGZ-MRXNPFEDSA-N	441.440	1.736	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccccn1	102751005	FLGWVXJLRRXPGB-WOOAAIBNSA-N	436.468	1.900	30	40	IDEB	
C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OS(=O)(=O)c1ccccc1	409065717	IZVKHCUTQVXXPQ-UHFFFAOYSA-N	442.449	1.941	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	35314720	NQJBWKLNWSXJTP-AUFFKQJYSA-N	441.503	1.693	30	40	IDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	101310203	LFWNPCGDURULSC-IJZWUNAWSA-N	434.923	1.605	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9348110	QKSFSFXEPGTZJU-SUUAPBBVSA-N	442.515	1.560	30	40	IDEB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2	9726259	OKMRBLUXWPBUCX-UHFFFAOYSA-N	440.485	1.378	30	40	IDEB	
C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1	9787447	FCRVNTSBYDKCKB-CQSZACIVSA-N	440.481	1.947	30	40	IDEB	
COC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1	206606746	LJPFVUYUNBLRRZ-UHFFFAOYSA-N	430.490	1.721	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245230181	MXEJBYRBGNZQEX-LJTNYMJHSA-N	427.545	1.831	30	40	IDEB	
CC(=O)NC1=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C(=O)c2ccccc2C1=O	12364252	FYKURLQGRBCBNG-UHFFFAOYSA-N	433.464	1.960	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)OC)C(=O)NC1=S	408901653	GZNVWYIWAFSYQT-XYOKQWHBSA-N	439.287	1.814	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)CC1	1888876276	CYURLZMJEVICIT-UHFFFAOYSA-N	433.574	1.042	30	40	IDEB	
N=C(NN)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc([N+](=O)[O-])cc1	5398934	JLZNUVZPZKKHAB-IZVPMIMASA-N	430.812	1.322	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	9348108	QKSFSFXEPGTZJU-NFVGTTHASA-N	442.515	1.560	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCCC2	20648170	CQDSVJIABYMMRA-KRWDZBQOSA-N	439.560	1.899	30	40	IDEB	
C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223329763	YUPLEDQQBUYBKX-NRFANRHFSA-N	429.542	1.950	30	40	IDEB	
COc1ccc(C(=O)N[C@H](C)c2nnc(SCC(=O)/N=C3/NCCS3)n2C)cc1	9263914	RCHNWCWRQCAVIB-LLVKDONJSA-N	434.547	1.626	30	40	IDEB	
N#CCCN(C(=O)COC(=O)CNC(=O)c1cccc(F)c1)c1ccc2c(c1)OCCO2	9383882	YKORRXVXXMVUJJ-UHFFFAOYSA-N	441.415	1.817	30	40	IDEB	
COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(C(=O)OC)c1	100418425	GRHLNUWLKKOVSW-CQSZACIVSA-N	428.441	1.978	30	40	IDEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)s1	102881599	JXTAHMSULWLICO-HVESIFNPSA-N	428.514	1.909	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc2nnn(OCC(=O)Nc3cccc(C#N)c3)c2c1	2636257	SCXFVENYQZYDMK-UHFFFAOYSA-N	428.474	1.401	30	40	IDEB	
COc1cc(-c2cc(C(=O)N3CCc4[nH]c(=O)c(C#N)cc4C3)[nH]n2)cc(OC)c1OC	225683306	JNWCQCAPPKTXSD-UHFFFAOYSA-N	435.440	1.861	30	40	IDEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	8997114	HWZDHWODRQMPTN-FXDIGPMBSA-N	425.532	1.609	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1	9120493	QOCQLCOCZMNSMA-SOFGYWHQSA-N	425.466	1.833	30	40	IDEB	
N#C[C@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(N)=O)nc2)CC1	95406071	PGWBGCPUTJZEDX-QGZVFWFLSA-N	428.290	1.966	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	105349315	XHYLTWBZFWJZAV-XTYLXKIBSA-N	426.516	1.484	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	102738408	KCROHRQSGOLVGQ-YDJIHCHBSA-N	442.491	1.930	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	245225946	AWGRGEXWNNGUTK-DLRJPAPCSA-N	428.876	1.362	30	40	IDEB	
CCOC(=O)c1c(NC(C)=O)sc2c(Cl)c(/C=N/C(CO)(CO)CO)ccc12	9943077	ZAQXLLBCEQKFIY-CGOBSMCZSA-N	428.894	1.824	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c(C)n1	13733097	VHSBEQFMRRVOFX-IBGZPJMESA-N	426.473	1.987	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCCCC3)C2=O)CC1	23385140	RLHKFTCMGWSDKL-UHFFFAOYSA-N	431.518	1.077	30	40	IDEB	
Cc1nn(C)cc1[C@@H]1C[C@H](C(=O)Nc2sc3c(c2C#N)CCCC3)N(C)S(=O)(=O)N1	57730598	GVCGIOKUUHFYNP-JKSUJKDBSA-N	448.574	1.759	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)c1ccccc1)c1ccccc1O	9110933	QDPSOOIGEPAXSZ-VEMXNMSTSA-N	434.456	1.699	30	40	IDEB	
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	12986479	ITIMRQRKBPLBMP-HNNXBMFYSA-N	449.554	1.802	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	13814107	JQUCSJTXJNTFBZ-WZHXCRBMSA-N	440.543	1.590	30	40	IDEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCC2	5956393	AAFKCAQQVXSMPT-FAJAVTLNSA-N	448.928	1.871	30	40	IDEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CCC(=O)Nc2sccc2C#N)CC1	12759633	UENADCUNHJOQDM-UHFFFAOYSA-N	437.547	1.950	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	13556012	FMOFFZDCCFYMKY-VHLXVWNNSA-N	432.907	1.038	30	40	IDEB	
C[C@H]1CN(S(=O)(=O)c2ccccc2C#N)CCN1S(=O)(=O)c1ccccc1C#N	14101830	XDVBFMBXNDONCS-HNNXBMFYSA-N	430.511	1.514	30	40	IDEB	
C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2scc(C3CC3)c2c1=O	3447241	SNGLSPGRULDSCX-GFCCVEGCSA-N	439.584	1.917	30	40	IDEB	
C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	9404145	VHHJRQFPDDZDMG-UHFFFAOYSA-N	435.527	1.949	30	40	IDEB	
Cc1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	20592252	KCVMAMCOAZTJEZ-MRXNPFEDSA-N	441.532	1.057	30	40	IDEB	
COc1cccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102741794	OALJAVUHIFCABT-NHFXJNLRSA-N	440.500	1.789	30	40	IDEB	
Cc1ccc(N2C(=O)[C@H](/C=N\NS(=O)(=O)c3ccc(C)cc3)C(=O)NC2=S)cc1	408760050	QRDHIAWMFJZQDU-IWEBCOIVSA-N	430.511	1.632	30	40	IDEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)O	409342534	GTVOYWCMTNIFON-UHFFFAOYSA-N	428.357	1.755	30	40	IDEB	
Cc1ccc2nc([C@H](C#N)C(=O)c3nc(N4CCN(C)CC4)ncc3Cl)[nH]c(=O)c2c1	3186731	NTUYDJYSTNQGNL-CQSZACIVSA-N	437.891	1.917	30	40	IDEB	
N#Cc1ccccc1NC(=O)COC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	3260132	FXSCVZASZBVARY-UHFFFAOYSA-N	429.454	1.375	30	40	IDEB	
C=C(C)CN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326688	UDWKADNBXKLLFW-KOSHJBKYSA-N	440.544	1.626	30	40	IDEB	
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317861	QLSVAKOZFOTQMK-IDNUSFOCSA-N	436.296	1.913	30	40	IDEB	
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COP(=O)(O)O	256299756	JDOZJEUDSLGTLU-KSKPGIFSSA-N	440.429	1.675	30	40	IDEB	in-vitro
COc1ccc(NC(=O)C[N+]23CC[N+](CC(=O)Nc4ccc(OC)cc4)(CC2)CC3)cc1	2280034	QDWYHQNTWZZVSQ-UHFFFAOYSA-P	440.544	1.942	30	40	IDEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC	8694753	UMKFDYIKSSSRRR-PXLXIMEGSA-N	443.508	1.398	30	40	IDEB	
N#Cc1ccc(CN2CCN(CC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1	32665108	HIFMLNIAUKXLGF-UHFFFAOYSA-N	435.484	1.795	30	40	IDEB	
C=CCn1c(=O)/c(=C\c2ccc(OC)cc2)s/c1=C(/C#N)c1nnc2n1CCCCC2	34876278	KARIBKXYCDWNSC-IVSMOVAOSA-N	433.537	1.974	30	40	IDEB	
CC(C)CNC(=O)CO/N=C(/N)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1	79013821	BHVDXVLUXGMBBF-UHFFFAOYSA-N	428.512	1.956	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245230081	LHNASHGAKRZJRY-LIXITEDJSA-N	429.542	1.616	30	40	IDEB	
Cn1cccc1[C@@H]1CCCN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	13126678	CKNNIVHJCDRSFK-FQEVSTJZSA-N	441.557	1.567	30	40	IDEB	
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OCC(=O)N1CCOCC1	3576997	CFMBVNWZMBHKRG-ZVHZXABRSA-N	436.468	1.833	30	40	IDEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(O)c(O)c2)c(=O)n1-c1ccccc1	12624685	QOQOGZSQCDJDRK-KELYRIONSA-N	433.489	1.436	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@@]4(CCc5ccccc54)C3=O)CC2)cc1	12868849	SRPYUVGJNZLLAB-RUZDIDTESA-N	443.507	1.596	30	40	IDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9487742	JJEVRHORUMNGOE-SBOQUQFBSA-N	439.559	1.999	30	40	IDEB	
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(=S)c2C#N)CCC3)cc1	5956383	ALSHYYMPYTWOHG-KTIPNOMGSA-N	444.509	1.226	30	40	IDEB	
C=CCNC(=O)/C(C#N)=c1/s/c(=C\c2ccc(OC(F)F)cc2)c(=O)n1CCCOC	102963249	DTDJUDINGSJEPC-LJXPKCHNSA-N	449.479	1.353	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccc(C)cn3c2=O)SC1=S	2370560	MMOJQZGMJDFPJA-PTNGSMBKSA-N	446.554	1.811	30	40	IDEB	
C#CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@H](C)C2)c1	13287653	CVIUYYYPERVIFG-BETUJISGSA-N	428.894	1.044	30	40	IDEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@H]1CS(=O)(=O)C[C@H]1O	104074064	UNLKRMXGPYZUGA-GXTWGEPZSA-N	425.919	1.133	30	40	IDEB	
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1N=Cc1ccccc1O	254301226	YRGAVHUHWLVGEC-UHFFFAOYSA-N	435.436	1.303	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(N)=O)C(=O)O)ccc3C2=O)c1	8791207	LPPVWOWMDWYMQC-PKXKBNNOSA-N	440.408	1.135	30	40	IDEB	biogenic
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(c2ncc([N+](=O)[O-])cc2C#N)CC1	32806236	SCTHUZWRSHDBGG-UHFFFAOYSA-N	432.418	1.589	30	40	IDEB	
CC[C@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](CC)CO	97944604	MDZQPNRDHKJTOS-HTQZYQBOSA-N	432.308	1.302	30	40	IDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@@H]1c1ccc(C(=O)OC)cc1	102961241	UZXMHGRJFLKSAR-GBPOLFSSSA-N	430.453	1.971	30	40	IDEB	
CN(C(=O)COc1ccc(S(=O)(=O)N2CCCC2)cc1C(N)=O)C1(C#N)CCCCC1	12816492	RBNVHVURJUUHDQ-UHFFFAOYSA-N	448.545	1.634	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCCO)CC2)nc(-c2ccco2)c2c1CCCC2	20649192	RNDJUOMRZFBQMC-UHFFFAOYSA-N	437.500	1.239	30	40	IDEB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)cc21	1889252056	ZFVJWNUKUZTZHA-YOEHRIQHSA-N	425.470	1.298	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1	102857020	PBOKUHSHROIFIQ-ASBZNUFUSA-N	436.468	1.990	30	40	IDEB	
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@@H]4[C@@H](NC(=O)N5CCOCC5)CO[C@H]34)n2)c1	8297378	LRIHDQKTFJAFSC-VNTMZGSJSA-N	436.472	1.004	30	40	IDEB	biogenic,in-vitro
C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C	13109058	QEWSSXYLXVYKRM-LLVKDONJSA-N	430.490	1.376	30	40	IDEB	
COc1cc2c(cc1OC)CN(C(=O)CN(c1cccc(C#N)c1)S(C)(=O)=O)CC2	23617560	IYYIOGLYVUKORS-UHFFFAOYSA-N	429.498	1.926	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccc(Cn3ccnc3)c2)CC1	40115115	ZIHLLWVPGRHTFY-UHFFFAOYSA-N	435.509	1.950	30	40	IDEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	100326743	QWNLVFJAYZOLCD-GRDNDAEWSA-N	436.807	1.835	30	40	IDEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	107823080	NGIMELZFWLJVKQ-DEDYPNTBSA-N	428.453	1.671	30	40	IDEB	
CCc1nc(N2CCN(C(=O)CNC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	9435735	WNLWTYMWDVUHRF-QGZVFWFLSA-N	441.576	1.784	30	40	IDEB	
COc1ccc(OC)c(S(=O)(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)c1	17095406	JPCAHHSSQOICNW-LDADJPATSA-N	427.504	1.778	30	40	IDEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	8442809	ZTQBTAJDFFMYKI-UDWIEESQSA-N	448.871	1.552	30	40	IDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(NC(C)=O)cc3)NC2)cc1	19959156	PFMVDUKLSVKZFP-UHFFFAOYSA-N	431.518	1.351	30	40	IDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102741475	MYYFUHLVUHFLJT-LFVOPCPISA-N	438.484	1.863	30	40	IDEB	
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2[nH]nc(N3CCOCC3)c2C#N)c1	1523981082	UVJJWXCBLIYWDU-UHFFFAOYSA-N	432.506	1.399	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624820	WFPLGBSHGZJROI-GMAHTHKFSA-N	425.412	1.514	30	40	IDEB	
CC(=O)O[C@H]1CO[C@@H](OC2=CC(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	8740047	PBVBOLVTNHFTRS-WJMWBRGCSA-N	432.381	1.118	30	40	IDEB	biogenic
C=C(C)CNC(=S)NCCCN1CCN(CCCNC(=S)NCC(=C)C)CC1	19690755	WHFCWTVWKHZFGM-UHFFFAOYSA-N	426.700	1.465	30	40	IDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O	102127973	KEHFKXOWBBMBIF-VXGBXAGGSA-N	433.486	1.987	30	40	IDEB	
N#Cc1cn(CCCCCCCCCCCCn2cc(C#N)c(=O)[nH]c2=O)c(=O)[nH]c1=O	8431366	GADDJUUFYOMZSO-UHFFFAOYSA-N	440.504	1.731	30	40	IDEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@@H]3O)c(C)c12	8764509	QWFWKYDIYVBCSZ-HOTGVXAUSA-N	435.498	1.181	30	40	IDEB	biogenic
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2[C@H]2CCS(=O)(=O)C2)c1	48354604	NKCMWJRXWRAMBB-HNNXBMFYSA-N	438.531	1.268	30	40	IDEB	
COc1cccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)c1	102741795	OALJAVUHIFCABT-YDJIHCHBSA-N	440.500	1.789	30	40	IDEB	
C=CCn1c(SCC(=O)c2ccc3c(c2)NC(=O)CO3)nnc1[C@@H]1CCS(=O)(=O)C1	12927423	HYOZSJKOYWZXEQ-CYBMUJFWSA-N	448.526	1.672	30	40	IDEB	
N#C/N=C1\NCN(Cc2ccccc2)CN1CN1CN(Cc2ccccc2)CN=C1NC#N	19320393	MEFABQKAYMFGOU-UHFFFAOYSA-N	442.531	1.263	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc([N+](=O)[O-])cc3)NC(=O)N2)CC1	67286422	QPMBQBZAFRHIBC-IBGZPJMESA-N	429.477	1.570	30	40	IDEB	
N#CCC(=O)Nc1ccc(C(=O)OCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)cc1	2643154	HPVQOUNSVOPBIB-UHFFFAOYSA-N	438.396	1.815	30	40	IDEB	
COc1cc(/C=N/N=C(\N)c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C	14257298	DBQFYJQFDQDWEU-LSFURLLWSA-N	439.388	1.836	30	40	IDEB	
CCCCCCCn1c(CN2CCN(C(=O)OCC)CC2)nc2c1c(=O)n(C)c(=O)n2C	96019741	FHYFUBGDSGRFID-UHFFFAOYSA-N	448.568	1.678	30	40	IDEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C1=O	409125742	FCESKVJSZHHKCZ-XYOKQWHBSA-N	442.209	1.922	30	40	IDEB	
Cn1cnc2c(N3CCC(OCC#CCN4CCN(c5ccccn5)CC4)CC3)ncnc21	1889214607	CLJUZEUZZUBWAC-UHFFFAOYSA-N	446.559	1.569	30	40	IDEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029651	BBWKTKLCLZHSJW-CEGNMAFCSA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc23)CC1	9714542	DPLDFSMTKAJPJV-UHFFFAOYSA-N	430.512	1.933	30	40	IDEB	
Cc1cc(NC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)n(CCC#N)n1	48290776	QIZHKDGALGUATB-UHFFFAOYSA-N	443.533	1.814	30	40	IDEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404661	FDKVNKOABXODJQ-RUUSSUOPSA-N	428.441	1.785	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCCc2ccc(Cl)cc2Cl)c1=O	9125086	JQXCEFNXUTZGDU-UHFFFAOYSA-N	439.299	1.209	30	40	IDEB	
CC#CC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1	14968550	WAIXOOKOLNCVLX-XMMPIXPASA-N	442.535	1.872	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32634171	YGUSMUAPGVFVDM-NWCBFNCISA-N	443.522	1.952	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245229525	AJBSKPXAYYUJSZ-BSGDEQCVSA-N	429.561	1.933	30	40	IDEB	
Cc1ccccc1[C@H]1C(=O)NCCN1CC#CCN1CCNC(=O)[C@@H]1c1ccccc1C	630030806	BIJXJICHLZMSGI-ZEQRLZLVSA-N	430.552	1.953	30	40	IDEB	
COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)c(OC)c1	9123920	RJAKSEJMQRRDQW-SFHVURJKSA-N	432.454	1.840	30	40	IDEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)C3CCN(S(C)(=O)=O)CC3)CCCCC2)cn1	12144121	SPGCHCGVCYOWTA-UHFFFAOYSA-N	446.573	1.882	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3F)CC2)cc1	12993390	BQYIQQDBHZIGBI-UHFFFAOYSA-N	432.477	1.792	30	40	IDEB	
CCCS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)C1	40154086	ZNNHSFOGKYRJTB-INIZCTEOSA-N	435.550	1.524	30	40	IDEB	
N#CC1(C(=O)N2CCC3(CC2)O[C@@H](C(=O)N2CCOCC2)Cn2ccnc23)CCCC1	2055716096	YXMOCYYDXCKQNF-QGZVFWFLSA-N	427.505	1.042	30	40	IDEB	
Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9292973	KHXNSRRAOQASMY-PZLKWIMZSA-N	449.471	1.013	30	40	IDEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2C[C@@H]2CCCO2)CC1	20140798	MFXJKIRQUYUNDE-GHTZIAJQSA-N	428.537	1.762	30	40	IDEB	
N#Cc1cc(NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)ccc1OCC(F)(F)F	40112260	AFXMSVJBSNRYLD-UHFFFAOYSA-N	426.376	1.935	30	40	IDEB	
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)Cn2cncc(C#N)c2=O)cc1	569534252	UGDBEAMKAOANHZ-UHFFFAOYSA-N	429.502	1.707	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)c1	8790584	UYFWMFUZOVXVQT-QZAZVHDXSA-N	439.420	1.737	30	40	IDEB	biogenic
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1	9424310	HUOOVFZWZMKAKU-SFHVURJKSA-N	428.397	1.888	30	40	IDEB	
O=C1Nc2cccc(Br)c2/C1=N/NS(=O)(=O)c1cccc([N+](=O)[O-])c1	13331853	HCXGBKVXGXOTLM-UHFFFAOYSA-N	425.220	1.992	30	40	IDEB	
O=[N+]([O-])c1ccc(/C=C2/OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)O)c1	33368248	ICNJBHQZQOCKHT-LFYBBSHMSA-N	428.356	1.967	30	40	IDEB	
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC	408548337	GNKFPMVTOZVNTL-MDWZMJQESA-N	437.246	1.926	30	40	IDEB	
CCOC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)N(CC(=O)OC)C1=C2C(=O)CCC1	6545797	KMXLAKTWSJZDCB-JOCHJYFZSA-N	426.425	1.073	30	40	IDEB	
C=CCN1/C(=N/C(=O)c2cc(OC)c(OC)c(OC)c2)S[C@H]2CS(=O)(=O)C[C@H]21	13625357	DCMQEJLSFPIAEW-NFVGTTHASA-N	426.516	1.609	30	40	IDEB	
CCN1C(=O)[C@H]2CN(C(C)=O)C[C@H]2C12CCN(S(=O)(=O)c1cccc(C#N)c1)CC2	96143650	LJVLZVZGYWAMPJ-RBUKOAKNSA-N	430.530	1.038	30	40	IDEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101317018	GFKZVNAYPQHTOJ-GFUWFAGDSA-N	440.543	1.514	30	40	IDEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCOC)CC1	4812501	MLCAOWJQCMNEJV-INIZCTEOSA-N	425.489	1.779	30	40	IDEB	
COc1ccc(-c2csc(C3=C(N)N([C@H]4CCS(=O)(=O)C4)CC3=O)n2)cc1OC	13655382	HZSZSJUWMOQDOZ-LBPRGKRZSA-N	435.527	1.526	30	40	IDEB	
CCOC(=O)C/N=C(\O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O	56949828	BDTXOKIRUOTBLO-UHFFFAOYSA-N	447.463	2.000	30	40	IDEB	
CC(C)[C@@H](C#N)N1CCN(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CC1	89775743	VEOKKLPPNBDVRO-LJQANCHMSA-N	446.577	1.261	30	40	IDEB	
C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223329706	YUPLEDQQBUYBKX-OAQYLSRUSA-N	429.542	1.950	30	40	IDEB	
O=C(c1ccccc1OC[C@@H]1CO1)N1CCN(C(=O)c2ccccc2OC[C@@H]2CO2)CC1	824803	PGKIEASUPCXUNF-ROUUACIJSA-N	438.480	1.840	30	40	IDEB	
CC(C)N1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)CC1	12561718	YNBWUGMUZNEUAX-UHFFFAOYSA-N	425.511	1.888	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	13691351	IWLLJEOICJKYOJ-HXUWFJFHSA-N	439.516	1.733	30	40	IDEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccs2)CC1	59488657	CZWYZJFSHKNPAY-YBFXNURJSA-N	437.503	1.988	30	40	IDEB	
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309028	RTKAOJZNTVZDBD-RHDHSSKXSA-N	426.516	1.942	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102745429	HEXGIFODQMCZAE-LFVOPCPISA-N	425.489	1.186	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(O)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102892190	XHUSNXCKEGMKPH-SELCWUDQSA-N	428.397	1.731	30	40	IDEB	
CSc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2n1Cc1ccccc1	6173829	RXEJYOIBTCWBMK-UHFFFAOYSA-N	444.494	1.474	30	40	IDEB	
C=CCNC(=S)OCCN(CCOC(=S)NCC=C)CCOC(=S)NCC=C	104332199	FCZZGFKJGSWIGS-UHFFFAOYSA-N	446.664	1.520	30	40	IDEB	
O=C(O)CNC(=O)[C@H]1NC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F	8034765	SMOIGBFAZZYOSZ-GSVOUGTGSA-N	446.144	1.860	30	40	IDEB	in-vitro
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2/C(=O)NC(=O)N(C3CCCC3)C2=O)o1	12371821	HUFQRNYOZKCNCH-WJDWOHSUSA-N	434.474	1.359	30	40	IDEB	
N#C[C@H]1[C@@H](O)[C@H]2C[C@@H]1[C@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	33919095	SJMRAOXYVHFHHK-KPNLAOHISA-N	428.798	1.917	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	35313248	LHNASHGAKRZJRY-YGRDSASPSA-N	429.542	1.616	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C)nn2[C@@H]2CCS(=O)(=O)C2)c1	48354603	NKCMWJRXWRAMBB-OAHLLOKOSA-N	438.531	1.268	30	40	IDEB	
Cc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1C1CC1	12813031	QEJBLLISIKOCLU-UHFFFAOYSA-N	446.558	1.418	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)c3nc(N4CCOCC4)ncc3Cl)CC2)cc1	40123100	WNBNQLCYMDCECX-UHFFFAOYSA-N	426.908	1.796	30	40	IDEB	
N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCNC1=NS(=O)(=O)c2ccccc21	9283807	INHBTNNKMFYOMQ-UHFFFAOYSA-N	446.872	1.822	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccnn2C2CCCC2)CC1	13120793	IYPNEWKAXSAMQA-UHFFFAOYSA-N	442.545	1.815	30	40	IDEB	
C=CCS(=O)(=O)N1CCC[C@H]1c1cc2nc3c(c(O)n2n1)CN(C1CCOCC1)CC3	19016123	YKERKOOMLYAABT-IBGZPJMESA-N	447.561	1.625	30	40	IDEB	
CN(C)C(=O)[C@@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2O1	22992420	XVQXYWJJMIKGKQ-SFHVURJKSA-N	442.497	1.061	30	40	IDEB	
C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100359511	OGLDKIWOXTYWHC-FXYSKIBPSA-N	446.496	1.724	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	102739643	WZOZDLNFHXZSTM-WOOAAIBNSA-N	425.489	1.566	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	9237016	OJIJMSMYZDCBJK-NPWBBNBUSA-N	442.515	1.560	30	40	IDEB	
C[C@H](O)[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	12883352	VCHRWBRFSAXBJT-NZLZXOSCSA-N	441.392	1.361	30	40	IDEB	biogenic
CN(C)C(=O)[C@H]1CC[C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)O1	95460650	ODSXJELJMYTQPI-CRAIPNDOSA-N	441.488	1.775	30	40	IDEB	
CCN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)CC1	12421138	XZUXLUNZCFYBDM-UHFFFAOYSA-N	431.518	1.376	30	40	IDEB	
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cccc([N+](=O)[O-])c3OCC#N)C2=O)o1	109040010	RLIHUSLQLGATPU-LCYFTJDESA-N	426.341	1.970	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/N=C/c1ccc([N+](=O)[O-])cc1	8926298	QFXMGCNFYLFUJS-PLIWVGOGSA-N	438.448	1.427	30	40	IDEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	9090395	YWJFBIXAIPSDAP-QOCHGBHMSA-N	427.486	1.898	30	40	IDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]([C@H]1CCOC1)N1CCOCC1	105714924	YEKOSEDEFGEDTK-FCEWJHQRSA-N	425.489	1.559	30	40	IDEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(N)=O	409345164	KRQKTOSDZOPEAP-UHFFFAOYSA-N	427.373	1.155	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O	14244124	ZPEYCIOAXPCFRJ-DZGCQCFKSA-N	448.497	1.050	30	40	IDEB	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc4c(c3)OCO4)CN2)cc1	19330247	MZFMLWSYEIWXFC-UHFFFAOYSA-N	431.474	1.028	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	4895673	WQUPTLSJHYAABH-UEHPKLIBSA-N	427.545	1.831	30	40	IDEB	
CCOC(=O)N1CCC(NC(=O)CSc2sc3c(O)cc(=O)[nH]c3c2C#N)CC1	13990400	DDNHHGHZRYFGHI-UHFFFAOYSA-N	436.515	1.996	30	40	IDEB	
C=C(C)CN1CCN(C(=O)CN2CCC[C@@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19016183	KYWKGXFQUZPWPM-HXUWFJFHSA-N	427.593	1.869	30	40	IDEB	
C=CC(C)(C)[C@@]12C[C@H](O)C(=O)N3/C(=C/c4c[nH]cn4)C(=O)N[C@]31N(OC)c1ccccc12	96032080	HHLNXXASUKFCCX-FUNOPTADSA-N	435.484	1.659	30	40	IDEB	biogenic
CC(=O)Nc1ccc(N/N=C2/C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	96570038	DKVAABYUUJNZFZ-CJLVFECKSA-N	425.430	1.811	30	40	IDEB	
COC(=O)C(=O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	102948339	DUCASOSLLAIMFU-ZDUSSCGKSA-N	433.398	1.606	30	40	IDEB	
C=CCN1C(=O)/C(=c2\sc3nc(=O)c(Cc4ccccc4)nn3c2=O)c2ccccc21	1906123	FZRBBCOQBHZGEI-HNENSFHCSA-N	428.473	1.553	30	40	IDEB	
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(NC(C)=O)ccc1OC	12779787	ZZCQVIFLFWEDKY-SFHVURJKSA-N	431.514	1.845	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230829	ZVJNDYNNGZZHDZ-LMHDGWJKSA-N	435.524	1.698	30	40	IDEB	
COc1cccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	13556682	COWITFFQWCTXCF-NOJWBWKLSA-N	426.516	1.547	30	40	IDEB	
Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)Nc2sc3c(c2C#N)CCC3)N(C)S(=O)(=O)N1	57730656	MHCLTZPUNAWZPT-CABCVRRESA-N	434.547	1.369	30	40	IDEB	
CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N(CC)CC)cc2)C(=O)N(CC)C1=S	3179467	WRIBHNFSNGTTFB-UHFFFAOYSA-N	439.563	1.481	30	40	IDEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	5029648	BBWKTKLCLZHSJW-SSFAQJFESA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
N=C(N)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	17211352	BNYLDSTYMGXKHZ-PXNCGERRSA-N	426.349	1.073	30	40	IDEB	
O=C1CCc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2N1	21902400	GOXWAJYCVWUPHJ-UHFFFAOYSA-N	448.526	1.843	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)CC1	1889021138	CLBBKQNNXNLHFQ-UHFFFAOYSA-N	437.470	1.379	30	40	IDEB	
COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1OC(=O)c1ccco1	25155975	LKDXORVYEPNMHJ-HYARGMPZSA-N	432.502	1.638	30	40	IDEB	
COc1cc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc(OC)c1	13038104	RYRUAAKFHBLHFT-UHFFFAOYSA-N	444.513	1.520	30	40	IDEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc(C#N)cc1	16035759	ZNVURRNDMXFVRI-UHFFFAOYSA-N	443.481	1.683	30	40	IDEB	
C[C@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O	23717857	LMUHFLUTJBNZJI-HRAATJIYSA-N	445.545	1.323	30	40	IDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	9274292	QDUWJOOCJWSDCB-SELCWUDQSA-N	427.413	1.942	30	40	IDEB	
CCCn1c(NC(=O)c2ccc(C#N)cc2)c(NCCN2CCOCC2)c(O)nc1=O	12758488	SDTJVIGDLGBJNE-UHFFFAOYSA-N	426.477	1.227	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)cc1	12881038	YSZJKTQRCNOGKF-GIDXQBGWSA-N	427.409	1.640	30	40	IDEB	biogenic
N#Cc1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1	12917987	ZOJJNNXCUPVPNN-QGZVFWFLSA-N	435.933	1.958	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	97997874	RBCLSYRDYAVQGI-JRSUCEMESA-N	445.509	1.630	30	40	IDEB	
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	13431283	MYQAATJJIDGOMQ-AYPBNUJASA-N	426.421	1.780	30	40	IDEB	biogenic,in-vitro
N#Cc1ccc(OC[C@H](O)CN2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1	22809316	UGBUXQJCLXXYHB-FGZHOGPDSA-N	436.512	1.227	30	40	IDEB	
CN(C(=O)COC(=O)Cc1nn(CCO)c(=O)c2ccccc12)C1(C#N)CCCCC1	78999891	OZYTZOXQHUCJNR-UHFFFAOYSA-N	426.473	1.159	30	40	IDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1F	102738109	CYLFXSRXESBYLJ-NHFXJNLRSA-N	441.459	1.983	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	102752087	QSDZZFZZKMVZKL-NHFXJNLRSA-N	439.516	1.576	30	40	IDEB	
N#Cc1ccc(NCCNC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)nc1	31539514	GKBXOMHGIOBSAU-UHFFFAOYSA-N	449.483	1.860	30	40	IDEB	
N#C/C(C(=O)NC[C@@H]1CCCO1)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	34854258	QTJUBBQJNIXKPS-XPYQJLAHSA-N	437.546	1.759	30	40	IDEB	
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)c1	9539970	ZIRUNAKBOWAVGU-UHFFFAOYSA-N	442.384	1.395	30	40	IDEB	
COc1cc(/C=N/n2c(C)nnc2S)cc(I)c1OCC(=O)O	408875442	IWCKVVWQQJAVCG-PJQLUOCWSA-N	448.242	1.834	30	40	IDEB	
CN(C(=O)CN1C(=O)N[C@@](C)(c2cccc(-n3cnnn3)c2)C1=O)C1(C#N)CCCCC1	9748936	PMOWZDQVYDXUCQ-FQEVSTJZSA-N	436.476	1.114	30	40	IDEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN(CC(=O)Nc2oc(C)c(C)c2C#N)CC1	10214147	MDBMBRJYNBOCKX-UHFFFAOYSA-N	435.506	1.708	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9449381	JUTZGAXGVOZWTM-PLGXQAJASA-N	428.507	1.720	30	40	IDEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1	3186742	DDWNKKTXDLMAOT-SECBINFHSA-N	438.252	1.913	30	40	IDEB	
C=CCNC(=O)c1cc2c(=O)n3cc(C)ccc3nc2n(CCCN2CCOCC2)c1=N	13464928	QIZVPUOSJWSMSU-UHFFFAOYSA-N	436.516	1.075	30	40	IDEB	
Cn1nc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O	35351407	QSTWECYPMFNCDT-UHFFFAOYSA-N	425.470	1.656	30	40	IDEB	
C#Cc1cccc(N(CC(=O)N2CCOCC2)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)c1	58191390	GMNJTHWJUTZHLN-UHFFFAOYSA-N	443.481	1.939	30	40	IDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	72343165	QKYFPMDHJRMOQB-YADHBBJMSA-N	435.505	1.502	30	40	IDEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NCc1ccccc1	71782975	PWNMKXZTEXGGMG-GFJXEVPCSA-N	449.525	1.975	30	40	IDEB	
O=C(OC/C(O)=N/[C@H]1CCS(=O)(=O)C1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	13135928	HNLTVFKMEHRXTO-INIZCTEOSA-N	442.921	1.879	30	40	IDEB	
CC(C)[C@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)C#Cc1ccccc1)CC2	12024084	QOWPSCAWTDOXOM-UGKGYDQZSA-N	435.528	1.564	30	40	IDEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	100326748	QWNLVFJAYZOLCD-JJRVBVJISA-N	436.807	1.835	30	40	IDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	103047870	QWNLVFJAYZOLCD-KEYYUXOJSA-N	436.807	1.835	30	40	IDEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409408892	RYWMQNKGRYBLMN-ZMPPFODHSA-N	443.412	1.685	30	40	IDEB	
N#CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1	40155682	QOCKRNDCPJAFFE-UHFFFAOYSA-N	428.514	1.672	30	40	IDEB	
Cc1c([C@H]2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)cnn1C	57730534	HMBBJNWAXHJYFT-HUUCEWRRSA-N	434.547	1.369	30	40	IDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@@H]1C(=C)CO	252463538	AVJUQDMJJVFSTK-GWBZFXEXSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
CCOC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	2373635	WELJMKPVKOZYKL-QFIPXVFZSA-N	426.425	1.215	30	40	IDEB	
COc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCOCC3)n(-c3ccccc3)c2=O)cc1	2416590	IXOCTGCHHLWVDL-GGQBFWCMSA-N	447.516	1.269	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(OC)c(OC)c1	225005219	PXZBARLNWVVZCU-UHFFFAOYSA-N	447.513	1.879	30	40	IDEB	
CC(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9451177	AMSOHEQSMXODTP-FXDIGPMBSA-N	426.516	1.513	30	40	IDEB	
Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)c1C	225681778	PYMTYJJIQKYAQW-UHFFFAOYSA-N	442.541	1.734	30	40	IDEB	
Cc1cc(C)nc(N/C(=N\C(=O)CSc2nnc(N)s2)NCCc2c[nH]cn2)n1	14729886	CEOURXOZTPPUNB-UHFFFAOYSA-N	432.539	1.169	30	40	IDEB	
CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N(CC)CC)c2)C(=O)N(CC)C1=S	9090376	OLSGCZAIHVHMJV-UHFFFAOYSA-N	439.563	1.481	30	40	IDEB	
Cc1nnc(N/N=C(C(=N/Nc2nnc(C)n2N)/c2ccccc2)\c2ccccc2)n1N	59446044	AVAINYLDBKRJMH-RPCRKUJJSA-N	430.480	1.247	30	40	IDEB	
COc1cccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	102585325	COWITFFQWCTXCF-YPWSZFOLSA-N	426.516	1.547	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1ccncc1	102750770	GSRXTMRXRUJFMD-WOOAAIBNSA-N	436.468	1.900	30	40	IDEB	
CCOC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c2ccccc21	9319094	WELJMKPVKOZYKL-JOCHJYFZSA-N	426.425	1.215	30	40	IDEB	
Cc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](CC(=O)O)NC(=O)OC(C)(C)C)cc1	44134937	RYHLUZMBVLFVPG-CQSZACIVSA-N	442.538	1.736	30	40	IDEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	32634243	BPJPKNBDSIAQNS-YHCMSDNUSA-N	432.907	1.351	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	102739215	OCFUBTKEFHFCFR-YDJIHCHBSA-N	439.516	1.576	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21	245225948	AWGRGEXWNNGUTK-VWXURSGXSA-N	428.876	1.362	30	40	IDEB	
CCOC(=O)C1CCN(c2nc(N)c3c(N)nc(SCC(=O)O)cc3c2C#N)CC1	13135927	GREDNHREVCFGKQ-UHFFFAOYSA-N	430.490	1.622	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2\C(=O)NC(=O)C(=O)[C@@H]2c2nc3ccccc3s2)cc1	104274626	TUMIOWCOXVEAAH-HHSBIGSDSA-N	442.478	1.248	30	40	IDEB	
C=CCN(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCOC)c1cccc(OC)c1	13509026	KKOAQFXGPRRIML-QFIPXVFZSA-N	437.500	1.958	30	40	IDEB	
C=CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)[C@H]1CCS(=O)(=O)C1	40158038	DKIISGQDRDCEHI-RDJZCZTQSA-N	444.550	1.428	30	40	IDEB	
C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)s1	225421829	ZLSIXXJVOIUARQ-UHFFFAOYSA-N	428.517	1.950	30	40	IDEB	
CCOC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@H](c2cccnc2)S1	6089277	ROXWFFPJLALWTP-POUQMFDLSA-N	431.477	1.360	30	40	IDEB	
CC(=O)c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	12642671	FRMRNGPKUCOIAS-UHFFFAOYSA-N	433.511	1.456	30	40	IDEB	
O=S(=O)(c1ccc(N/C(S)=N\N=C\c2ccc(O)c(O)c2)cc1)N1CCOCC1	13597888	FLKYYFFVVLRAKH-XDHOZWIPSA-N	436.515	1.851	30	40	IDEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@@H]3O)c(=O)oc2c1	8879682	BKTNYFSJVQWPRE-MSOLQXFVSA-N	435.498	1.263	30	40	IDEB	biogenic
C=CCn1c(CC(=O)Nc2ccc(OCC)cc2)nnc1SCC(=O)N1CCOCC1	32579346	YQERGVGWDLCFTF-UHFFFAOYSA-N	445.545	1.995	30	40	IDEB	
N#CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C[C@@H]1CCCO1	6552249	XYAPNJRFFCOTRC-INIZCTEOSA-N	449.558	1.761	30	40	IDEB	
Cc1cc(C)nc(N/C(=N\C(=O)CN2C(=O)c3ccccc3C2=O)NCCc2c[nH]cn2)n1	14729868	HHCLZVKWKVJDON-UHFFFAOYSA-N	446.471	1.240	30	40	IDEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829202	CDZUQIFWCXAIFB-QULANZEGSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
COc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1S(=O)(=O)N(C)C	13728662	LVTFMFXXHIXOJE-UHFFFAOYSA-N	449.533	1.606	30	40	IDEB	
C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	14242502	WFPKWSWLNQTBSW-INIZCTEOSA-N	430.505	1.709	30	40	IDEB	
O=S1(=O)CC[C@@H](S(=O)(=O)/N=C(\O)c2cccc(I)c2)C1	40150542	WCNFEUCQCWTVIS-SNVBAGLBSA-N	429.257	1.113	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	13693466	URERPVISLGNPSB-LJQANCHMSA-N	425.489	1.342	30	40	IDEB	
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c12)C(=O)CN3CCc1ccccc1	25572836	GWSOXDSVBSIZGG-UHFFFAOYSA-N	429.484	1.748	30	40	IDEB	
COc1ccccc1N(CCC(N)=O)C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1	72275490	VZNKKXQGQCARDH-UHFFFAOYSA-N	430.486	1.409	30	40	IDEB	
O=C(COc1ccc(Cl)cc1C=NN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCOCC1	409410086	YRHZWFDYODFPOI-WZBLMQSHSA-N	443.887	1.719	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(CC)cc2c1=O	3361409	IBLSUKOLIJOBGW-UHFFFAOYSA-N	447.542	1.161	30	40	IDEB	
CCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1	3406637	UWZPETYNHUYQIJ-UHFFFAOYSA-N	435.527	1.652	30	40	IDEB	
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)C[C@@H](C)O1	59489999	SIGHGFDZJOXNGN-ZIAGYGMSSA-N	425.511	1.886	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c(C)n1	102740903	JOCNCCPTYKZILA-SELCWUDQSA-N	428.514	1.909	30	40	IDEB	
C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCC(=O)OC	408902737	QSQRBTSMWSUKKL-XNTDXEJSSA-N	430.482	1.788	30	40	IDEB	
CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1OCC(=O)OC	409355551	DBSFNRSCTOFJLZ-UHFFFAOYSA-N	442.384	1.843	30	40	IDEB	
C=CCn1c(CC(=O)Nc2ccccc2OC)nnc1SCC(=O)N1CCOCC1	32579344	ORPXVGHFIAVEMC-UHFFFAOYSA-N	431.518	1.605	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	1380861	WQUPTLSJHYAABH-NMFSUFKKSA-N	427.545	1.831	30	40	IDEB	
COc1c(I)cc(/C=N/NC(=N)N)cc1I	59145546	ATJNYBMVFGYJKM-LNKIKWGQSA-N	444.014	1.721	30	40	IDEB	
C[C@H](NC(=O)[C@H]1N2C(=O)c3ccccc3[C@@H]2SC1(C)C)C(=O)ON1C(=O)CCC1=O	97957073	BCVGOHHCANHHST-VDYXNGCNSA-N	431.470	1.147	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245230227	NQJBWKLNWSXJTP-LBCMIMDZSA-N	441.503	1.693	30	40	IDEB	
C=CCn1c(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)nnc1-c1ccncc1	9647378	CTNGNJWNJNYDLM-UHFFFAOYSA-N	438.517	1.456	30	40	IDEB	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	12112413	NBBKOOFNZQMRHY-XLNRJJMWSA-N	442.526	1.668	30	40	IDEB	
Cn1c(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc(=O)n(C)c1=O	17249839	HAEPSAPKBCAPDY-UHFFFAOYSA-O	449.318	1.732	30	40	IDEB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(N(C)C)cc2)CC1	22809617	SZVKVQPVQCASJD-JOCHJYFZSA-N	434.544	1.668	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1	12881033	YSZJKTQRCNOGKF-SWPSSXATSA-N	427.409	1.640	30	40	IDEB	biogenic
CCc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	6757162	WZFRIXOBFPLTMO-UHFFFAOYSA-N	427.549	1.348	30	40	IDEB	
O=C(/N=C1\NCCS1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1	16695350	CONPIDUBFSMLJU-UHFFFAOYSA-N	425.532	1.468	30	40	IDEB	
C=CCNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@H]1CCCN21	9129318	QQHACBRTEWALOZ-MRXNPFEDSA-N	427.530	1.721	30	40	IDEB	
CCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	584578403	RBCLSYRDYAVQGI-SXYSDOLCSA-N	445.509	1.630	30	40	IDEB	
CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc1C	14245763	ACFIWOXAHXJNDZ-DZGCQCFKSA-N	439.559	1.955	30	40	IDEB	
Cc1cc(N2CCC(OCC#CCN3CCN(c4ccccn4)CC3)CC2)n2ncnc2n1	1889214621	WKZHFHWRABTRPZ-UHFFFAOYSA-N	446.559	1.639	30	40	IDEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829201	CDZUQIFWCXAIFB-MGCZOBIDSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccncc2)CC1	59488659	LWQMOUWZUFCPBF-CIAFOILYSA-N	432.462	1.322	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2C[C@H](O)COc1ccccc1	6444800	HUTGGWJWEYKGDN-PDYUXYPTSA-N	434.456	1.309	30	40	IDEB	
COc1nccnc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc(C#N)c2)cc1	95460446	DOQGZYAZUKFZSK-UHFFFAOYSA-N	445.482	1.958	30	40	IDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101299946	HWZDHWODRQMPTN-YPWSZFOLSA-N	425.532	1.609	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1	6190575	AWGRGEXWNNGUTK-NWZZKEMCSA-N	428.876	1.362	30	40	IDEB	
CCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9291864	RTKAOJZNTVZDBD-PSEQUABUSA-N	426.516	1.942	30	40	IDEB	
COC(=O)C[C@H]1SC(=O)N/C1=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	16778986	IIELPZNJQXBZGZ-NEPJUHHUSA-N	449.514	1.613	30	40	IDEB	
CN1C(=O)/C(=N\Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c2ccccc21	20756439	PIKNLPRZRYEKMP-UZYVYHOESA-N	445.457	1.408	30	40	IDEB	
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2C#N)cc1	9806197	SHMLFVHUYSAFCB-QGZVFWFLSA-N	426.498	1.775	30	40	IDEB	
C=CCNC(=O)[C@@H](C)Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	17003823	XNLZAWYHMKALLQ-CQSZACIVSA-N	438.575	1.860	30	40	IDEB	
N#Cc1ncn(CCNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)n1	588020276	NIXRUGRXBSGUFS-FQEVSTJZSA-N	445.458	1.928	30	40	IDEB	
C[C@]12CC(=O)[C@@]3(SC(N)=O)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	4706028	PAGCROMWLHJGJK-AJZXVKDZSA-N	435.542	1.924	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2cc(=O)c3ccccc3o2)sc2cc(S(N)(=O)=O)ccc21	100875648	DSGLWHQVNWJZBV-XDOYNYLZSA-N	439.474	1.831	30	40	IDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O	102127965	KEHFKXOWBBMBIF-TXEJJXNPSA-N	433.486	1.987	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102735362	MYYBTPHYULJDBX-YDJIHCHBSA-N	441.459	1.983	30	40	IDEB	
CC(=O)O[C@H]1[C@H](C)[C@]2(O)[C@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@H]2C(C)(C)[C@@]12OC(C)=O	2061000809	OMHXSAMFEJVCPT-SXXNKGPVSA-N	448.512	1.072	30	40	IDEB	
N#Cc1c(NC(=O)CCN2CCN([C@H]3CCS(=O)(=O)C3)CC2)sc2c1CCCC2	22797760	HSJDDTHWFKLHCC-HNNXBMFYSA-N	436.603	1.632	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624822	WFPLGBSHGZJROI-GGAORHGYSA-N	425.412	1.514	30	40	IDEB	
C[C@@H]1CN(S(=O)(=O)c2ccccc2C#N)CCN1S(=O)(=O)c1ccccc1C#N	14101828	XDVBFMBXNDONCS-OAHLLOKOSA-N	430.511	1.514	30	40	IDEB	
N#CC1(NC(=O)CN2CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC2)CCCC1	57312632	ZBTBOJFFGDFZDA-UHFFFAOYSA-N	440.935	1.960	30	40	IDEB	
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I	408595550	XHLSWNXWUBMXCF-YRNVUSSQSA-N	428.182	1.833	30	40	IDEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OCCOC)=C(C)OC(N)=C2C(=O)OC)c2ccccc21	1792357	RJOGLAJQLXFSKS-JOCHJYFZSA-N	428.441	1.294	30	40	IDEB	
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	35455312	CDZUQIFWCXAIFB-NHKCZWDYSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
CCN(CC)CCOc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	5883553	VIFOVFXRJCHOJA-HYARGMPZSA-N	427.509	1.137	30	40	IDEB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)sc(C)c1CC	23047459	WZFMCZLOQYLAFB-UHFFFAOYSA-N	430.486	1.576	30	40	IDEB	
COc1ccc(S(N)(=O)=O)c(OC)c1C(=O)N1CCN(Cc2ccccc2)[C@H](C#N)C1	95993691	HYIMYDSQPFWCCZ-MRXNPFEDSA-N	444.513	1.201	30	40	IDEB	
NS(=O)(=O)c1cc(C(=O)ON2C(=O)CCC2=O)c(NCc2ccco2)cc1Cl	201862362	AHOZIEHTDJEPKG-UHFFFAOYSA-N	427.822	1.413	30	40	IDEB	
CC(C)OC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1ccc(Cl)cc1	6190580	AWGRGEXWNNGUTK-IAGYGMIVSA-N	428.876	1.362	30	40	IDEB	
CCCCCCCCCC[S@](=O)C[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	43352411	WEIMMLJFQRUMOU-NCWNMGPYSA-N	441.594	1.751	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9242979	JQUCSJTXJNTFBZ-SBOQUQFBSA-N	440.543	1.590	30	40	IDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCOCCO)cc1	102891060	AOBPUXBBHWEYFX-GROYHEBESA-N	431.466	1.965	30	40	IDEB	
C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1cccc(C#N)c1	9787446	FCRVNTSBYDKCKB-AWEZNQCLSA-N	440.481	1.947	30	40	IDEB	
Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4nc(C)c(C)c(C)n4n3)CC2)o1	32937904	ZJMQJYGFLKKEDR-UHFFFAOYSA-N	426.506	1.659	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	16740999	YUCXJHJFCARWEZ-UOXMJMQQSA-N	426.472	1.272	30	40	IDEB	
COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	17144429	HYHZGDXGNGITDD-MRXNPFEDSA-N	427.457	1.674	30	40	IDEB	
C=C1C(=O)[C@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O	100359305	ZJRYOJLHQNZBNA-LFYHTSSFSA-N	448.512	1.358	30	40	IDEB	
N#Cc1cccc(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	3410455	PBSAMDDSSSOSGH-UHFFFAOYSA-N	426.498	1.810	30	40	IDEB	
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)[C@@H](C(=O)OCC)[N+](=O)[O-])C(=O)OCC	4984006	RGYGXQLROZFRIG-DYVFJYSZSA-N	439.417	1.840	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccc2F)c(C)n1	102747646	AYBMDUBORUZDTD-NHFXJNLRSA-N	440.475	1.986	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1	12797880	CZEJEYWDUNXVGZ-SFHVURJKSA-N	425.466	1.173	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32634170	YGUSMUAPGVFVDM-QURIBOAPSA-N	443.522	1.952	30	40	IDEB	
COC(=O)c1ccc([C@@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102741555	KYKLMFORRXQFJA-LFVOPCPISA-N	440.500	1.807	30	40	IDEB	
COc1ccccc1CN1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9488642	JDLUBAPAJFFQFJ-QNLHBCBFSA-N	426.516	1.547	30	40	IDEB	
CN1C(=O)N(C)[C@]2(O)c3ccccc3/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@]12O	13302285	FBLGRDBPYWFAER-IUXPWNOESA-N	428.361	1.164	30	40	IDEB	
CN(C)/C=C/C(=O)c1cn(CCNc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O	20365897	QSTRSKKZJUKUAC-GQCTYLIASA-N	445.829	1.984	30	40	IDEB	
O=S(=O)(/N=C1/CCCN1)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1	21475804	VNPMTPJFCCMMLP-UHFFFAOYSA-N	437.499	1.729	30	40	IDEB	
CCCN(Cc1nnc(-c2cccs2)o1)C(=O)Cn1c(=O)c(C#N)cn(C2CC2)c1=O	23103856	SATTZRNAUFBXFZ-UHFFFAOYSA-N	440.485	1.767	30	40	IDEB	
O=C(NCC#CCNC(=O)c1cccc(-n2cncn2)c1)c1cccc(-n2cncn2)c1	96011764	FFDZMWQDXGRJME-UHFFFAOYSA-N	426.440	1.011	30	40	IDEB	
CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624859	ORRADQPUSCQRNF-GGAORHGYSA-N	425.412	1.369	30	40	IDEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1	8879686	BKTNYFSJVQWPRE-QZTJIDSGSA-N	435.498	1.263	30	40	IDEB	biogenic
O=C(Cn1nc2ccccn2c1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	29666359	GFPFCLGNHIXKAG-UHFFFAOYSA-N	442.501	1.386	30	40	IDEB	
CNC(=O)C1(NCC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)CCCCC1	79023290	YLPGPEZLTUZSBO-UHFFFAOYSA-N	435.550	1.134	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)c1=O	10852412	MUZZZEIJKXUGNP-UHFFFAOYSA-N	434.452	1.963	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	101315149	SGPHIPYGTFXGFZ-UOCPZWJTSA-N	436.870	1.182	30	40	IDEB	
CSc1[nH]c(=O)c(C(=O)N2CCN(CC(=O)N3CCc4ccccc43)CC2)cc1C#N	95953003	YNOXLVZXUMLJBZ-UHFFFAOYSA-N	437.525	1.316	30	40	IDEB	
CC[C@@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](CC)CO	97944602	MDZQPNRDHKJTOS-YUMQZZPRSA-N	432.308	1.302	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	13692942	OPOUGNXIWROXJV-FQEVSTJZSA-N	439.516	1.733	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316272	GKPKEVLGOKFFEA-QGIPTTQPSA-N	448.906	1.051	30	40	IDEB	
COCCn1c(N/N=C/c2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C	96306669	AVEUUCBMKLLHEF-VXLYETTFSA-N	435.282	1.289	30	40	IDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	13555104	UEKNSWRPECIZKE-AMHNQIPVSA-N	437.312	1.836	30	40	IDEB	
CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	16679941	QZNDXBAVXHUHQA-MKCGWUKHSA-N	433.489	1.233	30	40	IDEB	
Cc1c([C@@H]2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)cnn1C	57730526	HMBBJNWAXHJYFT-LSDHHAIUSA-N	434.547	1.369	30	40	IDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1	8739931	CQKSHHCVGYXHIH-UHFFFAOYSA-N	428.924	1.823	30	40	IDEB	
NC(=O)CC[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)C(=O)O	33553643	HIXCLYZMFJEMTD-SLVCOGOPSA-N	430.438	1.578	30	40	IDEB	
COc1ccc(NC(=O)CN(CCC#N)CCC#N)cc1S(=O)(=O)N1CCCCC1	95409695	VCECXPJLNCDBEG-UHFFFAOYSA-N	433.534	1.938	30	40	IDEB	
CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	37246088	HMEOJLHSNFGTKQ-DKBOKBLXSA-N	425.427	1.490	30	40	IDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1F	102738111	CYLFXSRXESBYLJ-YDJIHCHBSA-N	441.459	1.983	30	40	IDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C[C@H](O)COc3ccc(C#N)cc3)CC2)cc1	22809309	UGBUXQJCLXXYHB-VXKWHMMOSA-N	436.512	1.227	30	40	IDEB	
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318376	VYZNWSCIJXVDMZ-MNGLYYNBSA-N	426.516	1.547	30	40	IDEB	
CC(=O)N1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	8694175	JRJSKKFUHRTLSD-UHFFFAOYSA-N	425.467	1.026	30	40	IDEB	
CCCCN(C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C)c1c(N)n(CCC)c(=O)[nH]c1=O	12881087	UCZHQPLBQZOXBW-UHFFFAOYSA-N	442.520	1.472	30	40	IDEB	
Cc1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	9666017	XXVGTQYSWMNJKB-UHFFFAOYSA-N	443.481	1.683	30	40	IDEB	
CC#CC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CCCN(C)C)C2=O)CC1	14968554	WAIXOOKOLNCVLX-DEOSSOPVSA-N	442.535	1.872	30	40	IDEB	
Cn1c(=O)c2c(ncn2CC(=O)OC/C(O)=N/[C@@H]2CCCc3ccccc32)n(C)c1=O	37868039	UFOFQVAKEJSGIT-OAHLLOKOSA-N	425.445	1.011	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC1CCCC1	100431299	ZVJNDYNNGZZHDZ-IKVZYYAVSA-N	435.524	1.698	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)n1	102736425	KTFXULDRYYJNEC-NHFXJNLRSA-N	437.500	1.632	30	40	IDEB	
CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	3624863	ORRADQPUSCQRNF-FYYLOGMGSA-N	425.412	1.369	30	40	IDEB	
CN(C)C(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)c2ccccc2O1	22967414	HWNOPKXEWSULAE-LJQANCHMSA-N	442.497	1.061	30	40	IDEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409404116	CDOMUGDDXZGULT-KMNSEVKQSA-N	443.412	1.986	30	40	IDEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	3228564	FRVIPIKKTULOBU-UHFFFAOYSA-N	429.454	1.375	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1	13691765	HEAAUSIUHJKLIT-IBGZPJMESA-N	425.489	1.342	30	40	IDEB	
COCCc1noc([C@H](CCS(C)(=O)=O)N/C=C2\C(=O)Oc3ccccc3C2=O)n1	1547208472	GXJBICAXTUJCBP-FZDNWWAKSA-N	435.458	1.010	30	40	IDEB	
CCCOc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408600944	HMYMRWVBOHKFJN-CJLVFECKSA-N	427.509	1.780	30	40	IDEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1OC	409404665	FDKVNKOABXODJQ-TUEPYVCHSA-N	428.441	1.785	30	40	IDEB	
COc1ccc(/C(=N\NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2COC(=O)C2)cc1OC	5701070	BSCJBFQWLWXJBQ-XEXOPBTESA-N	449.441	1.858	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)c(OC)c1	9059034	NHKXEGGEUASAKO-WXRNRBFESA-N	443.408	1.261	30	40	IDEB	biogenic
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318372	VYZNWSCIJXVDMZ-JSKCELRFSA-N	426.516	1.547	30	40	IDEB	
COc1ccc(OC)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	6924466	IPDDWOBGHTVSSU-KGENOOAVSA-N	429.481	1.008	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/Nc1ccc(C(=O)O)cc1	9144923	LUUFZAGRLVKNHC-ZVBGSRNCSA-N	425.449	1.210	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NCCS(=O)(=O)Cc1ccccc1	48279771	NHFFSUNWFZDFQT-UHFFFAOYSA-N	425.514	1.882	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9235526	MVVZHBNGUZMTNL-UCPXIFCCSA-N	426.560	1.999	30	40	IDEB	
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C\c1ccccc1O	16449496	YRGAVHUHWLVGEC-VROXFSQNSA-N	435.436	1.303	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)N(C)C	20245263	TXCDYKAEPGDWTG-UHFFFAOYSA-N	434.493	1.993	30	40	IDEB	
N#C[C@H](C(=N\NC(N)=S)/C(=N/NC(N)=S)[C@H](C#N)c1ccccc1)c1ccccc1	104286070	YHSIOISZLFPZGH-IQZNBMOMSA-N	434.554	1.980	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@H]3CCCC[C@H]3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431767	AJBSKPXAYYUJSZ-WNQVNROXSA-N	429.561	1.933	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2cc(OC)cc(OC)c2)sc2cc(S(N)(=O)=O)ccc21	100875555	QXSULBTZMGBBPA-VZCXRCSSSA-N	431.495	1.742	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](CC(C)C)C(=O)N1CCC(O)CC1	58377534	XPLHBAIJNCEJAA-HXUWFJFHSA-N	440.548	1.665	30	40	IDEB	
CC/N=C\C(=N/C)C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	936068993	UJRZCEJQBKFVGQ-HRQFHKGFSA-N	449.577	1.827	30	40	IDEB	
O=C(c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N(CCO)Cc1ccccc1	2958981	IZQACCUTDNQMGL-MOPGFXCFSA-N	445.566	1.811	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213	3624658	ZLCYICIYKCVXCK-VWNXMTODSA-N	437.448	1.383	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)cc1	18940554	WWKAYABZZIMMRI-UHFFFAOYSA-N	431.539	1.742	30	40	IDEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310164	OGBSYQNTYGXYJC-JEFXPSFNSA-N	429.907	1.872	30	40	IDEB	
C=C[C@@]1(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271787	AVJUQDMJJVFSTK-QNJJJZNKSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315360	JUTZGAXGVOZWTM-KUOYXJDGSA-N	428.507	1.720	30	40	IDEB	
COC(=O)C(C(=O)Cn1nnn(-c2ccccc2Cl)c1=O)=C1Nc2ccccc2N1	31790802	CKVZMNDCVSDUNQ-UHFFFAOYSA-N	426.820	1.574	30	40	IDEB	
Cc1c(C#N)c(NC(=O)CN(C)C[C@@H](O)CN2CCN(C)CC2)n(Cc2ccco2)c1C	95446776	TVEMVMRDJCNHSN-LJQANCHMSA-N	442.564	1.097	30	40	IDEB	
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)COP(=O)(O)O	118912528	JDOZJEUDSLGTLU-CZFMHFDVSA-N	440.429	1.675	30	40	IDEB	
COc1cccc(/C=C2\SC(=S)N(/C=C(/C(C)=O)C(=O)NCC(=O)O)C2=O)c1O	1637223	OBGQGEXUEZREAX-NOUZNQOQSA-N	436.467	1.276	30	40	IDEB	
NC(=O)C(/N=N\c1ccccc1S(=O)(=O)O)=N/Nc1ccccc1S(=O)(=O)O	104226532	KDJJLUZTXQJTOF-YNYPCVJTSA-N	427.420	1.175	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	8686101	BDHNMUGIIQKEOJ-NOJWBWKLSA-N	426.516	1.200	30	40	IDEB	
COCCCN(C(=O)c1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9666619	XEDLFOQNYJDUMR-UHFFFAOYSA-N	433.468	1.722	30	40	IDEB	
C=CCNC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccc(OC)cc2)CC1	22698825	JMCFLANZOHYDQH-UHFFFAOYSA-N	426.517	1.490	30	40	IDEB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1	101343183	HEOVIVQXDPCGKT-MRXNPFEDSA-N	425.482	1.382	30	40	IDEB	
N#C[C@H](C(=N\NC(N)=S)/C(=N\NC(N)=S)[C@H](C#N)c1ccccc1)c1ccccc1	18119261	YHSIOISZLFPZGH-ICBPYTOCSA-N	434.554	1.980	30	40	IDEB	
Cc1ccccc1[C@@H]1C(=O)NCCN1CC#CCN1CCNC(=O)[C@H]1c1ccccc1C	630030804	BIJXJICHLZMSGI-DNQXCXABSA-N	430.552	1.953	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2CNC(=O)C(=O)Nc2ccccc2C#N)cc1	9806632	HYURGUXSRRYRSY-MRXNPFEDSA-N	442.497	1.475	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCC2	13550420	DUUKPJFIFYFCCT-MRXNPFEDSA-N	425.533	1.509	30	40	IDEB	
COc1ccc(/C(=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)C2)cc1OC	16943668	BSCJBFQWLWXJBQ-YSGBTYPNSA-N	449.441	1.858	30	40	IDEB	
Cn1c2c(c(=O)n(C)c1=O)C(=O)[C@H](/C=N/OCCOc1cccc(C(F)(F)F)c1)O2	100927642	OEGCNEAMNFFYDP-AMLNBPPMSA-N	427.335	1.128	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312626	ILWWVBLKLCCSSS-ZQXLEQPTSA-N	428.488	1.170	30	40	IDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C	102882290	SJPHGTDQNBPASD-BDBAMQCISA-N	426.473	1.796	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C3/C(=O)Nc4ccccc43)n2Cc2ccc(F)cc2)n(C)c1=O	8660961	HAWMKWPJGCZSMZ-UHFFFAOYSA-N	447.430	1.389	30	40	IDEB	
N#Cc1ccc(C(=O)OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	9140236	UCNMGTGLSAUAAT-UHFFFAOYSA-N	429.454	1.375	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3sccc3C(N)=O)cc2C1=O	16984445	ZVBBTSNCYUJKQU-SNVBAGLBSA-N	427.438	1.813	30	40	IDEB	
N#Cc1c(CCCNC(=O)Cn2nnc(-c3ccccc3)n2)nn(-c2ccc(F)cc2)c1N	25165499	VJPSNCQUUPQNBL-UHFFFAOYSA-N	445.462	1.868	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245229526	AJBSKPXAYYUJSZ-FNLITVRXSA-N	429.561	1.933	30	40	IDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Br)cc1OCC(N)=O	409406910	ROOIGDHAMBYCAH-CVSRONHPSA-N	448.273	1.463	30	40	IDEB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C#N)[C@@H]1c1ccccc1	20609493	RZJHQULBEIBGTI-BIRYMOPTSA-N	429.501	1.901	30	40	IDEB	
O=C(O)CNC(=O)[C@@H]1NC(C(F)(F)F)(C(F)(F)F)OC1(C(F)(F)F)C(F)(F)F	13099133	SMOIGBFAZZYOSZ-VKHMYHEASA-N	446.144	1.860	30	40	IDEB	in-vitro
O=[N+]([O-])c1cc(/C=N\Nc2ncc(F)c(N3CCOCC3)n2)ccc1N1CCOCC1	32170378	UKNYWOFIAGLUTJ-UUYOSTAYSA-N	431.428	1.643	30	40	IDEB	
COc1ccc([C@H]2/C(=C(/C)NNC(N)=S)C(=O)C(=O)N2c2ccccc2OC)cc1	100252637	GHFTWMKWOGNTAS-WQJNHMDYSA-N	426.498	1.973	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	100431296	ZVJNDYNNGZZHDZ-QNFRPBLGSA-N	435.524	1.698	30	40	IDEB	
Cc1cc(C)n(CC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)c(=O)c1C#N	9096068	IYYAABTUIAYUMM-UHFFFAOYSA-N	443.529	1.057	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9235529	MVVZHBNGUZMTNL-FMBJTNBESA-N	426.560	1.999	30	40	IDEB	
CO[C@@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	25668374	HMEOJLHSNFGTKQ-MJDBTJCESA-N	425.427	1.490	30	40	IDEB	
CCOCCn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(N)(=O)=O)ccc21	100873612	TXDJZJGWUCHYRH-QOCHGBHMSA-N	430.511	1.999	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312229	FAROFEPFIBSAFW-CQXJFRPQSA-N	447.332	1.915	30	40	IDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1F	102736732	UGBONJWOVWSRGF-NHFXJNLRSA-N	441.459	1.983	30	40	IDEB	
COC(=O)C(=O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	102948341	DUCASOSLLAIMFU-CYBMUJFWSA-N	433.398	1.606	30	40	IDEB	
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	14245261	BLRDFMKSNHZZOH-UHFFFAOYSA-N	432.502	1.694	30	40	IDEB	
N#Cc1ccccc1N1CCCN(S(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CC1	520443667	SQLBQJRKOSPLNV-UHFFFAOYSA-N	425.470	1.814	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccncc2)c(C)n1	13690124	DTBKZFUGVIPWCL-FQEVSTJZSA-N	437.500	1.789	30	40	IDEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NCCOC)cc(C#N)c1=O	14019382	YFOQKLREEQSBNQ-UHFFFAOYSA-N	445.447	1.268	30	40	IDEB	
Cc1nc(N2CCN(C(=O)C(=O)NCc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	20592342	ODJAOLUOFZFOHQ-UHFFFAOYSA-N	437.500	1.671	30	40	IDEB	
C=CCNC(=O)NC(=O)COC(=O)[C@H](C)NS(=O)(=O)c1c(C)c(C)cc(C)c1C	6201490	RLGRZICUABTCMG-HNNXBMFYSA-N	425.507	1.142	30	40	IDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)NCCCC)c2)c1	24538268	YYZUOXOVGTVGEK-UHFFFAOYSA-N	449.554	1.929	30	40	IDEB	
O=C(COc1ccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1Cl)N1CCOCC1	409402197	DLIOTYQOQNISIV-HZVDNRATSA-N	443.887	1.719	30	40	IDEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	9450229	QLSVAKOZFOTQMK-UTBUBNTNSA-N	436.296	1.913	30	40	IDEB	
COCCCn1cc(C(=O)c2cc(F)ccc2OCC(=O)NC2CC2)cc(C#N)c1=O	23658859	XUGWGKWLUBCWQB-UHFFFAOYSA-N	427.432	1.784	30	40	IDEB	
Cc1c(C#N)c(NC(=O)CN(C)C[C@H](O)CN2CCN(C)CC2)n(Cc2ccco2)c1C	95446775	TVEMVMRDJCNHSN-IBGZPJMESA-N	442.564	1.097	30	40	IDEB	
CCCC(=O)N1CCCC[C@H]1C(=O)NCC#CCNC(=O)[C@@H]1CCCCN1C(=O)CCC	96011761	PULAIFGTNWVBGF-PMACEKPBSA-N	446.592	1.585	30	40	IDEB	
Cc1ccc(NC(=O)COC(=O)c2ccc(C#N)cc2)cc1S(=O)(=O)N1CCOCC1	9662431	WEIDFASDVXBBRO-UHFFFAOYSA-N	443.481	1.683	30	40	IDEB	
O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)NCC#CCOc1ccc2c(c1)OCO2	90730696	WKRIDHBOKUMCFO-AWEZNQCLSA-N	439.493	1.696	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	102736427	KTFXULDRYYJNEC-YDJIHCHBSA-N	437.500	1.632	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F	102741087	ACXFEQILUBEQRC-LFVOPCPISA-N	428.464	1.920	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1CCCC2	20646865	GSDDEQAGEDNZKH-UHFFFAOYSA-N	425.533	1.463	30	40	IDEB	
COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(CCO)CC3)C2=O)cc1	22788155	IPHDWGRYDSJHGK-STZFKDTASA-N	438.480	1.905	30	40	IDEB	biogenic
CCCn1c(N)c(C(=O)CSc2nc3ccccc3n2CCC#N)c(=O)n(C)c1=O	3491128	HIOFERRHKIIMEN-UHFFFAOYSA-N	426.502	1.778	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CCC(NC(=O)COc3ccc(C#N)cc3)CC2)cc1	9676858	VNMREJOZVNMFOL-UHFFFAOYSA-N	429.498	1.915	30	40	IDEB	
COc1ccc(S(N)(=O)=O)c(OC)c1C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1	95993692	HYIMYDSQPFWCCZ-INIZCTEOSA-N	444.513	1.201	30	40	IDEB	
O=C(c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N(CCO)Cc1ccccc1	5456774	IZQACCUTDNQMGL-OALUTQOASA-N	445.566	1.811	30	40	IDEB	
N#Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1	31773063	BRJBZXSWVVNUQE-QGZVFWFLSA-N	440.524	1.320	30	40	IDEB	
CC(C)(C)c1ccc(S(=O)(=O)NCCC(=O)N2CCc3[nH]c(=O)c(C#N)cc3C2)cc1	225681815	LVHHPPLRKGCZIJ-UHFFFAOYSA-N	442.541	1.797	30	40	IDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	16741103	RCLWSVRTJVJDSD-QNLHBCBFSA-N	426.516	1.942	30	40	IDEB	
O=S(=O)(O)c1ccccc1/C=N/NC(=S)N/N=C/c1ccccc1S(=O)(=O)O	1685035	KGNBDTLSLHOMEO-CZCYGEDCSA-N	442.500	1.012	30	40	IDEB	
C=CCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	9057725	UCTPNIAGJOUOGX-KEBDBYFISA-N	447.293	1.837	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	9237272	LXMDAINMXWRSPQ-NFVGTTHASA-N	440.499	1.267	30	40	IDEB	
O=C(Cn1nc(-c2ccccc2)oc1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12978752	SMZMUKXPGHNSSU-UHFFFAOYSA-N	441.469	1.613	30	40	IDEB	
CN(C)C(=O)CN1C(=O)[C@H]2CC/C(=N/Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)C[C@H]2C1=O	13510878	DTYUAJBTVHJMOI-MNJPVIPASA-N	432.393	1.144	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1	13690123	DTBKZFUGVIPWCL-HXUWFJFHSA-N	437.500	1.789	30	40	IDEB	
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2[C@H](O)Oc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	14829198	CDZUQIFWCXAIFB-YZULSJBXSA-N	442.420	1.831	30	40	IDEB	biogenic,in-vitro
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](c2ccc(OC)cc2)c2nccn2C)cc1	29133515	SXSSWLFWDHZTFT-FQEVSTJZSA-N	438.509	1.860	30	40	IDEB	
C=CCn1c(N2CCN(Cc3c(F)cccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952542	IOTGUWSQDRYTMJ-UHFFFAOYSA-N	432.887	1.724	30	40	IDEB	
Cc1c(N/N=C2/C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C	100670414	ARORINKRLJYKNT-BWAHOGKJSA-N	432.440	1.531	30	40	IDEB	
C=C(C)CN1CCN(C(=O)CN2CCC[C@H](c3cc(=O)n4c(n3)CCCCC4)C2)CC1	19016185	KYWKGXFQUZPWPM-FQEVSTJZSA-N	427.593	1.869	30	40	IDEB	
N#Cc1ccc(CN2CCN(CC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)CC2)cc1	22799879	VWCKMSINQGIMEG-JOCHJYFZSA-N	444.601	1.634	30	40	IDEB	
COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(C)CC2)cc1	36024573	ITQXQNBGNGDTSK-XSFVSMFZSA-N	433.490	1.986	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)cc1	40139093	VRSJWVKJKJBDRU-UHFFFAOYSA-N	427.442	1.239	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316442	LXMDAINMXWRSPQ-SRZAMNOZSA-N	440.499	1.267	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OC(=O)NC3CCCCC3)CO[C@H]12	4222839	IQZGNPVAZIWKOC-QFHJOOASSA-N	435.502	1.430	30	40	IDEB	biogenic,in-vitro
COc1cccc(/C=C2\SC(=S)N(/C=C(\C(C)=O)C(=O)NCC(=O)O)C2=O)c1O	16958423	OBGQGEXUEZREAX-RUYLHCMUSA-N	436.467	1.276	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)CCOc2ccc(Br)cc2)c1=O	21593253	ISBYOGLEGFZXTL-UHFFFAOYSA-N	435.278	1.201	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c(C)n1	102738795	FSBGYPVRMFZPOY-YDJIHCHBSA-N	440.475	1.986	30	40	IDEB	
COCc1cc(C)n(CC(=O)Nc2cc(C(=O)OC)ccc2C(=O)OC)c(=O)c1C#N	409412542	WZWPONUMRXSWLD-UHFFFAOYSA-N	427.413	1.387	30	40	IDEB	
CCOC(=O)C(C[C@H](c1ccc2c(c1)OCO2)[C@H](C(=O)OCC)[N+](=O)[O-])C(=O)OCC	4984010	RGYGXQLROZFRIG-CXAGYDPISA-N	439.417	1.840	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@H](C)O)ccc3C2=O)c1	12883147	XQULUMHMUYSFDM-GIDXQBGWSA-N	427.409	1.640	30	40	IDEB	biogenic
CN(CC(=O)NCCNC(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(C#N)cc1	12899742	FQTKAKVFRRFQNQ-UHFFFAOYSA-N	434.905	1.378	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-n4cnnn4)c3)CC2)cc1	14245420	ULIASNMTEJRZRG-UHFFFAOYSA-N	437.485	1.573	30	40	IDEB	
CCN(CC)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	6078477	PADNGDXLIIBAPP-HAVVHWLPSA-N	440.552	1.837	30	40	IDEB	
CC(=O)C1=CC[C@@H](NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)C=C1	11845037	IZTXFFFGPOBRFX-SFHVURJKSA-N	432.480	1.661	30	40	IDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccco1	9233142	QDUWJOOCJWSDCB-GHNGSUTGSA-N	427.413	1.942	30	40	IDEB	
O=C1Cc2cc(S(=O)(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)ccc2N1	22130805	YWMOVZVFWMMUPI-UHFFFAOYSA-N	434.499	1.453	30	40	IDEB	
CCn1cc([C@@H]2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)c(C)n1	57730461	GNBOQCOPTVDGHJ-HOTGVXAUSA-N	448.574	1.852	30	40	IDEB	
C=CCO[C@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@@H](C)OCC=C)CC2)CC1	72306370	KINVBAFYNBBGIM-IGBVOLGGSA-N	449.592	1.951	30	40	IDEB	
CN(C1CN(c2ccc3nnc(-c4cccnc4)n3n2)C1)S(=O)(=O)c1ccc(C#N)cc1	1775971438	OHFLXFRYXQFHTA-UHFFFAOYSA-N	446.496	1.567	30	40	IDEB	
COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nn(C)c3C)=C(O)C(=O)N2CCN(C)C)cc1	13726578	ZMLYMBPMRXBEPY-IBGZPJMESA-N	440.500	1.963	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101316268	GKPKEVLGOKFFEA-NOWOMOETSA-N	448.906	1.051	30	40	IDEB	
N#Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1	3486990	NIUFALZKBOMXQL-UHFFFAOYSA-N	449.510	1.025	30	40	IDEB	
COC(=O)c1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(C(=O)OC)c1	100418427	GRHLNUWLKKOVSW-AWEZNQCLSA-N	428.441	1.978	30	40	IDEB	
C#CCn1/c(=N/C(=O)[C@H]2CCCN(S(C)(=O)=O)C2)sc2c(OC)ccc(OC)c21	101125522	KCQFSZWXBKXNRQ-UUPHZHHOSA-N	437.543	1.452	30	40	IDEB	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	4429106	IWIJFUQFXLWZIA-ZPOLXVRWSA-N	440.514	1.817	30	40	IDEB	biogenic
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)CC1	8996389	ICKHZBQGTLFPJJ-UHFFFAOYSA-N	428.924	1.823	30	40	IDEB	
Cc1nn(C(=O)c2ccncc2)c(C)c1/N=N/c1ccc(S(=O)(=O)N=C(N)N)cc1	17107704	FADAWBBSILHYNR-GHVJWSGMSA-N	426.462	1.961	30	40	IDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(Br)cc1OCC(N)=O	409357812	KDDKOCIQWUCDDO-UHFFFAOYSA-N	447.245	1.620	30	40	IDEB	
CC[C@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1cnc2c1c(=O)n(C)c(=O)n2C	9290294	COYVWIOZEOVYNZ-CYBMUJFWSA-N	426.502	1.835	30	40	IDEB	
CCCC(=O)O[C@@]12[C@H](O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C	4095996	FZXHDWWEDNRATG-JUDMOCROSA-N	434.529	1.281	30	40	IDEB	in-vitro
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	100937804	ALXRTPJFCGKWDS-GXOGYLBKSA-N	432.907	1.815	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102736824	SCQJULVQQSIOJD-LFVOPCPISA-N	428.464	1.920	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccnc2)c(C)n1	13691861	WAVCCDNMFHJCMJ-HXUWFJFHSA-N	437.500	1.789	30	40	IDEB	
C=CCN1C(=O)/C(=C/Nc2ccc(C(=O)OCCN(CC)CC)cc2)C(=O)NC1=S	9111103	VRSCQHRBYDEQSS-SAPNQHFASA-N	430.530	1.910	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)cc1OC	12882659	BMTLEIZNIKPUDP-CPIUSTHESA-N	443.408	1.261	30	40	IDEB	biogenic
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101302666	JQUCSJTXJNTFBZ-BSMWSGRKSA-N	440.543	1.590	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@]23C(=O)N(C)c2ccccc23)cc1	24192977	ZDAMGFAMKBELGG-XMMPIXPASA-N	435.480	1.966	30	40	IDEB	
Cc1ccc(CNC(=O)[C@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	26477471	FILWGSBPILQTFD-SFHVURJKSA-N	426.542	1.878	30	40	IDEB	
CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc1C	14245766	ACFIWOXAHXJNDZ-HIFRSBDPSA-N	439.559	1.955	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C(=O)NC(=O)C(=O)[C@H]2c2nc3ccccc3s2)cc1	16952829	TUMIOWCOXVEAAH-UGHXVNEISA-N	442.478	1.248	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)c1=O	13148585	KTHUMZJSGALBOM-GFCCVEGCSA-N	439.299	1.728	30	40	IDEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)c1C	9240490	MGUDWPKMQMSYFG-GOSISDBHSA-N	426.473	1.953	30	40	IDEB	
N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1	9502074	YGLROQCVEOCYTR-UHFFFAOYSA-N	443.481	1.241	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9309751	HTZLAHMRHHGVJO-LROIWZQWSA-N	432.907	1.815	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	13691764	HEAAUSIUHJKLIT-LJQANCHMSA-N	425.489	1.342	30	40	IDEB	
CNC(=O)[C@@H]1CN(CC#CCN2C[C@H](C(=O)NC)Oc3ccccc32)c2ccccc2O1	556497736	MAPVCQLGZIJDBA-SZPZYZBQSA-N	434.496	1.017	30	40	IDEB	
COc1cc(C#N)ccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCOCC2)c1	9144644	UXBOWEKLYLBZII-UHFFFAOYSA-N	445.497	1.914	30	40	IDEB	
COc1ccccc1N(CCC#N)C(=O)CN1CCN(S(=O)(=O)c2ccccc2)CC1	13069254	OWRHTLXCOGDBSS-UHFFFAOYSA-N	442.541	1.948	30	40	IDEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2c(Cl)cc(Cl)cc2C(=O)OC)CC1	22760416	WFAOZCHYSRPNDM-UHFFFAOYSA-N	443.331	1.638	30	40	IDEB	
CCCN1CCC(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	8774824	MITHIUBSAMMSKI-UHFFFAOYSA-N	425.511	1.889	30	40	IDEB	
COc1cccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9488105	COWITFFQWCTXCF-PSEQUABUSA-N	426.516	1.547	30	40	IDEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	101317858	QLSVAKOZFOTQMK-NWKFZWBHSA-N	436.296	1.913	30	40	IDEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9273367	YXKSFAPNPZHILA-UTBUBNTNSA-N	436.296	1.913	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9579515	XKCKSHGHSBFFOD-ZJVHTTKQSA-N	436.870	1.182	30	40	IDEB	
CCOC(=O)/C(=C\c1ccc(C(=O)O)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O	13058340	GRCYEGSSMRUYTE-WJDWOHSUSA-N	443.433	1.745	30	40	IDEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1	13149414	KKHIBYJRFPWCEZ-LAGVDGIJSA-N	444.509	1.630	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	100937807	ALXRTPJFCGKWDS-QGIPTTQPSA-N	432.907	1.815	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309844	OBWCHMGPDSNYOV-XGADZROWSA-N	443.591	1.797	30	40	IDEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@H](C)C(=O)N(CCC#N)c1ccccc1	10454632	PDPWVVUOXYAMPQ-CQSZACIVSA-N	431.470	1.835	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	169354980	BPBLWAOACBTLHZ-JELMPRBYSA-N	427.545	1.831	30	40	IDEB	
CCc1nc(N2CCN(C(=O)CNC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	9435734	WNLWTYMWDVUHRF-KRWDZBQOSA-N	441.576	1.784	30	40	IDEB	
O=C(COc1ccccc1)NCC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36386210	ZKLOXPLNXJCOMO-UHFFFAOYSA-N	430.486	1.291	30	40	IDEB	
Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C#N	79017715	UCIODHBJFXYDRN-CQSZACIVSA-N	443.547	1.532	30	40	IDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O	13148775	KEHFKXOWBBMBIF-RYUDHWBXSA-N	433.486	1.987	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccnc1	13692941	OPOUGNXIWROXJV-HXUWFJFHSA-N	439.516	1.733	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccccc1F	3363791	AQXFOPHLOWPHHF-UHFFFAOYSA-N	430.465	1.225	30	40	IDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc1	9013243	WEASYKWSJCLVHD-FZJZADEZSA-N	434.456	1.612	30	40	IDEB	
CCn1c(Cn2cc(C(=O)OC)cc(C#N)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	31805934	RTGRIBKJBPKTED-UHFFFAOYSA-N	443.485	1.175	30	40	IDEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326677	AJYLKOQJYUQWLQ-SBUREZEXSA-N	426.517	1.236	30	40	IDEB	
N#C[C@H](C(=N/NC(N)=S)/C(=N/NC(N)=S)[C@H](C#N)c1ccccc1)c1ccccc1	104286063	YHSIOISZLFPZGH-SONCNPACSA-N	434.554	1.980	30	40	IDEB	
COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12C(=O)N(CC(=O)O)c1ccccc12	27987822	NPEWQJQZLYARLN-JOCHJYFZSA-N	426.425	1.372	30	40	IDEB	
CSCCCn1c(=O)/c(=C/c2cnn(C)c2)s/c1=C(/C#N)C(=O)c1ccc(F)cc1	96941098	ZQIMFHYTOCTGLP-AFNUQOHCSA-N	442.541	1.921	30	40	IDEB	
CN(Cc1ccc(C#N)cc1)c1nnc([C@H]2CCS(=O)(=O)C2)n1CCNC(=O)C1CC1	1517104787	AOFAIIAHQFZBNP-SFHVURJKSA-N	442.545	1.214	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1)n2C[C@@H](O)COc1ccccc1	6444803	HUTGGWJWEYKGDN-PLVXZXGYSA-N	434.456	1.309	30	40	IDEB	
COCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CCc1c(C)[nH]c(=O)c(C#N)c1C	14247480	XQTXREMFQADWRZ-UHFFFAOYSA-N	435.484	1.708	30	40	IDEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	101310163	OGBSYQNTYGXYJC-HULFPDKJSA-N	429.907	1.872	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1	102892192	XHUSNXCKEGMKPH-GHNGSUTGSA-N	428.397	1.731	30	40	IDEB	
CCN(CC)c1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9487746	JJEVRHORUMNGOE-WZHXCRBMSA-N	439.559	1.999	30	40	IDEB	
Cc1n(CC(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@H](C)O[C@@H](C)C1	12515446	VPVDTEQROJJUOD-CADBVGFASA-N	443.568	1.509	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@H](C)O)ccc3C2=O)c1	12885695	XQULUMHMUYSFDM-BXBKELKXSA-N	427.409	1.640	30	40	IDEB	biogenic
C=CCNC(=O)[C@@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	32809567	ZYTYCHAWGFFFCK-IBGZPJMESA-N	433.574	1.997	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2F)c(C)n1	102747649	AYBMDUBORUZDTD-YDJIHCHBSA-N	440.475	1.986	30	40	IDEB	
CC[C@@H](C(=O)Nc1sc2c(c1C#N)CCCC2)n1cnc2c1c(=O)n(C)c(=O)n2C	9290293	COYVWIOZEOVYNZ-ZDUSSCGKSA-N	426.502	1.835	30	40	IDEB	
CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1	96225929	CCHVDIBHLQTPTM-NRFANRHFSA-N	439.497	1.521	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@H](c2ccc(O)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102890388	KUUYWRLDNSCJNU-SELCWUDQSA-N	428.397	1.731	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	250830873	RBCLSYRDYAVQGI-CRSSMBPESA-N	445.509	1.630	30	40	IDEB	biogenic
CCOc1ccc(/C=c2/s/c(=C(\C#N)C(=O)NC)n(-c3ccccc3)c2=O)cc1OC	2435899	RFJWNWPIQRNKGG-JVBZFUELSA-N	435.505	1.555	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@@H]2c2ccc(OC)cc2)cc1	25179850	ZDIVXNHIEWKTRY-HXUWFJFHSA-N	426.469	1.864	30	40	IDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409362030	RRORTZSLDZGUHU-JTQLQIEISA-N	428.357	1.753	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624655	ZLCYICIYKCVXCK-UPVQGACJSA-N	437.448	1.383	30	40	IDEB	
CCn1c(SCc2cc(O)n3ncc(C#N)c3n2)nc2cc(S(N)(=O)=O)ccc21	40114266	MRBNVDUFURDSTH-UHFFFAOYSA-N	429.487	1.616	30	40	IDEB	
N#Cc1ccccc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	34800013	LLOZHOPYNOBVPZ-UHFFFAOYSA-N	442.497	1.274	30	40	IDEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48333687	NDYNUQBMHMBAIS-HOCLYGCPSA-N	428.432	1.209	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102735360	MYYBTPHYULJDBX-NHFXJNLRSA-N	441.459	1.983	30	40	IDEB	
CC1=NN(c2ccccc2)[C@@H](O)/C1=N/Nc1cccc(S(=O)(=O)N2CCOCC2)c1	100846308	HRDINRAFVYVXHO-XXBRTLJISA-N	429.502	1.690	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229130	OBWCHMGPDSNYOV-RSNZNSJISA-N	443.591	1.797	30	40	IDEB	
C=CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C1\C(=O)N(C)C(=S)N1C	100499501	MIXSZRNFQGOHBD-XINBEAJESA-N	430.580	1.201	30	40	IDEB	
C=CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1	14353009	KSMUTTWLFGBDEW-CYBMUJFWSA-N	440.465	1.185	30	40	IDEB	
CC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)CCNS(=O)(=O)c2ccccc2F)cc1	84796806	IGOMSFVLEPHILA-UHFFFAOYSA-N	443.478	1.798	30	40	IDEB	
NC(=O)C(=N/Nc1ccccc1S(=O)(=O)O)/N=N/c1ccccc1S(=O)(=O)O	104226541	KDJJLUZTXQJTOF-QJQDQWMRSA-N	427.420	1.175	30	40	IDEB	
COc1cc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)ccc1OCC#N	409215122	ZXHKFENGMZQRGB-XGHPXPSOSA-N	431.470	1.929	30	40	IDEB	
CCOc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC	101389982	UMKFDYIKSSSRRR-JCMHNJIXSA-N	443.508	1.398	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	11999258	JQUCSJTXJNTFBZ-HCKAZOGZSA-N	440.543	1.590	30	40	IDEB	
CC(=O)c1ccc(N2CCN(C(=O)Cn3cc([N+](=O)[O-])cc(C#N)c3=O)CC2)c(F)c1	12794622	VLZYJKWUVUNVLC-UHFFFAOYSA-N	427.392	1.319	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=S)NCc2ccc3c(c2)OCO3)CC1	13133719	BKTUQBZDECGQAS-UHFFFAOYSA-N	444.538	1.668	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	105349821	ACJVMERVPWWROC-DXQDPOGZSA-N	440.543	1.480	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	9237279	LXMDAINMXWRSPQ-KFTHWLFJSA-N	440.499	1.267	30	40	IDEB	
CCC(=N/NC(=S)NCCN(CC)CC)/C(C)=N/NC(=S)NCCN(CC)CC	17107960	WFKLZFWBSWQBAH-VLKJOQIWSA-N	444.719	1.740	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312637	OJIJMSMYZDCBJK-XFZROIIOSA-N	442.515	1.560	30	40	IDEB	
CCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)N(CC(=O)OC)C1=C2C(=O)CCC1	6545802	KMXLAKTWSJZDCB-QFIPXVFZSA-N	426.425	1.073	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1	16713901	RSDAKUAWSNRIHQ-KGENOOAVSA-N	427.486	1.152	30	40	IDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCCC3)CC1	20646524	XQUVQYOZQKAIJT-UHFFFAOYSA-N	427.549	1.442	30	40	IDEB	
NC(=O)C(/N=N\c1ccccc1S(=O)(=O)O)=N\Nc1ccccc1S(=O)(=O)O	104226525	KDJJLUZTXQJTOF-UJYJBITFSA-N	427.420	1.175	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	9487088	XHYLTWBZFWJZAV-LUYPJYQRSA-N	426.516	1.484	30	40	IDEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccc(C)cc2)c1=O	13810732	MNSXDJKNANGPME-JXAZVGLUSA-N	447.516	1.194	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304394	NECIIQLUPSEUSX-KDIIBKRDSA-N	428.488	1.170	30	40	IDEB	
COc1ccc(C(=O)NCCCc2[nH]nc(N)c2C#N)cc1S(=O)(=O)NC1CCCC1	9338015	AJDIQODNZHLELG-UHFFFAOYSA-N	446.533	1.456	30	40	IDEB	
CCn1c(N/N=C/c2cc(Br)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C	12558817	YFJAKXVQBAEODE-DJKKODMXSA-N	435.282	1.671	30	40	IDEB	
COc1cccc(CN(C)CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	21579549	SHHDPVPJRYHRMK-UHFFFAOYSA-N	442.541	1.532	30	40	IDEB	
N#Cc1ccc(CN2CCC(NC(=O)C[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1	524733141	YPKAQKFLJNBJHJ-NRFANRHFSA-N	431.496	1.780	30	40	IDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	101311646	UEKNSWRPECIZKE-OXLCNLPBSA-N	437.312	1.836	30	40	IDEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CCNC(=O)C4)cs3)n2)C1	585293965	FEIHSHYZOAINDD-CQSZACIVSA-N	425.518	1.557	30	40	IDEB	
CC(C)(C)c1ccnc(N[C@H]2CO[C@@H]3[C@@H](NS(=O)(=O)c4ccccc4C#N)CO[C@H]23)n1	5438501	RIGQHIIQZJMQRF-ILRDRHFLSA-N	443.529	1.571	30	40	IDEB	biogenic,in-vitro
COc1ccc(C)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9293658	XBLGMKQQHJMQNP-NPWBBNBUSA-N	426.516	1.860	30	40	IDEB	
C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)NCCc1ccc(OC)c(OC)c1	9827534	SUBPKVOWUFAVEC-UHFFFAOYSA-N	448.545	1.146	30	40	IDEB	
C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](CO)Cc1c[nH]c2ccccc12	539970628	GQZGBPVDHCEMFY-PBHICJAKSA-N	426.498	1.426	30	40	IDEB	
CNC(=O)c1ccc(CN(C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)C2CC2)cc1	12873530	VXDAYOUMSAWKOT-UHFFFAOYSA-N	440.525	1.730	30	40	IDEB	
C=CCn1c(SCC(=O)Nc2cccc(S(N)(=O)=O)c2)nnc1-c1ccncc1	13134025	MONWKRQJKCWBEH-UHFFFAOYSA-N	430.515	1.904	30	40	IDEB	
O=C(Cc1csc(N2CCCC2=O)n1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14083641	VXVKKFLFFZEJDU-UHFFFAOYSA-N	447.542	1.922	30	40	IDEB	
O=C(CN1C(=O)COc2ccccc21)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	14180997	CZZGRTMZWQJCDF-UHFFFAOYSA-N	428.470	1.521	30	40	IDEB	
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1	32579259	JHVUUBSFPPVHQL-UHFFFAOYSA-N	431.518	1.354	30	40	IDEB	
O=C(CCN1C(=O)CCC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	2171432759	PGKMEMWFSDTAJJ-UHFFFAOYSA-N	429.476	1.978	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCCCC3=O)CC2)cc1	12849451	KZIYVEUIHMDLKA-UHFFFAOYSA-N	446.573	1.868	30	40	IDEB	
C=CCn1c(SCC(=O)NC(=O)NC)nnc1[C@H]1CC(c2ccccc2)=NNC1=O	19897578	IGQJYSMDPNSFLB-CYBMUJFWSA-N	427.490	1.020	30	40	IDEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)c2coc(NC(=O)c3cnccn3)n2)cc1	77196575	KYHZPOLYBPFTIA-UHFFFAOYSA-N	430.402	1.634	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	245230182	MXEJBYRBGNZQEX-NMFSUFKKSA-N	427.545	1.831	30	40	IDEB	
COc1nc(N/N=C/c2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])nc(N2CCOCC2)n1	408718311	JHOSXTRPNIXSFO-VXLYETTFSA-N	447.408	1.005	30	40	IDEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	5029646	BBWKTKLCLZHSJW-OFELHODLSA-N	436.482	1.915	30	40	IDEB	biogenic,in-vitro
C(#CCN1CCN(c2ccccn2)CC1)COC1CCN(c2ccc3nccn3n2)CC1	1889211964	XZWGUIOQHDTLRG-UHFFFAOYSA-N	431.544	1.935	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	13693790	AZDAZAJIJCIDJT-LJQANCHMSA-N	425.489	1.342	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)OCC(=O)NCCC#N)c1	15279762	LKPTXHYPNPNELK-UHFFFAOYSA-N	436.534	1.504	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	12276993	XLYPMEZEIRYZNL-XDLPEBSCSA-N	442.515	1.560	30	40	IDEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326800	DVSIJWWIHFHGFG-HXOBKFHXSA-N	425.533	1.269	30	40	IDEB	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccccc3)c2=O)=C(C#N)[C@@H]1c1ccccc1	2274992	RZJHQULBEIBGTI-LJLZWOEMSA-N	429.501	1.901	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2c(NCCOCCO)nc3c(C)cccn3c2=O)SC1=S	2348955	GHTRZJSOLIODBV-QINSGFPZSA-N	446.554	1.811	30	40	IDEB	
Cn1c(=O)c2c(ncn2CCCC(=O)Nc2nc(-c3ccc(C#N)cc3)cs2)n(C)c1=O	9223082	PXJJXZSTSSJGFX-UHFFFAOYSA-N	449.496	1.848	30	40	IDEB	
Cc1n(CC(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@H](C)O[C@H](C)C1	12515441	VPVDTEQROJJUOD-QGFMHUBQSA-N	443.568	1.509	30	40	IDEB	
CCNC(=S)N/N=C/c1cc(I)c(OCC(=O)O)c(OC)c1	34688592	CGENRCHUKNQTBN-OMCISZLKSA-N	437.259	1.581	30	40	IDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)C[C@H]1CSc2nc3c(c(=O)n21)CCC3	90743715	NARKJRNKNUCTJR-AWEZNQCLSA-N	438.509	1.066	30	40	IDEB	
COc1ccc([C@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	13692324	QNTRSMXPKISFEH-FQEVSTJZSA-N	440.500	1.946	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431855	LHNASHGAKRZJRY-XRGQIBNMSA-N	429.542	1.616	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102743763	SQUSGZHKTMILTI-NHFXJNLRSA-N	441.459	1.983	30	40	IDEB	
COC(=O)/C(=N/O)[C@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	102917453	QHBVVISEHPGMQR-NONDHBLVSA-N	448.413	1.867	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	3624660	ZLCYICIYKCVXCK-LADGPHEKSA-N	437.448	1.383	30	40	IDEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1I	9273365	YXKSFAPNPZHILA-PNZORISLSA-N	436.296	1.913	30	40	IDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1	102542119	VYWUMZDDXLOMOV-GHNGSUTGSA-N	427.413	1.942	30	40	IDEB	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1cccc(S(=O)(=O)N2CCOCC2)c1	102571795	UAIHZNKPFIFROR-QOCHGBHMSA-N	427.486	1.898	30	40	IDEB	
CCOC(=O)COc1c(Br)cc(/C=N/NC(=N)N[N+](=O)[O-])cc1OCC	408730224	PBFIDUKRQAYXHI-REZTVBANSA-N	432.231	1.429	30	40	IDEB	
N#Cc1ccc(CN2CCN(CC(=O)N(C3CCCC3)[C@H]3CCS(=O)(=O)C3)CC2)cc1	22799886	VWCKMSINQGIMEG-QFIPXVFZSA-N	444.601	1.634	30	40	IDEB	
O=C(CON/C=N/C(=S)Nc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1	8781684	ZGKQEMQOICJVNJ-UHFFFAOYSA-N	425.820	1.859	30	40	IDEB	
N#Cc1c(N)n[nH]c1CCCCCNC(=O)C(=O)Nc1cc(Cl)ccc1-n1cncn1	58434401	CQAWBVVAQDGZNG-UHFFFAOYSA-N	441.883	1.565	30	40	IDEB	
NCCOCCOCCNC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21	1220519264	ILEXOUGGKQHBOX-UHFFFAOYSA-N	435.524	1.821	30	40	IDEB	
COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1	3624866	JSJOIGIVOQSWBO-VWNXMTODSA-N	437.448	1.239	30	40	IDEB	
CN(C(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1C(=O)N2C)C1(C#N)CCCCC1	8705824	YNACVZQIAXIUQJ-QHCPKHFHSA-N	438.484	1.823	30	40	IDEB	
C=C(C)CN1CCN(CC(=O)N2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1	22917249	GCNUFNGOLCWXSF-UHFFFAOYSA-N	427.593	1.869	30	40	IDEB	
O=C1NC(=S)N(c2ccccc2)C(=O)[C@@H]1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	408739622	DHCZASUVGSLIAZ-KBSHCFNASA-N	428.386	1.965	30	40	IDEB	
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC(=O)OC)C2=O)cc1OCC	408548050	CKNVDRGNRXZSGL-NTUHNPAUSA-N	437.246	1.926	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316255	HTZLAHMRHHGVJO-GXOGYLBKSA-N	432.907	1.815	30	40	IDEB	
COc1ccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)/N=C3/NCCS3)n2C)cc1	9263913	RCHNWCWRQCAVIB-NSHDSACASA-N	434.547	1.626	30	40	IDEB	
CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)N1CCOCC1	14254533	QGCVMPSRRSPINF-UHFFFAOYSA-N	434.562	1.186	30	40	IDEB	
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C1	19587147	GXPADOKZRIEIKQ-RLWLMLJZSA-N	444.535	1.738	30	40	IDEB	
COc1cc(OC)c(N2/C(=N\C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101310160	OGBSYQNTYGXYJC-LNRLDFSFSA-N	429.907	1.872	30	40	IDEB	
CCC(=N\NC(=S)NCCN(CC)CC)/C(C)=N/NC(=S)NCCN(CC)CC	5572757	WFKLZFWBSWQBAH-LKNRODPVSA-N	444.719	1.740	30	40	IDEB	
COc1ccc(OC)c(NC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)c1	3450809	IJZKVBZJDIYOOG-UHFFFAOYSA-N	433.442	1.036	30	40	IDEB	
CC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	102573046	YWJFBIXAIPSDAP-ZBJSNUHESA-N	427.486	1.898	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	250830880	RBCLSYRDYAVQGI-YMQHIKHWSA-N	445.509	1.630	30	40	IDEB	biogenic
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326680	AJYLKOQJYUQWLQ-UZUQRXQVSA-N	426.517	1.236	30	40	IDEB	
C=CCOc1ccc(C(=O)N(CCOC)c2c(N)n(CCCC)c(=O)[nH]c2=O)cc1OC	9868537	UJEHVRVUPQSJJW-UHFFFAOYSA-N	446.504	1.786	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O	14244122	ZPEYCIOAXPCFRJ-UKRRQHHQSA-N	448.497	1.050	30	40	IDEB	
N#Cc1c2n(c(=O)n(CC(=O)NC3(c4ccc5c(c4)OCCO5)CCCC3)c1=O)CCC2	25032898	LWWBNMSSALDCFW-UHFFFAOYSA-N	436.468	1.185	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312622	ILWWVBLKLCCSSS-KDIIBKRDSA-N	428.488	1.170	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	102736580	FOHOJFNURZHUIY-YDJIHCHBSA-N	439.516	1.576	30	40	IDEB	
C#Cc1cccc(NCC(=O)N(CCOC)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c1	12606939	ICRFATKQGNDBPI-UHFFFAOYSA-N	447.495	1.240	30	40	IDEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCC(C(N)=O)CC2)c(C(=O)OCC)c1C	13523639	VWDFVPZLYKMFRL-UHFFFAOYSA-N	437.518	1.712	30	40	IDEB	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CC[C@@H](OC(C)=O)[C@@]4(C=O)[C@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	68602305	ZJRYOJLHQNZBNA-DHWAKZESSA-N	448.512	1.358	30	40	IDEB	
C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)CC1	8915083	BJLUOKNNCRHELW-UHFFFAOYSA-N	428.924	1.823	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	13722560	VHPPHDHSZWOZGV-IBGZPJMESA-N	425.489	1.722	30	40	IDEB	
NC(=S)N/N=C/c1cc(I)c(O)c(I)c1	13763967	URUZIJZUGSVSRZ-KGVSQERTSA-N	447.039	1.769	30	40	IDEB	
CC[C@@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](CC)CO	97944603	MDZQPNRDHKJTOS-OCAPTIKFSA-N	432.308	1.302	30	40	IDEB	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccco1	102542126	VYWUMZDDXLOMOV-SELCWUDQSA-N	427.413	1.942	30	40	IDEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	9290590	FAROFEPFIBSAFW-ZSPRGJAKSA-N	447.332	1.915	30	40	IDEB	
C=CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1	16035318	SUPHVELJLUAYIC-UHFFFAOYSA-N	443.525	1.657	30	40	IDEB	
O=C(C[C@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc2c(c1)OCCO2	71281970	PGZDFQLTFCEWIU-XHADFYDMSA-N	427.848	1.918	30	40	IDEB	
C=CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C(F)(F)F)c1	14353010	KSMUTTWLFGBDEW-ZDUSSCGKSA-N	440.465	1.185	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101302647	BDHNMUGIIQKEOJ-RHDHSSKXSA-N	426.516	1.200	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2CNC(=O)C(=O)Nc2ccccc2C#N)cc1	9806635	HYURGUXSRRYRSY-INIZCTEOSA-N	442.497	1.475	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@]2(O3)[C@@H]1C(=O)NC(C)(C)C	100431859	LHNASHGAKRZJRY-HBLJDGLJSA-N	429.542	1.616	30	40	IDEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	8994791	HWZDHWODRQMPTN-PSEQUABUSA-N	425.532	1.609	30	40	IDEB	
Cc1nc2c(C(N)=O)ncn2c(C)c1CCC(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	24496986	JPWCLYMAUYTYSD-UHFFFAOYSA-N	445.527	1.594	30	40	IDEB	
O=C(COC(=O)c1ccc([N+](=O)[O-])o1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9223059	WWQDQPATZUNTFK-UHFFFAOYSA-N	436.402	1.454	30	40	IDEB	
C=CCN([C@@H]1CS(=O)(=O)C[C@H]1NC(=O)OCC)S(=O)(=O)c1ccc(C)c(C)c1	575421542	JWJUTULXWFFMQL-IAGOWNOFSA-N	430.548	1.392	30	40	IDEB	
COc1nc(N/N=C/c2cc3c(cc2Br)OCO3)nc(N2CCOCC2)n1	8383266	CQSVPRBBMZTZBV-QGMBQPNBSA-N	437.254	1.654	30	40	IDEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)ccc1O	8637229	BKJBRXXYDQEMLA-FSJBWODESA-N	434.456	1.642	30	40	IDEB	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cnccn1	2207677	RREIBRGHPMJYEU-UHFFFAOYSA-N	431.503	1.299	30	40	IDEB	
CN1C(=O)N(C)[C@@]2(O)/C(=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3[C@@]12O	13302291	FBLGRDBPYWFAER-QCRVFEMOSA-N	428.361	1.164	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	32634889	IPWLPJMYFQDYCL-SGFPKLHMSA-N	425.532	1.813	30	40	IDEB	
CN(CCC#N)C(=O)CN1CCN(CCN2C(=O)c3cccc4cccc(c34)C2=O)CC1	252479559	BHMIJMIPUCUFII-UHFFFAOYSA-N	433.512	1.425	30	40	IDEB	
N#CCSc1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1C[C@H]1CCCO1	6552250	XYAPNJRFFCOTRC-MRXNPFEDSA-N	449.558	1.761	30	40	IDEB	
COc1ccc(-c2cc(C(=O)NN3CC(=O)C(c4nc5ccccc5n4C)=C3N)[nH]n2)cc1	9661798	YJTQMVHFTVVKDE-UHFFFAOYSA-N	443.467	1.829	30	40	IDEB	
N#Cc1ccsc1NC(=O)CCN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1	25405490	AKPWCIAJVFBGOA-SFHVURJKSA-N	426.498	1.933	30	40	IDEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409358039	JUTVKIWNVTWOEO-NSHDSACASA-N	442.384	1.841	30	40	IDEB	
COc1c(C)cc(S(=O)(=O)N/C(N)=N/CCC[C@@H](N)C(=O)OC(C)(C)C)c(C)c1C	214697759	PQFURAIFTCMANS-OAHLLOKOSA-N	442.582	1.663	30	40	IDEB	
C#CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=O)NC1=O	409049357	QNAOPEDCYZMDJP-UHFFFAOYSA-N	428.036	1.973	30	40	IDEB	
C#CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2Cl)CC1	13086422	MCBDQWUZURGBSE-UHFFFAOYSA-N	425.938	1.327	30	40	IDEB	
N#Cc1cccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1	31773058	JDRVJZYGPSXALJ-QGZVFWFLSA-N	440.524	1.320	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)CC1	67285774	COQUVIRUMSNNND-HXUWFJFHSA-N	430.505	1.376	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312639	OJIJMSMYZDCBJK-PTIJJCGTSA-N	442.515	1.560	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245230828	ZVJNDYNNGZZHDZ-BHQAQYLNSA-N	435.524	1.698	30	40	IDEB	
CNS(=O)(=O)NC1CCN(C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1	584258430	RVQATNLLXYGWSW-UHFFFAOYSA-N	428.514	1.796	30	40	IDEB	
N#CC1(NC(=O)COC(=O)CCCNC2=NS(=O)(=O)c3ccccc32)CCCCC1	9787730	BTFWMQRQLNWXNF-UHFFFAOYSA-N	432.502	1.391	30	40	IDEB	
COC(=O)C[C@@H]1SC(=O)N/C1=N/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	16778980	IIELPZNJQXBZGZ-NWDGAFQWSA-N	449.514	1.613	30	40	IDEB	
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)COP(=O)(O)O	22116582	JDOZJEUDSLGTLU-MKIDGPAKSA-N	440.429	1.675	30	40	IDEB	in-vitro
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)CC1	1889218192	HAGCTCCRMHKGEC-UHFFFAOYSA-N	449.602	1.112	30	40	IDEB	
N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	2662453	YZYFFQLTRQKTIV-UHFFFAOYSA-N	443.481	1.241	30	40	IDEB	
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCCCOC)CC1	13810505	JOULIENHGVNSBR-INIZCTEOSA-N	440.504	1.668	30	40	IDEB	
CC1(C)Cc2c(C#N)c(OCC(=O)NCc3ccco3)nc(N3CCOCC3)c2CO1	40284318	DBSWLYKXTWXWLU-UHFFFAOYSA-N	426.473	1.929	30	40	IDEB	
COc1ccc(CCN2CNC(=NS(=O)(=O)c3cccc4nsnc34)NC2)cc1	40387468	DPFLISZKPRNOLU-UHFFFAOYSA-N	432.531	1.397	30	40	IDEB	
O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)NCC#CCOc1ccc2c(c1)OCO2	90730695	WKRIDHBOKUMCFO-CQSZACIVSA-N	439.493	1.696	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(-n4cnnn4)cc3)CC2)cc1	12876222	JJIXYKJATLSHKF-UHFFFAOYSA-N	437.485	1.573	30	40	IDEB	
C=CC(C)(C)[C@@]12CC(=O)C(=O)N3/C(=C/c4cnc[nH]4)C(=O)N[C@]31N(OC)c1ccccc12	35458600	JNTXZCAYFJHPJL-ZAYCRUKZSA-N	433.468	1.867	30	40	IDEB	in-vitro
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48333684	NDYNUQBMHMBAIS-GDBMZVCRSA-N	428.432	1.209	30	40	IDEB	
C=CCNC(=O)CN(c1c(C)n(C)n(-c2ccccc2)c1=O)S(=O)(=O)c1ccccc1	408790541	SISMJZACHFITQB-UHFFFAOYSA-N	440.525	1.982	30	40	IDEB	
COc1cc([C@@H]2NC(=S)NC(C)=C2C(C)=O)cc(Br)c1OCC(N)=O	13914767	LCEAGEUGAVSMKV-AWEZNQCLSA-N	428.308	1.704	30	40	IDEB	
CCn1cc([C@@H]2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)c(C)n1	57730448	GNBOQCOPTVDGHJ-JKSUJKDBSA-N	448.574	1.852	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309848	OBWCHMGPDSNYOV-BZINMVKRSA-N	443.591	1.797	30	40	IDEB	
Cc1nnc(N/N=C/c2cc(Br)cc(I)c2O)n1N	408720800	ZQTCCNPREVPTQX-LNKIKWGQSA-N	437.039	1.819	30	40	IDEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccccc2I)c1=O	29750096	XZQKZKHWDILMPV-UHFFFAOYSA-N	436.209	1.460	30	40	IDEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326802	DVSIJWWIHFHGFG-UZUQRXQVSA-N	425.533	1.269	30	40	IDEB	
C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1	1888860369	NXHGOSIKOVCNPE-CVDCTZTESA-N	427.545	1.473	30	40	IDEB	
Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9110828	VEIIRHXVHNFLHI-JKHIYUEESA-N	449.471	1.013	30	40	IDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1	9424189	PNMXYMAONGVRNH-SFHVURJKSA-N	428.397	1.888	30	40	IDEB	
CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O	8951681	VUXCXHLNFMFPBS-WMRQCJFBSA-N	437.477	1.135	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	32634172	YGUSMUAPGVFVDM-GTBJWYNWSA-N	443.522	1.952	30	40	IDEB	
C=CCn1c(=O)c2ccc(C(=O)N[C@H](C)CC)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	35481502	WHEMZHWXRCEABN-CQSZACIVSA-N	440.504	1.050	30	40	IDEB	
COC(=O)[C@H](Cc1cccc(C(=N)N)c1)C(C)=NC(O)=c1ccc(=C2C=CN([O])C=C2)cc1	1560411668	MIIMNBCUHMOPFN-JOCHJYFZSA-N	445.499	1.926	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]3CO[C@@H]2O3)cc1	5225154	HNBAANRXJPVKLZ-DZKSOMNXSA-N	441.465	1.439	30	40	IDEB	
CN(C)C(=O)CN1C(=O)[C@H]2C/C(=N\Nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)CC[C@H]2C1=O	100671607	DTYUAJBTVHJMOI-BOHNGVCUSA-N	432.393	1.144	30	40	IDEB	
COc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCC(N)=O	13148082	OUADAYFFWXSQIO-UFWORHAWSA-N	442.837	1.433	30	40	IDEB	
C=CCn1c(=O)/c(=C/c2cccc([N+](=O)[O-])c2)s/c1=C(/C#N)c1nnc2n1CCCCC2	101350739	NUICJXQOQWPXSI-NZMUFIEBSA-N	448.508	1.873	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	105348574	PTCKZDIUMDEPJO-YSCCNKOQSA-N	426.516	1.484	30	40	IDEB	
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1NC(C)=O	250830876	RBCLSYRDYAVQGI-NXNFSMPISA-N	445.509	1.630	30	40	IDEB	biogenic
Cc1nc2ccccn2c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	4039035	KBSJGMANYBQASA-NRFANRHFSA-N	447.495	1.948	30	40	IDEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326679	AJYLKOQJYUQWLQ-GAJHUEQPSA-N	426.517	1.236	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCCO)CC2)nc(-c2ccccc2)c2c1CCCC2	20646620	ZWJURUFMKCLXMB-UHFFFAOYSA-N	447.539	1.646	30	40	IDEB	
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCC(=O)N1CCOCC1	20929095	XAFBCMXUUNDBIN-HYARGMPZSA-N	447.513	1.554	30	40	IDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	101310206	LFWNPCGDURULSC-WSRLIZKGSA-N	434.923	1.605	30	40	IDEB	
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO	255970824	FAGYGQYGBIUTAJ-BPQIPLTHSA-N	448.520	1.329	30	40	IDEB	
C=CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCCN2CCOCC2)c1=N	9135277	ILBLUKDXSXKRMV-UHFFFAOYSA-N	436.516	1.075	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9242980	JQUCSJTXJNTFBZ-SFJAUFLASA-N	440.543	1.590	30	40	IDEB	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccc(O)cc2)/C1=C(\O)c1cccc([N+](=O)[O-])c1	102890385	KUUYWRLDNSCJNU-GHNGSUTGSA-N	428.397	1.731	30	40	IDEB	
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	23845745	YYYMZRCHJONXID-UHFFFAOYSA-N	439.497	1.965	30	40	IDEB	
Cc1ccc(Cl)cc1N1/C(=N/C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	32634244	BPJPKNBDSIAQNS-VLCBPTRESA-N	432.907	1.351	30	40	IDEB	
CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O	103670893	IAMVVSHTWIUKAP-SNVBAGLBSA-N	439.387	1.336	30	40	IDEB	
C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccccc1C#N	12986477	ITIMRQRKBPLBMP-OAHLLOKOSA-N	449.554	1.802	30	40	IDEB	
COC(=O)[C@@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O	16958160	QMUAXERUCRHCGR-OAHLLOKOSA-N	435.352	1.580	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCNCCO)[C@H]2c2ccc(OC)cc2)cc1	25179841	ZDIVXNHIEWKTRY-FQEVSTJZSA-N	426.469	1.864	30	40	IDEB	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2O[C@@H]2C(=O)[C@](C)(O)[C@@H]1OC(=O)C(=C)C	31158345	BWAZUXQZSXFTJK-VPTIGGDOSA-N	448.468	1.187	30	40	IDEB	biogenic,in-vitro
Cc1cn(CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)c(=O)n1-c1ccc(C#N)cc1	48354610	URIGKVYIVFUGAT-HXUWFJFHSA-N	442.541	1.777	30	40	IDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1	90610534	WJYVAAVQWJYKSI-OAHLLOKOSA-N	425.872	1.990	30	40	IDEB	
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C	12924629	FEEZOXFZNIAABP-UHFFFAOYSA-N	444.513	1.827	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1	19991378	ADFJZZSGTPVARV-MRXNPFEDSA-N	428.562	1.821	30	40	IDEB	
CC(C)[C@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc2c(c1)OCCCO2	13164136	DNPWCNOTWDIFTO-NRFANRHFSA-N	438.484	1.503	30	40	IDEB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCN3C)CC1	22734304	YKCAHSKUVITNGC-QHCPKHFHSA-N	446.555	1.594	30	40	IDEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S	2347215	DBJNDDXJXGGRMI-WJDWOHSUSA-N	447.586	1.165	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9293782	GKSYOPDGVJHWHC-YPBRSNMLSA-N	428.488	1.170	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)c([N+](=O)[O-])c1	39888748	FZNCOOMWJPLXAV-HNNXBMFYSA-N	428.401	1.258	30	40	IDEB	
Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	9466898	BXYIWWXNAJPEHW-MRXNPFEDSA-N	449.510	1.506	30	40	IDEB	
COCCn1c(CCC(=O)Nc2ccc(C#N)cc2)nc2c1c(=O)[nH]c(=O)n2CC(C)C	9507555	HVFKTAAVLWXGGP-UHFFFAOYSA-N	438.488	1.632	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2Cc1ccccc1Cl	8809335	WDKVAYLDMVAPER-UHFFFAOYSA-N	449.858	1.893	30	40	IDEB	
C=CCN(C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1nc2c(s1)CCCC2	23656589	IHQGSYKQWBIZAJ-CYBMUJFWSA-N	436.559	1.706	30	40	IDEB	
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OC	409211506	NNTVUICMOCQTNX-GHXNOFRVSA-N	439.287	1.700	30	40	IDEB	
O=[N+]([O-])c1ccc(O)c(/C=N/c2nnc3n(/N=C/c4cc([N+](=O)[O-])ccc4O)cnn23)c1	8781384	CKXFMMACRDNSEU-NDILIQOGSA-N	437.332	1.786	30	40	IDEB	
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(CC(=O)O)c1ccccc12	27023125	QGTXDQSNGCTFPI-QHCPKHFHSA-N	440.452	1.762	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccccn1	102751007	FLGWVXJLRRXPGB-LFVOPCPISA-N	436.468	1.900	30	40	IDEB	
COc1ccccc1CN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9488648	JDLUBAPAJFFQFJ-QWESTDSTSA-N	426.516	1.547	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(F)c(F)c2F)cc1	32868707	AYQMJZMRXPQIIC-UHFFFAOYSA-N	426.372	1.811	30	40	IDEB	
Brc1ccccc1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	33152980	MSHAGUHSCXJYNG-MOSHPQCFSA-N	448.325	1.753	30	40	IDEB	
CCc1c(C)sc(NC(=O)[C@@H]2C[C@@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c1C#N	57730627	MVCVLXGCFDHOTB-HOTGVXAUSA-N	436.563	1.751	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21	6190582	AWGRGEXWNNGUTK-JJDSTIRJSA-N	428.876	1.362	30	40	IDEB	
C=C(C)Cn1c(N2CCN(Cc3ccccc3Cl)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952562	QBRULBXTTRPDPA-UHFFFAOYSA-N	428.924	1.975	30	40	IDEB	
N#Cc1ccc(N2CCC3(CC2)O[C@@H](C(=O)NCc2cccnc2)Cn2ccnc23)nc1	96243834	LPEULEARNQXYTQ-LJQANCHMSA-N	429.484	1.756	30	40	IDEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100326746	QWNLVFJAYZOLCD-JKIFEVAISA-N	436.807	1.835	30	40	IDEB	
Cc1nc2ccnn2c(C)c1C(=O)NCC#CCNC(=O)c1c(C)nc2ccnn2c1C	681339929	VBNKOAMACLJYNH-UHFFFAOYSA-N	430.472	1.169	30	40	IDEB	
Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9015228	IZBRHESSCUCOFQ-KZKMUKRCSA-N	448.483	1.618	30	40	IDEB	
C/C(Cl)=C\Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	13777268	URHLRTGWALYJOL-CSKARUKUSA-N	427.852	1.345	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	20888891	QZTZLXWYEOEUTM-HKUYNNGSSA-N	438.546	1.395	30	40	IDEB	
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C2/C(=O)Nc3ccccc32)CC1	59489824	IUCNEQNKMDAAIW-UHFFFAOYSA-N	444.473	1.299	30	40	IDEB	
COCCOC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC(C)=C2C(=O)c1ccccc1	6461725	RHBHXEDGQWARRV-DEOSSOPVSA-N	434.448	1.963	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@H]3CCCC[C@@H]3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431771	AJBSKPXAYYUJSZ-YIHRMWGHSA-N	429.561	1.933	30	40	IDEB	
CNC(=O)[C@H]1CCCN(c2cc(N3CCC[C@@H](C(=O)NC)C3)c([N+](=O)[O-])cc2C#N)C1	559616098	JHDMDEVVVRXULA-LSDHHAIUSA-N	428.493	1.391	30	40	IDEB	
C[C@H]1CCCC[C@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O	23717861	LMUHFLUTJBNZJI-KKSFZXQISA-N	445.545	1.323	30	40	IDEB	
Nc1ccc(C(=O)NCCCC#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1	1848349781	DNVCGBUSZDRSQK-OAQYLSRUSA-N	444.491	1.592	30	40	IDEB	
COC(=O)CN(CC#N)CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1	72308124	TUMLRFKBJNIYBJ-IYBDPMFKSA-N	436.534	1.290	30	40	IDEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1	9051723	SIRILUMLMCTCRA-QGZVFWFLSA-N	433.889	1.745	30	40	IDEB	
O=C(CSc1n[nH]c(=O)n1C1CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	9051190	CRYCNCPREXWSOF-UHFFFAOYSA-N	436.519	1.108	30	40	IDEB	
COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	4110970	ONYJINBQOXJSJX-HSZRJFAPSA-N	440.452	1.461	30	40	IDEB	biogenic
CN(C)c1ccc(/C=N/Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1	9354921	NKXMTKNGDHXQDF-ZVHZXABRSA-N	431.500	1.994	30	40	IDEB	
C=CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21	13133261	ZYMPLSXHCNIOIX-BSBNDGSWSA-N	431.495	1.804	30	40	IDEB	
Cc1cc(C)nc(N/C(=N/C(=O)CSc2nnc(C)s2)NCCc2c[nH]cn2)n1	14729885	NUJBBANSXZTJCK-UHFFFAOYSA-N	431.551	1.896	30	40	IDEB	
NNC(=S)N/N=C(\c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1cccc([N+](=O)[O-])c1	17211913	OCLVLAOKHQSPDZ-LUILSVGHSA-N	447.864	1.673	30	40	IDEB	
CCN1CCN(c2ccccc2NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)CC1	22964548	HBFIHUFHQWZUCT-UHFFFAOYSA-N	441.557	1.959	30	40	IDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	11504851	OHTTWFGGKUMFGW-JLXBBBJOSA-N	449.529	1.318	30	40	IDEB	
C=CCN1CCN([C@H](c2cc(OC)ccc2OC)c2nnnn2C[C@H]2CCCO2)CC1	19551219	NLWGZBMHPQBXQU-WIYYLYMNSA-N	428.537	1.762	30	40	IDEB	
COCCNC(=O)C[N+]1(CC(=O)NCCOC)CCC(c2nc3ccccc3s2)CC1	9789772	BXBRAPHCGFJNOO-UHFFFAOYSA-O	449.597	1.516	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	100937133	XLYPMEZEIRYZNL-PTIJJCGTSA-N	442.515	1.560	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	102739567	PMHMPCSBFRDXHR-LFVOPCPISA-N	425.489	1.566	30	40	IDEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	9290593	FAROFEPFIBSAFW-GXWWUJSJSA-N	447.332	1.915	30	40	IDEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1	10453733	CCCDFJRSJDQNRK-UHFFFAOYSA-N	435.433	1.585	30	40	IDEB	
CC(C)Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2	20591838	WNTIBNINDCTKRO-UHFFFAOYSA-N	425.533	1.148	30	40	IDEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@@H]1CS(=O)(=O)C[C@H]1O	104074067	UNLKRMXGPYZUGA-TZMCWYRMSA-N	425.919	1.133	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245230082	LHNASHGAKRZJRY-NZYYMUPHSA-N	429.542	1.616	30	40	IDEB	
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)n[nH]c1=S	23041843	DCTOQDDDSMYJAC-SFHVURJKSA-N	447.546	1.833	30	40	IDEB	
C=CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)[C@@H]1CCS(=O)(=O)C1	40158035	DKIISGQDRDCEHI-NVXWUHKLSA-N	444.550	1.428	30	40	IDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101299949	HWZDHWODRQMPTN-JSKCELRFSA-N	425.532	1.609	30	40	IDEB	
CCNC(=O)C[C@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O	9601454	IHJVXYSZHSGBIK-BQHWHHKNSA-N	435.502	1.884	30	40	IDEB	
CCOC(=O)C/N=C(\O)COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O	56949827	XKBBAWYKZUDUQN-UHFFFAOYSA-N	447.463	2.000	30	40	IDEB	
COc1ccc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(OC)c1OC	6924690	SLFYSAXSKPSNBF-HYARGMPZSA-N	443.508	1.780	30	40	IDEB	
COc1ccc(C[C@H](NC(C)=O)C(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)cc1	13084753	VQZZDKZSBWRASP-QFIPXVFZSA-N	449.511	1.990	30	40	IDEB	
CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O	36705295	SVQFZJWADQLRTK-HSALFYBXSA-N	435.528	1.968	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1	102749781	JIPPHVCPVRLHEZ-LFVOPCPISA-N	425.489	1.186	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	245230226	NQJBWKLNWSXJTP-HLSAHWISSA-N	441.503	1.693	30	40	IDEB	
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1	585293400	GSILASSVHBKDLR-OAHLLOKOSA-N	427.534	1.962	30	40	IDEB	
N#Cc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)cc1	3318976	TWTZGKRETMNYRT-UHFFFAOYSA-N	447.444	1.514	30	40	IDEB	
CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	3624861	ORRADQPUSCQRNF-JTHBVZDNSA-N	425.412	1.369	30	40	IDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	9293659	XBLGMKQQHJMQNP-QWESTDSTSA-N	426.516	1.860	30	40	IDEB	
CC[C@H](O)[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569999075	OBFKEHNWUXWRPI-YXASIOAQSA-N	446.540	1.688	30	40	IDEB	
C=CCN1C(=O)[C@]2(C(C(=O)OCCOC)=C(C)OC(N)=C2C(=O)OC)c2ccccc21	1792358	RJOGLAJQLXFSKS-QFIPXVFZSA-N	428.441	1.294	30	40	IDEB	
Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(Cc2ccccc2)c1C	9639110	XXEZIGTYDRVNGF-UHFFFAOYSA-N	445.483	1.411	30	40	IDEB	
N=C(N)N/N=C1/C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1	104273997	XYOASSRYGIPEPF-NYATXJBFSA-N	433.255	1.961	30	40	IDEB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)sc2c1CC[C@@H](C)C2	9911220	DWCDVVJLXGZJMF-GFCCVEGCSA-N	444.513	1.903	30	40	IDEB	
CCn1c(=O)n(C[C@@H](O)COc2ccc(C#N)cc2)c2cc(S(=O)(=O)N(C)C)ccc21	23148926	DCPPROQGCYMUCZ-MRXNPFEDSA-N	444.513	1.385	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)CC3(CCCCC3)C2=O)CC1	23703202	YZBNGYXKYQKZSK-UHFFFAOYSA-N	430.530	1.531	30	40	IDEB	
C[C@H]1C[S@@](=O)CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	72308396	MRKAXVMQNMEEAS-OHZJNBGDSA-N	440.591	1.329	30	40	IDEB	
C[C@@]1(O)CCN(C(=O)/C(CCC(=O)O)=N\c2ccccc2)C[C@H]1n1ccc(O)nc1=O	257199620	AADJLAOETZIAHH-PRLQEGHGSA-N	428.445	1.111	30	40	IDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc(Br)c1OCC(N)=O	409401630	BOAMBACTQGKLFV-KUDNYVPYSA-N	448.273	1.463	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32634446	JGTIZASVYKTXEO-LFCDXNAJSA-N	443.522	1.952	30	40	IDEB	
Cc1c([C@@H]2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)cnn1C	57730538	HMBBJNWAXHJYFT-GJZGRUSLSA-N	434.547	1.369	30	40	IDEB	
C#CCOc1cccc(CN2C[C@H](C(=O)N(C)C)[C@]3(COc4ccccc4C(=O)N3)C2)c1	72334341	DMXQLIAWLOGJDR-PXDATVDWSA-N	433.508	1.780	30	40	IDEB	
Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(c5ccccn5)CC4)CC3)nn12	1889214626	ZJIMHEOJJCXTPY-UHFFFAOYSA-N	446.559	1.639	30	40	IDEB	
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)n2)n[nH]c1=S	23041844	DCTOQDDDSMYJAC-GOSISDBHSA-N	447.546	1.833	30	40	IDEB	
CN1C(=O)[C@]2(C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)c2ccccc21	24192938	GPLNJOKXQBWTAY-RUZDIDTESA-N	447.491	1.728	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	12471982	BPBLWAOACBTLHZ-QZYSWDHYSA-N	427.545	1.831	30	40	IDEB	
CCOC(=O)C/C(C)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1	12558977	XFNPFRIKDJTZPM-JVPAYFMBSA-N	438.488	1.888	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@H](C)C3)cs2)cc1	22304697	TWFIPPLYVAXHFP-GASCZTMLSA-N	448.570	1.916	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccc(F)cc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	35314719	NQJBWKLNWSXJTP-FOQKNYKRSA-N	441.503	1.693	30	40	IDEB	
C=CCN1C(=O)/C(=C\Nc2ccc(C(=O)OCCN(CC)CC)cc2)C(=O)NC1=S	102411594	VRSCQHRBYDEQSS-VKAVYKQESA-N	430.530	1.910	30	40	IDEB	
C=CCN(C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)c1nc(-c2ccccc2)cs1	9670579	LJIIZWZCHGWRAO-UHFFFAOYSA-N	436.497	1.776	30	40	IDEB	
C[C@@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10807945	UABUPFJLKIIIEM-OAHLLOKOSA-N	443.481	1.763	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13554942	JUTZGAXGVOZWTM-FKQWUUPDSA-N	428.507	1.720	30	40	IDEB	
COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@]34C(O)(O)c3ccccc3[C@]4(O)O2)cc1	3624864	JSJOIGIVOQSWBO-UPVQGACJSA-N	437.448	1.239	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	100937793	ALXRTPJFCGKWDS-ZQSILRSRSA-N	432.907	1.815	30	40	IDEB	
Cc1ccc(NN=c2[nH]c3nonc3[nH]c2=N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	408721314	OPNXOGOEESHHQD-ZBKNUEDVSA-N	449.387	1.687	30	40	IDEB	
Cc1ccc(S(=O)(=O)OC[C@@H](O)[C@H](O)COS(=O)(=O)c2ccc(C)cc2)cc1	1712413	FOQGPMGPNUYCOK-QZTJIDSGSA-N	430.500	1.136	30	40	IDEB	
C=CCn1c(=O)/c(=C\c2ccc(OC)c(O)c2)s/c1=C(/C#N)c1nnc2n1CCCCC2	34700733	UQUUVWWRFXQYTL-HUQFEWAOSA-N	449.536	1.679	30	40	IDEB	
N#CCOc1ccc2[nH]cc([C@@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1	40267200	TYDYSNDOISDVDV-KUHUBIRLSA-N	432.502	1.001	30	40	IDEB	
CCOC(=O)C1=C(N)n2c(s/c(=C/c3ccccc3)c2=O)=C(C#N)[C@H]1c1ccccc1	20609495	RZJHQULBEIBGTI-HJDVLLJCSA-N	429.501	1.901	30	40	IDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1	32806251	YOYMAMNELKSHBH-UHFFFAOYSA-N	445.457	1.549	30	40	IDEB	
Cn1c(=O)c2c(nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2C)n(C)c1=O	35312959	JFZMQIXYHYLSLT-UHFFFAOYSA-N	444.542	1.513	30	40	IDEB	
NC(=O)C(/N=N/c1ccccc1S(=O)(=O)O)=N\Nc1ccccc1S(=O)(=O)O	104226538	KDJJLUZTXQJTOF-XVAPFDQUSA-N	427.420	1.175	30	40	IDEB	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1cccc([N+](=O)[O-])c1	104292354	OCLVLAOKHQSPDZ-VRHSPDTKSA-N	447.864	1.673	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	229999075	AJBSKPXAYYUJSZ-AUQVYRLMSA-N	429.561	1.933	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2CCCc1ccccc1	8973403	DUPDCPDVSSYCDR-UHFFFAOYSA-N	443.467	1.824	30	40	IDEB	
Cn1nc(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c2ccccc2c1=O	35421584	NJMMQSHVMOYYFQ-UHFFFAOYSA-N	439.497	1.585	30	40	IDEB	
CC(=O)/C=c1/[nH]/c(=C\C=C/c2ccccc2)c(=O)n1/C=C1\C(=O)Oc2ccccc2C1=O	104301933	HTZDFEWGQAPOFD-XOHYDJKYSA-N	426.428	1.683	30	40	IDEB	
Cn1c(N2CCN(Cc3csc(-c4ccc(F)cc4)n3)CC2)c(C#N)c(=O)n(C)c1=O	36397605	DNSMZBRHUMMJFO-UHFFFAOYSA-N	440.504	1.540	30	40	IDEB	
Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c(C)c1	12293542	VZZFJYNEEOXWHU-PJJVEECESA-N	428.510	1.849	30	40	IDEB	
CCn1cc([C@H]2C[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)c(C)n1	57730468	GNBOQCOPTVDGHJ-CVEARBPZSA-N	448.574	1.852	30	40	IDEB	
CC(C)NC(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)O1	96243663	ZTLGTDILRQOIEI-SFHVURJKSA-N	443.529	1.358	30	40	IDEB	
Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9292972	KHXNSRRAOQASMY-JKHIYUEESA-N	449.471	1.013	30	40	IDEB	
COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)NCC(=O)O)ccc2C1=O	12884109	NMRDGHFDIAJCEA-GXHLCREISA-N	443.408	1.908	30	40	IDEB	biogenic
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)cc1	9633600	RMNFAENMJBDGKI-UHFFFAOYSA-N	433.461	1.903	30	40	IDEB	
O=C(c1ccccc1OC[C@@H]1CO1)N1CCN(C(=O)c2ccccc2OC[C@H]2CO2)CC1	18024601	PGKIEASUPCXUNF-HDICACEKSA-N	438.480	1.840	30	40	IDEB	
C#CC[C@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1)c1ccccc1	89917301	XRTVHWJLSZXRAS-LAUBAEHRSA-N	427.482	1.793	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)NCCN(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294033	MWVUXEMFSKTDKR-OAHLLOKOSA-N	428.566	1.980	30	40	IDEB	
C#CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21	100875762	NTNBNRAYZXHLEK-XOMICKMZSA-N	429.479	1.251	30	40	IDEB	
Cc1cc(C)n(-c2cc(N3C[C@H]4CN(S(=O)(=O)c5ccc(C#N)cc5)C[C@H]4C3)ncn2)n1	2086896607	BYOINPQHWJVTJT-KDURUIRLSA-N	449.540	1.908	30	40	IDEB	
Cc1nn(C)cc1[C@H]1C[C@H](C(=O)Nc2sc3c(c2C#N)CCC3)N(C)S(=O)(=O)N1	57730644	MHCLTZPUNAWZPT-HUUCEWRRSA-N	434.547	1.369	30	40	IDEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1	103056646	CTCHMVMGMDXOJI-PPCHASGVSA-N	428.510	1.849	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)cc1	60346471	QQIUBIQFKRWZJW-NRFANRHFSA-N	442.497	1.655	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245230683	WQUPTLSJHYAABH-LJTNYMJHSA-N	427.545	1.831	30	40	IDEB	
COc1cc(/C=N\N=c2[nH]c3nonc3[nH]c2=NNc2ccc(C)cc2)ccc1OC(C)=O	408721261	NSKCVDAVJNIWJU-JJFYIABZSA-N	448.443	1.984	30	40	IDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1	9316306	AKDQYEQYEHFPHJ-UHFFFAOYSA-N	441.356	1.676	30	40	IDEB	
CCOC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)nc1C	14245765	ACFIWOXAHXJNDZ-ZFWWWQNUSA-N	439.559	1.955	30	40	IDEB	
COC(=O)C[C@@H]1SC(=O)N/C1=N/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	16778984	IIELPZNJQXBZGZ-RYUDHWBXSA-N	449.514	1.613	30	40	IDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@H](c1cc([N+](=O)[O-])ccc1O)C1=C(N2)c2ccccc2C1=O	19799792	SGIXTNMPGRWRRX-OAHLLOKOSA-N	432.392	1.863	30	40	IDEB	
O=C(C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O)Nc1ccc2c(c1)OCCO2	71281972	PGZDFQLTFCEWIU-URMYYVDKSA-N	427.848	1.918	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)cc1	8790324	YSZJKTQRCNOGKF-APZMTDQGSA-N	427.409	1.640	30	40	IDEB	biogenic
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1	13691653	AOWBECPZZFAVTH-HXUWFJFHSA-N	439.516	1.733	30	40	IDEB	
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118915225	JBVVDXJXIDYDMF-PNWMJNJUSA-N	446.540	1.688	30	40	IDEB	world
COc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1OC	8435546	XYAAFVWDRQLRLU-KGENOOAVSA-N	429.481	1.008	30	40	IDEB	
CO[C@H]1O[C@@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	37246087	HMEOJLHSNFGTKQ-AIUMHDJVSA-N	425.427	1.490	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	102739645	WZOZDLNFHXZSTM-LFVOPCPISA-N	425.489	1.566	30	40	IDEB	
CN(C)N=C1c2cc(S(=O)(=O)N(C)C)ccc2-c2ccc(S(=O)(=O)N(C)C)cc21	2707520	VOCSOPYAEMIHKX-UHFFFAOYSA-N	436.559	1.482	30	40	IDEB	
C=CCN1CCN([C@@H](c2ccc(OC)cc2OC)c2nnnn2C[C@@H]2CCCO2)CC1	20140801	MFXJKIRQUYUNDE-RXVVDRJESA-N	428.537	1.762	30	40	IDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NC[C@@H]4COCCO4)cs3)n2)C1	585293254	DPXODKVJQWJXEZ-LSDHHAIUSA-N	443.533	1.525	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccncc1	8898970	LIVOGFIQVVTPET-UHFFFAOYSA-N	425.474	1.268	30	40	IDEB	
C[C@@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	32753894	GQIANAQMEFWDTA-HNNXBMFYSA-N	449.554	1.802	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245230084	LHNASHGAKRZJRY-YILQHCAESA-N	429.542	1.616	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9042905	ACJVMERVPWWROC-DUEWJOCESA-N	440.543	1.480	30	40	IDEB	
C=CCn1c(CNC(=O)c2cccc(OC)c2)nnc1SCC(=O)N1CCOCC1	9426769	YTWZEXPCQCSDAG-UHFFFAOYSA-N	431.518	1.354	30	40	IDEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1CCCC2	20648173	CQDSVJIABYMMRA-QGZVFWFLSA-N	439.560	1.899	30	40	IDEB	
COc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OCC(=O)N1CCOCC1	207943567	IHKUGOFMAJMRDW-IWIPYMOSSA-N	442.541	1.931	30	40	IDEB	
CCOc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2ccccc2C#N)cc1	3439855	YUMWVGAVNKOCLW-UHFFFAOYSA-N	431.470	1.807	30	40	IDEB	
C=CCNC(=O)[C@@H](C)OC(=O)C1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1	11053694	JYGPGHVJWQWHPB-LLVKDONJSA-N	426.399	1.593	30	40	IDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)NC[C@H]4COCCO4)cs3)n2)C1	585293242	DPXODKVJQWJXEZ-CABCVRRESA-N	443.533	1.525	30	40	IDEB	
N#Cc1c(N)nc2c(c1N)CC(=O)N2c1cc(S(=O)(=O)N2CCCC2)ccc1Cl	25436290	JFBXMJIOLLODDW-UHFFFAOYSA-N	432.893	1.776	30	40	IDEB	
C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041486	KQWUUGQFAWJYMR-NRFANRHFSA-N	443.569	1.820	30	40	IDEB	
Cc1c(NC(=O)C[C@@H](C)/N=C2/NS(=O)(=O)c3ccccc32)nnn1Cc1ccncc1	1141388568	IARJHUWWZYKAHW-CYBMUJFWSA-N	439.501	1.486	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCC(c3ccccc3)=N2)cc1	8877354	UHVTYYFJJBZDOB-UHFFFAOYSA-N	426.454	1.016	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9579516	XKCKSHGHSBFFOD-BCJLPTRNSA-N	436.870	1.182	30	40	IDEB	
CCN1C(=O)C(=CN/C(=N/O)c2ccc(NC(=O)C3CC3)cc2)C(=O)N(CC)C1=S	13015675	LXUOMIBSPBNFBD-UHFFFAOYSA-N	429.502	1.640	30	40	IDEB	
CNS(=O)(=O)c1ccc(CNC(=O)CCc2c(C)nc3c(C#N)cnn3c2C)cc1	32824917	YFUSUPASBQEORD-UHFFFAOYSA-N	426.502	1.375	30	40	IDEB	
C=CCNS(=O)(=O)c1ccc(C(=O)NCCn2c(=O)c(C)nc3ccccc32)cc1	95943974	AHOPNJXFPFUTQA-UHFFFAOYSA-N	426.498	1.599	30	40	IDEB	
N#Cc1ncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)nc1C#N	8441981	JBXVXHBWBMJGIP-UHFFFAOYSA-N	440.456	1.725	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N3CCC(C(=O)OCC)CC3)cc2C1=O	9702008	YLEUVULXVJQOFN-CQSZACIVSA-N	442.468	1.816	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc(C(=O)NCC2CCN(c3ncccc3C#N)CC2)cc1	70929376	NXQHWVQXXLYJAV-UHFFFAOYSA-N	427.530	1.850	30	40	IDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	585293027	CBDZVIAHFIVIBQ-AWEZNQCLSA-N	427.534	1.977	30	40	IDEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccco1	9509885	RNCOOXQDFZJEKH-UHFFFAOYSA-N	431.401	1.718	30	40	IDEB	
CC(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	9580321	AMSOHEQSMXODTP-NOJWBWKLSA-N	426.516	1.513	30	40	IDEB	
COc1ccc([C@@H]2/C(=C(/C)NNC(N)=S)C(=O)C(=O)N2c2ccccc2OC)cc1	100252640	GHFTWMKWOGNTAS-XCMFGDQWSA-N	426.498	1.973	30	40	IDEB	
COC1=C/C(=C/c2c(N)n3c(nc2=O)sc2cc(S(C)(=O)=O)ccc23)C=CC1=O	15952516	SOUCSLKSXWEJMT-JXMROGBWSA-N	429.479	1.948	30	40	IDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	101310208	LFWNPCGDURULSC-XWEBQWQXSA-N	434.923	1.605	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	105348577	PTCKZDIUMDEPJO-PLNRRQQKSA-N	426.516	1.484	30	40	IDEB	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(NCCOCCO)C[C@H]1C)C2=O	604403954	FOZIFTCRZSCRAH-GIPWTMENSA-N	425.865	1.762	30	40	IDEB	biogenic
NC(=S)N/N=C/c1cc(I)cc(I)c1O	409384070	ZEKYSJFSZLLFHZ-KGVSQERTSA-N	447.039	1.769	30	40	IDEB	
CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccc(Cl)cc3c(=O)[nH]2)n1	3186744	DDWNKKTXDLMAOT-VIFPVBQESA-N	438.252	1.913	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	13135783	BDHNMUGIIQKEOJ-JSKCELRFSA-N	426.516	1.200	30	40	IDEB	
C[C@@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23	35457833	PCBBMDQLBUYDDZ-PTZKRJKTSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1[C@H]1CCS(=O)(=O)C1	9788882	ZWHJNTYNIVLHCZ-JTQLQIEISA-N	437.572	1.870	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	102739565	PMHMPCSBFRDXHR-WOOAAIBNSA-N	425.489	1.566	30	40	IDEB	
N#CCOc1ccc2[nH]cc([C@H](C(=O)O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1	40267201	TYDYSNDOISDVDV-AUUYWEPGSA-N	432.502	1.001	30	40	IDEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@@H](C1=O)[C@@H]23	253388169	PCBBMDQLBUYDDZ-FHTUDNOWSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
COc1ccc(-c2c3c(n([C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CCC3)cc1	5956377	ALSHYYMPYTWOHG-OUJGAGHGSA-N	444.509	1.226	30	40	IDEB	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCC(C#N)CC2)[C@@H](C(=O)N2CCC(C#N)CC2)C1	95465203	CHGXCNQURIMWEZ-OALUTQOASA-N	443.548	1.994	30	40	IDEB	
N=C(N)N/N=C\c1cc(I)c(O)c(I)c1	98087430	CWBIAMJDVMDYQH-DXNYSGJVSA-N	429.987	1.418	30	40	IDEB	
N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2cccc(N3CCCC3=O)c2)CC1	206608125	YNJGHNHIICHKKZ-UHFFFAOYSA-N	447.499	1.446	30	40	IDEB	
N#C/C(C(=O)NCc1ccco1)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	6148143	XSLGUNRFWBVMAW-PWBLIZTRSA-N	428.473	1.706	30	40	IDEB	
O=C(O)c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	12580157	IJYGSVSITBKZTL-XDHOZWIPSA-N	434.430	1.760	30	40	IDEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101316593	GBCLKEHZCAELNL-JSKCELRFSA-N	426.516	1.513	30	40	IDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)cc1	13130322	HINWCZCAPPEKEI-UHFFFAOYSA-N	431.426	1.403	30	40	IDEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1=O	14110184	PXPWUDFQNCKGQM-FQEVSTJZSA-N	426.454	1.367	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	35313247	LHNASHGAKRZJRY-HGRWERBWSA-N	429.542	1.616	30	40	IDEB	
CCOc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309021	RTKAOJZNTVZDBD-YPWSZFOLSA-N	426.516	1.942	30	40	IDEB	
Cc1c(C#N)c(NC(=O)CN2CCN(CC(=O)N(C)C)CC2)n(Cc2ccccc2)c1C	32797315	BSZXLCHCDLFORT-UHFFFAOYSA-N	436.560	1.669	30	40	IDEB	
C#CCn1/c(=N/C(=O)CN2C(=O)c3ccccc3C2=O)sc2cc(C(=O)OC)ccc21	100875150	BSSAQLZMNFPGHX-FCQUAONHSA-N	433.445	1.846	30	40	IDEB	
COc1nc(N/N=C/c2cc(Br)c(O)c(OC)c2)nc(N2CCOCC2)n1	15162324	JDRKESJCKIFDRR-GIJQJNRQSA-N	439.270	1.640	30	40	IDEB	
COC(=O)/C(=N\O)[C@@H](C(=O)C=C(C)C)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	104290945	QHBVVISEHPGMQR-NJZDQMEHSA-N	448.413	1.867	30	40	IDEB	
COC(=O)[C@@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409358038	JUTVKIWNVTWOEO-LLVKDONJSA-N	442.384	1.841	30	40	IDEB	
Cc1cccc(OC[C@H](O)Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	9012116	MSNZSDAFJJKXSV-FQIOEHTJSA-N	448.483	1.618	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NC(=O)NC2CCCCC2)CC1	12919325	TWZVIFGESSFDIZ-UHFFFAOYSA-N	433.534	1.023	30	40	IDEB	
COc1ccccc1/C(N)=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	39992594	ZWHICXTYUQXLGJ-UHFFFAOYSA-N	432.502	1.755	30	40	IDEB	
C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3cccs3)CC2=O)CC1	101081950	HIKDBUOGDVGTRM-UHFFFAOYSA-N	432.615	1.915	30	40	IDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)OC)[C@H](O)[C@H]1C(=C)CO	230033083	AVJUQDMJJVFSTK-YTPOKRGMSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
N#C[C@H](C(=N/NC(N)=S)/C(=N\NC(N)=S)[C@H](C#N)c1ccccc1)c1ccccc1	38802512	YHSIOISZLFPZGH-VUGARJEGSA-N	434.554	1.980	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	8995633	PTCKZDIUMDEPJO-NZPJPHLJSA-N	426.516	1.484	30	40	IDEB	
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCN(C)CC2)C[C@@H](C)O1	59489997	SIGHGFDZJOXNGN-OKILXGFUSA-N	425.511	1.886	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](N3C(=O)c4ccccc4C3=O)[C@H]3CO[C@H]2O3)cc1	109065982	HNBAANRXJPVKLZ-RXAXXCNQSA-N	441.465	1.439	30	40	IDEB	
C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OCC(C)=O)C1=O	12408067	DXVRYTCAJHDSSW-UHFFFAOYSA-N	435.502	1.784	30	40	IDEB	
COc1cccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	102664058	COWITFFQWCTXCF-RHDHSSKXSA-N	426.516	1.547	30	40	IDEB	
Cc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9110829	VEIIRHXVHNFLHI-PZLKWIMZSA-N	449.471	1.013	30	40	IDEB	
COc1cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2CCO)ccc1OCC#N	12525285	AUQWRCMJMQKYDZ-UHFFFAOYSA-N	447.451	1.505	30	40	IDEB	
Cc1cc(/C=N/NC2=N[C@@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1ccc(Cl)cc1	20507306	WMAHGUSRWFZKOM-MUCYYROYSA-N	427.896	1.849	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@@H](C)O[C@H](C)C3)cs2)cc1	22304693	TWFIPPLYVAXHFP-HUUCEWRRSA-N	448.570	1.916	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)N2CCCN(C(=O)c3ccncc3)CC2)c1	40106688	OCEIDCWCHWTIKE-UHFFFAOYSA-N	428.514	1.534	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230682	WQUPTLSJHYAABH-AYNNDYFXSA-N	427.545	1.831	30	40	IDEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\CSC(=O)N3)NC2=O)cc1	12080435	XIFVJVKFEBOYGB-LLVKDONJSA-N	435.487	1.549	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(-c2ccco2)c2c1CCCC2	20621999	GDXBZUBRYJGHEH-UHFFFAOYSA-N	449.511	1.599	30	40	IDEB	
C=CCN([C@H]1CS(=O)(=O)C[C@@H]1NC(=O)OCC)S(=O)(=O)c1ccc(C)c(C)c1	575421545	JWJUTULXWFFMQL-IRXDYDNUSA-N	430.548	1.392	30	40	IDEB	
CN(C)c1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101299953	HWZDHWODRQMPTN-MNGLYYNBSA-N	425.532	1.609	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	245225949	AWGRGEXWNNGUTK-WCLQXYBISA-N	428.876	1.362	30	40	IDEB	
Cc1nn(C)cc1[C@@H]1C[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)N(C)S(=O)(=O)N1	57730607	GVCGIOKUUHFYNP-HOTGVXAUSA-N	448.574	1.759	30	40	IDEB	
C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)N[C@@H]1CCS(=O)(=O)C1	9590757	GOFOHMJLFCHFHL-CQSZACIVSA-N	440.522	1.578	30	40	IDEB	
N#Cc1ccc(NC(=O)COC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)cc1	9663236	ZGTXTSOXHUYYJM-UHFFFAOYSA-N	447.444	1.514	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316444	LXMDAINMXWRSPQ-TWPXGBDXSA-N	440.499	1.267	30	40	IDEB	
CNC(=O)[C@H]1CCCN(c2cc(N3CCC[C@@H](C(=O)NC)C3)c(C#N)cc2[N+](=O)[O-])C1	559616095	JHDMDEVVVRXULA-CABCVRRESA-N	428.493	1.391	30	40	IDEB	
COc1ccccc1CN1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9488646	JDLUBAPAJFFQFJ-NPWBBNBUSA-N	426.516	1.547	30	40	IDEB	
CC(C)Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	6015134	BJJBVQPBSKSDES-FBCYGCLPSA-N	435.282	1.993	30	40	IDEB	
CCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9291863	RTKAOJZNTVZDBD-FXDIGPMBSA-N	426.516	1.942	30	40	IDEB	
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c1	9403908	FCZXBPYQXVHUMD-UHFFFAOYSA-N	448.486	1.488	30	40	IDEB	
C=CCNC(=O)CN(CC(=O)NCC=C)S(=O)(=O)c1ccc(Br)cc1	23054994	LKLHESZBMZTTQX-UHFFFAOYSA-N	430.324	1.044	30	40	IDEB	
COc1ccc(S(=O)(=O)N(CCC#N)CCN2CCOCC2)cc1Br	25746954	NZBUCHGLKNSDQB-UHFFFAOYSA-N	432.340	1.694	30	40	IDEB	
CSc1nc(N2CCN(CCN3CCOCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	95477410	HNFNGDZRVDQHFB-UHFFFAOYSA-N	431.606	1.981	30	40	IDEB	
Cc1nn(C)cc1[C@H]1C[C@@H](C(=O)Nc2sc3c(c2C#N)CCCC3)N(C)S(=O)(=O)N1	57730610	GVCGIOKUUHFYNP-CVEARBPZSA-N	448.574	1.759	30	40	IDEB	
C/C(=N\N=c1[nH]c2nonc2[nH]c1=Nc1ccc(Br)cc1)c1nonc1C	408721805	ZATOOOMSMRMUQM-IFRROFPPSA-N	430.226	1.890	30	40	IDEB	
C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	12738425	LBSCPTSTVGICLX-HZPDHXFCSA-N	426.564	1.087	30	40	IDEB	
C#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@]2(C)NC(=O)NC2=O)c1)c1ccccc1	89917302	XRTVHWJLSZXRAS-UTKZUKDTSA-N	427.482	1.793	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)c1	8790579	UYFWMFUZOVXVQT-OKNPOSPGSA-N	439.420	1.737	30	40	IDEB	biogenic
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccccc2)cc1	9187652	NADUHCVWMAAGLE-FQIOEHTJSA-N	448.483	1.618	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccc3c(c2)OCCO3)CC1	9125310	SOONKNTXFTYBIV-UHFFFAOYSA-N	427.482	1.405	30	40	IDEB	
COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)/C=C/C(=O)O)cc2)c(OC)c1	19645842	JDZGWUGHVVOSRK-SNOGGGIRSA-N	447.469	1.986	30	40	IDEB	
C=CCN1CCN([C@H](c2ccc(OC)cc2OC)c2nnnn2C[C@H]2CCCO2)CC1	20140804	MFXJKIRQUYUNDE-WIYYLYMNSA-N	428.537	1.762	30	40	IDEB	
CCN1/C(=C\C=c2\sc(=C(C#N)C#N)n(CC)c2=O)N(C)c2cc(C(=O)OC)ccc21	13370494	KAGRMXPNCUVTQA-LRPCQRGVSA-N	435.509	1.512	30	40	IDEB	
O=C(O)COc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1	8694786	FQGNBMMZVHUUEW-HYARGMPZSA-N	441.492	1.608	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304407	NECIIQLUPSEUSX-KMAXZNGKSA-N	428.488	1.170	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@H](N3C(=O)c4ccccc4C3=O)[C@@H]3CO[C@@H]2O3)cc1	101625162	HNBAANRXJPVKLZ-DYJZFDBMSA-N	441.465	1.439	30	40	IDEB	
COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1	102612504	ROVCUUZNRNULHO-NNWMPZTLSA-N	430.482	1.240	30	40	IDEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9579828	OGBSYQNTYGXYJC-LALNKXPRSA-N	429.907	1.872	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccnc1	13691914	IWOJIGDBKDINDS-IBGZPJMESA-N	425.489	1.722	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(C(=O)c3cncc(Br)c3)CC2)CC1	1888850340	RGQXEDRIWAUIMY-UHFFFAOYSA-N	435.366	1.716	30	40	IDEB	
CCNC(=O)C[C@@H]1S/C(=N\c2ccc(C(=O)OCC)cc2)N(CC(=O)OCC)C1=O	13880228	IHJVXYSZHSGBIK-FOVZNYCQSA-N	435.502	1.884	30	40	IDEB	
Cn1c2c(c(=O)n(C)c1=O)[C@@H](c1cc([N+](=O)[O-])ccc1O)C1=C(N2)c2ccccc2C1=O	19799794	SGIXTNMPGRWRRX-HNNXBMFYSA-N	432.392	1.863	30	40	IDEB	
Cc1nc2ncnn2c(C)c1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	12932715	WJZCBDVXKAHVBH-UHFFFAOYSA-N	427.490	1.393	30	40	IDEB	
CCN(CC)CCOc1ccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	31937789	VIFOVFXRJCHOJA-HMAPJEAMSA-N	427.509	1.137	30	40	IDEB	
O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccccc1)O[C@@]2(O)c1ccccc1C3(O)O	3627346	QYXKKWIIRIZBET-AHWVRZQESA-N	441.439	1.775	30	40	IDEB	
CN(CCC#N)C(=O)CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	9476669	OBJKSYSLNLZSKG-CQSZACIVSA-N	426.926	1.229	30	40	IDEB	
O=C(O)COc1cccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1	8694785	MBXVEAIHRCOCGN-HYARGMPZSA-N	441.492	1.608	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](C)NC(=O)c1ccccc1F	12851163	SRKPCJNOJNGGRE-HNNXBMFYSA-N	446.552	1.960	30	40	IDEB	
CCOC(=O)C1=C(COC(=O)C2CCN(/C=C/C(=O)C(F)(F)F)CC2)NC(=O)NC1	18274518	YZRKNXKWMRBVDR-VMPITWQZSA-N	433.383	1.017	30	40	IDEB	
S=C(NC[C@H]1CCCO1)N/N=C/c1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1	20932852	YJKRMIVPFOFVHS-SXEKWZFSSA-N	448.618	1.641	30	40	IDEB	
C#CCNC(=O)COC(=O)c1cccc(S(=O)(=O)N(CC=C)c2ccccc2OC)c1	32745122	AFAQLKLNPATYAT-UHFFFAOYSA-N	442.493	1.983	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1	58481347	FVGHDCPRUCJXMA-UHFFFAOYSA-N	438.509	1.718	30	40	IDEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23	253388168	PCBBMDQLBUYDDZ-CFFVWEFFSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
COc1cccc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1OCC(=O)N1CCOCC1	409404092	KDYQFAHFBUTFIG-HZVDNRATSA-N	439.468	1.074	30	40	IDEB	
CCOC(=O)c1cc(C#N)c(S[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)nc1C	14245764	ACFIWOXAHXJNDZ-UKRRQHHQSA-N	439.559	1.955	30	40	IDEB	
O=C1NC(=O)/C(=N\c2cccc3c(O)nnc(O)c23)[C@H](c2nc3ccccc3s2)C1=O	17189274	WIDJFCRTFAJYBM-UEMQISARSA-N	433.405	1.733	30	40	IDEB	
COc1ccc(S(=O)(=O)/N=C2/NC3=NC(=O)C[C@@H](c4ccc(Cl)cc4)N3N2)cc1	18210456	CMRGKYASWFPKOB-HNNXBMFYSA-N	433.877	1.831	30	40	IDEB	
CCOC(=O)C1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCOC)CC1	4812499	MLCAOWJQCMNEJV-MRXNPFEDSA-N	425.489	1.779	30	40	IDEB	
NC(N)=NS(=O)(=O)c1ccc(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc23)cc1	6445351	GTYBLSKWYGTUSB-UHFFFAOYSA-N	431.390	1.757	30	40	IDEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N(CCC#N)c1ccccc1	10454629	PDPWVVUOXYAMPQ-AWEZNQCLSA-N	431.470	1.835	30	40	IDEB	
CCOc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)cc1	13149413	KKHIBYJRFPWCEZ-MBDQKHHZSA-N	444.509	1.630	30	40	IDEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)NCC23CC4CC(CC(C4)C2)C3)c1	16044409	OYOVUCZYKKPYRX-UHFFFAOYSA-N	445.541	1.712	30	40	IDEB	
C=C1C(=O)[C@]23[C@@H]4C[C@@H]5C(C)(C)CC[C@@H](OC(C)=O)[C@@]5(C(=O)O4)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O	100359509	OGLDKIWOXTYWHC-OLBURQNFSA-N	446.496	1.724	30	40	IDEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)s1	102926367	GJXKWWHMIWMHCJ-HVESIFNPSA-N	428.514	1.909	30	40	IDEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)c1O	9403445	BKDCRASJCPCZHI-WYMPLXKRSA-N	448.483	1.951	30	40	IDEB	
CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc3c(c2)CCN3C)CC1	22734307	YKCAHSKUVITNGC-HSZRJFAPSA-N	446.555	1.594	30	40	IDEB	
COc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1F	102736734	UGBONJWOVWSRGF-YDJIHCHBSA-N	441.459	1.983	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	9123797	VYZNWSCIJXVDMZ-FXDIGPMBSA-N	426.516	1.547	30	40	IDEB	
CCOc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC	33396310	YHHMJPMMXHSBTK-JCMHNJIXSA-N	443.508	1.398	30	40	IDEB	
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	585293028	CBDZVIAHFIVIBQ-CQSZACIVSA-N	427.534	1.977	30	40	IDEB	
C=C[C@@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	31170307	AVJUQDMJJVFSTK-HVMXIAQPSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
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)COP(=O)(O)O	245204915	JDOZJEUDSLGTLU-UHGZNKHPSA-N	440.429	1.675	30	40	IDEB	in-vitro
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)/N=C(\O)Nc1nc(Cl)cc(OC)n1	4015288	QVSBTMBFSDEXRU-UHFFFAOYSA-N	445.797	1.548	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	9237014	OJIJMSMYZDCBJK-WANPKNOUSA-N	442.515	1.560	30	40	IDEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCC(N)=O)cc2)o1	8558506	HRYQGABPWUSYFE-IBGZPJMESA-N	427.457	1.592	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3CCN(c4ccccc4)CC3)cc2C1=O	9094678	WRRWBHBZWPOMRF-UHFFFAOYSA-N	433.464	1.974	30	40	IDEB	
CC1(C)Cc2c(C#N)c(SCC(=O)N3CCOCC3)nc(N3CCNCC3)c2CO1	9546977	FNBSJSLTHNWCJI-UHFFFAOYSA-N	431.562	1.165	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1	12797876	CZEJEYWDUNXVGZ-GOSISDBHSA-N	425.466	1.173	30	40	IDEB	
CCOC(=O)N1CCc2c(sc(NC(=O)[C@@H]3CCCN(S(C)(=O)=O)C3)c2C#N)C1	13790367	HIAZJOMEWPNGSS-GFCCVEGCSA-N	440.547	1.744	30	40	IDEB	
C#CCOC(=O)Cn1cc(I)c(=O)c(I)c1	58818556	FGXHTGDULVHHGZ-UHFFFAOYSA-N	442.978	1.234	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C(=O)NC1=S	408902052	DYYQYZDOOQWYOH-YRNVUSSQSA-N	439.287	1.814	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cc(OC)c(OC)c(OC)c1	8661011	GFQFHTCZVZWJPY-OAHLLOKOSA-N	429.429	1.650	30	40	IDEB	
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)c1	12866811	GWYWQCUPTPSDBY-UHFFFAOYSA-N	427.482	1.866	30	40	IDEB	
CCOC(=O)c1[nH]c(C)c(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1C	12993923	CZMMRPBQUPHLPJ-UHFFFAOYSA-N	444.513	1.827	30	40	IDEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OCC(N)=O)cc2)o1	18037224	HRYQGABPWUSYFE-LJQANCHMSA-N	427.457	1.592	30	40	IDEB	
COc1ccc(CN2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCOCC4)c(C#N)c32)cc1	25247836	GBFNMYNYULVKSU-UHFFFAOYSA-N	445.483	1.600	30	40	IDEB	
C=C(C)COc1ccc2c(C)c(CCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(=O)oc2c1	8879687	BKTNYFSJVQWPRE-ZWKOTPCHSA-N	435.498	1.263	30	40	IDEB	biogenic
C#CCn1/c(=N/C(=O)c2cccc(S(C)(=O)=O)c2)sc2cc(S(C)(=O)=O)ccc21	101041926	KFSQPQFNVFCKOZ-VXPUYCOJSA-N	448.547	1.884	30	40	IDEB	
Cc1nc2ncnn2c(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c1C	1889122769	JDCMRMUBHLZOFS-UHFFFAOYSA-N	425.581	1.756	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230831	ZVJNDYNNGZZHDZ-ZJTKBAOVSA-N	435.524	1.698	30	40	IDEB	
Cc1c(NC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)nnn1Cc1ccncc1	1141388569	IARJHUWWZYKAHW-ZDUSSCGKSA-N	439.501	1.486	30	40	IDEB	
CC(=O)Nc1nc(NC(C)=O)nc(N/C(O)=N/S(=O)(=O)c2ccccc2Cl)n1	26952167	MZPGJLZRVHYSSW-UHFFFAOYSA-N	427.830	1.157	30	40	IDEB	
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O	72399497	SOBQOJZFQOOYKN-CJNGLKHVSA-N	427.498	1.674	30	40	IDEB	in-vitro
C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1	100428858	PBAZWJFIGOYYKF-UHFFFAOYSA-N	444.576	1.993	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NCc3cccs3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC(C)(C)C	245230083	LHNASHGAKRZJRY-QTTDFFODSA-N	429.542	1.616	30	40	IDEB	
CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)CNS(=O)(=O)c1ccccc1C#N	3443235	ATZDDQOAPUMUKD-UHFFFAOYSA-N	447.469	1.384	30	40	IDEB	
CC(C)Cn1c(CCC(N)=O)nn(CN2CCN(c3cc(C#N)ccn3)CC2)c1=S	25528914	YHFVCIOROWWEST-UHFFFAOYSA-N	428.566	1.534	30	40	IDEB	
CCOC(=O)CN(CC(=O)OCC)c1sc(C(=O)OC)c(CC(=O)OC)c1C#N	38560035	YVRHWJWYIONDJT-UHFFFAOYSA-N	426.447	1.054	30	40	IDEB	in-vitro
C=CCn1c(SCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	9003907	VJAUETKVAZEWDW-LBPRGKRZSA-N	441.600	1.944	30	40	IDEB	
Cc1nc(N2CCN(C(=O)C(=O)N3CCCCC3)CC2)c(C#N)c2c1COC(C)(C)C2	13655110	YYRHZSABKNKSOT-UHFFFAOYSA-N	425.533	1.774	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3sccc3C(N)=O)cc2C1=O	16984447	ZVBBTSNCYUJKQU-JTQLQIEISA-N	427.438	1.813	30	40	IDEB	
Cc1cc(C)n2nc(C(=O)Nc3ccc(S(=O)(=O)/N=C4/CCCN4C)cc3)nc2n1	40134737	IPAZVOPVCMYZBL-JLPGSUDCSA-N	427.490	1.806	30	40	IDEB	
N=C(N/N=C\c1cc(Br)cc(I)c1O)N[N+](=O)[O-]	408718387	WBBMTCSVYICJBK-BASWHVEKSA-N	427.984	1.399	30	40	IDEB	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	33550670	VERVHWBOUGAPIA-POHAHGRESA-N	442.209	1.956	30	40	IDEB	
CC(C)=NOC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C	5957532	QMWFXUAADKAEDG-NVXWUHKLSA-N	448.520	1.682	30	40	IDEB	
COc1cccc(N2CC(=O)N(NC(=O)CSc3nc(C)cc(C)c3C#N)CC2=O)c1	642519	VBGWHFCEKYTNGD-UHFFFAOYSA-N	439.497	1.577	30	40	IDEB	
O=C(/N=C1\NCCS1)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	12537916	DMZGAVMGFQOAJR-UHFFFAOYSA-N	432.911	1.868	30	40	IDEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@H]2CC(=O)N(C)C2)C1	19587149	GXPADOKZRIEIKQ-HFZDXXHNSA-N	444.535	1.738	30	40	IDEB	
N#Cc1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1	31773052	CVOJLBVPHIGZCX-MRXNPFEDSA-N	440.524	1.320	30	40	IDEB	
CN1/C(=C\C(=O)Cn2c(Cl)nc3c2c(=O)n(C)c(=O)n3C)C(C)(C)c2ccccc21	32727371	HETDNPDUONIRNC-GDNBJRDFSA-N	427.892	1.968	30	40	IDEB	
Cc1cc(CNC(=O)[C@@H]2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)no1	96113330	NXBKZILDRGOKQX-RTBURBONSA-N	437.500	1.918	30	40	IDEB	biogenic,in-vitro
C=C1C(=O)[C@@]23[C@@H]([C@@H](OC(C)=O)C[C@@H]1[C@H]2O)[C@]1(C=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1C[C@H]3O	4268245	ZJRYOJLHQNZBNA-USZLRFBHSA-N	448.512	1.358	30	40	IDEB	
COc1cc([N+](=O)[O-])cc(/C=N/N(C)C2=NS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c1O	12414071	YLTITADVZXTJAB-CAOOACKPSA-N	435.374	1.632	30	40	IDEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN(C)C)cc1	102738545	QJQRNPDASKSOER-GHNGSUTGSA-N	426.473	1.796	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2nc(CN3C[C@H](C)O[C@@H](C)C3)cs2)cc1	22304701	TWFIPPLYVAXHFP-GJZGRUSLSA-N	448.570	1.916	30	40	IDEB	
O=C(COc1ccc(C=Nn2c(O)nc3ccccc3c2=O)cc1Cl)N1CCOCC1	409341542	DLILTMORACKDBI-UHFFFAOYSA-N	442.859	1.875	30	40	IDEB	
COc1ccc(C(=O)NCC(=O)OCc2nc3ccccc3c(=O)n2CC#N)cc1OC	9544727	LNXHUHOLHABZJE-UHFFFAOYSA-N	436.424	1.410	30	40	IDEB	
C=CCn1c(N/N=C/c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	12531508	CSZVUFVEWRNQLL-UFWORHAWSA-N	449.265	1.532	30	40	IDEB	
N#Cc1c(NC(=O)CCN2CCN([C@@H]3CCS(=O)(=O)C3)CC2)sc2c1CCCC2	22797752	HSJDDTHWFKLHCC-OAHLLOKOSA-N	436.603	1.632	30	40	IDEB	
COc1ccc(/N=C2\S[C@H]3[C@H]([C@@H](O)[C@H](O)C[C@@H]3C(N)=O)N2Cc2cccs2)cc1	8295905	BJTAGWSEULKZPN-WJJALPGSSA-N	433.555	1.957	30	40	IDEB	biogenic,in-vitro
Cn1c(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(C#N)c(=O)n(C)c1=O	22194511	ODWJZYWBAHCOJS-UHFFFAOYSA-N	428.802	1.349	30	40	IDEB	
C=CCN([C@H]1CS(=O)(=O)C[C@H]1NC(=O)OCC)S(=O)(=O)c1ccc(C)c(C)c1	575421546	JWJUTULXWFFMQL-SJORKVTESA-N	430.548	1.392	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1	13691862	WAVCCDNMFHJCMJ-FQEVSTJZSA-N	437.500	1.789	30	40	IDEB	
COC(=O)c1ccccc1NC(=O)C[C@@H]1NC(N/N=C/c2ccccc2Cl)=NC1=O	71283093	IKDKORSJCKLATI-RSFOSLOZSA-N	427.848	1.933	30	40	IDEB	
COCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NCCCOC	97944601	HUZDEPRHCYXSLJ-UHFFFAOYSA-N	432.308	1.833	30	40	IDEB	
COc1cccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1O	9138548	VJRUIGTVMFDAAI-XDHOZWIPSA-N	436.446	1.776	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@@H](C)NC(=O)c1ccccc1F	12851154	SRKPCJNOJNGGRE-OAHLLOKOSA-N	446.552	1.960	30	40	IDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	101310200	LFWNPCGDURULSC-JYVMPSJGSA-N	434.923	1.605	30	40	IDEB	
CCOc1ccc(C(=O)NCC(=O)N(CCC#N)CCN2CCOCC2)cc1OCC	72311448	GIQCFSSBRVSGRZ-UHFFFAOYSA-N	432.521	1.288	30	40	IDEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CCNS(=O)(=O)c1ccc(F)c(Cl)c1	9051727	SIRILUMLMCTCRA-KRWDZBQOSA-N	433.889	1.745	30	40	IDEB	
COc1ccc(-c2csc(C3=C(N)N([C@@H]4CCS(=O)(=O)C4)CC3=O)n2)cc1OC	13655380	HZSZSJUWMOQDOZ-GFCCVEGCSA-N	435.527	1.526	30	40	IDEB	
N=C(N)NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1	8781372	HRCIFLBEARMSRH-CNHKJKLMSA-N	442.251	1.985	30	40	IDEB	
Cc1cccc(OC[C@@H](O)Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	9012117	MSNZSDAFJJKXSV-KZKMUKRCSA-N	448.483	1.618	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1	13691352	IWLLJEOICJKYOJ-FQEVSTJZSA-N	439.516	1.733	30	40	IDEB	
C=CCN1C(=O)/C(=C/NC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)N=C1S	101229035	OVRNIVRDIZVVTQ-KADHNRKRSA-N	444.513	1.267	30	40	IDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@H](C)C(=O)O	409362036	RRORTZSLDZGUHU-SNVBAGLBSA-N	428.357	1.753	30	40	IDEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)c(OC)c2)C1=O	3307549	VBNUXALUIVGHBM-XGCPYXIHSA-N	446.504	1.764	30	40	IDEB	
CCOC(=O)/C(C#N)=N/Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1	2134136	WVYIDARGXWIZKM-LPYMAVHISA-N	434.434	1.149	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])cc1	32865881	CUZWQAYKQWJNOF-UHFFFAOYSA-N	447.469	1.496	30	40	IDEB	
C=CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)[C@H]1CCS(=O)(=O)C1	40158036	DKIISGQDRDCEHI-WBVHZDCISA-N	444.550	1.428	30	40	IDEB	
COCc1nn2c(nnc3c(=O)n([C@@H](CS)C(=O)O)ccc32)c1-c1ccc(F)cc1	40392219	BKNZCMJGGSAQSU-AWEZNQCLSA-N	429.433	1.947	30	40	IDEB	
CCC1(CC)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O	13145745	DHYONMIPHYMYBD-UHFFFAOYSA-N	435.506	1.206	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3cccc4cccnc34)CC2)CC1	1889214029	PIVMBOONAPRGAS-UHFFFAOYSA-N	442.585	1.655	30	40	IDEB	
CC(C)=NOC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C	5957531	QMWFXUAADKAEDG-DOTOQJQBSA-N	448.520	1.682	30	40	IDEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1cnc2c1c(=O)n(C)c(=O)n2C	9730857	FELBPRROECAVFN-LLVKDONJSA-N	426.502	1.835	30	40	IDEB	
COC(=O)[C@H](C)Oc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1OC	409354766	ACHGPSIMIWPWKX-LBPRGKRZSA-N	427.413	1.942	30	40	IDEB	
C=C(C)CNC1=C(C(N)=O)C(=N)[C@@H](C(=O)Nc2sc3c(c2C(=O)OC)CCC3)S1	101946584	PYBLHJVYGYGGOB-AWEZNQCLSA-N	434.543	1.960	30	40	IDEB	
CCOC(=O)COc1c(OC)cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1[N+](=O)[O-]	409409967	YARUPDNMYBBNKX-DSIZOQBWSA-N	443.412	1.686	30	40	IDEB	
FC(F)(F)c1nnc2n1CCN(CC#CCN1CCn3c(nnc3C(F)(F)F)C1)C2	551387094	PMPYCPNHBRHQED-UHFFFAOYSA-N	434.348	1.242	30	40	IDEB	
Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(N4CCN(C)CC4)ncc3Cl)[nH]c(=O)c2c1	3186729	NTUYDJYSTNQGNL-AWEZNQCLSA-N	437.891	1.917	30	40	IDEB	
C/C=C/Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	8934412	MXSCJHPJNRHCDG-ZUNGZNNASA-N	433.266	1.914	30	40	IDEB	
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccc(OC)c(OC)c1	9125044	BCVPLSSLQNPTDX-UHFFFAOYSA-N	447.469	1.869	30	40	IDEB	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2C)c1	40013489	PXLIFZQEPLVQES-UHFFFAOYSA-N	426.542	1.911	30	40	IDEB	
CC[C@@H](O)[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569999073	OBFKEHNWUXWRPI-CDPKYCOXSA-N	446.540	1.688	30	40	IDEB	
C[C@@H](O)[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)O	8790425	VCHRWBRFSAXBJT-JXLQBGCMSA-N	441.392	1.361	30	40	IDEB	biogenic
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309849	OBWCHMGPDSNYOV-XONMUCTOSA-N	443.591	1.797	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc1	8790502	ZXFAGVPNRLZYRK-OKNPOSPGSA-N	439.420	1.737	30	40	IDEB	biogenic
COc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1	102612499	ROVCUUZNRNULHO-DQVIVYRFSA-N	430.482	1.240	30	40	IDEB	
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1	1888873090	JXNYJQUBLUBMFM-UHFFFAOYSA-N	425.982	1.761	30	40	IDEB	
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)nnc2n1	12616486	FCHGHMLOOAZEFE-UHFFFAOYSA-N	442.465	1.894	30	40	IDEB	
Cc1ccc([N+](=O)[O-])c(OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	12727870	NGKYWHAVHCPSTC-UHFFFAOYSA-N	444.469	1.687	30	40	IDEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	13382185	XUOAWTHXVZNDPI-WLXWPGSBSA-N	426.477	1.320	30	40	IDEB	
COC(=O)c1sccc1S(=O)(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	22021350	ZZBJMLDDPXVTSC-UHFFFAOYSA-N	443.528	1.806	30	40	IDEB	
O=C1C=Cc2cc3c(cc2=C1)-c1nc2c4c(c1C(=O)C=3)CC=c1cc3ccccc3c(c1=4)C(=O)C=2	95869672	LDSZDVJEZUQAQM-UHFFFAOYSA-N	449.465	1.855	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	102506187	LXOWYNDEOOISHQ-PGVNHDJNSA-N	447.495	1.792	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	12471974	BPBLWAOACBTLHZ-PCVLGWKGSA-N	427.545	1.831	30	40	IDEB	
CSCC[C@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O	18766928	YNVOWDJRRUPQHE-MRXNPFEDSA-N	429.498	1.900	30	40	IDEB	
O=C(O)c1ccccc1/C=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	9138561	NINFZIGNCFCBIQ-XDHOZWIPSA-N	434.430	1.760	30	40	IDEB	
CCC(=N\NC(=S)NCCN(CC)CC)/C(C)=N\NC(=S)NCCN(CC)CC	104201301	WFKLZFWBSWQBAH-SWRBISBUSA-N	444.719	1.740	30	40	IDEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1)c1ccc2c(c1)OCO2	6143620	WDOBTPXRGGFKIK-HXUWFJFHSA-N	437.452	1.721	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	102737211	FQDJFNPQSFSDEN-NHFXJNLRSA-N	442.491	1.930	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9309753	HTZLAHMRHHGVJO-CMSRKXFBSA-N	432.907	1.815	30	40	IDEB	
N#Cc1c(COC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)cn2ccccc12	36396535	WOCLDHPHPPTHIS-UHFFFAOYSA-N	440.481	1.652	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	102740270	NNVSGDNXJFODKE-NHFXJNLRSA-N	442.491	1.930	30	40	IDEB	
O=C(COc1ccc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)cc1)N1CCOCC1	409014937	QLXQCSKTTFEMKM-ZMOGYAJESA-N	444.467	1.136	30	40	IDEB	
CN1CCc2c(C#N)c(SCC(=O)NCc3ccco3)nc(N3CCOCC3)c2C1	20650268	JRZVRSGEHIVCAH-UHFFFAOYSA-N	427.530	1.779	30	40	IDEB	
CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)N[C@@H]1c1ccc(C)o1	31757938	SUSMSKYSFCYDLK-MRXNPFEDSA-N	427.373	1.401	30	40	IDEB	
N#Cc1c(CCCNC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)n[nH]c1N	8706491	ZVXRQJPXJINYND-UHFFFAOYSA-N	436.925	1.664	30	40	IDEB	
N#CCCNS(=O)(=O)c1cccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)c1	32903914	JNHAJGMLAPQJFI-UHFFFAOYSA-N	442.541	1.641	30	40	IDEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1	10232430	YGXOMNUJTLXKTA-HNNXBMFYSA-N	425.426	1.846	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	105349308	XHYLTWBZFWJZAV-FSOMUVFOSA-N	426.516	1.484	30	40	IDEB	
Nc1ccc(C(=O)NCCCC#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)cc1	1848349780	DNVCGBUSZDRSQK-NRFANRHFSA-N	444.491	1.592	30	40	IDEB	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	3841073	YDNWQGXGMCPCEX-LUAASJNPSA-N	433.574	1.999	30	40	IDEB	biogenic,in-vitro
N#C/C(C(=O)NC[C@H]1CCCO1)=c1/s/c(=C/c2cccs2)c(=O)n1-c1ccccc1	585145786	QTJUBBQJNIXKPS-WFLGVHHZSA-N	437.546	1.759	30	40	IDEB	
Cc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	6669683	MRFOYQNRQZSTIA-KRWDZBQOSA-N	427.549	1.530	30	40	IDEB	
COc1ccc(-c2nc(C#N)c(NCCN3CCOCC3)o2)cc1S(=O)(=O)N(C)C	13720152	BATYNVQWYHNXPC-UHFFFAOYSA-N	435.506	1.216	30	40	IDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1NCCN1CCOCC1	36627730	NDTSFGDWSVPPGQ-UHFFFAOYSA-N	431.518	1.742	30	40	IDEB	
Cn1c(=O)oc2ccc(S(=O)(=O)N3CC[C@@H]4CN(c5ccc(C#N)cn5)C[C@@H]43)cc21	1889252053	ZFVJWNUKUZTZHA-PBHICJAKSA-N	425.470	1.298	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)OCc3nc4cc(C(=O)OC)ccc4c(=O)[nH]3)cc2C1=O	9671311	NGUVNVJFQTYUAR-UHFFFAOYSA-N	447.403	1.849	30	40	IDEB	
CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21	22733960	ALCICIPTSXWXKG-JOCHJYFZSA-N	433.512	1.679	30	40	IDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	9579530	LFWNPCGDURULSC-JMIRDCHTSA-N	434.923	1.605	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)CCNS(=O)(=O)c3ccc(F)c(F)c3)CC2)cc1	13109349	JRTUUAYNFWKVJF-UHFFFAOYSA-N	448.495	1.849	30	40	IDEB	
CS(=O)(=O)c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	16775952	AMJLCCQUQTVOMJ-UHFFFAOYSA-N	433.511	1.108	30	40	IDEB	
COc1ccc(O)c(S(=O)(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c1	95462946	ZKONPTQHRRNLDC-UHFFFAOYSA-N	425.488	1.672	30	40	IDEB	
CC1(C)O[C@H]2O[C@@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](OS(C)(=O)=O)[C@H]2O1	4896266	QHHBIUPRNKWTIR-DSJMHWKBSA-N	431.419	1.363	30	40	IDEB	
C=CCNC(=O)[C@H]1CCCN1C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2C)CC1	32809566	ZYTYCHAWGFFFCK-LJQANCHMSA-N	433.574	1.997	30	40	IDEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	101317016	GFKZVNAYPQHTOJ-SDCCCIRJSA-N	440.543	1.514	30	40	IDEB	
Cc1ccccc1[C@H]1C(=O)NCCN1CC#CCN1CCNC(=O)[C@H]1c1ccccc1C	630030805	BIJXJICHLZMSGI-PSWAGMNNSA-N	430.552	1.953	30	40	IDEB	
Cc1cc(/C=N/N2CCOCC2)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1	9465102	QVFUOIJIVAEDGN-CJLVFECKSA-N	432.546	1.781	30	40	IDEB	
C[C@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12908614	NAKUINSREKGRNP-CYBMUJFWSA-N	447.542	1.052	30	40	IDEB	
CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1	90743859	HBAAJBQVJIKPNR-UHFFFAOYSA-N	428.510	1.709	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NC1CCCC1	100430808	BPBLWAOACBTLHZ-ALYPFFRLSA-N	427.545	1.831	30	40	IDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O	409405407	GYKMPTVROJUJCR-UKXMPADASA-N	429.385	1.596	30	40	IDEB	
O=C1C(=O)N(Cc2ccccc2)[C@@]23C1=C(c1ccccc1)O[C@@]2(O)c1ccccc1C3(O)O	3627348	QYXKKWIIRIZBET-RSXGOPAZSA-N	441.439	1.775	30	40	IDEB	
COc1cccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)c1	13690026	FRTVZRSLRFKEEC-HXUWFJFHSA-N	440.500	1.946	30	40	IDEB	
N#Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1	31773065	BRJBZXSWVVNUQE-KRWDZBQOSA-N	440.524	1.320	30	40	IDEB	
COCCCn1c(=C(C#N)C#N)s/c(=C\c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1=O	34854230	YDWVTGYSWVVXNR-UNOMPAQXSA-N	439.497	1.481	30	40	IDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C1=O	100005677	PZMLNCQDHHDMLD-XMHGGMMESA-N	448.442	1.100	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316441	LXMDAINMXWRSPQ-CGRFMXQNSA-N	440.499	1.267	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccc([N+](=O)[O-])c1)n2CCOc1ccccc1	9380092	UNESIJGMCZQKQN-LPYMAVHISA-N	449.427	1.857	30	40	IDEB	
N#Cc1c(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)n[nH]c1N	9641977	JVRJUYMOSQKREP-UHFFFAOYSA-N	436.925	1.664	30	40	IDEB	
CC(=O)O[C@@H]1[C@@H](O)C2=C(C(=O)[C@H](OC(C)=O)[C@@]3(C[C@@H]3C)C2=O)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12	68601872	FYXQEJOBAKCJST-IKWYWTGGSA-N	446.496	1.711	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1[C@@H]1C[C@@H]2CC[C@@H]1C2	101309847	OBWCHMGPDSNYOV-LEZSKTQWSA-N	443.591	1.797	30	40	IDEB	
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3nc12	2208359	LTIOHRUQBDEUBU-UHFFFAOYSA-N	438.447	1.977	30	40	IDEB	
COc1ccc(OCCC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)cc1	12926637	KPNNYWFWBYGXSF-UHFFFAOYSA-N	429.498	1.869	30	40	IDEB	
Cc1noc(C)c1S(=O)(=O)N1CCCN([C@H](C)C(=O)Nc2cccc(C#N)c2)CC1	13008535	YGKIASSFVCAYSX-OAHLLOKOSA-N	431.518	1.887	30	40	IDEB	
Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1/C=N/CCN1CCN(C(=O)C2CC2)CC1	20623044	CUPXIUOKCSYTRD-HYARGMPZSA-N	426.477	1.355	30	40	IDEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)c1=O	23149676	OQEZTTCOVNTNQO-UHFFFAOYSA-N	440.415	1.631	30	40	IDEB	
COc1ccc(S(=O)(=O)N=C2NCN(CCc3ccc(OC)c(OC)c3)CN2)cc1	40387146	CLJNDMFAQHKUKP-UHFFFAOYSA-N	434.518	1.410	30	40	IDEB	
C[C@@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C#N)cc1	8707653	YHRCJMMRQRNQPF-CQSZACIVSA-N	440.481	1.947	30	40	IDEB	
Cc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccccc2)cc1	9187651	NADUHCVWMAAGLE-KZKMUKRCSA-N	448.483	1.618	30	40	IDEB	
N=c1nn[nH]n1/N=C/c1c(Br)cc(Br)c(O)c1Br	408735964	YVOWQCXHGUTBGV-XNJYKOPJSA-N	440.881	1.961	30	40	IDEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	9580060	QLSVAKOZFOTQMK-DCMULQSBSA-N	436.296	1.913	30	40	IDEB	
COCCN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)SC1=S	409126491	BIYAFVDXMFBRLS-UVTDQMKNSA-N	429.545	1.802	30	40	IDEB	
CC(C)=NOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)OC(C)(C)C	5957529	QMWFXUAADKAEDG-RDJZCZTQSA-N	448.520	1.682	30	40	IDEB	
CCCCn1c(N)c(N(CC)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(=O)[nH]c1=O	24746245	MFAPZDYFYPSDKC-UHFFFAOYSA-N	428.493	1.081	30	40	IDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1	90610535	WJYVAAVQWJYKSI-HNNXBMFYSA-N	425.872	1.990	30	40	IDEB	
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N/N=C/c1ccc2c(c1)OCCO2	13074656	YPNKIGCQOGVTDX-DEDYPNTBSA-N	448.457	1.833	30	40	IDEB	
C=CCN1CCN([C@@H](c2cc(OC)ccc2OC)c2nnnn2C[C@@H]2CCCO2)CC1	19551217	NLWGZBMHPQBXQU-RXVVDRJESA-N	428.537	1.762	30	40	IDEB	
N#C[C@H]1[C@@H](O)[C@H]2C[C@@H]1[C@@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	33919096	SJMRAOXYVHFHHK-LKDLZLBISA-N	428.798	1.917	30	40	IDEB	
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)COP(=O)(O)O	256299763	JDOZJEUDSLGTLU-LHXCVJCSSA-N	440.429	1.675	30	40	IDEB	in-vitro
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2ccc(Cl)cc2c1=O	3370126	AJHIEABYGKHROC-UHFFFAOYSA-N	447.904	1.191	30	40	IDEB	
C#CCNC(=O)CC[C@H]1CNC(=O)[C@@H]2[C@@H](CCN2Cc2ccc(C(F)(F)F)cc2)N1C	22923445	XSWAIOAWCGLRKR-NSHGMRRFSA-N	436.478	1.608	30	40	IDEB	biogenic,in-vitro
N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)Nc3nncs3)CC2)cc1	48303400	KSZPXABYXPFDBS-UHFFFAOYSA-N	448.530	1.221	30	40	IDEB	
CC(=O)Nc1ccc([C@H](O)/C(=N\NC(=N)N)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1	5398788	XFCJYQDSCMANJX-HAWKZNDISA-N	438.404	1.123	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)c(OC)c(OC)c1	17243139	GFQFHTCZVZWJPY-HNNXBMFYSA-N	429.429	1.650	30	40	IDEB	
C[C@]12C(=O)N(/N=C/C(=O)NCc3ccncc3)CC(=O)N1CCc1c2[nH]c2ccccc12	12296707	CAOSELMMJNMNKZ-LBWPQLDNSA-N	430.468	1.307	30	40	IDEB	biogenic
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)c1=O	29750575	LCGABUOTHGWXPL-UHFFFAOYSA-N	436.468	1.573	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCN(C)CC2)nnc1[C@H](C)NC(=O)c1ccccc1	19991382	ADFJZZSGTPVARV-INIZCTEOSA-N	428.562	1.821	30	40	IDEB	
CCOC(=O)C(C[C@@H](c1ccc2c(c1)OCO2)[C@@H](C(=O)OCC)[N+](=O)[O-])C(=O)OCC	4984004	RGYGXQLROZFRIG-GUYCJALGSA-N	439.417	1.840	30	40	IDEB	
COc1ccc(CN2/C(=N/c3ccccc3)S[C@H]3[C@@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)cc1	8295899	SBOHTMZECCKYNI-KMDCMAGVSA-N	427.526	1.896	30	40	IDEB	biogenic,in-vitro
CC(C)[C@@H](NC(=O)[C@@H]1CCOC1)c1nnc2n1CCN(C(=O)C#Cc1ccccc1)CC2	12024068	QOWPSCAWTDOXOM-DENIHFKCSA-N	435.528	1.564	30	40	IDEB	
CCOc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9291866	RTKAOJZNTVZDBD-VVWDJWGFSA-N	426.516	1.942	30	40	IDEB	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc2c(c1)OCO2	6143621	WDOBTPXRGGFKIK-FQEVSTJZSA-N	437.452	1.721	30	40	IDEB	
C=CCN1CCC[C@]2(CC1)CN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccccc1O2	72394477	XXWWUYDBCFAGTK-DEOSSOPVSA-N	438.528	1.746	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)O)C(=O)NC1=S	408902326	NAJKFSIWAQYZNZ-YRNVUSSQSA-N	425.260	1.725	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9293783	GKSYOPDGVJHWHC-UOXMJMQQSA-N	428.488	1.170	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@@H]1C[C@H]2CC[C@H]1C2	245229128	OBWCHMGPDSNYOV-GYGSAQLCSA-N	443.591	1.797	30	40	IDEB	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1	14246008	ORESTOFNSZMUQT-UHFFFAOYSA-N	442.541	1.441	30	40	IDEB	
S=C(NC[C@@H]1CCCO1)N/N=C/c1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1	20932832	YJKRMIVPFOFVHS-YELFOATRSA-N	448.618	1.641	30	40	IDEB	
CC[C@@H](O)[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569999072	OBFKEHNWUXWRPI-BJXLQLKUSA-N	446.540	1.688	30	40	IDEB	
C/C(Cl)=C\Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	17250582	KRVZVPVSLLQPFI-NMLBHNJLSA-N	431.840	1.931	30	40	IDEB	
N/C(=N/OCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)c1ccccc1	21191769	QPIWVPJLAJFNMI-UHFFFAOYSA-N	436.921	1.510	30	40	IDEB	
O=[N+]([O-])c1ccc(N2CCOCC2)c(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1	409002701	WHQGBZIUKLZHMO-WSDLNYQXSA-N	431.428	1.643	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	585294249	TYLSLMFHFLOSDB-AWEZNQCLSA-N	440.533	1.260	30	40	IDEB	
Cc1nc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	585294250	TYLSLMFHFLOSDB-CQSZACIVSA-N	440.533	1.260	30	40	IDEB	
CCCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	9508164	OGRZULQOODSDJO-UHFFFAOYSA-N	433.468	1.861	30	40	IDEB	
C[C@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCC3)CC1	20647317	NKNILSVECYOEOI-INIZCTEOSA-N	433.512	1.255	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	102521423	UOCKYIFAPLBHLV-PGVNHDJNSA-N	447.495	1.792	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CCC(=O)Nc3ccccc3[N+](=O)[O-])CC2)cc1	25177897	IWMHGRFYGCUOMP-UHFFFAOYSA-N	443.485	1.802	30	40	IDEB	
Cc1cc(C)c(CNC(=O)C2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c(=O)[nH]1	16513336	GBEBENJVSOIQEB-UHFFFAOYSA-N	428.514	1.581	30	40	IDEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326799	DVSIJWWIHFHGFG-SBUREZEXSA-N	425.533	1.269	30	40	IDEB	
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)NC3CC3)n(-c3ccccc3)c2=O)cc1	9540225	NSSFWEXRRQNSFL-JAGIGGSZSA-N	445.500	1.467	30	40	IDEB	
CCS(=O)(=O)N1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	19520343	YIQHKMRBCPBWRY-UHFFFAOYSA-N	449.536	1.775	30	40	IDEB	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(C(=O)O)c(O)c2)C1=O	100006083	BDXBCSOHLCGHQG-XSFVSMFZSA-N	428.386	1.257	30	40	IDEB	
COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)N(C(N)=S)N=C1c1ccc([N+](=O)[O-])cc1	100538346	YILDYNVPHPZFQI-HMMYKYKNSA-N	443.401	1.770	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	33939864	ZVJNDYNNGZZHDZ-GBHCNSOCSA-N	435.524	1.698	30	40	IDEB	
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311644	UEKNSWRPECIZKE-DRYFDLRVSA-N	437.312	1.836	30	40	IDEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@H]1CCS(=O)(=O)C1	518339031	YCMBIPGBQFXYFQ-SFHVURJKSA-N	440.587	1.597	30	40	IDEB	
COC1=C/C(=C\c2c(N)n3c(nc2=O)sc2cc(S(C)(=O)=O)ccc23)C=CC1=O	33362382	SOUCSLKSXWEJMT-YFHOEESVSA-N	429.479	1.948	30	40	IDEB	
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CCNC(=O)C4)cs3)n2)C1	585293962	FEIHSHYZOAINDD-AWEZNQCLSA-N	425.518	1.557	30	40	IDEB	
C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	3446615	LGUUACWQKXINRO-LLVKDONJSA-N	427.573	1.602	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	9045384	FUOMPEZBEMAZBI-YHCMSDNUSA-N	432.907	1.038	30	40	IDEB	
N#Cc1ccc(OCC(=O)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)cc1	14244317	RRBCQHDJXFIBHL-UHFFFAOYSA-N	442.497	1.462	30	40	IDEB	
Cc1cccn2c(=O)c(/C=N/Nc3ncnc(N)c3[N+](=O)[O-])c(NCc3ccco3)nc12	25583513	VZPFNJIIDZJUPH-PGGKNCGUSA-N	435.404	1.934	30	40	IDEB	
C[C@H]1O[C@H]2OC(=O)[C@]3(C)C[C@@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@H]23	35457830	PCBBMDQLBUYDDZ-BBPZENOOSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
CNC(=O)c1cccc(NC(=O)C[C@@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1	71286065	SRSWMGIQITXEDV-IMQYADFFSA-N	426.864	1.506	30	40	IDEB	
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1I	408589198	DGSIOJNFAGRKQH-YRNVUSSQSA-N	426.166	1.281	30	40	IDEB	
C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12	539970630	GQZGBPVDHCEMFY-WMLDXEAASA-N	426.498	1.426	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)NCc2ccc(OCc3ccccc3)c(OC)c2)c1=O	24965622	DYUUDNQKMSLDLL-UHFFFAOYSA-N	448.479	1.806	30	40	IDEB	
CNC(=O)[C@@H]1CCCN(c2cc(N3CCC[C@@H](C(=O)NC)C3)c([N+](=O)[O-])cc2C#N)C1	559616097	JHDMDEVVVRXULA-HUUCEWRRSA-N	428.493	1.391	30	40	IDEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N\Nc2ncc(F)c(N3CCOCC3)n2)CC1	32109585	WURYQMAGYSUGNE-QRVIBDJDSA-N	444.471	1.558	30	40	IDEB	
C[C@@H]1C[S@](=O)CCN1CC(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	72308397	MRKAXVMQNMEEAS-JMGYQRAPSA-N	440.591	1.329	30	40	IDEB	
CCCCCCCO[C@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1NC(C)=O	97997871	RBCLSYRDYAVQGI-ZPAWYTMASA-N	445.509	1.630	30	40	IDEB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/N1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	13570787	UEBMAMPXZMVGPU-GEVRCRHISA-N	442.888	1.695	30	40	IDEB	
C=CCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21	101157983	VRQPNIHARUCDHE-UHFFFAOYSA-N	429.436	1.973	30	40	IDEB	
C=CCNC(=O)C1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	9631338	OKHOHCBTKXOAQJ-UHFFFAOYSA-N	438.506	1.134	30	40	IDEB	
O=C1CCCN1CCCn1c(SC/C(O)=N/c2ncn[nH]2)nc2ccccc2c1=O	33175335	HGYJIPZSDRIJSB-UHFFFAOYSA-N	427.490	1.907	30	40	IDEB	
C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCCOC	33649856	NRGXOFGVNNBUHV-LNWFBJFBSA-N	449.479	1.353	30	40	IDEB	
COc1ccccc1CNC(=O)C[C@H](CN1CCN(c2ncccc2C#N)CC1)C(=O)O	71281780	VSEOONOIVNETLT-LJQANCHMSA-N	437.500	1.491	30	40	IDEB	
CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccc(F)cc3)CC2)C(=O)C1	100428905	DGOQRJYUSSZYQD-UHFFFAOYSA-N	430.524	1.814	30	40	IDEB	
COc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)ccc1OCC(=O)N1CCOCC1	409403035	GUUOZUJELIKTKH-SNHGZMDHSA-N	439.468	1.074	30	40	IDEB	
C=CCn1c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)nc2sc(CC)cc2c1=O	8686682	LGUUACWQKXINRO-NSHDSACASA-N	427.573	1.602	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304397	NECIIQLUPSEUSX-LDCPQAAESA-N	428.488	1.170	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H](N3C(=O)c4ccccc4C3=O)[C@@H]3CO[C@@H]2O3)cc1	101625170	HNBAANRXJPVKLZ-UWRCNWFQSA-N	441.465	1.439	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1[C@H]1C[C@H]2CC[C@H]1C2	245229129	OBWCHMGPDSNYOV-RKYQNKJESA-N	443.591	1.797	30	40	IDEB	
CN1C(=O)/C(=N/Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)c2ccccc21	409227426	YJZZQOGZJYTYAU-OVVQPSECSA-N	430.472	1.666	30	40	IDEB	
CCOC(=O)CN1C(=O)[C@@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	989399	FWVFZJKFGAVLMQ-JOCHJYFZSA-N	428.441	1.461	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@]213	8869455	WFPLGBSHGZJROI-JTHBVZDNSA-N	425.412	1.514	30	40	IDEB	
Cn1cc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2SCCC#N)c(=O)n(C)c1=O	65453170	MWTYWHQBYOCRCL-UHFFFAOYSA-N	448.448	1.909	30	40	IDEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2cccc(O)c2O)cc1)N1CCOCC1	3262289	AVWNIRJMFBGHTG-XDHOZWIPSA-N	436.515	1.439	30	40	IDEB	
C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccoc1C	9670399	QEWSSXYLXVYKRM-NSHDSACASA-N	430.490	1.376	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2ccc(OC)c(OC)c2)sc2cc(S(N)(=O)=O)ccc21	100875607	ZXKOOHODFZDEHL-VZCXRCSSSA-N	431.495	1.742	30	40	IDEB	
C#CCn1/c(=N/C(=O)[C@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21	100875763	NTNBNRAYZXHLEK-BSBNDGSWSA-N	429.479	1.251	30	40	IDEB	
O=C1C(=C2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	103047864	QWNLVFJAYZOLCD-ZQIUZPCESA-N	436.807	1.835	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1	14198601	WQFSKWNNNLJNEH-UHFFFAOYSA-N	446.504	1.468	30	40	IDEB	
N=C(N)N/N=C/c1cc(I)cc(I)c1O	59145542	CJFFYQOSVYRZGO-QLKAYGNNSA-N	429.987	1.418	30	40	IDEB	
N#Cc1c(F)cccc1N1CCN(S(=O)(=O)c2ccc3nc(O)nc(O)c3c2)CC1	515082741	UJRYXSKPSGTDJP-UHFFFAOYSA-N	429.433	1.563	30	40	IDEB	
CCOCCCN(CCC#N)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	4383526	XVULUMKVYHUBOB-UHFFFAOYSA-N	429.564	1.802	30	40	IDEB	
O=C(Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc21)N1CCOCC1	409404628	DZGKRVQOICHWFM-WWLNLUSPSA-N	432.480	1.641	30	40	IDEB	
CC(C)CN1C(=O)C(=O)C2=C(c3ccc(F)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213	3624857	ORRADQPUSCQRNF-GMAHTHKFSA-N	425.412	1.369	30	40	IDEB	
C[C@@H](C(=O)Nc1sccc1C(N)=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	12908616	NAKUINSREKGRNP-ZDUSSCGKSA-N	447.542	1.052	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245230684	WQUPTLSJHYAABH-OCWLBIEKSA-N	427.545	1.831	30	40	IDEB	
O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@]3(O)c3ccccc32)c1	20060192	LMSLAIDMZYDXDX-QOJBNDRUSA-N	445.453	1.140	30	40	IDEB	
COCCNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1	20621656	NXQQMWNFHZYGNF-UHFFFAOYSA-N	437.500	1.503	30	40	IDEB	
C[C@@H](O)CNC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCCC3)CC1	20647845	HVERIWQVTUNXGE-OAHLLOKOSA-N	437.500	1.238	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	16740998	YUCXJHJFCARWEZ-YPBRSNMLSA-N	426.472	1.272	30	40	IDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	72343167	QKYFPMDHJRMOQB-FGZHOGPDSA-N	435.505	1.502	30	40	IDEB	
COc1ccc([C@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102744513	BOKBLLOZZOSPID-NHFXJNLRSA-N	440.500	1.789	30	40	IDEB	
CC1(C)Cc2c(sc3nc(-n4ncc(C#N)c4N)nc(-n4ncc(C#N)c4N)c23)CO1	2253519	BUJKXYGLHGFPNI-UHFFFAOYSA-N	432.473	1.822	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)OCC(=O)N[C@@H](C)c1ccc2c(c1)OCCO2	17224502	BADFQZAHDMUVIA-AWEZNQCLSA-N	439.468	1.988	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	102738404	KCROHRQSGOLVGQ-NHFXJNLRSA-N	442.491	1.930	30	40	IDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCCn1ccnc1	12421121	WHAISRQECXDZNC-UHFFFAOYSA-N	442.501	1.933	30	40	IDEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCC(C(N)=O)CC1	12421166	YUSBEDTULRLJST-UHFFFAOYSA-N	429.502	1.699	30	40	IDEB	
CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2csc(S(N)(=O)=O)c2)cc1	18387779	OPLSKCRDZGKKRE-UHFFFAOYSA-N	437.499	1.898	30	40	IDEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48333685	NDYNUQBMHMBAIS-GOEBONIOSA-N	428.432	1.209	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)cc1	12880996	KUCDSPHBCLBMJW-PKXKBNNOSA-N	441.392	1.734	30	40	IDEB	biogenic
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)COP(=O)(O)O	245204916	JDOZJEUDSLGTLU-UZSPEORTSA-N	440.429	1.675	30	40	IDEB	in-vitro
COc1ccc(/C(=N\NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2COC(=O)C2)cc1OC	5701068	BSCJBFQWLWXJBQ-ZIPFOMIPSA-N	449.441	1.858	30	40	IDEB	
C=CCNC(=O)COC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1	9315530	AEPJZBDCLYIMJU-MRXNPFEDSA-N	444.513	1.568	30	40	IDEB	
C=CCN1C(=O)/C(=C\c2cc(Br)c(N3CCOCC3)o2)C(=O)NC1=S	408934822	DEPCWMOGCGBKEF-FLIBITNWSA-N	426.292	1.691	30	40	IDEB	
N#Cc1ncn(CCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(F)cc2)n1	588020277	NIXRUGRXBSGUFS-HXUWFJFHSA-N	445.458	1.928	30	40	IDEB	
CCc1nc(N2CCN(C(=O)CN3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20590712	CGGPTVBGDHAQJN-UHFFFAOYSA-N	427.549	1.348	30	40	IDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@H]([C@@H]1CCOC1)N1CCOCC1	24204519	YEKOSEDEFGEDTK-GPMSIDNRSA-N	425.489	1.559	30	40	IDEB	
COC(=O)C1=Cc2ccccc2[C@@H](C(C(=O)OC)C(=O)OC)[C@](Cl)(C(=O)OC)C1=O	68603942	ZXFVAUYPDCSKDZ-VBKZILBWSA-N	438.816	1.022	30	40	IDEB	biogenic
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(F)c1	101315153	SGPHIPYGTFXGFZ-APPTVTTBSA-N	436.870	1.182	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	101312228	FAROFEPFIBSAFW-QIDLRVTFSA-N	447.332	1.915	30	40	IDEB	
COc1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1S(=O)(=O)N(C)C	13728431	CHAZHUNSFOSQKD-UHFFFAOYSA-N	433.490	1.174	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCCCc2[nH]nc(N)c2C#N)c1	9157107	VKOBXYVNFUBYMD-UHFFFAOYSA-N	445.549	1.077	30	40	IDEB	
Cc1cc(/C=N/NC2=N[C@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1ccc(Cl)cc1	20507304	WMAHGUSRWFZKOM-BRBKAFBWSA-N	427.896	1.849	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245230180	MXEJBYRBGNZQEX-AYNNDYFXSA-N	427.545	1.831	30	40	IDEB	
CCN1CCN(c2c(/C=C3\SC(=S)N(CC)C3=O)c(C)c(C#N)c(=O)n2C)CC1	2249614	SNFIDELOEBEPAF-WJDWOHSUSA-N	431.587	1.928	30	40	IDEB	
C=CCNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)[nH]c(SC)n2)ccc1Cl	9512580	INSRFRJBMFBFFV-UHFFFAOYSA-N	429.907	1.967	30	40	IDEB	
Cn1c(=O)n(C)c2cc(/C=N\N=c3[nH]c4nonc4[nH]c3=Nc3ccc(F)cc3)ccc21	408721562	TVLDQERPDPHDFP-YVNNLAQVSA-N	433.407	1.376	30	40	IDEB	
O=C(NCCCNCCCNC(=O)/C(=N/O)c1ccccc1)/C(=N/O)c1ccccc1	4664840	KHQOKRKRRYMRMU-VCNVVWDHSA-N	425.489	1.346	30	40	IDEB	
C=CCOC(=O)c1c(C)n(S(=O)(=O)N(C)C)c2ccc(NS(=O)(=O)N(C)C)cc12	8753880	NUEBRNGNEZCDAO-UHFFFAOYSA-N	444.535	1.165	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COC(C)C)c1ccccc1	585158431	HBIRXVAPDNRIFT-YQCVNYCESA-N	428.493	1.056	30	40	IDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(Br)cn3)CC2)CC1	1889128735	WRNJTTQRQSKPGW-UHFFFAOYSA-N	436.354	1.392	30	40	IDEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Cl	8683114	VHELMRXIIDQHKG-UDWIEESQSA-N	448.871	1.552	30	40	IDEB	
C/C(Cl)=C\Cn1c(N/N=C2/C(=O)Nc3ccc(Cl)cc32)nc2c1c(=O)[nH]c(=O)n2C	38167618	XYYKFAKCJFMULM-VMPITWQZSA-N	448.270	1.988	30	40	IDEB	
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccc4c(c3)OCO4)CN2)cc1OC	40387029	LFGCMAJZXYANMT-UHFFFAOYSA-N	434.474	1.087	30	40	IDEB	
CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCN(S(=O)(=O)c3ccc(C#N)cc3)C2)C1	96225928	CCHVDIBHLQTPTM-OAQYLSRUSA-N	439.497	1.521	30	40	IDEB	
N#C[C@H](C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc(O)c2ccccc2n1	9086803	CNKXAOOHBJXPLD-QGZVFWFLSA-N	438.465	1.846	30	40	IDEB	
COc1cc(OC)cc(C(=O)NCC(=O)OCC(=O)N(CCC#N)c2ccccc2)c1	9561991	GRKCWVIGRLCHSO-UHFFFAOYSA-N	425.441	1.924	30	40	IDEB	
COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(OC)c1OC	10452561	JJKFFGWKERMJSF-UHFFFAOYSA-N	445.497	1.731	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	18087064	ACJVMERVPWWROC-XWRZUHOMSA-N	440.543	1.480	30	40	IDEB	
N#Cc1c(CCCNC(=O)Cn2c(=O)cnc3ccccc32)nn(-c2ccc(F)cc2)c1N	25162496	HKBOPNZYUQDPGY-UHFFFAOYSA-N	445.458	1.924	30	40	IDEB	
COc1ccc(C2=C3C(=O)C(=O)N(CC(C)C)[C@]34C(O)(O)c3ccccc3[C@@]4(O)O2)cc1	3624868	JSJOIGIVOQSWBO-LADGPHEKSA-N	437.448	1.239	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	32634891	IPWLPJMYFQDYCL-YMYNOVCJSA-N	425.532	1.813	30	40	IDEB	
NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1[C@@H]1CS(=O)(=O)C[C@@H]1O	13690308	UNLKRMXGPYZUGA-OCCSQVGLSA-N	425.919	1.133	30	40	IDEB	
COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1OC	17144431	HYHZGDXGNGITDD-INIZCTEOSA-N	427.457	1.674	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)NC[C@@]3(N4CCOCC4)CCSC3)CC2)cc1	71846594	KVTJEVBUXBQDRZ-QFIPXVFZSA-N	429.590	1.593	30	40	IDEB	
CNC(=O)[C@H]1CCCN(c2cc(N3CCC[C@H](C(=O)NC)C3)c([N+](=O)[O-])cc2C#N)C1	559616096	JHDMDEVVVRXULA-GJZGRUSLSA-N	428.493	1.391	30	40	IDEB	
CN(C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C)C1(C#N)CCCCC1	8705825	YNACVZQIAXIUQJ-HSZRJFAPSA-N	438.484	1.823	30	40	IDEB	
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	101311642	UEKNSWRPECIZKE-AAGTZJIKSA-N	437.312	1.836	30	40	IDEB	
CCOC(=O)COc1c(OC)cc(C=Nn2c(O)nc3ccccc3c2=O)cc1[N+](=O)[O-]	409359137	WCFSMTYBQQBAMM-UHFFFAOYSA-N	442.384	1.843	30	40	IDEB	
COC(=O)c1cc([P+](C)(N2CCOCC2)N2CCOCC2)c(/N=C/N(C)C)s1	5600846	QBOWWLCHOPCZAS-XMHGGMMESA-N	429.503	1.523	30	40	IDEB	
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)COS(=O)(=O)O	38190801	HOGQKHLSLTVXHT-VWUMJDOOSA-N	440.514	1.385	30	40	IDEB	in-vitro
N#C[C@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(SCC(N)=O)s2)CC1	79015368	WSSHOXMUEGGNFH-CQSZACIVSA-N	448.599	1.617	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)CCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	100937799	ALXRTPJFCGKWDS-NOWOMOETSA-N	432.907	1.815	30	40	IDEB	
CC(C)OC(=O)[C@@]1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21	6190578	AWGRGEXWNNGUTK-MXTNKPTQSA-N	428.876	1.362	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)N4C[C@@H](O)C[C@H]4C(=O)O)ccc3C2=O)cc1	8790504	ZXFAGVPNRLZYRK-QZAZVHDXSA-N	439.420	1.737	30	40	IDEB	biogenic
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)n(C[C@@H]2CCCO2)c1C	9729899	SUPKMPWGLMOHNC-KRWDZBQOSA-N	448.487	1.547	30	40	IDEB	
NC(=O)c1ccccc1OCC#CCNC(=O)C[C@@H]1CSc2nc3c(c(=O)n21)CCC3	90743714	NARKJRNKNUCTJR-CQSZACIVSA-N	438.509	1.066	30	40	IDEB	
N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)c2ccc(C(N)=O)nc2)CC1	95406072	PGWBGCPUTJZEDX-KRWDZBQOSA-N	428.290	1.966	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccn2)c(C)n1	102746453	LVQRDRYTPDRXQI-NHFXJNLRSA-N	437.500	1.632	30	40	IDEB	
CC(C)OC(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@](C#N)(C(N)=O)[C@@H]2C=CC(C(N)=O)=CN12	108520289	CHJWNHFNKBOQQK-NWZZKEMCSA-N	428.876	1.362	30	40	IDEB	
CC(C)Oc1ccccc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	408600696	DYGCCKRAXKOCGR-PXLXIMEGSA-N	427.509	1.778	30	40	IDEB	
COc1ccc(CN2/C(=N/C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	9123798	VYZNWSCIJXVDMZ-PSEQUABUSA-N	426.516	1.547	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C)c1ccc(Cl)cc1	9144915	HJEOVDMLCXSZDO-ZWGXDWAISA-N	448.911	1.699	30	40	IDEB	
C=CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(=O)OC)cc1	9288432	UZXMHGRJFLKSAR-RTXPOLOASA-N	430.453	1.971	30	40	IDEB	
COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN(C)C)cc1	13691853	KVBCPQJSPLXYGJ-GOSISDBHSA-N	426.473	1.953	30	40	IDEB	
Cc1ccc(S(=O)(=O)/N=C(\N)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	44563817	YZKWDTNTLVUMJD-HNNXBMFYSA-N	442.538	1.736	30	40	IDEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2ccccc2N3)CC1	72326801	DVSIJWWIHFHGFG-GAJHUEQPSA-N	425.533	1.269	30	40	IDEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)n1cnc2c1c(=O)n(C)c(=O)n2C	9730856	FELBPRROECAVFN-NSHDSACASA-N	426.502	1.835	30	40	IDEB	
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccn1	13727632	SYKXENKKJSGWHO-LJQANCHMSA-N	425.489	1.722	30	40	IDEB	
CC(/C=C/c1ccccc1)=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C	863220	QLASWBIWAKJUKD-WZBQHSBCSA-N	440.504	1.710	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc3c(c2)OCO3)c(S(=O)(=O)N2CCOCC2)c1	8826686	KETOMZCPURKWAV-YBFXNURJSA-N	434.430	1.790	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1	12564585	JRMDUMGVCKYACZ-VCHYOVAHSA-N	438.418	1.179	30	40	IDEB	
COc1ccccc1[C@@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN1CCOCC1	13722087	ZZTWCAPRRCMARA-HXUWFJFHSA-N	440.500	1.946	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504765	QSNPGYLBCDUNGQ-RSFRFDCHSA-N	439.559	1.808	30	40	IDEB	
CN(C)C(=O)[C@@H]1CN(C(=O)c2cccc(CC#N)c2)CCN1C(=O)c1cccc(CC#N)c1	83843991	FXFNCXYUWFDPGM-QFIPXVFZSA-N	443.507	1.874	30	40	IDEB	
O=S1(=O)CC[C@H](S(=O)(=O)/N=C(\O)c2cccc(I)c2)C1	40150543	WCNFEUCQCWTVIS-JTQLQIEISA-N	429.257	1.113	30	40	IDEB	
O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	13057068	MZIBGBBYJZSHBM-UHFFFAOYSA-N	441.557	1.918	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316247	HTZLAHMRHHGVJO-ZQSILRSRSA-N	432.907	1.815	30	40	IDEB	
O=C(OC/C(O)=N/[C@@H]1CCS(=O)(=O)C1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1	3394552	HNLTVFKMEHRXTO-MRXNPFEDSA-N	442.921	1.879	30	40	IDEB	
C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)c(C)c12	8764511	QWFWKYDIYVBCSZ-JKSUJKDBSA-N	435.498	1.181	30	40	IDEB	biogenic
C=CCNC(=O)c1ccccc1NC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O	23022595	WVXQMRGSSKRPFT-UHFFFAOYSA-N	425.489	1.402	30	40	IDEB	
Cc1c(C2=NS(=O)(=O)N(C)C(C(=O)Nc3sc4c(c3C#N)CCC4)=C2)cnn1C	57742083	UJJUJIGQCHKHFW-UHFFFAOYSA-N	430.515	1.652	30	40	IDEB	
CCCCN1C(=O)C(=O)C2=C(c3ccc(OC)cc3)O[C@]3(O)c4ccccc4C(O)(O)[C@@]213	8869364	ZLCYICIYKCVXCK-ISKFKSNPSA-N	437.448	1.383	30	40	IDEB	
COc1ccc(N2CCN(c3nc(N)c4c(N)nc5c(c4c3C#N)CC(=O)N5C)CC2)cc1	25463466	IXZLQVHHBPCKTP-UHFFFAOYSA-N	444.499	1.520	30	40	IDEB	
C=C(C)CN1CCN(C(=O)Cn2c(=O)nc3n2C(=O)N(c2ccc(Cl)cc2)C3)CC1	61718311	JLYHYMFUEMQLSC-UHFFFAOYSA-N	430.896	1.407	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccs1	102750389	KVPVXWZOOIFLJI-SELCWUDQSA-N	430.530	1.852	30	40	IDEB	
N#C/C(C(=O)N1CCCC1)=c1/s/c(=C\c2ccc(C(=O)O)cc2)c(=O)n1-c1ccccc1	105232565	BXDOVYXZVNAVJB-FYNIDAKTSA-N	445.500	1.723	30	40	IDEB	
CC(C)(C)OC(=O)N[C@H](Cc1cn(C=O)c2ccccc12)C(=O)ON1C(=O)CCC1=O	256004284	UIJBLCAUIANFPJ-OAHLLOKOSA-N	429.429	1.723	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cnn(Cc4ccccc4)c3)CC2)cc1	12852138	SYHJQGWKILKCSD-UHFFFAOYSA-N	435.509	1.950	30	40	IDEB	
CCOCCCNC(=O)C(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	20646563	KMDIOVONBNSJTR-UHFFFAOYSA-N	443.548	1.304	30	40	IDEB	
CCOC(=O)c1c(NC(=O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)sc(CC)c1C	23047473	ZPKKMZBHHNSGIO-UHFFFAOYSA-N	430.486	1.576	30	40	IDEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	36398742	ZIPXKEJNUYANSA-UHFFFAOYSA-N	448.526	1.336	30	40	IDEB	
C[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)N1C(=O)[C@H]2CCCC[C@H]2C1=O	95351754	STKDSWFBBTZVKY-TUKIKUTGSA-N	428.401	1.512	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H](c2ccc(C)o2)N2CCOCC2)c1	25399550	FLAWDZSBWDTPCJ-IBGZPJMESA-N	433.530	1.856	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2cnc3ccc(Cl)cc3c2=O)CC1	25665739	AWQJLNYFKQEFBP-UHFFFAOYSA-N	443.916	1.886	30	40	IDEB	
CC(=O)Nc1ccc(N/N=C2\C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	1953991	DKVAABYUUJNZFZ-JWGURIENSA-N	425.430	1.811	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)c(OC)c1	9489359	VIMQXQNQPKJMSZ-QGZVFWFLSA-N	427.457	1.662	30	40	IDEB	
CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)C#Cc1ccccc1)CC2	12024080	QOWPSCAWTDOXOM-SIKLNZKXSA-N	435.528	1.564	30	40	IDEB	
CN1CCN([C@@H](CNC(=O)C(=O)Nc2ccccc2C#N)c2ccc(N(C)C)cc2)CC1	22809610	SZVKVQPVQCASJD-QFIPXVFZSA-N	434.544	1.668	30	40	IDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@@H](CC(=O)Nc3c(F)cccc3F)N2)cc1OC	71284714	ZXDFXUKBZDBHPL-LOLZCCBGSA-N	431.399	1.789	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	101316270	GKPKEVLGOKFFEA-GXOGYLBKSA-N	448.906	1.051	30	40	IDEB	
NC(=O)c1ccc[n+](C2=C(NS(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	1650369	SJQDUPTVSJZANT-UHFFFAOYSA-O	434.453	1.299	30	40	IDEB	
C=CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)NC1=S	8722747	VGDNNWLSLHIDPC-ATVHPVEESA-N	438.509	1.313	30	40	IDEB	
C=CCO[C@@H](C)C(=O)NC1CCC(NC(=O)C2CCN(C(=O)[C@@H](C)OCC=C)CC2)CC1	72306369	KINVBAFYNBBGIM-GTROLIPKSA-N	449.592	1.951	30	40	IDEB	
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	118915226	JBVVDXJXIDYDMF-BRGUCIAMSA-N	446.540	1.688	30	40	IDEB	world
COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	8995632	PTCKZDIUMDEPJO-LPPOJEDISA-N	426.516	1.484	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	9579518	XKCKSHGHSBFFOD-KCSHYBADSA-N	436.870	1.182	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(-n3nnnc3SC)c2)cc1	58355648	NMQRVTQQNMFSBJ-UHFFFAOYSA-N	428.499	1.548	30	40	IDEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101316592	GBCLKEHZCAELNL-YPWSZFOLSA-N	426.516	1.513	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1	102736821	SCQJULVQQSIOJD-WOOAAIBNSA-N	428.464	1.920	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1	13693467	URERPVISLGNPSB-IBGZPJMESA-N	425.489	1.342	30	40	IDEB	
O=C1c2cccc3c(NC(CO)(CO)CO)ccc(c23)C(=O)N1/N=C/c1ccccc1O	16449498	YRGAVHUHWLVGEC-YSURURNPSA-N	435.436	1.303	30	40	IDEB	
COCCN(C(=O)COc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	12930795	GTDOTQBVJNWAFV-UHFFFAOYSA-N	449.467	1.097	30	40	IDEB	
CCOC(=O)C1=C(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)NC(=O)N[C@H]1c1ccc(C)o1	31757941	SUSMSKYSFCYDLK-INIZCTEOSA-N	427.373	1.401	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@@H]3C)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	100431781	AJBSKPXAYYUJSZ-MOIVHPBTSA-N	429.561	1.933	30	40	IDEB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12	409297314	KFCOYWGSDHHKDH-NLDJYOPPSA-N	430.800	1.477	30	40	IDEB	
CCCC(=O)N1CCCC[C@@H]1C(=O)NCC#CCNC(=O)[C@H]1CCCCN1C(=O)CCC	96011762	PULAIFGTNWVBGF-WOJBJXKFSA-N	446.592	1.585	30	40	IDEB	
Cc1c(C(=O)N2CCOCC2)nnn1-c1cccc2c1CCN(c1ncccc1C#N)C2	69875552	QQPOHGSIXFLRSE-UHFFFAOYSA-N	429.484	1.878	30	40	IDEB	
Cn1c(=O)c2c(ncn2CC(=O)OC/C(O)=N/[C@H]2CCCc3ccccc32)n(C)c1=O	37868041	UFOFQVAKEJSGIT-HNNXBMFYSA-N	425.445	1.011	30	40	IDEB	
O=C(CCCCCNc1ccccc1[N+](=O)[O-])ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	100504629	ULIPNBVRSUWUAZ-ZDUSSCGKSA-N	429.407	1.041	30	40	IDEB	
CCOc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O	6600442	UXPBJZZVPHMYOC-KGENOOAVSA-N	429.481	1.095	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	15609225	XDHLTDKYCZNWQV-UHFFFAOYSA-N	429.498	1.876	30	40	IDEB	
C=CCN1CCC[C@@]2(CC1)CN(C(=O)Cc1c(C)[nH]c(=O)[nH]c1=O)Cc1ccccc1O2	72394478	XXWWUYDBCFAGTK-XMMPIXPASA-N	438.528	1.746	30	40	IDEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3c(C)nn(C)c3C)C(=O)C(=O)N2CCN(C)C)cc1	102741553	KYKLMFORRXQFJA-WOOAAIBNSA-N	440.500	1.807	30	40	IDEB	
COc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	144428150	AYUPPTBECADHBL-CQSZACIVSA-N	444.510	1.046	30	40	IDEB	
CC(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	9580323	AMSOHEQSMXODTP-VVWDJWGFSA-N	426.516	1.513	30	40	IDEB	
C=CCNC(=O)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(CC)CC)c1	9630723	DRQRAYJBSSLXPI-UHFFFAOYSA-N	431.898	1.539	30	40	IDEB	
COc1ccc(/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)N2)cc1OC	71279368	ZZOOVCASEJBPHW-MQEPLNOPSA-N	431.399	1.789	30	40	IDEB	
C[C@@]12C(=O)N(/N=C/C(=O)NCc3ccncc3)CC(=O)N1CCc1c2[nH]c2ccccc12	12296706	CAOSELMMJNMNKZ-NSZYMRRGSA-N	430.468	1.307	30	40	IDEB	biogenic
C=CCN(CC=C)C(=O)CSc1nnc([C@@H](CC)N(C)C)n1CCN1CCOCC1	58157151	IVHQDFYQGNLQPG-GOSISDBHSA-N	436.626	1.916	30	40	IDEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C	9270719	VPYLKSCMBYSIEP-GOSISDBHSA-N	426.473	1.953	30	40	IDEB	
CCOC(=O)C/C(C)=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCc1ccccc1	12531221	LHHCVWBKTADSCH-BUVRLJJBSA-N	440.504	1.808	30	40	IDEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101317015	GFKZVNAYPQHTOJ-KXMXNUBZSA-N	440.543	1.514	30	40	IDEB	
CCc1cccc(CC)c1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101317021	GFKZVNAYPQHTOJ-BFHZPYKDSA-N	440.543	1.514	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OC)c(OC)c3)NC(=O)N2)CC1	67285915	SSAJRLGLCYMLNF-OAQYLSRUSA-N	444.532	1.679	30	40	IDEB	
COc1ccc([C@@H]2/C(=C(\O)c3c(C)n[nH]c3C)C(=O)C(=O)N2CCN2CCOCC2)cc1	102744517	BOKBLLOZZOSPID-YDJIHCHBSA-N	440.500	1.789	30	40	IDEB	
C=CCn1c(SCC(=O)N2CCOCC2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1	72190861	QFIJQGHDPUTEDB-OAHLLOKOSA-N	445.545	1.915	30	40	IDEB	
COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCC2	13134340	FRZLAIJBICOVDP-UHFFFAOYSA-N	435.483	1.560	30	40	IDEB	
COC(=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-]	409409907	XTGLPCSZLWDRKJ-KUDNYVPYSA-N	433.804	1.941	30	40	IDEB	
CC(C)[C@@H](NC(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2)c1ccc2c(c1)OCCCO2	13164135	DNPWCNOTWDIFTO-OAQYLSRUSA-N	438.484	1.503	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1	13720144	LBKISHJUPJCLLG-IBGZPJMESA-N	428.489	1.931	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccc(C)c(C)c1	20888895	QZTZLXWYEOEUTM-PKOBYXMFSA-N	438.546	1.395	30	40	IDEB	
N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)CNC(=O)c1cccc(OC(F)F)c1	12656380	JDZBUIOSTAZAOM-UHFFFAOYSA-N	448.338	1.980	30	40	IDEB	
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)[C@@H]2CC(=O)N(C)C2)C1	19587151	GXPADOKZRIEIKQ-QFQXNSOFSA-N	444.535	1.738	30	40	IDEB	
N#Cc1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1	23702836	KOMGJHYBIKDCEA-UHFFFAOYSA-N	431.518	1.077	30	40	IDEB	
COC(=O)C1=CN2[C@@H](C(C)=O)[C@H](c3ccc(Br)cc3)[C@@](C#N)(C(N)=O)[C@H]2C=C1	8781302	VHFCSBCOOHCAMV-YLAKUSLOSA-N	444.285	1.796	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	11907290	XLYPMEZEIRYZNL-QWESTDSTSA-N	442.515	1.560	30	40	IDEB	
C=CCOC(=O)c1sc(NC(=O)CN2CCN(C(C)=O)CC2)c(C(=O)OCC)c1C	16446547	ODCREVUWKBIDPG-UHFFFAOYSA-N	437.518	1.679	30	40	IDEB	
C=CCn1c(N2CCN(C(=O)NCCCC)CC2)nc2cc3c(cc2c1=O)OCCO3	28556047	BYHYESIBOGBYIU-UHFFFAOYSA-N	427.505	1.985	30	40	IDEB	
CNC(=O)c1cccc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)c1	71286064	SRSWMGIQITXEDV-BRUSPLQXSA-N	426.864	1.506	30	40	IDEB	
C=CCNc1nc(C(=O)OCC(=O)c2ccc(CCNS(C)(=O)=O)s2)cs1	12865863	BFWDBPJTARCENK-UHFFFAOYSA-N	429.545	1.934	30	40	IDEB	
C=C(C)CNC1=C(C(N)=O)C(=N)[C@H](C(=O)Nc2sc3c(c2C(=O)OC)CCC3)S1	13138722	PYBLHJVYGYGGOB-CQSZACIVSA-N	434.543	1.960	30	40	IDEB	
C/C(=N/NC(=N)N)c1ccc(N2CCN(c3ccc(/C(C)=N\NC(=N)N)cc3)CC2)cc1	17424292	TZBREBNDXBOAJL-USYBVIFISA-N	434.552	1.427	30	40	IDEB	
C=CCNC(=O)CN1CCN(C(=O)C2CCN(C(=O)c3ccc(Cl)cc3)CC2)CC1	32464338	MCHVQTRTHGYUKQ-UHFFFAOYSA-N	432.952	1.639	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O	14071201	SXRIXZYRTPFATH-UHFFFAOYSA-N	444.797	1.855	30	40	IDEB	
N/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-]	104297217	OKYDGPDUSKMDPZ-PZBNQXIHSA-N	442.348	1.600	30	40	IDEB	
COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(I)c1OCC#N	3771655	CPGHNFDQBRCVEY-UHFFFAOYSA-N	443.222	1.116	30	40	IDEB	
COC(=O)CN(CC#N)CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1	72308126	TUMLRFKBJNIYBJ-HZPDHXFCSA-N	436.534	1.290	30	40	IDEB	
O=C1CN(C(=O)N[C@@H](Cc2ccccc2)C(=O)ON2C(=O)CCC2=O)c2ccccc2N1	101367039	NNXQLLOMJWSZMJ-INIZCTEOSA-N	436.424	1.373	30	40	IDEB	
Cc1c(C#N)c(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)n(C[C@H]2CCCO2)c1C	9729901	SUPKMPWGLMOHNC-QGZVFWFLSA-N	448.487	1.547	30	40	IDEB	
C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)C(=O)NC2CC2)CC1	32935701	NOGUQKIBIJZNSY-AWEZNQCLSA-N	443.573	1.638	30	40	IDEB	
Cc1nc(N2CCN(CC(=O)NC[C@H]3CCCO3)CC2)c(C#N)c2c1COC(C)(C)C2	6669684	MRFOYQNRQZSTIA-QGZVFWFLSA-N	427.549	1.530	30	40	IDEB	
CC(=O)O[C@@H]1[C@@]2(O)C3=C(C(=O)[C@@]14C[C@@H]4C)[C@H](O)[C@H](OC(C)=O)[C@@H]1C(C)(C)C(=O)C[C@@H]2[C@@]31C	35125932	KJZXTHWPZAGWHW-IDXSRSTISA-N	446.496	1.112	30	40	IDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(C[C@@H](O)COc3ccc(C#N)cc3)CC2)cc1	22809302	UGBUXQJCLXXYHB-SZPZYZBQSA-N	436.512	1.227	30	40	IDEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	72343166	QKYFPMDHJRMOQB-VXKWHMMOSA-N	435.505	1.502	30	40	IDEB	
COc1ccc(CCN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101302655	JQUCSJTXJNTFBZ-ZUIHOSHSSA-N	440.543	1.590	30	40	IDEB	
CCOc1cc(/C=C/C(=O)[C@@H]2C(=O)C=C(C)OC2=O)ccc1OCC(=O)N1CCOCC1	103337928	GXDSEFSQCKUJQW-UKKYDJSUSA-N	443.452	1.551	30	40	IDEB	
CCOc1cc(/C=C/C(=O)[C@H]2C(=O)C=C(C)OC2=O)ccc1OCC(=O)N1CCOCC1	103337931	GXDSEFSQCKUJQW-LHXJMTLCSA-N	443.452	1.551	30	40	IDEB	
CC(C)OC(=O)[C@]1(C#N)[C@H](c2ccc(Cl)cc2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@@H]21	245225947	AWGRGEXWNNGUTK-LHUKNYEISA-N	428.876	1.362	30	40	IDEB	
CCOC(=O)N1CCN(CC2=CC(C)(C)N3C(=O)/C(=N/NC(=N)N)c4cccc2c43)CC1	1740816837	XJRGNMFYTMZBDT-KOEQRZSOSA-N	439.520	1.170	30	40	IDEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	101316594	GBCLKEHZCAELNL-RHDHSSKXSA-N	426.516	1.513	30	40	IDEB	
N=C(NN)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5398929	JLZNUVZPZKKHAB-PSHHWHLWSA-N	430.812	1.322	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	9446677	XKCKSHGHSBFFOD-YOSPKHMWSA-N	436.870	1.182	30	40	IDEB	
COC(=O)[C@H](CCSC)NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	14247073	HZBHLJIUUJAEEZ-KRWDZBQOSA-N	439.559	1.370	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1	29762785	CDWFTVZNTQDHEG-UHFFFAOYSA-N	442.541	1.791	30	40	IDEB	
O=C(O)CCOCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21	109280614	MOPSTLKSTPBGBX-ACDBMABISA-N	441.521	1.693	30	40	IDEB	
O=C1C(=C2N[C@@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	100326752	QWNLVFJAYZOLCD-CKEIUWERSA-N	436.807	1.835	30	40	IDEB	
Cn1ncc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C(F)(F)F	40115117	ZBJKDIOCKQKJNM-UHFFFAOYSA-N	427.408	1.457	30	40	IDEB	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	8971746	FHZXHBLJVVWHKE-KZKMUKRCSA-N	448.483	1.618	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(Cl)cc2)CC1	10215842	CDEVWHFZMZYZKW-UHFFFAOYSA-N	446.916	1.475	30	40	IDEB	
C[C@H](OC(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	10807943	UABUPFJLKIIIEM-HNNXBMFYSA-N	443.481	1.763	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1	12892668	AEEQOIOHNDEHIC-UHFFFAOYSA-N	434.543	1.391	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCCO)CC2)nc(-c2ccccc2)c2c1CCC2	20646768	KLVCPKAWMIKNBI-UHFFFAOYSA-N	433.512	1.256	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	35313235	MXEJBYRBGNZQEX-NTOJSVKISA-N	427.545	1.831	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1	102736910	SGARDXNBRHPBLO-LFVOPCPISA-N	428.464	1.920	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC3CCCC3)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCC1	245229593	BPBLWAOACBTLHZ-RLYSOPCVSA-N	427.545	1.831	30	40	IDEB	
CCN(CC)CCNC(=S)N/N=C(C)\C(C)=N\NC(=S)NCCN(CC)CC	5572751	BNIIZZZAYQUFSD-KBNZVFGVSA-N	430.692	1.350	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1	101313830	XKCKSHGHSBFFOD-NMYYYKRWSA-N	436.870	1.182	30	40	IDEB	
C=CCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C	8856731	XLBXTRPUNXHBFM-DJKKODMXSA-N	433.266	1.534	30	40	IDEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc1	9014728	WEASYKWSJCLVHD-UXHMZNKVSA-N	434.456	1.612	30	40	IDEB	
N#Cc1c(CCCNC(=O)c2ccc(S(=O)(=O)NCc3ccco3)cc2)n[nH]c1N	9378077	FIYGXZUISYOCJD-UHFFFAOYSA-N	428.474	1.298	30	40	IDEB	
O=C(CNC(=O)c1ccc2c(c1)OCO2)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35349124	SVNAOLKQMXTEPA-UHFFFAOYSA-N	444.469	1.254	30	40	IDEB	
O=[N+]([O-])c1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1	9138573	VDPNUNZOZMSOPA-LDADJPATSA-N	435.418	1.970	30	40	IDEB	
COc1ccc([C@@H]2C(C(=O)c3c(C)n[nH]c3C)=C(O)C(=O)N2CCN2CCOCC2)cc1	13692325	QNTRSMXPKISFEH-HXUWFJFHSA-N	440.500	1.946	30	40	IDEB	
CN(C)S(=O)(=O)c1ccc(OCCN2C(=O)N[C@](C)(c3cccc(C#N)c3)C2=O)cc1	60346472	QQIUBIQFKRWZJW-OAQYLSRUSA-N	442.497	1.655	30	40	IDEB	
C=CCNC(=O)c1cn(CC)nc1S(=O)(=O)N1CCN(c2cccc(C)c2C)CC1	67338460	DTDPDRHPHIVYSM-UHFFFAOYSA-N	431.562	1.947	30	40	IDEB	
CN(C)C(=O)[C@@H]1CC[C@@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)O1	95460651	ODSXJELJMYTQPI-YJBOKZPZSA-N	441.488	1.775	30	40	IDEB	
COc1ccc(N2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312642	OJIJMSMYZDCBJK-NIHJGPKUSA-N	442.515	1.560	30	40	IDEB	
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318370	VYZNWSCIJXVDMZ-YPWSZFOLSA-N	426.516	1.547	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C/C=C(/Br)c3ccccc3)n2CCO)n(C)c1=O	9089478	IWQCAKZZIHMJDB-GEFOIJGTSA-N	447.293	1.260	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	32634447	JGTIZASVYKTXEO-QURIBOAPSA-N	443.522	1.952	30	40	IDEB	
N#Cc1nc(C2CC2)oc1N1CCN(CC(=O)Nc2nnc(CC(F)(F)F)o2)CC1	58265095	STKLQGUFYCVYIZ-UHFFFAOYSA-N	425.371	1.672	30	40	IDEB	
CCOc1cc(/C=N/N2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1	409010102	DHVACSIHADAJLV-ZVHZXABRSA-N	437.452	1.953	30	40	IDEB	
C=CCN(C(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)[C@@H]1CCS(=O)(=O)C1	518339024	YCMBIPGBQFXYFQ-GOSISDBHSA-N	440.587	1.597	30	40	IDEB	
COc1ccc(CCNC(=O)[C@H]2CC(=O)N=C(N/N=C/c3ccco3)S2)cc1OC	2736085	QJVCLBRRWHPURU-ORWNMUSCSA-N	430.486	1.967	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N\C(=O)COCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	101307289	QZPYZLQZULEYHY-ZQSILRSRSA-N	448.906	1.051	30	40	IDEB	
Cc1nc(C2CCN(C(=O)CC/N=C3\NC(=O)CS3)CC2)ncc1C(=O)N1CCCC1	19766443	LQYGIXVNMLAEMW-UHFFFAOYSA-N	444.561	1.336	30	40	IDEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)s1	102881601	JXTAHMSULWLICO-GROYHEBESA-N	428.514	1.909	30	40	IDEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1	11504842	OHTTWFGGKUMFGW-VHTFYLNKSA-N	449.529	1.318	30	40	IDEB	
C[C@@H](C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	12533257	STKDSWFBBTZVKY-NILFDRSVSA-N	428.401	1.512	30	40	IDEB	
CCn1cc([C@H]2C[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)N(C)S(=O)(=O)N2)c(C)n1	57730455	GNBOQCOPTVDGHJ-HZPDHXFCSA-N	448.574	1.852	30	40	IDEB	
COC(=O)[C@H](C#N)c1nc2ccccc2nc1NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	24204509	YEKOSEDEFGEDTK-MDZRGWNJSA-N	425.489	1.559	30	40	IDEB	
CS(=O)(=O)c1ccc(OC[C@]2(CNC(=O)c3ccc(C#N)cc3)C[C@H](O)[C@H](O)C2)cc1	107283776	KALPCBTVYAVYHT-XVAYZXCPSA-N	444.509	1.273	30	40	IDEB	biogenic,in-vitro
CC(C)OC[C@H](O)Cn1c(N/N=C/C=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	13382186	XUOAWTHXVZNDPI-FZURDNOHSA-N	426.477	1.320	30	40	IDEB	
C=CCN(C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1nc2c(s1)CCCC2	23656592	IHQGSYKQWBIZAJ-ZDUSSCGKSA-N	436.559	1.706	30	40	IDEB	
Cc1n(CC(=O)N2C[C@H](C)O[C@H](C)C2)c2ccccc2[n+]1CC(=O)N1C[C@@H](C)O[C@H](C)C1	12515439	VPVDTEQROJJUOD-MKXGPGLRSA-N	443.568	1.509	30	40	IDEB	
CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCc2ccco2)n(-c2ccc(C)cc2)c1=O	13811529	VUXCXHLNFMFPBS-GTSGQEHUSA-N	437.477	1.135	30	40	IDEB	
C#CCNC(=O)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCCC1	17730165	NRQHMAOOGUJDJI-UHFFFAOYSA-N	428.304	1.828	30	40	IDEB	
COc1ccc([N+](=O)[O-])cc1/C=N/c1nc(N2CCOCC2)nc(N2CCOCC2)n1	101413342	TUQCZPWBJWCWIB-DEDYPNTBSA-N	429.437	1.212	30	40	IDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@@H]21	9293657	XBLGMKQQHJMQNP-WANPKNOUSA-N	426.516	1.860	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)c3cccc(F)c3C#N)C2)cc1	89453896	KTXYPUFCFDCHNK-UHFFFAOYSA-N	425.463	1.057	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1-c1ccc(Cl)cc1	2645209	ZFAWFUJRRACUNM-UHFFFAOYSA-N	446.920	1.739	30	40	IDEB	
CN(C)/C(=N\Nc1ccc([N+](=O)[O-])cc1)P(=O)(N1CCOCC1)N1CCOCC1	17293454	SPGSBBOOHPLLPI-HTXNQAPBSA-N	426.414	1.697	30	40	IDEB	
CCOC(=O)/C(C(=O)CS(=O)(=O)c1ccc(C)cc1)=C(/N)NC(=O)c1ccccc1	100430261	FSDFMVSUKRUNFW-HNENSFHCSA-N	430.482	1.501	30	40	IDEB	
COc1ccc(CN2/C(=N\C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318373	VYZNWSCIJXVDMZ-RHDHSSKXSA-N	426.516	1.547	30	40	IDEB	
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1	12884892	DACMUSZIPMWNKT-UHFFFAOYSA-N	439.491	1.718	30	40	IDEB	
C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1	14242501	WFPKWSWLNQTBSW-MRXNPFEDSA-N	430.505	1.709	30	40	IDEB	
Cc1ncc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	13690540	SWUWNKIMLMIELU-HXUWFJFHSA-N	437.500	1.789	30	40	IDEB	
Cc1ccc(-c2noc(CCCN3CCN(S(=O)(=O)N(C)CCC#N)CC3)n2)cc1	32916579	ONLWAQXVTIHBGG-UHFFFAOYSA-N	432.550	1.686	30	40	IDEB	
CN(C(=O)CN1C(=O)N[C@](C)(c2cccc(-n3cnnn3)c2)C1=O)C1(C#N)CCCCC1	9748941	PMOWZDQVYDXUCQ-HXUWFJFHSA-N	436.476	1.114	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)NC[C@H](c2ccc(C)o2)N2CCOCC2)c1	25399545	FLAWDZSBWDTPCJ-LJQANCHMSA-N	433.530	1.856	30	40	IDEB	
Cc1ccc(CNC(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	26477464	FILWGSBPILQTFD-GOSISDBHSA-N	426.542	1.878	30	40	IDEB	
C#CC[C@@H](NS(=O)(=O)c1ccc(OC)c([C@@]2(C)NC(=O)NC2=O)c1)c1ccccc1	89917303	XRTVHWJLSZXRAS-DYESRHJHSA-N	427.482	1.793	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)c(Cl)c1	101313834	XKCKSHGHSBFFOD-UOCPZWJTSA-N	436.870	1.182	30	40	IDEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(OC)c1	408720946	HITHQQKAZHSYHS-KGENOOAVSA-N	429.481	1.008	30	40	IDEB	
O=C1CS/C(=N\N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)N1	9244800	LQFDWEZCCJJFHR-VIFPVBQESA-N	442.320	1.499	30	40	IDEB	
COc1ccc(/C(C)=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1	13370191	BTRUFUWAVZSJBQ-MMTYYTLLSA-N	444.492	1.054	30	40	IDEB	
O=C(NCC#Cc1cccc(C(F)(F)F)c1)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48333686	NDYNUQBMHMBAIS-ZBFHGGJFSA-N	428.432	1.209	30	40	IDEB	
COc1ccccc1N1CCN(C/C(O)=N/CCc2ccc(S(N)(=O)=O)cc2)CC1	58448393	IPVVXSJYXHSENH-UHFFFAOYSA-N	432.546	1.664	30	40	IDEB	
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@H](C(=O)/N=C2/NCCS2)C(C)C)c1	2647622	CNDBFWAROCCTTA-INIZCTEOSA-N	440.591	1.691	30	40	IDEB	
COc1ccc(C)cc1N1/C(=N/C(=O)CCCC(=O)O)S[C@H]2CS(=O)(=O)C[C@H]21	9293656	XBLGMKQQHJMQNP-QNLHBCBFSA-N	426.516	1.860	30	40	IDEB	
C=C[C@]1(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	35271782	AVJUQDMJJVFSTK-PWALVIDSSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)ON2C(=O)CCC2=O)CC1	101183794	HEOVIVQXDPCGKT-INIZCTEOSA-N	425.482	1.382	30	40	IDEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)o1	409149898	USTLVXNAAHOQKT-MHWRWJLKSA-N	446.441	1.210	30	40	IDEB	
CCOc1ccccc1N1/C(=N/C(=O)CCCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	16741106	RCLWSVRTJVJDSD-QWESTDSTSA-N	426.516	1.942	30	40	IDEB	
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)COP(=O)(O)O	299872493	BGSOJVFOEQLVMH-JXJRQGLWSA-N	442.445	1.899	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)nc2sc(C)c(C)c2c1=O	3258370	HWQABGLXGQPTQO-UHFFFAOYSA-N	447.542	1.215	30	40	IDEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1=O	31458158	SONQTOSDMOKEKK-UHFFFAOYSA-N	447.417	1.584	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1	102736907	SGARDXNBRHPBLO-WOOAAIBNSA-N	428.464	1.920	30	40	IDEB	
CC1(C)O[C@H]2[C@@H](OS(C)(=O)=O)[C@H](CCOC(=O)c3ccc([N+](=O)[O-])cc3)O[C@@H]2O1	4896270	QHHBIUPRNKWTIR-RZLSGREXSA-N	431.419	1.363	30	40	IDEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OCC(=O)N3C[C@H](C)O[C@@H](C)C3)c(OC)c2)C1=O	14358743	VBNUXALUIVGHBM-NLPUCLMASA-N	446.504	1.764	30	40	IDEB	
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=N/Nc2ncc(F)c(N3CCOCC3)n2)CC1	21345418	WURYQMAGYSUGNE-YDZHTSKRSA-N	444.471	1.558	30	40	IDEB	
Cn1c(=O)c2c(ncn2CCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n(C)c1=O	24507652	TYSDMOQIDPLDJQ-UHFFFAOYSA-N	433.390	1.011	30	40	IDEB	
C=CCN1c2cc(OC)c(OC)cc2C(C)=C(C(=O)NC2CCN(C)CC2)S1(=O)=O	217031231	SIQARDZOUWYSJT-UHFFFAOYSA-N	435.546	1.981	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc3C2=O)c1	12886330	CUIBCHATVOAXOF-PKXKBNNOSA-N	441.392	1.734	30	40	IDEB	biogenic
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(OC)cc3)CC2)cc1	26075148	KZFOLTUSRKPUDX-UHFFFAOYSA-N	427.526	1.565	30	40	IDEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1I	9210730	YXKSFAPNPZHILA-DCMULQSBSA-N	436.296	1.913	30	40	IDEB	
CC[C@@]1(C)NC(=O)N(/N=C/c2ccc(OCC(=O)N3C[C@H](C)O[C@H](C)C3)c(OC)c2)C1=O	14358739	VBNUXALUIVGHBM-NKKJBQEQSA-N	446.504	1.764	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccc(O)cc2)c(S(=O)(=O)N2CCN(CCO)CC2)c1	59523034	GGMVPYQFLWSCNH-XSFVSMFZSA-N	449.489	1.045	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccccc1F)S(=O)(=O)N(C)C	30757810	GAKFRHJEMKOWHP-UHFFFAOYSA-N	434.493	1.993	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(OC)c(OC)c1	9489358	VIMQXQNQPKJMSZ-KRWDZBQOSA-N	427.457	1.662	30	40	IDEB	
Nc1ccc(S(=O)(=O)/N=C(\NS(=O)(=O)c2ccc(N)cc2)c2ccccc2)cc1	17003877	ZTFYILNPFFQTQA-UHFFFAOYSA-N	430.511	1.965	30	40	IDEB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)/N=C2/CCCN2)cc1	36395141	JTFPRYDYYWFVEV-UHFFFAOYSA-N	440.481	1.782	30	40	IDEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)N1CCCC[C@@H]1C	35681471	YRPGJWIBXGTEJV-DSSVCZPYSA-N	439.537	1.355	30	40	IDEB	
CS(=O)(=O)N(CCC#N)Cc1ccc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)o1	409139922	GKAIHITWNDNLAX-SFQUDFHCSA-N	448.501	1.749	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCN(C)CC2)SC1=S	2441802	QNESWHQXLWIGAQ-WJDWOHSUSA-N	429.571	1.704	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCO2)S(C)(=O)=O	13565494	QBCMKXNNIICTOY-UHFFFAOYSA-N	431.470	1.736	30	40	IDEB	
C=CCn1c(N/N=C\c2cc(Br)c(O)c(OC)c2)nc2c1c(=O)[nH]c(=O)n2C	33145671	CSZVUFVEWRNQLL-UWVJOHFNSA-N	449.265	1.532	30	40	IDEB	
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1OCC	409147859	WFESWGBYSIQVMP-QGOAFFKASA-N	430.482	1.992	30	40	IDEB	
C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(=O)OC)cc1	9489356	VDDBDKFABJMYRU-INIZCTEOSA-N	425.441	1.431	30	40	IDEB	
C=CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc([C@@]3(C)NC(=O)NC3=O)c2)c1	36398531	WGJHPMIAYIZJBF-HXUWFJFHSA-N	428.470	1.458	30	40	IDEB	
CN(CCCc1[nH]nc(N)c1C#N)C(=O)C(=O)Nc1cccc(C#Cc2ccccn2)c1	525849228	YQTLKJIXGZTKRA-UHFFFAOYSA-N	427.468	1.688	30	40	IDEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9579827	OGBSYQNTYGXYJC-SGSZWEGVSA-N	429.907	1.872	30	40	IDEB	
Cc1cc(/C=N/NC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1ccc(Cl)cc1	20507308	WMAHGUSRWFZKOM-NIBLFHJUSA-N	427.896	1.849	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(OCC)cc3)CC2)cc1	89991129	AXJQKICGTHLMRP-UHFFFAOYSA-N	427.526	1.959	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1	102737213	FQDJFNPQSFSDEN-YDJIHCHBSA-N	442.491	1.930	30	40	IDEB	
Cc1cc(Nc2nc(C(=O)N3CCNC(=O)C3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	585294239	RYTJUMHZVPGZAQ-AWEZNQCLSA-N	440.533	1.260	30	40	IDEB	
C=CCN1CC(COc2ccccc2)=NN=C1S(=O)(=O)Nc1ccc(C(N)=O)cc1	32611974	WLKUMCJKKYRAHV-UHFFFAOYSA-N	427.486	1.820	30	40	IDEB	
COc1c(Cl)cc(Cl)cc1/C=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	83319859	WFMJQHFTHHRJRR-ZBKNUEDVSA-N	441.275	1.187	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	245230183	MXEJBYRBGNZQEX-OCWLBIEKSA-N	427.545	1.831	30	40	IDEB	
Cc1cc(S(N)(=O)=O)sc1C(=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	58023059	WMUGXEGTXKULMK-UHFFFAOYSA-N	442.544	1.427	30	40	IDEB	
Cc1ccc(N2C(=O)[C@@H](/C=N\NS(=O)(=O)c3ccc(C)cc3)C(=O)NC2=S)cc1	408760051	QRDHIAWMFJZQDU-VBNMEBLOSA-N	430.511	1.632	30	40	IDEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(CN3CCOCC3)cc2)cc1	29882866	YXRMMOSVGLMJIY-UHFFFAOYSA-N	427.526	1.360	30	40	IDEB	
NC(=O)C1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2)CC1	59488651	SGPHKTUIQPPYHJ-FYJGNVAPSA-N	431.474	1.927	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1	102739181	PHSFAVIHQGYIGZ-NHFXJNLRSA-N	437.500	1.632	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1	102746458	LVQRDRYTPDRXQI-YDJIHCHBSA-N	437.500	1.632	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1ccncc1	102750775	GSRXTMRXRUJFMD-LFVOPCPISA-N	436.468	1.900	30	40	IDEB	
COc1ccc(OC)c(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	9487090	XHYLTWBZFWJZAV-CLQLWFLGSA-N	426.516	1.484	30	40	IDEB	
CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3C#N)N3CCOCC3)ccc21	22733963	ALCICIPTSXWXKG-QFIPXVFZSA-N	433.512	1.679	30	40	IDEB	
COC(=O)C1=Cc2ccccc2[C@H](C(C(=O)OC)C(=O)OC)[C@](Cl)(C(=O)OC)C1=O	68603935	ZXFVAUYPDCSKDZ-JLTOFOAXSA-N	438.816	1.022	30	40	IDEB	biogenic
N#Cc1ccc(CN2CCN(C(=O)NC[C@]3(N4CCOCC4)CCSC3)CC2)cc1	71846593	KVTJEVBUXBQDRZ-JOCHJYFZSA-N	429.590	1.593	30	40	IDEB	
Cc1n[nH]c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F	102741084	ACXFEQILUBEQRC-WOOAAIBNSA-N	428.464	1.920	30	40	IDEB	
O=C(/C=C\C1C(=O)NC(=O)NC1=O)CC(=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	104291777	IWIVOMPOQUWQBO-UPHRSURJSA-N	446.630	1.652	30	40	IDEB	
Cc1cc(C)c(C#N)c(SCC(=O)NN2CC(=O)N(c3ccccc3F)CC2=O)n1	642569	ZLYLLIKCTAGVRE-UHFFFAOYSA-N	427.461	1.708	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC	9348114	QKSFSFXEPGTZJU-ZSGLKTKSSA-N	442.515	1.560	30	40	IDEB	
COc1ccc(/C=C2\Oc3cc(OCC(=O)NCC(=O)O)ccc3C2=O)c(OC)c1OC	12885456	HPSATAHJSYKITH-IUXPMGMMSA-N	443.408	1.908	30	40	IDEB	biogenic
CCOC(=O)N1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCCCOC)CC1	9439356	JOULIENHGVNSBR-MRXNPFEDSA-N	440.504	1.668	30	40	IDEB	
Cc1ccc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)s1	13039366	AOFRBDSTDXEPIC-UHFFFAOYSA-N	432.527	1.191	30	40	IDEB	
C#CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	408816456	UPQXFRKYDWQGPT-UHFFFAOYSA-N	426.166	1.061	30	40	IDEB	
COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1C[C@H]2CN(c3ccc(C#N)cn3)C[C@@H]2C1	1888928785	CJHMSGGBKIQWIQ-QZTJIDSGSA-N	442.479	1.716	30	40	IDEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ncn3)CC2)CC1	1889128272	NNUHWVMGDBTNHX-UHFFFAOYSA-N	425.455	1.648	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N(C)C)ccc3OC)cc2C1=O	14888291	KLIHDRHGOVGATQ-UHFFFAOYSA-N	443.481	1.980	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(F)c2)c(C)n1	102745811	PETGKDQTJIIEOH-NHFXJNLRSA-N	440.475	1.986	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)nc(-c2ccco2)c2c1CCC2	13628367	XLSHZFYVVZXVFM-UHFFFAOYSA-N	435.484	1.209	30	40	IDEB	
O=[N+]([O-])c1ccc(N/N=C/c2ccccc2)c(S(=O)(=O)N2CCN(CCO)CC2)c1	59523017	DNPUKQCMFMPGNK-HMMYKYKNSA-N	433.490	1.339	30	40	IDEB	
CC(C)NC(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)O1	96243664	ZTLGTDILRQOIEI-GOSISDBHSA-N	443.529	1.358	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	9449380	JUTZGAXGVOZWTM-TUPYQCFKSA-N	428.507	1.720	30	40	IDEB	
C=CCn1c(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)nnc1-c1ccoc1C	9497038	LJBCADWMSZHLPX-UHFFFAOYSA-N	428.474	1.775	30	40	IDEB	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1O	16194951	NJXCJUCJOVWRQH-UDWIEESQSA-N	444.452	1.377	30	40	IDEB	
C[C@@H]1O[C@@H]2OC(=O)[C@]3(C)C[C@H]4[C@](C)(C(=O)C=C5C(=CC(=O)OC5(C)C)[C@@]45CO5)[C@H](C1=O)[C@@H]23	253388170	PCBBMDQLBUYDDZ-GQDKKJGNSA-N	442.464	1.662	30	40	IDEB	biogenic,in-vitro
C=CCn1/c(=N/C(=O)[C@@H]2COc3ccccc3O2)sc2cc(S(N)(=O)=O)ccc21	13133260	ZYMPLSXHCNIOIX-XOMICKMZSA-N	431.495	1.804	30	40	IDEB	
CCOc1cc(C#N)ccc1OCC(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	40134771	UAILOIHPEABIMD-UHFFFAOYSA-N	436.468	1.224	30	40	IDEB	
COc1ccc(F)cc1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102743765	SQUSGZHKTMILTI-YDJIHCHBSA-N	441.459	1.983	30	40	IDEB	
COc1ccc(-c2nc(C#N)c(NCCN(C)C)o2)cc1S(=O)(=O)N1CCOCC1	13691509	JUQLZXRKRGVRCN-UHFFFAOYSA-N	435.506	1.216	30	40	IDEB	
CCc1c(C)sc(NC(=O)[C@@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c1C#N	57730617	MVCVLXGCFDHOTB-CVEARBPZSA-N	436.563	1.751	30	40	IDEB	
CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3cc(Cl)ccc3C#N)C(=O)[C@@H]12	409297305	KFCOYWGSDHHKDH-ASKKUZCQSA-N	430.800	1.477	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2ccc(OC)cc2OC)sc2cc(S(N)(=O)=O)ccc21	100875559	KXQNEQAAMVOLBZ-VZCXRCSSSA-N	431.495	1.742	30	40	IDEB	
C=CCO[C@@H](C)C(=O)N1CCC(C(=O)NC2CCC(NC(=O)[C@@H](C)OCC=C)CC2)CC1	72306372	KINVBAFYNBBGIM-BDWAOYLISA-N	449.592	1.951	30	40	IDEB	
COCCc1noc([C@@H](CCS(C)(=O)=O)N/C=C2\C(=O)Oc3ccccc3C2=O)n1	1547208473	GXJBICAXTUJCBP-YBEMTRGBSA-N	435.458	1.010	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9309752	HTZLAHMRHHGVJO-ZTUJZTNKSA-N	432.907	1.815	30	40	IDEB	
C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1	12738431	LBSCPTSTVGICLX-HOTGVXAUSA-N	426.564	1.087	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	32634169	YGUSMUAPGVFVDM-LFCDXNAJSA-N	443.522	1.952	30	40	IDEB	
CCC(=N/NC(=S)NCCN(CC)CC)/C(C)=N\NC(=S)NCCN(CC)CC	104201304	WFKLZFWBSWQBAH-IDUDEYGOSA-N	444.719	1.740	30	40	IDEB	
CCOC(=O)c1c(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)sc(C(=O)NC)c1C	21737009	BOSDVWJIMUCANC-UHFFFAOYSA-N	431.474	1.277	30	40	IDEB	
C=C(C)Cn1c(N2CCN(Cc3cccc(Cl)c3)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952567	YSJJVPRVHXJNSI-UHFFFAOYSA-N	428.924	1.975	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	101312226	FAROFEPFIBSAFW-VPRNNGAHSA-N	447.332	1.915	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1	102736915	DHFNUUOXKPTKMR-LFVOPCPISA-N	426.473	1.830	30	40	IDEB	
COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)CC(N)=O)cc1	1834913	JVZSYKIYIXEKLR-UBDBMELISA-O	428.465	1.600	30	40	IDEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	9449239	OGBSYQNTYGXYJC-BEKASGFESA-N	429.907	1.872	30	40	IDEB	
CC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	9580058	QLSVAKOZFOTQMK-PNZORISLSA-N	436.296	1.913	30	40	IDEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1	9983052	XZRLNNNGQYGIMZ-LJQANCHMSA-N	441.481	1.058	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccccc1	13510077	BRLFCDWNQGNSOT-CIRUFVMISA-N	448.483	1.699	30	40	IDEB	
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	36339714	XOIWBYAKWZCIQX-UHFFFAOYSA-N	440.481	1.782	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101259350	BDHNMUGIIQKEOJ-PSEQUABUSA-N	426.516	1.200	30	40	IDEB	
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)O)c(I)c2)C1=O	409136240	RYWGAUWNYOJUJQ-YRNVUSSQSA-N	428.182	1.833	30	40	IDEB	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O	218430969	DWOPHWVBZDUVMR-UHFFFAOYSA-N	445.497	1.778	30	40	IDEB	
C=CCN1C(=O)/C(=C/c2c(NCCOCCO)nc3ccccn3c2=O)SC1=S	2362335	SJDHYYOCYFUGRR-OWBHPGMISA-N	432.527	1.503	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	9237281	LXMDAINMXWRSPQ-ZSGLKTKSSA-N	440.499	1.267	30	40	IDEB	
NC(=O)COc1ccc(/C(N)=N/OC(=O)c2ccn(COc3ccccc3Cl)n2)cc1	19639296	DQWZWBKPZWLDMQ-UHFFFAOYSA-N	443.847	1.914	30	40	IDEB	
O=S(=O)(O)c1ccccc1/C=N\NC(=S)N/N=C\c1ccccc1S(=O)(=O)O	33765340	KGNBDTLSLHOMEO-CQRYCMKKSA-N	442.500	1.012	30	40	IDEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccccc2OC(F)F)c1	9442791	YTQATEUNGRZARU-UHFFFAOYSA-N	439.396	1.620	30	40	IDEB	
CC(C)=NOC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)OC(C)(C)C	5957530	QMWFXUAADKAEDG-WBVHZDCISA-N	448.520	1.682	30	40	IDEB	
Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(Cc2ccco2)c1C	9216792	MAGGNBJYXNPART-UHFFFAOYSA-N	435.444	1.004	30	40	IDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	13555101	UEKNSWRPECIZKE-FPYSRQLISA-N	437.312	1.836	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC	13135619	MVVZHBNGUZMTNL-CLOLTHTBSA-N	426.560	1.999	30	40	IDEB	
COc1ccccc1[C@H]1C(C(=O)c2c(C)n[nH]c2C)=C(O)C(=O)N1CCN1CCOCC1	13722085	ZZTWCAPRRCMARA-FQEVSTJZSA-N	440.500	1.946	30	40	IDEB	
CC(C)(C)OC(=O)NCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	32504763	QSNPGYLBCDUNGQ-MVPMXXAQSA-N	439.559	1.808	30	40	IDEB	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO	3775654	FAGYGQYGBIUTAJ-NXHRZFHOSA-N	448.520	1.329	30	40	IDEB	in-vitro
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1	9425002	PNMXYMAONGVRNH-GOSISDBHSA-N	428.397	1.888	30	40	IDEB	
C#CCOc1c(I)cc([C@H]2CC(=O)N=C3NC=NN32)cc1OCC	38207466	DMISZXOCQCABPR-GFCCVEGCSA-N	438.225	1.878	30	40	IDEB	
CC(C)c1ccccc1N1/C(=N\C(=O)COCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@@H]21	101316595	GBCLKEHZCAELNL-MNGLYYNBSA-N	426.516	1.513	30	40	IDEB	
C=C[C@]1(C)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@H](C(=C)C(=O)OC)[C@@H](O)[C@H]1C(=C)CO	105426880	AVJUQDMJJVFSTK-YSCKBBMPSA-N	436.501	1.875	30	40	IDEB	biogenic,in-vitro
CN1C(=O)N(C)[C@@]2(O)c3ccccc3/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@@]12O	33906383	FBLGRDBPYWFAER-OOXNGJDUSA-N	428.361	1.164	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307694	CYARSIJSIHPQNO-VPRNNGAHSA-N	447.332	1.915	30	40	IDEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	101307699	CYARSIJSIHPQNO-CQXJFRPQSA-N	447.332	1.915	30	40	IDEB	
C=C(C(=O)OC)[C@@H]1[C@@H](OC(=O)Cc2ccc(O)cc2)CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]1O	225414948	DDNQXWHGQQEAOE-AWDZXFJFSA-N	442.464	1.391	30	40	IDEB	biogenic,in-vitro
N#CCCN(CCC#N)S(=O)(=O)c1ccc(C(=O)Nc2sccc2C(N)=O)cc1	9722561	OPPKKFSHVPQVLU-UHFFFAOYSA-N	431.499	1.917	30	40	IDEB	
COc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1S(=O)(=O)N(C)C	13062739	OLPCXAKAJFRBKL-UHFFFAOYSA-N	442.541	1.775	30	40	IDEB	
COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1S(=O)(=O)N1CCOCC1	13690873	DZCZHNARYZVGRG-UHFFFAOYSA-N	449.533	1.606	30	40	IDEB	
O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	18114557	YILUCZSTQJXXCA-IAGOWNOFSA-N	446.529	1.661	30	40	IDEB	
C[C@H](OC(=O)CCCNC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C#N)cc1	8707652	YHRCJMMRQRNQPF-AWEZNQCLSA-N	440.481	1.947	30	40	IDEB	
COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@@H](CO)C(=O)O)ccc3C2=O)c1	8790685	DMQXFVMBLTYXNL-ASTMVQESSA-N	443.408	1.261	30	40	IDEB	biogenic
C[C@H](c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	32753893	GQIANAQMEFWDTA-OAHLLOKOSA-N	449.554	1.802	30	40	IDEB	
CN(C)C(=O)[C@H]1CN(C(=O)CN(C)S(=O)(=O)c2ccccc2C#N)c2ccccc2O1	22992422	XVQXYWJJMIKGKQ-GOSISDBHSA-N	442.497	1.061	30	40	IDEB	
Nc1ccc(S(=O)(=O)NC2=NC(=O)/C(=C/C(=O)c3ccc(Br)cc3)N2)cc1	101383030	PVPVIIIBXOLHKR-ZROIWOOFSA-N	449.286	1.562	30	40	IDEB	
N/C(=N/N=C/c1ccc(O)c(O)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	4679170	LIJYJCHTSACWBO-MNPVBQOISA-N	428.426	1.510	30	40	IDEB	
C=CCNC(=O)[C@H](C)Sc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1CC	17003820	XNLZAWYHMKALLQ-AWEZNQCLSA-N	438.575	1.860	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(O)c1	20309534	MHJVXZIIFXWDBI-FQEVSTJZSA-N	439.468	1.706	30	40	IDEB	
CC(C)(C)OC(=O)N1C[C@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC(=O)N1	95456858	IGJOISJAOJPVDD-OAHLLOKOSA-N	431.468	1.634	30	40	IDEB	
CC(C)(C)OC(=O)N1C[C@@H](C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)CC(=O)N1	95456859	IGJOISJAOJPVDD-HNNXBMFYSA-N	431.468	1.634	30	40	IDEB	
CCOC(=O)/C=c1\s/c(=C(\C#N)C(=O)NCc2ccccc2)n(-c2ccccc2)c1=O	2210961	QZNDXBAVXHUHQA-JWLINORMSA-N	433.489	1.233	30	40	IDEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2ncc(Cc3cccc(C)c3)s2)CC1	22242726	HXYSSRWYKDCWQK-UHFFFAOYSA-N	427.574	1.901	30	40	IDEB	
O=[N+]([O-])c1ccc(/C=C2\OS(=O)(=O)c3cc([N+](=O)[O-])ccc32)c(S(=O)(=O)O)c1	24716876	ICNJBHQZQOCKHT-XGICHPGQSA-N	428.356	1.967	30	40	IDEB	
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)COP(=O)(O)O	118916702	BGSOJVFOEQLVMH-CZFMHFDVSA-N	442.445	1.899	30	40	IDEB	
C#CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1	13287651	CVIUYYYPERVIFG-STQMWFEESA-N	428.894	1.044	30	40	IDEB	
COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Br)c1OCC(N)=O	409340830	AZSITMLTTKQDLM-UHFFFAOYSA-N	447.245	1.620	30	40	IDEB	
COCCn1cc(C(=O)c2ccccc2OCC(=O)Nc2cc(C)on2)cc(C#N)c1=O	2644043	AYJBKYNTAQMWFH-UHFFFAOYSA-N	436.424	1.911	30	40	IDEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)c1O	9187720	OLZFEWCLMIDTER-AUEPDCJTSA-N	438.419	1.771	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cccnc2N2CCCC2)CC1	23864739	YMVDCZBFJRRUSG-UHFFFAOYSA-N	425.514	1.700	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1	13691654	AOWBECPZZFAVTH-FQEVSTJZSA-N	439.516	1.733	30	40	IDEB	
O=S(=O)(/N=C1/C=C2N(CCO)CCO[C@@]2(O)c2ccccc21)c1ccc(Cl)cc1	13149256	MNTPHSUBFKHGSB-XLIXHQMESA-N	434.901	1.885	30	40	IDEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(F)c1	101315151	SGPHIPYGTFXGFZ-ZJJJRPFJSA-N	436.870	1.182	30	40	IDEB	
COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)c1C	9240487	MGUDWPKMQMSYFG-SFHVURJKSA-N	426.473	1.953	30	40	IDEB	
CN(Cc1nc2ccsc2c(=O)[nH]1)C(=O)c1cccc(S(=O)(=O)NCCC#N)c1	13008925	YIWXINLJQDAYJQ-UHFFFAOYSA-N	431.499	1.449	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O	14244123	ZPEYCIOAXPCFRJ-HIFRSBDPSA-N	448.497	1.050	30	40	IDEB	
NC(=S)N1N=C(c2ccccc2)/C(=N\Nc2ccccc2C(=O)N2CCOCC2)C1=O	100005971	SOCIZXRHMPELIZ-HKOYGPOVSA-N	436.497	1.417	30	40	IDEB	
N#Cc1ccc(CS(=O)(=O)CC(=O)Nc2cccc(CN3C(=O)CNC3=O)c2)cc1	509584621	RZMHOFNVCTXPIH-UHFFFAOYSA-N	426.454	1.164	30	40	IDEB	
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1	2644859	PTTDQXUVVWYHAE-UHFFFAOYSA-N	427.482	1.882	30	40	IDEB	
O=C(c1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N(CCO)Cc1ccccc1	5456781	IZQACCUTDNQMGL-RBUKOAKNSA-N	445.566	1.811	30	40	IDEB	
Cc1ccc(C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	39983349	SWOVDGILBWWYDO-UHFFFAOYSA-N	427.482	1.557	30	40	IDEB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2Cc2ccccc2)cc1	9829539	RJNQCYXKNWHMBU-UHFFFAOYSA-N	427.486	1.863	30	40	IDEB	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O	72399496	SOBQOJZFQOOYKN-BBRMVZONSA-N	427.498	1.674	30	40	IDEB	in-vitro
COc1c(O)ccc(/C=N\N=c2[nH]c3nonc3[nH]c2=Nc2ccc(F)cc2)c1[N+](=O)[O-]	408721809	ZEIIPHFWHIPGRZ-ZBKNUEDVSA-N	440.351	1.808	30	40	IDEB	
COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)O	9310229	WIKKPVCGWDBGLO-LPYMAVHISA-N	441.492	1.990	30	40	IDEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)ccc1O	408725846	IPFNJYXWMBXMGS-DEDYPNTBSA-N	428.453	1.758	30	40	IDEB	
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(I)c1	101317856	QLSVAKOZFOTQMK-JMTOIOOESA-N	436.296	1.913	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCC1	245230830	ZVJNDYNNGZZHDZ-PHGOAHNDSA-N	435.524	1.698	30	40	IDEB	
O=S(=O)(c1ccc(N2CCOCC2)c(/N=C/c2cccc(O)c2O)c1)N1CCOCC1	9580327	UIMGBVQFUVYDKP-PXLXIMEGSA-N	447.513	1.706	30	40	IDEB	
CN(CCCc1n[nH]c(N)c1C#N)C(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	95349155	OGJOZRJJDGRDAI-UHFFFAOYSA-N	430.534	1.743	30	40	IDEB	
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1)c1ccccc1O	9110932	QDPSOOIGEPAXSZ-GDQCRLHRSA-N	434.456	1.699	30	40	IDEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCC[C@H]3c3ccc4c(c3)OCCCO4)c1=O)CCC2	9222753	RMBPLNYTUUBRID-KRWDZBQOSA-N	436.468	1.353	30	40	IDEB	
N#C[C@@H](c1ccccc1)N1CCN(C(=O)CSc2nnc(SCC(N)=O)s2)CC1	79015371	WSSHOXMUEGGNFH-AWEZNQCLSA-N	448.599	1.617	30	40	IDEB	
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)NN4CCOCC4)cs3)n2)C1	585293549	ITHXRKVOMVBOLO-AWEZNQCLSA-N	428.522	1.357	30	40	IDEB	
COc1ccc(Cl)cc1N1/C(=N/C(=O)CCC(=O)O)S[C@@H]2CS(=O)(=O)C[C@H]21	9581066	ALXRTPJFCGKWDS-ZTUJZTNKSA-N	432.907	1.815	30	40	IDEB	
CSc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c2c(c1C#N)CC(C)(C)OC2	95476859	NAJKAHKQBWOLGX-UHFFFAOYSA-N	445.589	1.507	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCCC3)cc2)c1=O	7221862	OKDKRFJRYUFELZ-UHFFFAOYSA-N	425.489	1.173	30	40	IDEB	
C/C(=N/NC(=N)N)c1ccc(N2CCN(c3ccc(/C(C)=N/NC(=N)N)cc3)CC2)cc1	8627530	TZBREBNDXBOAJL-XFPKHNAPSA-N	434.552	1.427	30	40	IDEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	13556014	FMOFFZDCCFYMKY-BFESSNOMSA-N	432.907	1.038	30	40	IDEB	
Cc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1	15721489	OTYPUFUDTDVBRU-OAHLLOKOSA-N	442.538	1.688	30	40	IDEB	
C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCN(C(=O)C(=O)NC2CC2)CC1	32935699	NOGUQKIBIJZNSY-CQSZACIVSA-N	443.573	1.638	30	40	IDEB	
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1	9631595	FRXNJYJVJWEHSY-UHFFFAOYSA-N	430.442	1.749	30	40	IDEB	
C=CCN1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc([N+](=O)[O-])cc3)NC(=O)N2)CC1	67286420	QPMBQBZAFRHIBC-LJQANCHMSA-N	429.477	1.570	30	40	IDEB	
CCN(CC)CCNC(=S)N/N=C(C)\C(C)=N/NC(=S)NCCN(CC)CC	104201276	BNIIZZZAYQUFSD-BMJUYKDLSA-N	430.692	1.350	30	40	IDEB	
COc1ccc(-c2c3c(n([C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)c(=S)c2C#N)CCC3)cc1	5956374	ALSHYYMPYTWOHG-YNWKUBOOSA-N	444.509	1.226	30	40	IDEB	
CNC(=O)c1ccc(NC(=O)C[C@H]2NC(N/N=C/c3ccccc3Cl)=NC2=O)cc1	71284859	VMLIYLJAHRWZFP-BRUSPLQXSA-N	426.864	1.506	30	40	IDEB	
Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)NC[C@@H](O)CN1CCc2ccccc2C1	84017203	OKPUFWLTNYUSKG-OAQYLSRUSA-N	432.528	1.686	30	40	IDEB	
N/N=C(/C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-]	104297209	OKYDGPDUSKMDPZ-QFNCUCFLSA-N	442.348	1.600	30	40	IDEB	
CN(C)c1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	8997115	HWZDHWODRQMPTN-VVWDJWGFSA-N	425.532	1.609	30	40	IDEB	
N#CCCNS(=O)(=O)c1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1	19357547	WSHCCWCJCXPIBX-UHFFFAOYSA-N	446.872	1.897	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c(C)n1	102740898	JOCNCCPTYKZILA-GHNGSUTGSA-N	428.514	1.909	30	40	IDEB	
CCOC(=O)/C(C#N)=c1/s/c(=C/c2ccc(OC)cc2OC)c(=O)n1-c1ccccc1	8756020	SKPLCKDTTDZALB-HATKFBMPSA-N	436.489	1.982	30	40	IDEB	
C=CCNC(=O)NC(=O)CSc1nnc(N2CCOCC2)n1-c1ccccc1CC	14095460	IKBAGWYZXAQMMU-UHFFFAOYSA-N	430.534	1.770	30	40	IDEB	
O=[N+]([O-])c1cccc(S(=O)(=O)/N=C2\C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1	20060194	LMSLAIDMZYDXDX-ASBZNUFUSA-N	445.453	1.140	30	40	IDEB	
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1	13778524	BFNYSMAFFXDMHE-SUMAJPNESA-N	443.528	1.926	30	40	IDEB	
N/N=C(\C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@H](C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-]	102954070	OKYDGPDUSKMDPZ-AABCQZNVSA-N	442.348	1.600	30	40	IDEB	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)cc1	16667830	IPICAZOGZRBKFC-UHFFFAOYSA-N	435.575	1.678	30	40	IDEB	
N#Cc1ccsc1NC(=O)CN1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	34853926	SPLDNSQTLRDWBX-UHFFFAOYSA-N	435.487	1.473	30	40	IDEB	
CN(C)C(=O)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	72321293	GASWKWJWUXNSOR-DENIHFKCSA-N	436.468	1.160	30	40	IDEB	biogenic,in-vitro
CC(C)(C)OC(=O)NCCNS(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	202761112	IKINQFLWDOWVOP-UHFFFAOYSA-N	426.344	1.789	30	40	IDEB	
N#C[C@@H](C(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1nc2ccccc2c(=O)[nH]1	3216701	CNKXAOOHBJXPLD-KRWDZBQOSA-N	438.465	1.434	30	40	IDEB	
C=CCn1c(SCC(=O)NC(=O)NC)nnc1[C@@H]1CC(c2ccccc2)=NNC1=O	19897577	IGQJYSMDPNSFLB-ZDUSSCGKSA-N	427.490	1.020	30	40	IDEB	
C=CCn1c(CCNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)N1CCOCC1	72190863	NMTKOOBGSKMJDG-UHFFFAOYSA-N	445.545	1.396	30	40	IDEB	
CN(C)C(=O)[C@@H]1CC[C@H](CNC(=O)C2CCN(c3oc(-c4ccco4)nc3C#N)CC2)O1	95460649	ODSXJELJMYTQPI-QAPCUYQASA-N	441.488	1.775	30	40	IDEB	
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1	9464689	XIHNPLBSSWHKTP-GOSISDBHSA-N	428.397	1.888	30	40	IDEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnc(C3CC3)o2)CC1	12880153	UYCPBOHDMSWRSK-UHFFFAOYSA-N	433.515	1.444	30	40	IDEB	
Cc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	9015227	IZBRHESSCUCOFQ-FQIOEHTJSA-N	448.483	1.618	30	40	IDEB	
COc1ccc(N2/C(=N/C(=O)CCCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC	9348113	QKSFSFXEPGTZJU-KFTHWLFJSA-N	442.515	1.560	30	40	IDEB	
COc1ccc(/C=N/Nc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1O	9442996	FDWSEJKOINMNHM-XDHOZWIPSA-N	436.446	1.776	30	40	IDEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)c1=O	9586559	KTHUMZJSGALBOM-LBPRGKRZSA-N	439.299	1.728	30	40	IDEB	
COC(=O)[C@H](N)CCC/N=C(\N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(C)(C)O2	208933833	WAVIIAKQONVPGL-OAHLLOKOSA-N	440.566	1.199	30	40	IDEB	
Cc1ccc(NC(=O)CN2CCN(C(=O)CCc3c(C)[nH]c(=O)c(C#N)c3C)CC2)cc1	13011474	WBGXYSQQSLABIT-UHFFFAOYSA-N	435.528	1.887	30	40	IDEB	
CN1C(=O)N(C)[C@@]2(O)c3ccccc3/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[C@]12O	13302289	FBLGRDBPYWFAER-IBYQEIPVSA-N	428.361	1.164	30	40	IDEB	
COC(=O)[C@H](C(=O)C(=O)Nc1ccccc1C#N)c1nc2ccc([N+](=O)[O-])cc2nc1O	17216107	QMUAXERUCRHCGR-HNNXBMFYSA-N	435.352	1.580	30	40	IDEB	
CCOC(=O)c1cccc(OC[C@@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCCCC3)c1	40059516	XCZVGCIOAFCWMI-INIZCTEOSA-N	427.457	1.225	30	40	IDEB	
C#CCn1/c(=N/C(=O)c2ccc(S(C)(=O)=O)cc2)sc2cc(S(C)(=O)=O)ccc21	101042175	KVSSANZSXJKZCN-VXPUYCOJSA-N	448.547	1.884	30	40	IDEB	
Cc1nn(C)c(C)c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1	102751057	UEVDJUWWDZUGPY-LFVOPCPISA-N	425.489	1.186	30	40	IDEB	
CC(=O)/C=c1\[nH]/c(=C\C=C/c2ccccc2)c(=O)n1/C=C1\C(=O)Oc2ccccc2C1=O	104301937	HTZDFEWGQAPOFD-NAZCMORZSA-N	426.428	1.683	30	40	IDEB	
N/C(=N\N=C\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(C(=O)O)cc2)C1=O	3014659	BFJZKGUURAWRPN-QPCOYWRUSA-N	440.437	1.827	30	40	IDEB	
N#Cc1ccc(CN2CCN(C(=O)CN3C(=O)N[C@]4(CCc5ccccc54)C3=O)CC2)cc1	12868857	SRPYUVGJNZLLAB-VWLOTQADSA-N	443.507	1.596	30	40	IDEB	
N#Cc1c(N2CCN(C(=O)C(=O)NCCO)CC2)nc(-c2ccccc2)c2c1CCCC2	20647617	NHNPLHORPOVKIW-UHFFFAOYSA-N	433.512	1.256	30	40	IDEB	
C=C(C)CN1CCN(C(=O)Cn2nc3n(c2=O)C(=O)N(c2ccc(Cl)cc2)C3)CC1	1547201017	HXMBNQYFNWDTCO-UHFFFAOYSA-N	430.896	1.407	30	40	IDEB	
COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(=O)[nH]c(=O)c32)ccc1OCC(=O)O	12867784	GQSSXLYPQGITGZ-INIZCTEOSA-N	441.440	1.736	30	40	IDEB	
N#Cc1ccc(OC[C@@H](O)CN2CCN(S(=O)(=O)c3ccccc3Cl)CC2)cc1	12917992	ZOJJNNXCUPVPNN-KRWDZBQOSA-N	435.933	1.958	30	40	IDEB	
CCc1c(C)sc(NC(=O)[C@H]2C[C@H](c3cn(C)nc3C)NS(=O)(=O)N2C)c1C#N	57730621	MVCVLXGCFDHOTB-HZPDHXFCSA-N	436.563	1.751	30	40	IDEB	
COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC3=C2C(=O)CC(C)(C)C3)c2ccccc21	4110969	ONYJINBQOXJSJX-QHCPKHFHSA-N	440.452	1.461	30	40	IDEB	biogenic
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	9446699	LFWNPCGDURULSC-NKCPDTNGSA-N	434.923	1.605	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9449375	JUTZGAXGVOZWTM-MMYRVIJDSA-N	428.507	1.720	30	40	IDEB	
Cc1cc(/C=N/NC2=N[C@@H]3[C@H](N2)C(=O)N(C)C(=O)N3C)c(C)n1-c1ccc(Cl)cc1	20507302	WMAHGUSRWFZKOM-UIPCJRQQSA-N	427.896	1.849	30	40	IDEB	
COc1cccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1O	13785348	MMZDCFFSLNEYJG-FSJBWODESA-N	434.456	1.642	30	40	IDEB	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	299888772	WXAWNCDYPXVODT-OSKMNGBNSA-N	435.517	1.670	30	40	IDEB	
CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1	13022919	YMDDTGJRDQFFLX-UHFFFAOYSA-N	440.525	1.730	30	40	IDEB	
C=CCN1C(=O)[C@H]2[C@@H](C(=O)NC3CCCC3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	35313236	MXEJBYRBGNZQEX-UEHPKLIBSA-N	427.545	1.831	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@H]1c1cccnc1	102735185	JLYGBSXVHOLJSH-LFVOPCPISA-N	436.468	1.900	30	40	IDEB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NO	3775648	FAGYGQYGBIUTAJ-SZMVWBNQSA-N	448.520	1.329	30	40	IDEB	in-vitro
CCOC(=O)c1nc[nH]c1NN=C(C(=O)NCc1ccccc1)C(=O)NCc1ccccc1	8694876	XADVHERUHLRSBW-UHFFFAOYSA-N	448.483	1.987	30	40	IDEB	
C=CCn1c(CN2CCOCC2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1	19201516	BTAWZAXTHGMUMZ-UHFFFAOYSA-N	442.589	1.737	30	40	IDEB	
COC(=O)c1ccc([C@H]2/C(=C(\O)c3cnc(C)nc3C)C(=O)C(=O)N2CCN(C)C)cc1	102741471	MYYFUHLVUHFLJT-WOOAAIBNSA-N	438.484	1.863	30	40	IDEB	
C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	223041425	KQWUUGQFAWJYMR-OAQYLSRUSA-N	443.569	1.820	30	40	IDEB	
CN(C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1)C1CN(c2nccnc2C#N)C1	1775972873	ZPSWLSPQSMRLKS-UHFFFAOYSA-N	426.502	1.094	30	40	IDEB	
C=C(C)CN(CC)C(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	32738664	QXKLLFDQFPBCKT-UHFFFAOYSA-N	426.491	1.094	30	40	IDEB	
Cc1ccc(S(=O)(=O)N/N=C2/C[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]3CO[C@H]2O3)cc1	109065988	HNBAANRXJPVKLZ-HUSDACEQSA-N	441.465	1.439	30	40	IDEB	
C=CCn1c(SCC(=O)NN2C(=O)NC3(CCCCC3)C2=O)nnc1-c1cccnc1	9314683	LMLZMKHVDSKUMS-UHFFFAOYSA-N	441.517	1.904	30	40	IDEB	
CC[C@]1(C)NC(=O)N(/N=C/c2ccc(OCC(=O)N3C[C@@H](C)O[C@H](C)C3)c(OC)c2)C1=O	9630865	VBNUXALUIVGHBM-LGEGZGLWSA-N	446.504	1.764	30	40	IDEB	
C=CCn1c(C)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1	40159096	GUQRCQUKWCENBE-UHFFFAOYSA-N	437.547	1.524	30	40	IDEB	
CCOC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(N)(=O)=O)ccc21	100877481	APYMFHFIECLSTJ-QOCHGBHMSA-N	444.494	1.526	30	40	IDEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)N[C@@H]3CCCC[C@H]3C)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC(C)(C)C	229999068	AJBSKPXAYYUJSZ-VXDHNCIRSA-N	429.561	1.933	30	40	IDEB	
COc1cc(OC)c(N2/C(=N/C(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	9449244	OGBSYQNTYGXYJC-MTTMBLFESA-N	429.907	1.872	30	40	IDEB	
CCOC(=O)c1c[nH]nc1S(=O)(=O)/N=C(\O)c1ccc(I)cc1	40156571	SZQLWXAHNCSMMF-UHFFFAOYSA-N	449.226	1.885	30	40	IDEB	
C=CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)[C@@H]1CCS(=O)(=O)C1	40158037	DKIISGQDRDCEHI-DOTOQJQBSA-N	444.550	1.428	30	40	IDEB	
CNC(=O)[C@H]1CN(CC#CCN2C[C@H](C(=O)NC)Oc3ccccc32)c2ccccc2O1	556497734	MAPVCQLGZIJDBA-FGZHOGPDSA-N	434.496	1.017	30	40	IDEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCC[C@@H]3c3ccc4c(c3)OCCCO4)c1=O)CCC2	9222754	RMBPLNYTUUBRID-QGZVFWFLSA-N	436.468	1.353	30	40	IDEB	
CCCCn1c(N)c(N(CCC)C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c(=O)[nH]c1=O	20005300	VLKBTKFXLNTEJP-UHFFFAOYSA-N	442.520	1.472	30	40	IDEB	
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)c(O)c1	20309531	MHJVXZIIFXWDBI-HXUWFJFHSA-N	439.468	1.706	30	40	IDEB	
O=[N+]([O-])c1ccc(Cl)c(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	13133449	ZTQBTAJDFFMYKI-NDENLUEZSA-N	448.871	1.552	30	40	IDEB	
COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)c1C	102526066	CQCBQFUWQODDPG-CQGUWYRNSA-N	426.473	1.796	30	40	IDEB	
Cc1nc(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)s1	102926370	GJXKWWHMIWMHCJ-GROYHEBESA-N	428.514	1.909	30	40	IDEB	
O=C(O)CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315365	JUTZGAXGVOZWTM-MYDZZUQKSA-N	428.507	1.720	30	40	IDEB	
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cc1	3424287	IUZXOUMCYZMURG-UHFFFAOYSA-N	448.526	1.212	30	40	IDEB	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2COS(=O)(=O)c1ccc([N+](=O)[O-])cc1	8861248	UKCMSQOXSADUBO-LYYZXLFJSA-N	445.446	1.697	30	40	IDEB	
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3c(C)n(C)n(-c4ccccc4)c3=O)c(=O)n2c1	16752161	IWTWIQKXUKGDMX-UHFFFAOYSA-N	438.447	1.977	30	40	IDEB	
N#Cc1c(-c2ccc(Cl)cc2)c2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCC2	5956386	AAFKCAQQVXSMPT-FKICDVMDSA-N	448.928	1.871	30	40	IDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	9446701	LFWNPCGDURULSC-BAPHUIKESA-N	434.923	1.605	30	40	IDEB	
CCCC(=O)N1CCCC[C@H]1C(=O)NCC#CCNC(=O)[C@H]1CCCCN1C(=O)CCC	96011760	PULAIFGTNWVBGF-BGYRXZFFSA-N	446.592	1.585	30	40	IDEB	
C=CCSc1nnc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(C)(=O)=O)s1	225533464	FQRJXXBEMKQQNZ-UHFFFAOYSA-N	442.544	1.992	30	40	IDEB	
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(O)cc2O)cc1)N1CCOCC1	3259094	YSBVDGZJOOMTSR-XDHOZWIPSA-N	436.515	1.439	30	40	IDEB	
N#Cc1ccsc1NC(=O)CCN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1	25405494	AKPWCIAJVFBGOA-GOSISDBHSA-N	426.498	1.933	30	40	IDEB	
CNS(=O)(=O)c1cccc(NC(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)c1	58198298	GMGUNFVXSCZQCF-UHFFFAOYSA-N	430.490	1.686	30	40	IDEB	
O=[N+]([O-])c1ccccc1/C=C/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	1885015	LZUOZPUHUVLPIK-JAZWXOFISA-N	440.464	1.564	30	40	IDEB	
CC(=O)Nc1ccc(/C(C)=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	9296505	JVOGUBLNMCVVIU-CVKSISIWSA-N	440.508	1.339	30	40	IDEB	
CCn1cc(C#N)c(=O)n(CC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c1=O	10855451	UJXVKSJRVDNBIT-HXUWFJFHSA-N	426.473	1.576	30	40	IDEB	
COc1ccc(S(=O)(=O)N2CC(NC(=O)/C=C/c3ccc(OCC#N)cc3)C2)cc1	95444638	BSMPSPUWHAXGAK-NYYWCZLTSA-N	427.482	1.800	30	40	IDEB	
N/N=C(\C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C1=Nc2cc([N+](=O)[O-])ccc2NC1)[N+](=O)[O-]	102954069	OKYDGPDUSKMDPZ-GRVPHDJPSA-N	442.348	1.600	30	40	IDEB	
C=CCN1C(=O)NC(=O)/C(=C\c2cc(I)c(OC)c(OC)c2)C1=O	9233432	VERVHWBOUGAPIA-UXBLZVDNSA-N	442.209	1.956	30	40	IDEB	
COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1C[C@@H]2CN(c3ccc(C#N)cn3)C[C@H]2C1	1888928786	CJHMSGGBKIQWIQ-ROUUACIJSA-N	442.479	1.716	30	40	IDEB	
C=CCNC(=S)Nc1ccc2c(c1)CC1(C(=O)N(C)C(=O)N(C)C1=O)[C@@H]1CCCN21	9129320	QQHACBRTEWALOZ-INIZCTEOSA-N	427.530	1.721	30	40	IDEB	
COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	13555110	UEKNSWRPECIZKE-PDXPXHEVSA-N	437.312	1.836	30	40	IDEB	
CS(=O)(=O)NCCc1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)s1	14198161	RAHUWBGYRQBFOS-UHFFFAOYSA-N	432.571	1.669	30	40	IDEB	
CCOC(=O)CN1C(=O)[C@]2(C(C(C)=O)=C(C)OC(N)=C2C(=O)OCC)c2ccccc21	989400	FWVFZJKFGAVLMQ-QFIPXVFZSA-N	428.441	1.461	30	40	IDEB	
COCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S	2254973	XYFDFTCCQMRZQB-GDNBJRDFSA-N	434.543	1.250	30	40	IDEB	
Cc1ncc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)c(C)n1	102736914	DHFNUUOXKPTKMR-WOOAAIBNSA-N	426.473	1.830	30	40	IDEB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)NO	196137978	FAGYGQYGBIUTAJ-NJAFHUGGSA-N	448.520	1.329	30	40	IDEB	
Cn1c(=O)c2c(SCC(=O)NC3(C#N)CCCC3)nc(C(C)(C)C)nc2n(C)c1=O	13014214	WPPOLCRCKGRWHV-UHFFFAOYSA-N	430.534	1.369	30	40	IDEB	
O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	13372216	FAJRVLBSDPFARW-YPKPFQOOSA-N	430.423	1.866	30	40	IDEB	
O=C1NC(=O)/C(=N/c2cccc3c(O)nnc(O)c23)[C@H](c2nc3ccccc3s2)C1=O	104277578	WIDJFCRTFAJYBM-NONDHBLVSA-N	433.405	1.733	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCc3ccc(OC)c(OC)c3)cc2C1=O	3567725	SBGWTOKKKBMBPP-UHFFFAOYSA-N	438.436	1.959	30	40	IDEB	
COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	9446704	LFWNPCGDURULSC-QAEZCTJWSA-N	434.923	1.605	30	40	IDEB	
Cc1ccc(C)c(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@@]3(O)c3ccccc32)c1	13149259	CTCHMVMGMDXOJI-PJJVEECESA-N	428.510	1.849	30	40	IDEB	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)Nc3ccc(C#N)cc3)C2)CC1	79053259	NBJUDFJIZDZKSL-UHFFFAOYSA-N	449.533	1.657	30	40	IDEB	
O=C(Cn1cc(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc21)N1CCOCC1	409356876	OLPVYJHMBACFHY-UHFFFAOYSA-N	431.452	1.798	30	40	IDEB	
COc1ccc(C(=O)NCc2nnc(SCC(=O)NO)n2-c2cccc(F)c2)cc1	9829540	YEAHMGXFSJIQGA-UHFFFAOYSA-N	431.449	1.943	30	40	IDEB	
COC(=O)C1=C(C(=O)c2cccs2)[C@@H](c2ccc(C(=O)OC)cc2)n2nnnc2N1	10232429	YGXOMNUJTLXKTA-OAHLLOKOSA-N	425.426	1.846	30	40	IDEB	
CC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(I)c1	11907188	QLSVAKOZFOTQMK-SWLSLZBESA-N	436.296	1.913	30	40	IDEB	
C#CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1	13287652	CVIUYYYPERVIFG-CHWSQXEVSA-N	428.894	1.044	30	40	IDEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2CCO	17719548	INGKAJAMJPKWNA-ICTHRGNNSA-N	433.266	1.249	30	40	IDEB	
O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1cccc2nsnc12	40387453	VCVNSZPSOKAGGD-UHFFFAOYSA-N	432.487	1.075	30	40	IDEB	
CN(C)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)oc(=O)n3C)[C@@H]1c1cccnc1	102735182	JLYGBSXVHOLJSH-WOOAAIBNSA-N	436.468	1.900	30	40	IDEB	
COc1ccc(CCN2/C(=N/C(=O)CCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	8686102	BDHNMUGIIQKEOJ-VVWDJWGFSA-N	426.516	1.200	30	40	IDEB	
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(OCC(N)=O)cc2)o1	16735254	BSQPDERGGIOAFT-FQEVSTJZSA-N	441.484	1.982	30	40	IDEB	
COC(=O)Cn1/c(=N/C(=O)c2ccc(C#N)cc2)sc2cc(S(N)(=O)=O)ccc21	100876650	QGOCDXDHKROPCS-UZYVYHOESA-N	430.467	1.136	30	40	IDEB	
Cc1cc(NC(=O)CO/N=C(\N)CC(=O)N2CCO[C@@H](C)C2)ccc1Br	89587485	VWEWXPFHZBOUIF-LBPRGKRZSA-N	427.299	1.622	30	40	IDEB	
Cc1sc2nc(CN3CCN(CC(=O)NC4(C#N)CCCC4)CC3)[nH]c(=O)c2c1C	22247490	ASXBGXINCYCZMN-UHFFFAOYSA-N	428.562	1.672	30	40	IDEB	
Cn1c(=O)c2c(nc(N/N=C(\C(=O)O)c3ccccc3)n2CCc2ccccc2)n(C)c1=O	32937916	ILEOUCYZPIADSD-UQQQWYQISA-N	446.467	1.577	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(N)=O)C(=O)O)ccc3C2=O)c1	8995542	LPPVWOWMDWYMQC-SHZLZMIXSA-N	440.408	1.135	30	40	IDEB	biogenic
N#Cc1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)cc1	34859819	HPSKRFITLTWKMV-UHFFFAOYSA-N	429.458	1.411	30	40	IDEB	
CCCS(=O)(=O)N1CCC(C(=O)N2CCN(c3oc(C4CC4)nc3C#N)CC2)CC1	48311262	NTPWQGSIELWVCC-UHFFFAOYSA-N	435.550	1.524	30	40	IDEB	
C=CCn1c(=O)/c(=C2/SC(C)=C(C)N2CC)s/c1=C1/C(=O)N(CC)C(=S)N1C	102154489	LHGFMGXNMYBMHU-JTFWXBGUSA-N	436.628	1.669	30	40	IDEB	
Cc1nc2ccccn2c1/C(O)=C1\C(=O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	102506195	LXOWYNDEOOISHQ-OBVHCKHUSA-N	447.495	1.792	30	40	IDEB	
COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c1	12883139	XQULUMHMUYSFDM-SWPSSXATSA-N	427.409	1.640	30	40	IDEB	biogenic
C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(C(=O)Nc3ccc(OC)cc3)cc2)C1=O	12972664	AXILCKWRWKLBGA-UHFFFAOYSA-N	436.424	1.863	30	40	IDEB	
C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O	14244125	ZPEYCIOAXPCFRJ-ZFWWWQNUSA-N	448.497	1.050	30	40	IDEB	
O=S(=O)(O)c1ccc(O)c(/C=N/CC/N=C/c2cc(S(=O)(=O)O)ccc2O)c1	39715710	DGXBATIUPOGBES-BEQMOXJMSA-N	428.444	1.129	30	40	IDEB	
C[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	57364649	NULCVORTUUGBRT-HNNXBMFYSA-N	443.485	1.800	30	40	IDEB	
O=C1C(=O)N(Cc2ccccc2)[C@]23C1=C(c1ccccc1)O[C@]2(O)c1ccccc1C3(O)O	3627350	QYXKKWIIRIZBET-AZGAKELHSA-N	441.439	1.775	30	40	IDEB	
C=CCn1c(C)nnc1SCC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1OC	9119844	JYUUDOQPEINHHL-UHFFFAOYSA-N	425.536	1.762	30	40	IDEB	
Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccco1	13720143	LBKISHJUPJCLLG-LJQANCHMSA-N	428.489	1.931	30	40	IDEB	
CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cc(C(N)=O)n(C)c1	23057985	NZAMSPDXEBRUMY-UHFFFAOYSA-N	428.264	1.925	30	40	IDEB	
C=C(C)CN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2ccccc2O3)CC1	72326690	UDWKADNBXKLLFW-HOYKHHGWSA-N	440.544	1.626	30	40	IDEB	
NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	3318360	AOHQZYXPOFUJQM-UHFFFAOYSA-N	426.498	1.328	30	40	IDEB	
C[C@@H]1CCCC[C@@]12NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(C#N)cc3)CC1)C2=O	23717854	LMUHFLUTJBNZJI-IIBYNOLFSA-N	445.545	1.323	30	40	IDEB	
O=C(/C(=C(/S)NCCN1CCOCC1)[n+]1ccccc1)c1ccc2c(c1)OCCO2	25286788	VYGPVVPAONXMAU-UHFFFAOYSA-O	428.534	1.606	30	40	IDEB	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCC(=O)OCC	59139966	NRYGQGMPOXHQKV-UHFFFAOYSA-N	432.498	1.964	30	40	IDEB	
CNS(=O)(=O)c1ccc(/C=C/C(O)=N/S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	78517669	IOQXCTVPUZLWFN-LFYBBSHMSA-N	437.499	1.912	30	40	IDEB	
Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1CC(=O)N1CCOCC1	409407131	LAWFYOLRBNAYFE-BSWISCRUSA-N	446.507	1.950	30	40	IDEB	
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCC(C(N)=O)CC3)o2)cc1	12421047	YQLAJVNZPQQNOD-UHFFFAOYSA-N	431.518	1.945	30	40	IDEB	
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	1569985887	JBVVDXJXIDYDMF-FLVBXGSJSA-N	446.540	1.688	30	40	IDEB