smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C	199196506	DRKMHDAKULCOKQ-NZEZWHPISA-N	442.424	0.558	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2C[C@@H](O)COc1ccccc1	9192843	QMXYJBFAMZGUCZ-QHBIDGPYSA-N	435.444	0.704	30	40	ICEB	
O=C1C(CC=C(Cl)Cl)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc21	5640786	RRUZUBSQSRFDQC-MGYSMYSOSA-N	445.251	0.845	30	40	ICEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326449	DIQVVKSDMGFTJU-KSFYIVLOSA-N	426.521	0.664	30	40	ICEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312648	MINFOBFASXODIY-LDCPQAAESA-N	444.487	0.406	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315382	MPHNPFRSJBMIFD-OTSFIGDKSA-N	430.479	0.566	30	40	ICEB	
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@](C)(O)[C@H]3C[C@@H]12	35051264	OFVLGDICTFRJMM-KXHVZFICSA-N	444.440	0.836	30	40	ICEB	biogenic,world
CN(C)C(=O)[C@@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)O1	96144833	YBOUBWVWBRXPJI-KRWDZBQOSA-N	429.502	0.922	30	40	ICEB	
C=CCN1C(=O)[C@@]2(C(C(=O)OC)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2ccccc21	1321224	IYSOSUUIABSQTJ-QFIPXVFZSA-N	442.424	0.821	30	40	ICEB	
C=CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	8740528	IBZXNBLIWOXDRM-VAKJBMMYSA-N	441.448	0.031	30	40	ICEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48253233	KDOGMDWHIWZOMP-OALUTQOASA-N	432.546	0.484	30	40	ICEB	
CC/C=C\[C@H](OC)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	28968749	BSXLPZRKEPWAAT-CHZVKGAWSA-N	445.468	0.657	30	40	ICEB	
CCOC(=O)[C@H](C)NC(=O)c1ccc(NC(=O)C(=O)Nc2cc(C)n(CCC#N)n2)cc1	565922739	JYJLQUDDHNHXPA-AWEZNQCLSA-N	440.460	1.364	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	253388396	RLYPFWBODVDUHT-XBMOCOPXSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
CNc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(C#N)c2)cc1[N+](=O)[O-]	9506987	MDFCQADRJCYAJQ-UHFFFAOYSA-N	447.429	0.968	30	40	ICEB	
N#Cc1c(CCCNC(=O)[C@@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)n[nH]c1N	9156710	DKHVAVZNGNFIKH-HNNXBMFYSA-N	427.490	0.526	30	40	ICEB	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H](O)[C@H]4O[C@]34C)[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	104155736	CENDVHAKXFHGQA-LMIPTMPDSA-N	434.441	0.443	30	40	ICEB	
O=C(CN1CCN(c2ncccn2)CC1)Nc1cccc(S(=O)(=O)/N=C2\CCCN2)c1	16483424	YGKSWVGWKLHWNI-UHFFFAOYSA-N	443.533	0.708	30	40	ICEB	
N#CC1(C(=O)OCC(=O)N2CCN(C(=O)COC(=O)C3(C#N)CCCC3)CC2)CCCC1	8824817	HOBSZUPYHCHFQM-UHFFFAOYSA-N	444.488	0.912	30	40	ICEB	
CNc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3C[C@@H]1C2	198667471	AZXUDNJDZHNFIH-REXXEDAASA-N	443.456	0.006	30	40	ICEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12C(=O)N(CC(N)=O)c1ccccc12	2497132	ZXDXIRCEHKWLHJ-JOCHJYFZSA-N	441.440	0.523	30	40	ICEB	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C=O)CCCNC(=N)N	13683122	GDBQQVLCIARPGH-IKGGRYGDSA-N	426.562	0.015	30	40	ICEB	in-vivo
Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)c(C#N)c1C	19354984	UWVYJMPYDODHLO-UHFFFAOYSA-N	431.474	0.391	30	40	ICEB	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104062358	QXSOYPUOFNJBDA-UGYDUONOSA-N	438.476	0.162	30	40	ICEB	
CCO[S@@](=O)c1cccnc1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1	21988979	URJYLLNGWZHWIC-MHZLTWQESA-N	431.452	0.663	30	40	ICEB	
COc1cc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(Br)c1O	59488836	FGELUUIXLVARKJ-CNHKJKLMSA-N	437.254	0.893	30	40	ICEB	
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1	8725334	VCPIZEXVYCHHEY-KRWDZBQOSA-N	432.506	0.774	30	40	ICEB	
COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32501448	LIBZGSREACJJLZ-PSEQUABUSA-N	442.515	0.436	30	40	ICEB	
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCNC(=O)c1cccc(C#N)c1	12944559	QXWJMCUJXFQUGM-UHFFFAOYSA-N	445.501	0.077	30	40	ICEB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O	36384666	RDJWORISUBJUPO-IBGZPJMESA-N	433.490	0.816	30	40	ICEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c1=O)CCCCC2	9446115	GFCYGLNFQLMJCS-UHFFFAOYSA-N	425.445	0.186	30	40	ICEB	
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575423667	PQNQQABLVHCJBI-IYBDPMFKSA-N	434.584	0.325	30	40	ICEB	
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	9464796	ZCDJKODWYZTAAU-LJQANCHMSA-N	439.490	0.724	30	40	ICEB	
CC(C)OC[C@H](O)Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	9144880	NZXVQXQETDVZRY-AVVUEXNVSA-N	445.436	0.563	30	40	ICEB	
Cc1cc(C)n2nc(CCCNC(=O)c3cnc4c(c3)c(=O)n(C)c(=O)n4C)c(C#N)c2n1	40088493	IEPGIPFIOWGFQD-UHFFFAOYSA-N	446.471	0.526	30	40	ICEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12C(=O)N(CC(=O)OC)c1ccccc12	2482371	HPGPXQICAJLVGV-QFIPXVFZSA-N	442.424	0.821	30	40	ICEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=N/NC(=S)NN)[C@H]1SC(=S)N=C1O	17213192	DIFVXQFVTKOSRM-SEYNJHBTSA-N	427.493	0.892	30	40	ICEB	
O=C(N=C(NOC(=O)C(F)(F)F)c1nonc1NC(=O)C(F)(F)F)C(F)(F)F	408972808	FWLXOTGRGUGRKE-UHFFFAOYSA-N	431.127	1.016	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	9242975	ZRIHAYQPBLIOFX-YPBRSNMLSA-N	426.472	0.877	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@H](O)c1ccccc1	9292647	CWROLKNGJJNUDU-HNNXBMFYSA-N	445.439	0.925	30	40	ICEB	
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	35362589	CCPGLJLCRRSXTL-UHFFFAOYSA-N	433.490	0.960	30	40	ICEB	
CC(=O)N[C@H]1[C@H](Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)O[C@H](CO)[C@@H](O)[C@@H]1O	62001290	HKKSSKGBBKKMNU-WTJUINSKSA-N	427.453	0.905	30	40	ICEB	biogenic
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N	12861853	QVKPLQHPARGLEL-KBPBESRZSA-N	425.532	0.842	30	40	ICEB	
CCO[S@](=O)c1cccnc1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1	21988981	URJYLLNGWZHWIC-HHHXNRCGSA-N	431.452	0.663	30	40	ICEB	
O=S1(=O)C[C@@H](OS(=O)(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccccc2)C1	2208925	CXJFKXKGNJXNJE-IYBDPMFKSA-N	432.497	0.963	30	40	ICEB	
COCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	9240851	YPNSDENKMUIIGJ-QGMBQPNBSA-N	437.254	0.984	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316445	WHIAFBWHLPVKTQ-SDZGGDSUSA-N	442.471	0.114	30	40	ICEB	
c1ccc(B2OC[C@H]([C@@H]3OB(c4ccccc4)O[C@@H]4COB(c5ccccc5)O[C@@H]34)O2)cc1	254075228	FBFPLFGAIISYPJ-YCAMKHIRSA-N	439.878	0.787	30	40	ICEB	
COc1cc(C(=O)NCC(=O)N(CCC#N)CCN2CCOCC2)cc(OC)c1OC	72311449	FYIDYCCRBSKSDO-UHFFFAOYSA-N	434.493	0.517	30	40	ICEB	
COc1ccc(/C(N)=N/OCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)cn1	58305705	AWGBPUXATLMEDS-UHFFFAOYSA-N	449.489	0.387	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317956	VQOZSCVEPGPGMB-SCTZSISDSA-N	428.444	0.118	30	40	ICEB	
C=CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	8740529	IBZXNBLIWOXDRM-NCABFOKASA-N	441.448	0.031	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	104199158	XUMWIQSSHLAZBI-LXBIIKHCSA-N	434.441	0.753	30	40	ICEB	
C=CCNC(=O)NC(=O)COC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl	9510203	ALWYKURBOIRNOA-UHFFFAOYSA-N	445.259	0.394	30	40	ICEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)[C@H]3CCS(=O)(=O)C3)cc2C1=O	14164871	AOBHWOPMIYKNDV-AWEZNQCLSA-N	434.470	0.661	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316446	WHIAFBWHLPVKTQ-FURHPPOOSA-N	442.471	0.114	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@]21CO1	253388397	RLYPFWBODVDUHT-YJYOSSEPSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@@H]1O	252448899	ONWZAILBZBASBJ-YNURICKISA-N	449.504	0.052	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)c2ccc(F)cc2)CC1	10215851	QYKQWSXGKACGIH-UHFFFAOYSA-N	430.461	0.960	30	40	ICEB	
C#CCNC(=O)[C@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	78976035	OZSAUPAUOVBCMS-HKUYNNGSSA-N	426.517	0.326	30	40	ICEB	
C=CCn1c(=O)/c(=C\c2ccc3c(c2)OCO3)s/c1=C(\C#N)C(=O)NCCCOC	96793328	XZYAKMMELXXFBY-ITJRQFMXSA-N	427.482	0.480	30	40	ICEB	
CCc1nc(N2CCN(C(=O)C(=O)NCCOC)CC2)c(C#N)c2c1COC(C)(C)C2	20649555	MKLSPHAITVZGCW-UHFFFAOYSA-N	429.521	0.778	30	40	ICEB	
C[C@@H](COC[C@H](COC[C@@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@H]1CO1)OC[C@@H]1CO1	263583980	HAZWONBCJXKAMF-KXUZYRSSSA-N	434.526	0.817	30	40	ICEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	101304416	DKYOHYADQZFNQF-LDCPQAAESA-N	444.487	0.406	30	40	ICEB	
C=CCn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)c(C)n23)n(C)c1=O	12289043	OVZBESJJBBVJPV-UHFFFAOYSA-N	428.474	0.589	30	40	ICEB	
O=C1C(CC=C(Cl)Cl)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	5640788	RRUZUBSQSRFDQC-QFFBLRJASA-N	445.251	0.845	30	40	ICEB	
C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@@H](C(=O)NCCOC)c1cccnc1	13512852	SKQQUBWIIURKRB-HXUWFJFHSA-N	446.529	0.878	30	40	ICEB	
O=C(O)CC/C(=N/Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)O	9140529	FWBZWXUKNAJGFQ-ATVHPVEESA-N	430.395	0.333	30	40	ICEB	
c1ccc(B2OC[C@@H]3OB(c4ccccc4)O[C@@H]([C@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1	254075226	FBFPLFGAIISYPJ-SBFWRKJZSA-N	439.878	0.787	30	40	ICEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	8970512	ZUMROTAQVRFEEU-CPHRPENTSA-N	443.508	0.721	30	40	ICEB	
COc1ccc([C@@H](C#N)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	72308162	XVBUWZXCTJPYDH-GOSISDBHSA-N	437.504	0.325	30	40	ICEB	
C#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	78976045	OZSAUPAUOVBCMS-MJGOQNOKSA-N	426.517	0.326	30	40	ICEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1=O	10855686	ZKMVONQJHRLJCM-UHFFFAOYSA-N	445.501	0.131	30	40	ICEB	
C=CCn1c(=O)/c(=C/c2ccc(C)s2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	25228482	FXIFLDRPGYIAPP-FEGWUIOZSA-N	444.582	0.417	30	40	ICEB	
[N-]=[N+]=Nc1ccc(CC(=O)c2c(O)cc(O)cc2O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	36372329	FADKHEQCFXVHAA-UVBQOVKKSA-N	447.400	0.644	30	40	ICEB	
COc1cc(/C=N/NC(=S)NC[C@@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	33045742	BBLSGKLIGBMUNC-BFTVFPACSA-N	436.534	0.910	30	40	ICEB	
O=C(NCCCNCCCNC(=O)c1ccc(/C=N/O)nc1)c1ccc(/C=N/O)nc1	8739272	XMDFFSRFGLIPRG-BMNRKXRESA-N	427.465	0.622	30	40	ICEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)CN(C)[C@@H]1CCS(=O)(=O)C1	82055733	CHOFNKACEHEUFW-OAHLLOKOSA-N	445.563	0.723	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	101315377	MPHNPFRSJBMIFD-JOUJLLDFSA-N	430.479	0.566	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315374	MPHNPFRSJBMIFD-OFGXNVERSA-N	430.479	0.566	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	100466380	ALTUWMIHRGZALH-VUUHLMDLSA-N	425.485	0.784	30	40	ICEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@H]1CS(=O)(=O)C[C@H]1O	19585885	FSAQGWITNDXBKC-NHCUHLMSSA-N	436.493	0.897	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	100466383	ALTUWMIHRGZALH-SUUIZWKSSA-N	425.485	0.784	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]1C2	102084773	CXCVEERYMJZMMM-XRFBYRFRSA-N	426.425	0.456	30	40	ICEB	biogenic
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)C1=O	100530614	HFKUFWILJTYGFJ-XSFVSMFZSA-N	447.458	0.500	30	40	ICEB	
C[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O	13010726	DGGKMUYCLATRPG-HXUWFJFHSA-N	441.469	0.991	30	40	ICEB	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1O	6906035	XYCSUHCWBVIYOT-FYJGNVAPSA-N	445.480	0.714	30	40	ICEB	
COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32501450	LIBZGSREACJJLZ-VVWDJWGFSA-N	442.515	0.436	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CC1	23077527	ZYGPHGBETIKXIN-UHFFFAOYSA-N	440.485	0.673	30	40	ICEB	
COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32501447	LIBZGSREACJJLZ-FXDIGPMBSA-N	442.515	0.436	30	40	ICEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5808721	XJNBFEOSRVOEOE-OZOVBHBASA-N	438.436	0.928	30	40	ICEB	
C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1ccc(Br)s1	13006283	ATEYEIHZMGRJDC-UHFFFAOYSA-N	432.321	0.000	30	40	ICEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1	48253231	KDOGMDWHIWZOMP-MOPGFXCFSA-N	432.546	0.484	30	40	ICEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2	12363715	UDMUIKXBVOJXJJ-HNNXBMFYSA-N	430.364	0.411	30	40	ICEB	
COc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCCc2[nH]nc(N)c2C#N)cc1	8725333	VCPIZEXVYCHHEY-QGZVFWFLSA-N	432.506	0.774	30	40	ICEB	
COc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC	2316309	HLIYBGCHJDHXTM-UHFFFAOYSA-N	437.503	0.793	30	40	ICEB	
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N	12861860	QVKPLQHPARGLEL-UONOGXRCSA-N	425.532	0.842	30	40	ICEB	
Nc1ncnc2c1nc(N/N=C/c1ccnc3ccccc13)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8918577	MXYYYAAHYYMFPZ-IMFQFPMYSA-N	436.432	0.014	30	40	ICEB	biogenic
CCOC(=O)C1=NO[C@H](Cc2c(/C=N/NC(N)=S)c3c(c(OC)c2OC)OCO3)C1	15085403	LEXUBVUHUKALCU-FUGUBPHRSA-N	438.462	0.850	30	40	ICEB	
C=CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	8740530	IBZXNBLIWOXDRM-NOLLGYRCSA-N	441.448	0.031	30	40	ICEB	
COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35	100366869	SQRIXNSYQKKNBG-UAPSIWQLSA-N	441.440	0.123	30	40	ICEB	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H](O)[C@H]4O[C@]34C)[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	104155734	CENDVHAKXFHGQA-FQDZIIGLSA-N	434.441	0.443	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	9242978	ZRIHAYQPBLIOFX-FCXKHPDRSA-N	426.472	0.877	30	40	ICEB	
CN(C1CN(c2nccnc2C#N)C1)S(=O)(=O)c1ccc(N2C(=O)CCC2=O)cc1	1775974003	VDFZIWQOXJQKHS-UHFFFAOYSA-N	426.458	0.511	30	40	ICEB	
C=CCn1c(=O)/c(=C/c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	13152726	MGCSHHLAOJGNEP-XXNLHLTISA-N	430.555	0.109	30	40	ICEB	
C=CCNC(=O)CN1CCN(C(=O)c2ccc(OC)c(I)n2)CC1	89466852	QQIDWDSIIYLUOD-UHFFFAOYSA-N	444.273	0.755	30	40	ICEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312649	MINFOBFASXODIY-ZQXLEQPTSA-N	444.487	0.406	30	40	ICEB	
C=CCN1C(=O)/C(=C\NC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S	20410716	OVRNIVRDIZVVTQ-RNQWEJQRSA-N	444.513	0.856	30	40	ICEB	biogenic
C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(N)=O)c1=O	9692721	YHQMFFHLAMKASR-UHFFFAOYSA-N	436.424	0.493	30	40	ICEB	
CCOc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc([N+](=O)[O-])c1OCC(N)=O	409404554	DRYDOKVMRJPYSN-MWDDYTRKSA-N	428.401	0.999	30	40	ICEB	
C=CCNC(=O)NC(=O)CSc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2o1	12769480	NXOZLJBIIUCMEH-UHFFFAOYSA-N	440.503	0.953	30	40	ICEB	
O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1ccc(I)cc1	100187837	SWWKKFVOQFEWOF-QMMMGPOBSA-N	425.156	0.378	30	40	ICEB	
c1ccc(B2O[C@H]3COB(c4ccccc4)O[C@H]3[C@H]([C@H]3COB(c4ccccc4)O3)O2)cc1	254075225	FBFPLFGAIISYPJ-QPXUXIHVSA-N	439.878	0.787	30	40	ICEB	
CCOC(=O)/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccc(Br)cc2)c1=O	2404854	XJIRHEYDTGXFEH-WWUVOSSJSA-N	436.287	0.425	30	40	ICEB	
CCOC(=O)[C@@](C#N)(Cc1ccccc1C[C@@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	4748192	SHPQGAMSKBKSPI-VXKWHMMOSA-N	442.472	0.695	30	40	ICEB	
C=CCn1c(=O)/c(=C\c2ccc(OC(F)F)cc2)s/c1=C(\C#N)C(=O)NCCOC	96793335	HXPLJMSJRFASSJ-JPKKTZJGSA-N	435.452	0.963	30	40	ICEB	
C#CCNC(=O)[C@H](C)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	78976022	OZSAUPAUOVBCMS-PKOBYXMFSA-N	426.517	0.326	30	40	ICEB	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C(O)=C([C@@H]1C[C@H](O)[C@@H](O)[C@H](C)O1)C3=O	604379903	MMUVZKKSMJKEMT-GHRUGENZSA-N	446.408	0.930	30	40	ICEB	biogenic,in-vitro
CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	9849168	KKBMLRBEVZTLIV-SCDDIDHTSA-N	430.465	0.371	30	40	ICEB	
C=CCN1C(=O)c2ccc(C(=O)N(C)c3c(N)n(CCCC)c(=O)[nH]c3=O)cc2C1=O	14122185	NCYNTZMMEVEMHR-UHFFFAOYSA-N	425.445	0.978	30	40	ICEB	
CN1/C(=C\C(=O)CN2CCN(C(=O)C(=O)N3CCOCC3)CC2)C(C)(C)c2ccccc21	9113336	HNKULXRDESOSCG-PGMHBOJBSA-N	440.544	0.870	30	40	ICEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13557214	MPHNPFRSJBMIFD-SGOHWPKCSA-N	430.479	0.566	30	40	ICEB	
CCOc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101309048	JLUDZYMXDLRTDA-AUVQNDJMSA-N	428.488	0.788	30	40	ICEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@@H]1O	19585883	FSAQGWITNDXBKC-SFTDATJTSA-N	436.493	0.897	30	40	ICEB	
N#Cc1ccc(CN2CCN(C(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	12790563	CROKYJNJAXPZGU-SFHVURJKSA-N	443.529	0.368	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317960	VQOZSCVEPGPGMB-OSQJCFGUSA-N	428.444	0.118	30	40	ICEB	
CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32502742	BPOZVMWJJCLVHB-NERIXLHVSA-N	427.504	0.455	30	40	ICEB	
N#Cc1ccc(CN2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)cc1	22918458	ROYWUAMUPVQVDC-UHFFFAOYSA-N	441.557	0.682	30	40	ICEB	
C=CCNC(=O)C(=O)NCC(=O)Nc1cc(S(=O)(=O)N(CC)CC)ccc1OC	9739772	CYMBEQVOZRSLPV-UHFFFAOYSA-N	426.495	0.083	30	40	ICEB	
CC(=O)OC[C@@H]1O[C@@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169747587	VFQCKFYZNFYLJD-NTZUZEMLSA-N	428.510	0.993	30	40	ICEB	
CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1	1889206528	SQKIQYCWGXDRBY-UHFFFAOYSA-N	449.573	0.878	30	40	ICEB	
CN1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCN(C(=O)c4ccco4)CC3)c(C#N)c21	25436617	LBYQQYBSGMYDEG-UHFFFAOYSA-N	432.444	0.740	30	40	ICEB	
CCCOc1ccccc1/C=N/Nc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8986584	SSSPWAWBWMVYGZ-CJCIBBIBSA-N	443.464	0.255	30	40	ICEB	
CC(=O)c1cc(C#N)c(SCC(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)nc1C	24834542	QOTAUVIIXKQLKT-MRXNPFEDSA-N	436.559	0.888	30	40	ICEB	
C=CCOC[C@H](O)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	9849179	UUESRFWLLCHIPE-BRABVMKYSA-N	426.477	0.833	30	40	ICEB	
CCN1C(=O)C(=NNc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)N(CC)C1=O	103464447	HYBCKBAPEXTOQF-UHFFFAOYSA-N	437.478	0.306	30	40	ICEB	
N#Cc1c(N(CCO)CCO)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1	25515747	XWFGKTKKMRNSRI-UHFFFAOYSA-N	439.501	0.608	30	40	ICEB	
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=S)NC3=O)cc2)n1	12487185	LZQNIFOHEIPNDS-UHFFFAOYSA-N	433.475	0.193	30	40	ICEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)[C@@H]2CCS(=O)(=O)C2)c1=O	23103838	SOEQIVKUSXZPPV-QGZVFWFLSA-N	428.470	0.437	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]1C2	198633926	KTTKGQINVKPHLY-DOCRCCHOSA-N	426.425	0.456	30	40	ICEB	
C=CCN1C(=O)[C@]2(C(C(=O)OC)=C(N)OC(CC(=O)OC)=C2C(=O)OC)c2ccccc21	1321223	IYSOSUUIABSQTJ-JOCHJYFZSA-N	442.424	0.821	30	40	ICEB	
CC(=O)N1CCN(CC#CCOC2CCN(c3c(C)c(C)nc4ncnn34)CC2)CC1	1889141303	MLUCJOUIHVKRPA-UHFFFAOYSA-N	425.537	0.894	30	40	ICEB	
COc1ccc(S(=O)(=O)N/N=C/c2c(N3CCOCC3)nc3ccccn3c2=O)cc1	1481413	KRGCOQCUSHXSND-KGENOOAVSA-N	443.485	0.852	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	9123836	CUAHDSCRCWWZFP-UOXMJMQQSA-N	426.472	0.924	30	40	ICEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N(CC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O	9283548	AOBHWOPMIYKNDV-CQSZACIVSA-N	434.470	0.661	30	40	ICEB	
N#Cc1ccc(C(=O)OCC(=O)NCCNC(=O)COC(=O)c2ccc(C#N)cc2)cc1	10807710	CZROPODWDLAACP-UHFFFAOYSA-N	434.408	0.676	30	40	ICEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@@H]3CCS(=O)(=O)C3)nnc12	9616588	UZHPXPALTWIXEJ-GFCCVEGCSA-N	433.515	0.626	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	9242976	ZRIHAYQPBLIOFX-UOXMJMQQSA-N	426.472	0.877	30	40	ICEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2c3ccccc3NC(=O)C2(C)C)c1=O	8753942	JQNZTSGXIQTNQT-UHFFFAOYSA-N	425.445	0.308	30	40	ICEB	
COc1ccc(CN2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101318381	BRUYXHWERVNLAA-NIQMNWOISA-N	428.488	0.393	30	40	ICEB	
Nc1ncnc2c1nc(N/N=C\c1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	8964926	AAMFNUBZOVLAEY-IVAPCKBISA-N	436.432	0.014	30	40	ICEB	
Cc1c(S(=O)(=O)NC[C@]2(c3nccn3C)NC(=O)NC2=O)sc2ccc(C#N)cc12	1615587523	GWRPANRFJUVNFI-GOSISDBHSA-N	444.498	0.828	30	40	ICEB	
C=CCNC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F	13101266	FFTOAGZNWRJLPW-UHFFFAOYSA-N	429.426	0.015	30	40	ICEB	
CCS(=O)(=O)N1CCC(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)CC1	12927286	LGVRAFPASNEBGZ-UHFFFAOYSA-N	428.536	0.422	30	40	ICEB	
COc1ccc(-c2c(C#N)c(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	5540470	POBZZJDAVXKLIA-AUIAMIIESA-N	444.469	0.191	30	40	ICEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN[C@@H]3CCS(=O)(=O)C3)CCCCC2)cn1	12219583	NLUYGGQJSNHPRE-GOSISDBHSA-N	432.546	0.987	30	40	ICEB	
COc1cc(/C=C2/Oc3cc(O)ccc3C2=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	85880038	JSHCIPDYXUVMEC-GXYRGBOOSA-N	446.408	0.196	30	40	ICEB	biogenic
CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	8970510	ZUMROTAQVRFEEU-YJCKXXIQSA-N	443.508	0.721	30	40	ICEB	
CCOC(=O)/C=c1\s/c(=C/c2ccc(C#N)cc2)c(=O)n1CC(=O)NCc1ccco1	13135764	UOAWINFZDMNICQ-KNFYMXGFSA-N	437.477	0.863	30	40	ICEB	
c1ccc(B2OC[C@H]3OB(c4ccccc4)O[C@@H]([C@H]4COB(c5ccccc5)O4)[C@H]3O2)cc1	195516545	FBFPLFGAIISYPJ-LWSSLDFYSA-N	439.878	0.787	30	40	ICEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@H]23)cc1	5066630	LJLCVUZMQYFZSY-SCFUHWHPSA-N	431.430	0.773	30	40	ICEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1	12922150	YBMRDBFHFMMFRL-SJORKVTESA-N	447.488	0.333	30	40	ICEB	
O=C1C(Br)=C(N2CCN(CCOCCO)CC2)C(=O)c2c(O)ccc(O)c21	31853168	UTAMCDLXCKYXOH-UHFFFAOYSA-N	441.278	0.710	30	40	ICEB	
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)ccc1OCC(=O)N1CCOCC1	33045744	BBLSGKLIGBMUNC-LTNVFZTJSA-N	436.534	0.910	30	40	ICEB	
CC(C)c1nc(N2CCN(C(=O)C(=O)NCCO)CC2)c(C#N)c2c1COC(C)(C)C2	20646810	CCPGXHSOXZQWJO-UHFFFAOYSA-N	429.521	0.685	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	199410828	DRKMHDAKULCOKQ-VQUGOPFGSA-N	442.424	0.558	30	40	ICEB	biogenic
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9510855	MPHNPFRSJBMIFD-ORQRPPJRSA-N	430.479	0.566	30	40	ICEB	
CCCn1c(=O)/c(=C\c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	12684801	KBVJJFSGMLDABM-ZOUWJBNWSA-N	432.571	0.333	30	40	ICEB	
C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)[C@H](C(=O)NCCOC)c1cccnc1	13512849	SKQQUBWIIURKRB-FQEVSTJZSA-N	446.529	0.878	30	40	ICEB	
O=C(O)COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	9510852	MPHNPFRSJBMIFD-BAEHRGANSA-N	430.479	0.566	30	40	ICEB	
CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N	4556707	BFUKWVVFVGUARP-ULQDDVLXSA-N	440.589	0.405	30	40	ICEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)CC1	16175941	GULDPVUBXOMQAT-UHFFFAOYSA-N	447.517	0.934	30	40	ICEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@@H]1O	252448898	ONWZAILBZBASBJ-XTKNVUQBSA-N	449.504	0.052	30	40	ICEB	
C[C@@H]1CC(=O)[C@@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1c(C#N)cccc1[N+](=O)[O-])[N+](=O)[O-]	5809456	KEHVWXQDJICDJV-QDJWCOHFSA-N	432.345	0.935	30	40	ICEB	
CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)N[C@H]1c1cccs1	31794741	NGDUWZANHBVHAU-HNNXBMFYSA-N	429.458	0.834	30	40	ICEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=N/NC(=S)NN)[C@@H]1SC(=S)N=C1O	17213189	DIFVXQFVTKOSRM-ZBPACCJBSA-N	427.493	0.892	30	40	ICEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@H]1CS(=O)(=O)C[C@H]1O	19585887	FSAQGWITNDXBKC-LEWJYISDSA-N	436.493	0.897	30	40	ICEB	
COc1ccc(C(=O)/C=C2\NC(NS(=O)(=O)c3ccc(N)cc3)=NC2=O)cc1OC	101383011	PJHDVNDDFMPNEE-UVTDQMKNSA-N	430.442	0.817	30	40	ICEB	
CC(=O)c1cc(C#N)c(SCC(=O)N2CCN([C@H]3CCS(=O)(=O)C3)CC2)nc1C	24834548	QOTAUVIIXKQLKT-INIZCTEOSA-N	436.559	0.888	30	40	ICEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	100815863	QXSOYPUOFNJBDA-IATJYDTKSA-N	438.476	0.162	30	40	ICEB	
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	33953896	SLYDIPAXCVVRNY-LSRZLXBISA-N	431.441	0.003	30	40	ICEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(N3CCCC3=O)cc2)c1=O	19297999	OLCDMSIGZFHMMC-UHFFFAOYSA-N	425.445	0.309	30	40	ICEB	
C=CCOCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@H]31	100571072	LYPUKYVKCBVAFZ-HJUCRKGVSA-N	440.496	0.656	30	40	ICEB	
CC(=N\NC(=S)NCCN1CCCC1)/C(C)=N/NC(=S)NCCN1CCCC1	17107940	IGWZSNMRSXDDLG-YHARCJFQSA-N	426.660	0.858	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)COC(C)=O)[C@@H]12	104199161	XUMWIQSSHLAZBI-QPMIQDFESA-N	434.441	0.753	30	40	ICEB	
CC1=CN2C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c3csc(N)n3)[C@H]2SC1	613829019	ITQRSTUCWZVUCT-ZWNOBZJWSA-N	425.492	0.613	30	40	ICEB	
C#CCNC(=O)COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@@H]1CCS(=O)(=O)C1	32745380	KZSONYGFFBBQFL-CQSZACIVSA-N	430.486	0.883	30	40	ICEB	
CCN1C(=O)C(=NNc2cccc(S(=O)(=O)N3CCOCC3)c2)C(=O)N(CC)C1=O	27548261	JPJGBJKGGKBGPF-UHFFFAOYSA-N	437.478	0.306	30	40	ICEB	
CN1CCC(=NNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)CC1	59489991	MBLMNGNAQDFIQC-UHFFFAOYSA-N	440.526	0.387	30	40	ICEB	
CCOC(=O)[C@](C#N)(Cc1ccccc1C[C@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	4748189	SHPQGAMSKBKSPI-FGZHOGPDSA-N	442.472	0.695	30	40	ICEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OC)c2)C1=O	409209274	INEKRRAULGWHMB-RVDMUPIBSA-N	429.429	0.581	30	40	ICEB	
C=CCN1C(=O)NC(=O)/C(=C/NC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	2121435	WKPCSJXDLQLYHI-XXYUJHKVSA-N	428.445	0.691	30	40	ICEB	biogenic
O=C(O)COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1	13557212	MPHNPFRSJBMIFD-NFPAXOPASA-N	430.479	0.566	30	40	ICEB	
S=C(N/N=C/c1cccnc1)NN1CCN(NC(=S)N/N=C/c2cccnc2)CC1	8618709	CAMCBUSUWHFRMU-JFMUQQRKSA-N	442.578	0.220	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2	9123834	CUAHDSCRCWWZFP-AJORXLENSA-N	426.472	0.924	30	40	ICEB	
C=CCN1C(=O)[C@H]2[C@@H](C1=O)[C@H](CCC(N)=O)N[C@@]21C(=O)Nc2ccc(Br)cc21	16033244	WGWYGTZKKSKSIJ-JLMZAJLHSA-N	447.289	0.621	30	40	ICEB	
N#Cc1ccccc1NC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	102932201	WAFQHDTXVORHPL-MYYYXRDXSA-N	435.356	0.855	30	40	ICEB	
CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/N=C3\NC(=O)CS3)NC2=O)cc1	13496935	YZQITBNACUIOSG-LLVKDONJSA-N	435.487	0.914	30	40	ICEB	
C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)C(=O)O)C(=O)O	98001185	TZNUMRMBKPVVIK-ZXZARUISSA-N	432.220	0.706	30	40	ICEB	
CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	32502744	BPOZVMWJJCLVHB-LKXWOGMASA-N	427.504	0.455	30	40	ICEB	
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	575423666	PQNQQABLVHCJBI-HZPDHXFCSA-N	434.584	0.325	30	40	ICEB	
Cc1cc(C)n2nc(CCCNC(=O)c3ccc4c(=O)n(C)c(=O)n(C)c4n3)c(C#N)c2n1	69950450	OQJRURSYFONADJ-UHFFFAOYSA-N	446.471	0.526	30	40	ICEB	
C/C1=C/[C@@H](C)[C@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O	104207316	AEOHQCNSULXJCM-HRDMUKPFSA-N	441.436	0.739	30	40	ICEB	
COc1ccc(CNC(=O)COC(=O)CNS(=O)(=O)c2ccccc2C#N)cc1OC	9284131	XBZUMPOLYZQLAA-UHFFFAOYSA-N	447.469	0.713	30	40	ICEB	
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=CN2CCS(=O)(=O)N=C2C=C1	13006697	UUCVRZDRHYTVQY-UHFFFAOYSA-N	449.514	0.593	30	40	ICEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326448	DIQVVKSDMGFTJU-ZHRRBRCNSA-N	426.521	0.664	30	40	ICEB	
N#Cc1ccsc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(N)c([N+](=O)[O-])c1	8824754	SQZGHQOVECEROS-UHFFFAOYSA-N	439.431	0.570	30	40	ICEB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)n(C)c1=O	9140253	NBFZQIGQNMORDI-UHFFFAOYSA-N	430.808	0.141	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(C)[C@@H](C)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	67903437	RLYPFWBODVDUHT-OSVNCSDNSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	28630683	OFVLGDICTFRJMM-NWKLCKOQSA-N	444.440	0.836	30	40	ICEB	in-vitro
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=N\NC(=S)NN)[C@@H]1SC(=S)NC1=O	104293712	DIFVXQFVTKOSRM-QNNPZSRPSA-N	427.493	0.052	30	40	ICEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@@H]1C(=O)N[C@@H](C(=O)OC)C(C)C	3839218	HEZOVIWFBPWVTR-UAGQMJEPSA-N	433.509	0.407	30	40	ICEB	biogenic,in-vitro
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@]1(C)O	104213409	YLESTPBBPINGTA-UZQPVQIHSA-N	433.542	0.671	30	40	ICEB	
COc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	8397521	VGRHKBLCWMRLDF-DEDYPNTBSA-N	444.452	0.908	30	40	ICEB	
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@@]1(C)O	104213421	YLESTPBBPINGTA-ALNIKVHRSA-N	433.542	0.671	30	40	ICEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)c2n[nH]c3ccccc23)cc1	58153650	RMUJIKOOKCLHGC-UHFFFAOYSA-N	425.470	0.634	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316447	WHIAFBWHLPVKTQ-JEAYPWRASA-N	442.471	0.114	30	40	ICEB	
C#CCNC(=O)Cn1cc(I)c(=O)c(I)c1	48506689	LRCJZWUQBBXFQU-UHFFFAOYSA-N	441.994	0.807	30	40	ICEB	
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@@]1(C)O	85732037	QGEFLDXKROJGHX-CUIXTQLXSA-N	433.542	0.671	30	40	ICEB	
C=CCOC[C@@H](O)Cn1c(N/N=C(\C)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	9849178	UUESRFWLLCHIPE-YQCVNYCESA-N	426.477	0.833	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	169299895	ALTUWMIHRGZALH-TVPYUFLNSA-N	425.485	0.784	30	40	ICEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@H](CO)[C@H](O)[C@H]1O	252448897	ONWZAILBZBASBJ-WDYIHUBRSA-N	449.504	0.052	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@@H](O)C(=O)C(C(N)=O)=C(O)[C@@H]1N(C)C	169289813	DRKMHDAKULCOKQ-FSPMTTQMSA-N	442.424	0.558	30	40	ICEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	25692786	AZLVLUVDAXJKAC-MFXIWVOTSA-N	447.396	0.375	30	40	ICEB	
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	31161561	SLYDIPAXCVVRNY-XYEPDXQRSA-N	431.441	0.003	30	40	ICEB	biogenic
COCCNC1=C(C(=O)N2CCN(C)CC2)C(=N)[C@@H](C(=O)Nc2cccc(C#N)c2)S1	13174547	IECSVMUMULCBRT-SFHVURJKSA-N	442.545	0.854	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@H]1C2	102084766	CXCVEERYMJZMMM-VMLDOPRJSA-N	426.425	0.456	30	40	ICEB	biogenic
N#C/C(C(=O)N1CCOCC1)=c1\s/c(=C\c2ccccn2)c(=O)n1Cc1ccccc1	16035454	ZMBOZILAGMCSSK-UHYKKJKZSA-N	432.505	0.715	30	40	ICEB	
CCN1C(=O)/C(=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c2ccccc21	409226829	WBLCCTZNSDXGEE-KOEQRZSOSA-N	438.492	0.728	30	40	ICEB	
COc1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCOCC1	13726869	QNDYAFJRHQBPRV-UHFFFAOYSA-N	447.517	0.995	30	40	ICEB	
C#CCNC(=O)[C@@H](C)N1CCN(C(=O)[C@@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CC1	78976030	OZSAUPAUOVBCMS-IEBWSBKVSA-N	426.517	0.326	30	40	ICEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	101304426	DKYOHYADQZFNQF-KMAXZNGKSA-N	444.487	0.406	30	40	ICEB	
Cc1cc(C)n2nc(CC(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1	32916146	OZACMCHSEWDIFO-UHFFFAOYSA-N	439.501	0.688	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1	101315379	MPHNPFRSJBMIFD-MQINBFPNSA-N	430.479	0.566	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CNC(=O)COc2ccccc2)CC1	12580711	CRSOIEAQUWUYBW-UHFFFAOYSA-N	442.497	0.586	30	40	ICEB	
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N	12861838	QVKPLQHPARGLEL-KGLIPLIRSA-N	425.532	0.842	30	40	ICEB	
CCOC(=O)C1=NO[C@H](Cc2c(/C=N\NC(N)=S)c(OC)c3c(c2OC)OCO3)C1	15085984	BLNXHKOIXRMBPO-FCRYFJGDSA-N	438.462	0.850	30	40	ICEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	17124181	QFPRQSDFIHEVAX-CSLHCHJMSA-N	445.436	0.563	30	40	ICEB	
Cn1c(=O)c2c(ncn2CC(=O)N2CCS/C2=N\CCc2ccccc2)n(C)c1=O	9613269	IQXAOVRLHQTTEY-VZCXRCSSSA-N	426.502	0.608	30	40	ICEB	
O=C(/C=C1/NCCc2cc3c(cc21)OCO3)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	102703781	UJRJFIJFGQZSKX-WFSQQTBHSA-N	431.470	0.637	30	40	ICEB	
C=CCN(CC=C)C(=O)COC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1	9219449	VBPNDLYQDZYZNR-UHFFFAOYSA-N	440.478	0.683	30	40	ICEB	
C=CCn1c(N2CCN(CC(=O)OCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370472	RXDATUZGAXRQGE-UHFFFAOYSA-N	438.488	0.475	30	40	ICEB	
N=C(N)NCCN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)CCCN=C(N)N	95946290	ZYTVZFRCAUQICP-UHFFFAOYSA-N	431.566	0.632	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	101317962	VQOZSCVEPGPGMB-OWOZLIETSA-N	428.444	0.118	30	40	ICEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12C(=O)N(CC(=O)OC)c1ccccc12	2362955	HPGPXQICAJLVGV-JOCHJYFZSA-N	442.424	0.821	30	40	ICEB	
COc1cc(/C=N/Nc2nnc(C)c(=O)[nH]2)ccc1OCC(=O)N1C[C@H](C)O[C@@H](C)C1	9425385	YNYVGBWTUGFPRQ-MUKDOIMMSA-N	430.465	0.943	30	40	ICEB	
CC(=O)Nc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	27470438	RIICPSIADYUGSK-KGENOOAVSA-N	426.481	0.949	30	40	ICEB	
Cc1nc(C#N)c(N2CCN(C(=O)Cn3nnn(-c4ccccc4Cl)c3=O)CC2)o1	45715845	GWDUYTRECBUSRW-UHFFFAOYSA-N	428.840	0.599	30	40	ICEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@H](CO)[C@@H](O)[C@H]1O	12636336	ONWZAILBZBASBJ-GXXNRSAESA-N	449.504	0.052	30	40	ICEB	
Cn1c(N2CCC[C@H](C(=O)Nc3ccc(Br)cn3)C2)c(C#N)c(=O)n(C)c1=O	40149367	VEFRMZMKMPEFNS-NSHDSACASA-N	447.293	0.968	30	40	ICEB	
Cc1nn(CC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)c(C#N)c1C	19355004	FMSRPWZWQLBRMX-UHFFFAOYSA-N	433.465	0.404	30	40	ICEB	
O=C(NCCCN1CCOCC1)c1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1	20617929	JPMNAQBVADOKQQ-IAGOWNOFSA-N	438.575	0.628	30	40	ICEB	
C[C@@H](COC[C@H](COC[C@@H](C)OC[C@H]1CO1)OC[C@H](C)OC[C@H]1CO1)OC[C@@H]1CO1	263583979	HAZWONBCJXKAMF-DTGNRIQCSA-N	434.526	0.817	30	40	ICEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	101407575	UJRJFIJFGQZSKX-LWLPBDFMSA-N	431.470	0.637	30	40	ICEB	
COc1nc(N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)nc(N2CCOCC2)n1	408718441	OCUAPQOAWNTZCI-RQZCQDPDSA-N	434.369	0.988	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	102797529	XUMWIQSSHLAZBI-FPKHKBSSSA-N	434.441	0.753	30	40	ICEB	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCNC(=N)N	4095673	GDBQQVLCIARPGH-YESZJQIVSA-N	426.562	0.015	30	40	ICEB	in-vivo
Cn1c(=O)oc2ccc(S(=O)(=O)NCC3CCN(c4nccnc4C#N)CC3)cc21	206606680	RBEZFUSQXACVDZ-UHFFFAOYSA-N	428.474	0.988	30	40	ICEB	
O=C(O)C[C@H]1OCC=C2CN3CC[C@@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35	1073363989	IVEMPCACOMNRGI-QTXUCZIMSA-N	427.413	0.035	30	40	ICEB	
COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OCC(=O)N1C[C@@H](C)O[C@H](C)C1	9425384	YNYVGBWTUGFPRQ-VYCKCDBJSA-N	430.465	0.943	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	253388394	RLYPFWBODVDUHT-BXACOGKZSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
O=C(O)CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	9123837	CUAHDSCRCWWZFP-FCXKHPDRSA-N	426.472	0.924	30	40	ICEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48253229	KDOGMDWHIWZOMP-RBUKOAKNSA-N	432.546	0.484	30	40	ICEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2C1=O	9701685	LOAQHJIVKUQAHK-UHFFFAOYSA-N	443.437	0.912	30	40	ICEB	
CC(=O)N[C@@H](CC(C)C)C(=O)N([C@H](C=O)CCCNC(=N)N)[C@@H](CC(C)C)C(N)=O	642771718	LQEQBPZCEKMNJJ-ULQDDVLXSA-N	426.562	0.097	30	40	ICEB	
O=C(NCCCN1CCOCC1)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1	20617931	JPMNAQBVADOKQQ-DLBZAZTESA-N	438.575	0.628	30	40	ICEB	
S=C(N/N=C\c1cccnc1)NN1CCN(NC(=S)N/N=C/c2cccnc2)CC1	33599938	CAMCBUSUWHFRMU-VOKWCDJLSA-N	442.578	0.220	30	40	ICEB	
C[C@H]1CC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1c(C#N)cccc1[N+](=O)[O-])[N+](=O)[O-]	5809453	KEHVWXQDJICDJV-UHBQFPSRSA-N	432.345	0.935	30	40	ICEB	
O=C(O)C[C@H]1OC=C[C@@H]2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	103974189	YVLIWWNNHKTJTM-GEFSVXDNSA-N	427.413	0.239	30	40	ICEB	
CC(=O)OC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169747590	VFQCKFYZNFYLJD-FVVUREQNSA-N	428.510	0.993	30	40	ICEB	
C#CCNC(=O)COC(=O)c1cc(C2CC2)nc2c1c(C)nn2[C@H]1CCS(=O)(=O)C1	32745381	KZSONYGFFBBQFL-AWEZNQCLSA-N	430.486	0.883	30	40	ICEB	
O=[N+]([O-])c1ccc(O)c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	36489940	GZRSSZYKOLAOST-XDHOZWIPSA-N	430.425	0.605	30	40	ICEB	
CC(=N/NC(=S)NCCN1CCCC1)/C(C)=N\NC(=S)NCCN1CCCC1	104201282	IGWZSNMRSXDDLG-BMJUYKDLSA-N	426.660	0.858	30	40	ICEB	
C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)C1=O	409220077	XZSRVBKQJUYDDL-FOWTUZBSSA-N	443.456	0.971	30	40	ICEB	
O=[N+]([O-])c1ccc(N/N=C/C(=N\Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	104102256	RLYBBDZPHWBFJJ-MGUIULOLSA-N	448.392	0.444	30	40	ICEB	
O=C1NC(=O)/C(=N\c2cccc3c(=O)[nH][nH]c(=O)c23)[C@@H](c2nc3ccccc3s2)C1=O	102979593	WIDJFCRTFAJYBM-NJZDQMEHSA-N	433.405	0.908	30	40	ICEB	
C[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](C)C(=O)O)C(=O)O	3028378	TZNUMRMBKPVVIK-IMJSIDKUSA-N	432.220	0.706	30	40	ICEB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(=N\NC(=S)NN)[C@H]1SC(=S)NC1=O	104293706	DIFVXQFVTKOSRM-YSUMALLGSA-N	427.493	0.052	30	40	ICEB	
COc1ccc(C(=O)NC(=O)COC(=O)CNS(=O)(=O)c2cccc(C#N)c2)cc1	9128962	BJGDUMOTWSBQOF-UHFFFAOYSA-N	431.426	0.345	30	40	ICEB	
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@@]1(C)O	85732039	QGEFLDXKROJGHX-AEBNMPFJSA-N	433.542	0.671	30	40	ICEB	
CCN(CC)S(=O)(=O)c1cc(NC(=O)Cn2c(=O)c(C#N)cn(CC)c2=O)ccc1C	21593039	FTRGRIBCJXEXMN-UHFFFAOYSA-N	447.517	0.879	30	40	ICEB	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C(O)=C([C@@H]1C[C@H](O)[C@@H](O)[C@@H](C)O1)C3=O	604379904	MMUVZKKSMJKEMT-PKSPVTCVSA-N	446.408	0.930	30	40	ICEB	biogenic,in-vitro
C[C@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	9254973	OTMDXPLIOLIKQB-HXUWFJFHSA-N	445.501	0.112	30	40	ICEB	
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1OS(C)(=O)=O	104062355	QXSOYPUOFNJBDA-DERJNBNXSA-N	438.476	0.162	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)NC3(CCCC3)C2=O)CC1	18038929	KLYCKSFNKLWNLI-UHFFFAOYSA-N	445.501	0.256	30	40	ICEB	
C=CCc1ccc(OC[C@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1	12922160	YBMRDBFHFMMFRL-IAGOWNOFSA-N	447.488	0.333	30	40	ICEB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(N)=S)c3c(c(OC)c2OC)OCO3)C1	15085401	LEXUBVUHUKALCU-SBZQOHANSA-N	438.462	0.850	30	40	ICEB	
Cc1nn(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c(=O)c(C#N)c1C	19355028	KWJBXSHYRZHSQV-UHFFFAOYSA-N	429.502	0.406	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCC(C(=O)NCCN2CCCS2(=O)=O)CC1	69929383	BTPJLEWZFWBZQZ-UHFFFAOYSA-N	440.547	0.111	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	13814106	ZRIHAYQPBLIOFX-AJORXLENSA-N	426.472	0.877	30	40	ICEB	
COc1ccc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1[N+](=O)[O-]	33921389	VGRHKBLCWMRLDF-MOSHPQCFSA-N	444.452	0.908	30	40	ICEB	
C=CCOCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]3[C@H]12	100571077	LYPUKYVKCBVAFZ-BTUSLUSDSA-N	440.496	0.656	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	5353542	RPCAPUZHOOCZMO-XOOPZTOQSA-N	434.441	0.753	30	40	ICEB	
CC(=O)N[C@@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	10271813	ONWZAILBZBASBJ-ZUTXYSDDSA-N	449.504	0.052	30	40	ICEB	
N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2	225681561	DCJJDBFWJRRELG-UHFFFAOYSA-N	428.470	0.466	30	40	ICEB	
c1ccc(B2OC[C@@H]([C@@H]3OB(c4ccccc4)O[C@H]3[C@H]3COB(c4ccccc4)O3)O2)cc1	195755693	SJBOHRFCOHUSSF-KIHHCIJBSA-N	439.878	0.787	30	40	ICEB	
Cc1ccc(C#N)c(N2C[C@@H]3OC(=O)N([C@@H]4CCN(C(=O)CCn5cncn5)C4)[C@@H]3C2)n1	1615002317	WKZWCUUCNXFNBE-KURKYZTESA-N	436.476	0.554	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(OC)cc1	169299891	ALTUWMIHRGZALH-OYHXWRSMSA-N	425.485	0.784	30	40	ICEB	
COc1cc(C=NN2CN([C@@H](C)C(=O)O)B(Nc3ncccn3)NC2=N)cc(OC)c1	263596404	FPTZPHSPLWPOSS-LBPRGKRZSA-N	426.246	0.497	30	40	ICEB	
C=CCN1C(=O)c2ccc(C(=O)OCC(=O)NCCN3C(=O)CSC3=O)cc2C1=O	9691312	HOIQKSWPAFDZOL-UHFFFAOYSA-N	431.426	0.437	30	40	ICEB	
CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1CC(=O)N([C@@H]2CCS(=O)(=O)C2)C1	48253227	KDOGMDWHIWZOMP-RTBURBONSA-N	432.546	0.484	30	40	ICEB	
COC(=O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	100366863	SQRIXNSYQKKNBG-NDAYQHNTSA-N	441.440	0.123	30	40	ICEB	
COc1ccc([C@H](C#N)N2CCN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)cc1	72308161	XVBUWZXCTJPYDH-SFHVURJKSA-N	437.504	0.325	30	40	ICEB	
O=[N+]([O-])c1ccc(N/N=C\C(=N/Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	104102252	RLYBBDZPHWBFJJ-DGHUXXCMSA-N	448.392	0.444	30	40	ICEB	
O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)N[C@@H](CO)C(=O)O	8790788	BSQKICGEPMFKJH-WPZPTPNYSA-N	427.365	0.972	30	40	ICEB	biogenic
Nc1ncnc2c1nc(N/N=C/c1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	100754781	AAMFNUBZOVLAEY-SNIPAVBPSA-N	436.432	0.014	30	40	ICEB	biogenic
O=[N+]([O-])c1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O	36026151	JGLXMMDISMRTSE-XDHOZWIPSA-N	430.425	0.605	30	40	ICEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	101312650	MINFOBFASXODIY-KMAXZNGKSA-N	444.487	0.406	30	40	ICEB	
C=CCN1CCN(C(=O)[C@H](C)N2CC[C@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326447	DIQVVKSDMGFTJU-AOMKIAJQSA-N	426.521	0.664	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)C(C(N)=O)=C(O)[C@H]1N(C)C	199410852	DRKMHDAKULCOKQ-MLZJRGSSSA-N	442.424	0.558	30	40	ICEB	in-vitro
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C(O)=C([C@@H]1C[C@H](O)[C@H](O)[C@H](C)O1)C3=O	604379902	MMUVZKKSMJKEMT-GBXPFFPJSA-N	446.408	0.930	30	40	ICEB	biogenic,in-vitro
COCCCn1c(=O)/c(=C/c2ccc(OC(F)F)c(OC)c2)s/c1=C(\C#N)C(N)=O	13140195	WPXGPXDDUVBRQM-OZKBIJRCSA-N	439.440	0.545	30	40	ICEB	
O=c1c(/C=N/CCCN2CCOCC2)c(NCCCN2CCOCC2)nc2ccccn12	96517721	ZMXIMAGIPWQORV-LYBHJNIJSA-N	442.564	0.970	30	40	ICEB	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	14227179	NZJXHPKJVPJWQH-QFIPXVFZSA-N	435.440	0.903	30	40	ICEB	
COc1cc(/C=C/C(=O)OCC(=O)NCCN2C(=O)CSC2=O)ccc1OCC#N	12564883	FBTFDUYTJARRJJ-HWKANZROSA-N	433.442	0.966	30	40	ICEB	
C[C@@H]1CC(=O)[C@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1c(C#N)cccc1[N+](=O)[O-])[N+](=O)[O-]	5809449	KEHVWXQDJICDJV-LCMJOABGSA-N	432.345	0.935	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	67903432	RLYPFWBODVDUHT-JMOKTHRRSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1	12401626	MSTKKYMEVYLXEJ-SLSPDHCBSA-N	430.465	0.664	30	40	ICEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5808716	XJNBFEOSRVOEOE-IIDPUWFRSA-N	438.436	0.928	30	40	ICEB	
O=C(/C=C1\NCCc2cc3c(cc21)OCO3)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	101407574	UJRJFIJFGQZSKX-WPBJZHHJSA-N	431.470	0.637	30	40	ICEB	
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2ccccc21	12765116	HCZNLMYSULAHKV-UHFFFAOYSA-N	439.497	0.745	30	40	ICEB	
O=C(NCCCN1CCOCC1)c1ccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1	20617925	JPMNAQBVADOKQQ-SJORKVTESA-N	438.575	0.628	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	33918328	XUMWIQSSHLAZBI-FOANUBSTSA-N	434.441	0.753	30	40	ICEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@H]23)cc1	5066632	LJLCVUZMQYFZSY-KDQZPGIASA-N	431.430	0.773	30	40	ICEB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC#N	9311365	QCPFMZFTWHWSSW-UHFFFAOYSA-N	427.154	0.952	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)CC3(CCCC3)C2=O)CC1	9691109	KTLFZJRFUKGCIV-UHFFFAOYSA-N	444.513	0.710	30	40	ICEB	
CC(=O)OC[C@@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169747589	VFQCKFYZNFYLJD-RHQZKXFESA-N	428.510	0.993	30	40	ICEB	
C=CCN1C(=O)/C(=C/NC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S	2091420	OVRNIVRDIZVVTQ-SSUFTNFISA-N	444.513	0.856	30	40	ICEB	
Cc1cc(N2C(=O)Cc3c2nc(N)c2c(N)nc(N4CCN(CCO)CC4)c(C#N)c32)no1	23425719	UIPWRIPCHQCYGZ-UHFFFAOYSA-N	449.475	0.297	30	40	ICEB	
CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	32502738	BPOZVMWJJCLVHB-YQTDRKPDSA-N	427.504	0.455	30	40	ICEB	
CCOC(=O)/C=c1/s/c(=C(\C#N)C(=O)NC)n(-c2ccc(Br)cc2)c1=O	13810722	XJIRHEYDTGXFEH-KYNROGAISA-N	436.287	0.425	30	40	ICEB	
CC(=O)c1ccc(N2CCN(C(=O)Cn3c(=O)c(C#N)cn(C4CC4)c3=O)CC2)c(F)c1	23103888	XVOXYMIIMFOETD-UHFFFAOYSA-N	439.447	0.907	30	40	ICEB	
CC(=O)N[C@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	62001291	KUVKOKYHHVKVFE-BFFDIYQRSA-N	427.453	0.905	30	40	ICEB	biogenic
Cn1c(=O)c2c(nc(N/N=C/c3ccc(Br)cc3O)n2CCO)n(C)c1=O	9311090	LBLMXKVBMQCNDV-QGMBQPNBSA-N	437.254	0.340	30	40	ICEB	
CC(=O)Nc1ccc(C#CC2(NC(=O)CN[C@H]3CCS(=O)(=O)C3)CCCCC2)cn1	12219584	NLUYGGQJSNHPRE-SFHVURJKSA-N	432.546	0.987	30	40	ICEB	
CCOc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	101309043	JLUDZYMXDLRTDA-NIQMNWOISA-N	428.488	0.788	30	40	ICEB	
COCCNC1=C(C(=O)N2CCN(C)CC2)C(=N)[C@H](C(=O)Nc2cccc(C#N)c2)S1	101781489	IECSVMUMULCBRT-GOSISDBHSA-N	442.545	0.854	30	40	ICEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	9144881	NZXVQXQETDVZRY-CSLHCHJMSA-N	445.436	0.563	30	40	ICEB	
C=CCN1CCN(C(=O)[C@@H](C)N2CC[C@@]3(CCC2=O)NC(=O)c2cccnc2N3)CC1	72326450	DIQVVKSDMGFTJU-OPAMFIHVSA-N	426.521	0.664	30	40	ICEB	
N#Cc1cccc(S(=O)(=O)N(CCCN2CCOCC2)[C@@H]2CCS(=O)(=O)C2)c1	104895848	OLIUGRYCEKIWMC-QGZVFWFLSA-N	427.548	0.458	30	40	ICEB	
Cc1c(S(=O)(=O)NC[C@@]2(c3nccn3C)NC(=O)NC2=O)sc2ccc(C#N)cc12	1615587525	GWRPANRFJUVNFI-SFHVURJKSA-N	444.498	0.828	30	40	ICEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3nc(C)c(C)c(C#N)c3=O)CC2)cc1C	19355008	LVCRFYZYAZOEJV-UHFFFAOYSA-N	443.529	0.882	30	40	ICEB	
CN1C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C(=O)C1(C)C	12897864	ZIJPPLDQLPMXBH-UHFFFAOYSA-N	433.490	0.064	30	40	ICEB	
CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	22384945	FXDFHCITSBLVPV-IBGZPJMESA-N	449.577	0.931	30	40	ICEB	
O=S1(=O)C[C@H](OS(=O)(=O)c2ccccc2)[C@@H](OS(=O)(=O)c2ccccc2)C1	2208923	CXJFKXKGNJXNJE-HOTGVXAUSA-N	432.497	0.963	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@@H](O)c1ccccc1	9292648	CWROLKNGJJNUDU-OAHLLOKOSA-N	445.439	0.925	30	40	ICEB	
N#Cc1c2n(c(=O)n(CC(=O)Nc3cccc(S(=O)(=O)N4CCCC4)c3)c1=O)CCC2	9643052	OZTFTYYLBRNMOZ-UHFFFAOYSA-N	443.485	0.251	30	40	ICEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)c(C)n23)n(C)c1=O	12289044	MJBJUUGATOUCSS-UHFFFAOYSA-N	442.501	0.979	30	40	ICEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@H]2CCS(=O)(=O)C2)c1	24834295	ROGFJGAGXZJLOR-JTQLQIEISA-N	437.337	0.830	30	40	ICEB	
Cn1c(=O)c2c(nc(N/N=C(/CCC(=O)O)C(=O)O)n2CCc2ccccc2)n(C)c1=O	57932287	YFYQJHXTBVAPCS-XKZIYDEJSA-N	442.432	0.394	30	40	ICEB	
COc1c(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	8427467	BDILAMBHYGKYTL-DEDYPNTBSA-N	444.452	0.908	30	40	ICEB	
CCn1cc(C#N)c(=O)n(Cc2ccccc2Cn2c(=O)c(C#N)cn(CC)c2=O)c1=O	603946895	UAKPUNWRHPYBFX-UHFFFAOYSA-N	432.440	0.213	30	40	ICEB	
CCOc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101309044	JLUDZYMXDLRTDA-RUIRWZRLSA-N	428.488	0.788	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@]21CO1	253388395	RLYPFWBODVDUHT-OQHLBLKASA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
N#Cc1cn(C2CC2)c(=O)n(CC(=O)N(c2ccccc2)[C@H]2CCS(=O)(=O)C2)c1=O	23103839	SOEQIVKUSXZPPV-KRWDZBQOSA-N	428.470	0.437	30	40	ICEB	
CCOC(=O)[C@@](C#N)(Cc1ccccc1C[C@](C#N)(NC(C)=O)C(=O)OCC)NC(C)=O	17286999	SHPQGAMSKBKSPI-SZPZYZBQSA-N	442.472	0.695	30	40	ICEB	
C=CCNC(=O)c1ccc(NC(=O)C(=O)N2CCC(S(=O)(=O)N3CCCC3)CC2)cc1	506786907	VHNQGWDDOOTJNU-UHFFFAOYSA-N	448.545	0.958	30	40	ICEB	
O=C1C(CC=C(Cl)Cl)=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc21	5640785	RRUZUBSQSRFDQC-WXXHYUIPSA-N	445.251	0.845	30	40	ICEB	
COCCN1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(S(=O)(=O)c2cccc(C#N)c2)CC1	96143548	FFLZBDYBQPZSFO-RBUKOAKNSA-N	432.546	0.748	30	40	ICEB	
COc1ccc(CN2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	101318387	BRUYXHWERVNLAA-AUVQNDJMSA-N	428.488	0.393	30	40	ICEB	
c1ccc(B2O[C@@H]([C@H]3COB(c4ccccc4)O3)[C@H]([C@H]3COB(c4ccccc4)O3)O2)cc1	256001481	SJBOHRFCOHUSSF-LWSSLDFYSA-N	439.878	0.787	30	40	ICEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	25692794	AZLVLUVDAXJKAC-BWZYDDMPSA-N	447.396	0.375	30	40	ICEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1N1CCC(C(N)=O)CC1	12421122	LSXVSXDDYLJAGE-UHFFFAOYSA-N	445.501	0.936	30	40	ICEB	
C=CCN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)cc1	48326511	PKWDWFIDLRZFPI-UHFFFAOYSA-N	443.485	0.691	30	40	ICEB	
COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	5540482	POBZZJDAVXKLIA-NCOUIZKXSA-N	444.469	0.191	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CN2C(=O)C(=O)N(C3CCCC3)C2=O)CC1	23408585	VKUZSBMXJGGYST-UHFFFAOYSA-N	445.501	0.555	30	40	ICEB	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCN(C(=O)c3ccco3)CC2)C1=O	14227182	NZJXHPKJVPJWQH-JOCHJYFZSA-N	435.440	0.903	30	40	ICEB	
CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNS(=O)(=O)c1ccc2c(c1)OCCCO2	9464798	ZCDJKODWYZTAAU-IBGZPJMESA-N	439.490	0.724	30	40	ICEB	
C=CCN(CC(=O)CN(CC=C)[C@@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1	575424892	VTAHDRZNXNSCGH-OALUTQOASA-N	432.608	0.686	30	40	ICEB	
COc1ccc([N+](=O)[O-])cc1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	8427464	XCUMDFJYLQYYGB-DEDYPNTBSA-N	444.452	0.908	30	40	ICEB	
Cc1ccc(C#N)c(N2C[C@@H]3OC(=O)N([C@H]4CCN(C(=O)CCn5cncn5)C4)[C@@H]3C2)n1	1615002316	WKZWCUUCNXFNBE-KSZLIROESA-N	436.476	0.554	30	40	ICEB	
C[C@H]1CC(=O)[C@@H](CC(=O)O)[C@@H]1[C@@H](C(=O)C(=O)Nc1c(C#N)cccc1[N+](=O)[O-])[N+](=O)[O-]	5809459	KEHVWXQDJICDJV-TVQCNUHVSA-N	432.345	0.935	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)oc3ccccc32)CC1	18038954	PBLANRWVDNCLDW-UHFFFAOYSA-N	426.454	0.999	30	40	ICEB	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H](O)[C@H]4O[C@]34C)[C@]3(CO3)C[C@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	104155739	CENDVHAKXFHGQA-HWYGYNPJSA-N	434.441	0.443	30	40	ICEB	
CC(=O)OCc1ccc[n+](C2=C(O)C(=O)C([n+]3cccc(COC(C)=O)c3)=C(O)C2=O)c1	104208982	BMENYQDELYLOHG-UHFFFAOYSA-P	440.408	0.693	30	40	ICEB	
CCOC(=O)C1=C(Cn2c(=O)c(C#N)cn(CC)c2=O)NC(=O)N[C@@H]1c1cccs1	31794737	NGDUWZANHBVHAU-OAHLLOKOSA-N	429.458	0.834	30	40	ICEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(C)c(S(=O)(=O)N(C)C)c2)CC1	36626386	PVJUCOTYTXMPJV-UHFFFAOYSA-N	437.566	0.104	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(C)[C@@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	67903433	RLYPFWBODVDUHT-SERSDLJWSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(C[C@H]2CCCO2)c1C	9115797	BGYTZHFYSZVWLX-CQSZACIVSA-N	439.476	0.541	30	40	ICEB	
O=C(O)COc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	8872362	YTFARTFNBRKNMV-FYJGNVAPSA-N	443.464	0.454	30	40	ICEB	
C=CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	9886208	IBZXNBLIWOXDRM-CJCIBBIBSA-N	441.448	0.031	30	40	ICEB	biogenic
C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]3[C@H]12	100571079	LYPUKYVKCBVAFZ-ULYUHDRCSA-N	440.496	0.656	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	13455508	RPCAPUZHOOCZMO-OHPYMEAUSA-N	434.441	0.753	30	40	ICEB	
Cc1nc(N2CCN(C(=O)C(=O)N3CCOCC3)CC2)c(C#N)c2c1COC(C)(C)C2	20623500	VEPNQTWVKRGTGG-UHFFFAOYSA-N	427.505	0.620	30	40	ICEB	
O=C(O)C[C@@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	100134024	IVEMPCACOMNRGI-BQTTYNRKSA-N	427.413	0.035	30	40	ICEB	in-vitro
COC(=O)/C=c1/s/c(=C(/C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	958953	QARQMLHQOHCCSM-IVSMOVAOSA-N	433.489	0.886	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@@H](O)COc1ccccc1	9158560	YAZPCXBIHDOQPO-QHBIDGPYSA-N	435.444	0.704	30	40	ICEB	
C[C@@]1(C2CC2)NC(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)C1=O	9254971	OTMDXPLIOLIKQB-FQEVSTJZSA-N	445.501	0.112	30	40	ICEB	
O=C1NC(=S)NC(=O)C1=NNc1cccc(S(=O)(=O)Nc2ccccc2C(=O)O)c1	9698202	LOTBLNOHZCNJGE-UHFFFAOYSA-N	447.454	0.484	30	40	ICEB	biogenic
C=CCn1cnnc1SCC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	19316305	LGTUNFUNLRXWQK-UHFFFAOYSA-N	432.531	0.961	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	245227103	ALTUWMIHRGZALH-BYYSDGHJSA-N	425.485	0.784	30	40	ICEB	
C=CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	8740527	IBZXNBLIWOXDRM-ZNNQTGNSSA-N	441.448	0.031	30	40	ICEB	
CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2ncc(C#N)c(N)n2)CC1	9096537	OQNQZIGCYOXINT-UHFFFAOYSA-N	447.546	0.743	30	40	ICEB	
C=CCN1C(=O)/C(=C\NC[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C(=O)NC1=S	100750920	OVRNIVRDIZVVTQ-XXYUJHKVSA-N	444.513	0.856	30	40	ICEB	biogenic
C[C@@H](COC[C@H](COC[C@@H](C)OC[C@@H]1CO1)OC[C@H](C)OC[C@@H]1CO1)OC[C@@H]1CO1	263583981	HAZWONBCJXKAMF-ORBUVVROSA-N	434.526	0.817	30	40	ICEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1	12922145	YBMRDBFHFMMFRL-IRXDYDNUSA-N	447.488	0.333	30	40	ICEB	
O=[N+]([O-])c1ccc(N/N=C\C(=N\Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	104102262	RLYBBDZPHWBFJJ-IOYOZNAKSA-N	448.392	0.444	30	40	ICEB	
C=CCn1c(=O)c2ccc(C(=O)NCC(C)C)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	35481515	AXGWMHFVRLOAPE-UHFFFAOYSA-N	440.504	0.907	30	40	ICEB	
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1OS(C)(=O)=O	100815861	QXSOYPUOFNJBDA-IBPCWRJOSA-N	438.476	0.162	30	40	ICEB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(CCC(C)C)c2ccc(C)cc21	10271812	ONWZAILBZBASBJ-NSRIKREDSA-N	449.504	0.052	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2C[C@H](O)COc1ccccc1	9192842	QMXYJBFAMZGUCZ-QCXKMSLLSA-N	435.444	0.704	30	40	ICEB	
O=C(/C=C1/NCCc2cc3c(cc21)OCO3)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	102703776	UJRJFIJFGQZSKX-BPKVKKHESA-N	431.470	0.637	30	40	ICEB	
COc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	101312645	MINFOBFASXODIY-KDIIBKRDSA-N	444.487	0.406	30	40	ICEB	
C/C1=C\[C@@H](C)[C@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O	104207323	AEOHQCNSULXJCM-JDVHBMOGSA-N	441.436	0.739	30	40	ICEB	
O=S(=O)(N=C1NCN(CCCN2CCOCC2)CN1)c1ccc(Br)cc1	30874630	SHNCJKYPFYTQDM-UHFFFAOYSA-N	446.371	0.626	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O	33949395	DRKMHDAKULCOKQ-VPZFNDQJSA-N	442.424	0.558	30	40	ICEB	biogenic,in-vitro
Cn1c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c2ccccc21	14281245	RUXAHBLENDHIKI-UHFFFAOYSA-N	439.497	0.745	30	40	ICEB	
C=C1C(=O)O[C@@H]2[C@@H]3[C@H]([C@@H](O)[C@H]4O[C@]34C)[C@]3(CO3)C[C@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	104155743	CENDVHAKXFHGQA-VTBSMDCQSA-N	434.441	0.443	30	40	ICEB	
COCCOCCOCCOCCOCCOCCOCCOCCOCCS	71254558	CDNIDSBAWGKXHY-UHFFFAOYSA-N	444.587	0.695	30	40	ICEB	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1ccc(CN(CCC#N)S(C)(=O)=O)o1	409128719	UBFHFPFFMJCILW-ZROIWOOFSA-N	440.503	0.528	30	40	ICEB	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(Cl)c2)CC1	72308122	JGAWSWBCUWRTCZ-UHFFFAOYSA-N	446.888	0.311	30	40	ICEB	
C[C@@H](COC[C@H](COC[C@@H](C)OC[C@H]1CO1)OC[C@H](C)OC[C@@H]1CO1)OC[C@@H]1CO1	263583982	HAZWONBCJXKAMF-QJSKAATBSA-N	434.526	0.817	30	40	ICEB	
COC(=O)/C=c1/s/c(=C(\C#N)C(=O)NCCc2ccccc2)n(-c2ccccc2)c1=O	958951	QARQMLHQOHCCSM-FRLALAFRSA-N	433.489	0.886	30	40	ICEB	
N#Cc1cccc(C(=O)Nc2ccc(-n3nnn(CC(=O)N4CCOCC4)c3=O)cc2)c1	77100262	ZVEBORWRVLPNHM-UHFFFAOYSA-N	433.428	0.412	30	40	ICEB	
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	5464459	SLYDIPAXCVVRNY-VLINKQCSSA-N	431.441	0.003	30	40	ICEB	biogenic
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc3c(c2)CCN3C(C)=O)c1=O	23297503	IENAAULXQLFCEP-UHFFFAOYSA-N	425.445	0.091	30	40	ICEB	
CC/C=C/[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O	33953895	SLYDIPAXCVVRNY-VXBYYLFASA-N	431.441	0.003	30	40	ICEB	biogenic
C=CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NC(C)C)nc12	35481497	UVQFSFVNJDZIRQ-UHFFFAOYSA-N	426.477	0.660	30	40	ICEB	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4565978	AZLVLUVDAXJKAC-UZKISEOXSA-N	447.396	0.375	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)CC1	9508089	RRDVGXIYLNMDHX-UHFFFAOYSA-N	437.481	0.870	30	40	ICEB	
c1ccc(B2OC[C@@H]([C@H]3OB(c4ccccc4)O[C@H]3[C@H]3COB(c4ccccc4)O3)O2)cc1	256001482	SJBOHRFCOHUSSF-NVPYSNMXSA-N	439.878	0.787	30	40	ICEB	
C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12C(=O)N(CC(N)=O)c1ccccc12	2497134	ZXDXIRCEHKWLHJ-QFIPXVFZSA-N	441.440	0.523	30	40	ICEB	
N#Cc1c(CCCNC(=O)[C@H]2CCCN2C2=NS(=O)(=O)c3ccccc32)n[nH]c1N	9156709	DKHVAVZNGNFIKH-OAHLLOKOSA-N	427.490	0.526	30	40	ICEB	
O=S1(=O)C[C@@H](OS(=O)(=O)c2ccccc2)[C@H](OS(=O)(=O)c2ccccc2)C1	100499069	CXJFKXKGNJXNJE-HZPDHXFCSA-N	432.497	0.963	30	40	ICEB	
C=C(C)Cn1c(=O)c2c(nc3n(-c4ccc(S(N)(=O)=O)cc4)c(C)cn23)n(C)c1=O	9059761	QRICQMBKQKXSHQ-UHFFFAOYSA-N	428.474	0.671	30	40	ICEB	
Cc1ccc(/N=C2\N[C@H]3[C@@H](O)[C@H](O)C[C@H](C(=O)NCCN4CCOCC4)[C@H]3S2)cc1	20504127	HJSCEMHDBRGMGX-XCDZQEORSA-N	434.562	0.246	30	40	ICEB	biogenic,in-vitro
CCCn1c(=O)/c(=C/c2ccsc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	97993622	KBVJJFSGMLDABM-XXNLHLTISA-N	432.571	0.333	30	40	ICEB	
NC1=C(c2ccccc2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1	3216086	LYYZDWKFBBPGFE-UHFFFAOYSA-N	442.497	0.565	30	40	ICEB	
C=CCNC(=O)C(=O)NCC(=O)NCCCN(Cc1cccnc1)C(=O)OC(C)(C)C	58394347	UUGRKWFKICEOSG-UHFFFAOYSA-N	433.509	0.743	30	40	ICEB	
CN(C)c1ccc(N2/C(=N/C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	32502740	BPOZVMWJJCLVHB-IKZORZIJSA-N	427.504	0.455	30	40	ICEB	
S=C(N/N=C\c1cccnc1)NN1CCN(NC(=S)N/N=C\c2cccnc2)CC1	33599937	CAMCBUSUWHFRMU-JZTLMNBPSA-N	442.578	0.220	30	40	ICEB	
CC(=O)OC[C@H]1O[C@@H](C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	169747588	VFQCKFYZNFYLJD-UURKPOQGSA-N	428.510	0.993	30	40	ICEB	
COC(=O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@@H]1[C@@H]2C[C@@H]35	100366866	SQRIXNSYQKKNBG-WTTRZYFSSA-N	441.440	0.123	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\COC(C)=O)[C@@H]12	104147795	RPCAPUZHOOCZMO-FJSMHBKNSA-N	434.441	0.753	30	40	ICEB	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)N[C@H]3CCS(=O)(=O)C3)nnc12	9616589	UZHPXPALTWIXEJ-LBPRGKRZSA-N	433.515	0.626	30	40	ICEB	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)N[C@@H]2CCS(=O)(=O)C2)c1	24834291	ROGFJGAGXZJLOR-SNVBAGLBSA-N	437.337	0.830	30	40	ICEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	5808717	XJNBFEOSRVOEOE-QBRBXANFSA-N	438.436	0.928	30	40	ICEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316437	ZRIHAYQPBLIOFX-FURHPPOOSA-N	426.472	0.877	30	40	ICEB	
CC(C)(C)C(=O)Cn1cc(/C(O)=N/S(=O)(=O)c2cccc(S(C)(=O)=O)c2)nn1	79111831	PKVSZDYTXIGTFK-UHFFFAOYSA-N	428.492	0.990	30	40	ICEB	
C=CCN(CC(=O)CN(CC=C)[C@]1(C)CCS(=O)(=O)C1)[C@@]1(C)CCS(=O)(=O)C1	575424886	VTAHDRZNXNSCGH-KDURUIRLSA-N	432.608	0.686	30	40	ICEB	
N#Cc1cnc(SCC(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nc1N	22974426	IIQFGVOLUMDPLZ-UHFFFAOYSA-N	429.481	0.945	30	40	ICEB	
CCCCNC(=O)C/C(N)=N/OC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	8986484	BCWFECBWXQLYHZ-UHFFFAOYSA-N	426.495	0.443	30	40	ICEB	
COc1cc(/C=N/Nc2nc(=O)c(C)n[nH]2)ccc1OCC(=O)N1C[C@H](C)O[C@H](C)C1	12659654	YNYVGBWTUGFPRQ-JMJKRRSDSA-N	430.465	0.943	30	40	ICEB	
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@H]2O	13660219	SLYDIPAXCVVRNY-IOJULXPLSA-N	431.441	0.003	30	40	ICEB	biogenic,in-vitro
COc1ccc(CN2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	101318384	BRUYXHWERVNLAA-RUIRWZRLSA-N	428.488	0.393	30	40	ICEB	
CN1CCN(C(=O)/C(C#N)=c2/s/c(=C/c3cccs3)c(=O)n2Cc2ccco2)CC1	33663999	SKUSHOIQNZSSHR-QMMKPUIDSA-N	440.550	0.890	30	40	ICEB	
CCN(CC)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)cc1	23103780	XYSVYLGDXSHZGJ-UHFFFAOYSA-N	445.501	0.886	30	40	ICEB	
C/C1=C/[C@H](C)[C@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O	104207302	AEOHQCNSULXJCM-POPOXYJHSA-N	441.436	0.739	30	40	ICEB	
C=CCN1C(=O)NC(=O)/C(=C/NC[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)C1=O	20113485	WKPCSJXDLQLYHI-RNQWEJQRSA-N	428.445	0.691	30	40	ICEB	biogenic
O=[N+]([O-])c1ccc(N/N=C(/C=N/Nc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	18153310	RLYBBDZPHWBFJJ-CKUGKGABSA-N	448.392	0.444	30	40	ICEB	
COC(=O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	100366858	SQRIXNSYQKKNBG-CWCUFNOHSA-N	441.440	0.123	30	40	ICEB	
c1ccc(B2OC[C@H]([C@@H]3OB(c4ccccc4)O[C@@H]3[C@H]3COB(c4ccccc4)O3)O2)cc1	256001483	SJBOHRFCOHUSSF-YCAMKHIRSA-N	439.878	0.787	30	40	ICEB	
COc1ccc(-c2c(C#N)c(N)n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(=S)c2C#N)cc1	5540480	POBZZJDAVXKLIA-NTFBLANLSA-N	444.469	0.191	30	40	ICEB	
C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2c2cc3c(c(O)c21)C(=O)C(O)=C([C@@H]1C[C@H](O)[C@H](O)[C@@H](C)O1)C3=O	604379905	MMUVZKKSMJKEMT-SLGYWOFISA-N	446.408	0.930	30	40	ICEB	biogenic,in-vitro
C[C@]1(C2CC2)NC(=O)N(CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)C1=O	13101367	RDJWORISUBJUPO-LJQANCHMSA-N	433.490	0.816	30	40	ICEB	
CC(C)=NN(CC(=O)CN(N=C(C)C)[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	575423664	PQNQQABLVHCJBI-HOTGVXAUSA-N	434.584	0.325	30	40	ICEB	
CCOC(=O)Cn1cnc(/N=C2\S[C@@H](CC(=O)OC)C(=O)N2C)c1C(=O)OCC	8695018	IZDMTNYUZJDYLW-YTDXYSGGSA-N	426.451	0.747	30	40	ICEB	
CN1CCN(c2cc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccn2)CC1	40118606	STFIEFHLACMGGA-UHFFFAOYSA-N	442.545	0.955	30	40	ICEB	
N#Cc1cccc(S(=O)(=O)N(CCCN2CCOCC2)[C@H]2CCS(=O)(=O)C2)c1	104895852	OLIUGRYCEKIWMC-KRWDZBQOSA-N	427.548	0.458	30	40	ICEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1	12401625	MSTKKYMEVYLXEJ-SCDDIDHTSA-N	430.465	0.664	30	40	ICEB	
O=S(=O)(N=C1NCN(CCN2CCOCC2)CN1)c1ccc(Br)cc1	22607976	DCOQWMOOEHXWOR-UHFFFAOYSA-N	432.344	0.236	30	40	ICEB	
CNS(=O)(=O)c1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1	10024744	GLACYGQJUHVQCO-UHFFFAOYSA-N	448.526	0.613	30	40	ICEB	
COc1cc(C=NN2CN([C@H](C)C(=O)O)B(Nc3ncccn3)NC2=N)cc(OC)c1	263596403	FPTZPHSPLWPOSS-GFCCVEGCSA-N	426.246	0.497	30	40	ICEB	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1	10451919	SJENULAJPQCXDZ-UHFFFAOYSA-N	426.454	0.999	30	40	ICEB	
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1/N=C(\O)CN(C)[C@H]1CCS(=O)(=O)C1	82055734	CHOFNKACEHEUFW-HNNXBMFYSA-N	445.563	0.723	30	40	ICEB	
C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@@H]2[C@H]2[C@H]3C(=O)N(CCOCC=C)C(=O)[C@@H]3[C@H]12	100571074	LYPUKYVKCBVAFZ-FXXFJSFJSA-N	440.496	0.656	30	40	ICEB	
Cc1c(C#N)c(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n(C[C@@H]2CCCO2)c1C	9115794	BGYTZHFYSZVWLX-AWEZNQCLSA-N	439.476	0.541	30	40	ICEB	
Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)n(C)c1=O	9464601	OHASSVSPQJNUNO-UHFFFAOYSA-N	442.407	0.063	30	40	ICEB	
O=C(O)/C=C\c1ccc([C@H](/N=C(\O)N2C(=O)C=CC2=O)NC(=O)N2C(=O)C=CC2=O)cc1	17425575	OVZMKHXEUABRLA-KMKOMSMNSA-N	438.352	0.257	30	40	ICEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(C(=O)c4cccs4)CC3)c1=O)CCCCC2	9366565	FXMLSESMZHGOQU-UHFFFAOYSA-N	441.513	0.654	30	40	ICEB	
C=CCc1ccc(OC[C@@H](O)CN2C(=O)N[C@H](CC(=O)N3CCOCC3)C2=O)c(OC)c1	12922155	YBMRDBFHFMMFRL-DLBZAZTESA-N	447.488	0.333	30	40	ICEB	
C[C@@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](C)C(=O)O)C(=O)O	3028384	TZNUMRMBKPVVIK-QWWZWVQMSA-N	432.220	0.706	30	40	ICEB	
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@@]1(C)O	104213426	YLESTPBBPINGTA-ZBSVRXQISA-N	433.542	0.671	30	40	ICEB	
N#Cc1ccccc1NC(=O)/C(=N/Nc1ccc([N+](=O)[O-])cc1)C1C(=O)NC(=O)NC1=O	16958016	WAFQHDTXVORHPL-MFKUBSTISA-N	435.356	0.855	30	40	ICEB	
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@]3(C)C=C[C@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	5000474	ALTUWMIHRGZALH-VTFRQLMYSA-N	425.485	0.784	30	40	ICEB	
CCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)n(C)c(=O)n2C	9404911	QJCVGRKDPXXBTL-UHFFFAOYSA-N	446.265	0.984	30	40	ICEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316439	ZRIHAYQPBLIOFX-JEAYPWRASA-N	426.472	0.877	30	40	ICEB	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@@H]23)cc1	104107685	LJLCVUZMQYFZSY-MJXUCMMTSA-N	431.430	0.773	30	40	ICEB	
O=C1c2ccccc2S(=O)(=O)N1CC#CC#CCN1C(=O)c2ccccc2S1(=O)=O	16524397	REONJTPIGPGXHJ-UHFFFAOYSA-N	440.458	0.683	30	40	ICEB	
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@]1(C)O	85732035	QGEFLDXKROJGHX-HXCKZQSYSA-N	433.542	0.671	30	40	ICEB	
[N-]=[N+]=Nc1ccc(CC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	36372330	FADKHEQCFXVHAA-MVBLQPKNSA-N	447.400	0.644	30	40	ICEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCc3cc(OC)c(OC)cc3C2)c1=O	19318038	DRHFTXNNGRKAJS-UHFFFAOYSA-N	442.472	0.146	30	40	ICEB	
Cn1c(=O)c2c(nc(Br)n2C/C=N\Nc2ccc(C(=O)O)cc2)n(C)c1=O	85909422	NOTUZTVWJNEQAB-WSVATBPTSA-N	435.238	0.992	30	40	ICEB	
CC(C)OC[C@H](O)Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	9144917	QFPRQSDFIHEVAX-AVVUEXNVSA-N	445.436	0.563	30	40	ICEB	
O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccc(I)cc1	100187841	SWWKKFVOQFEWOF-MRVPVSSYSA-N	425.156	0.378	30	40	ICEB	
N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NCCN1CCOCC1	12421124	MVMRNKJKESPZMK-UHFFFAOYSA-N	447.517	0.978	30	40	ICEB	
C=CCN(CC(=O)CN(CC=C)[C@]1(C)CCS(=O)(=O)C1)[C@]1(C)CCS(=O)(=O)C1	575424894	VTAHDRZNXNSCGH-RTBURBONSA-N	432.608	0.686	30	40	ICEB	
O=C(O)CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2	9123835	CUAHDSCRCWWZFP-YPBRSNMLSA-N	426.472	0.924	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@@H](n3nnnc3-c3ccccc3)CO[C@H]12	4259592	FYZHDUZPKMHSBN-RNIPGJKVSA-N	438.469	0.898	30	40	ICEB	biogenic,in-vitro
C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)C1=O	13010724	DGGKMUYCLATRPG-FQEVSTJZSA-N	441.469	0.991	30	40	ICEB	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cn(CCN2CCN(C(C)C)CC2)c1=O	202753180	LITCDRPZMQPXGL-UHFFFAOYSA-N	433.358	0.960	30	40	ICEB	
CCOc1ccc(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101309037	JLUDZYMXDLRTDA-WTIFFKHKSA-N	428.488	0.788	30	40	ICEB	
Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	5808719	XJNBFEOSRVOEOE-SALXWAHTSA-N	438.436	0.928	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316448	WHIAFBWHLPVKTQ-BPWMAGOZSA-N	442.471	0.114	30	40	ICEB	
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)[C@@H]1CS(=O)(=O)C[C@@H]1O	19585881	FSAQGWITNDXBKC-RTWAWAEBSA-N	436.493	0.897	30	40	ICEB	
CN(/N=C/c1ccc2c(c1)OCO2)c1nc(N2CCOCC2)nc(N2CCOCC2)n1	6878778	HCPGMEYSYAMBNF-FYJGNVAPSA-N	427.465	0.744	30	40	ICEB	
CCn1c(Cn2c(=O)c(C#N)cn(C3CC3)c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21	23149704	MWCNGEMPYISAMW-UHFFFAOYSA-N	442.501	0.885	30	40	ICEB	
CO[C@H]1O[C@@H](OC)[C@@H](O)[C@@]1(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]21CO1	67903434	RLYPFWBODVDUHT-KIGUHOQYSA-N	430.538	0.787	30	40	ICEB	biogenic,in-vitro
CC[C@@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@](C)(O)[C@@H](C)/C(=N/O)[C@@H](C)[C@@H](O)[C@]1(C)O	104213415	YLESTPBBPINGTA-AAGLSEEUSA-N	433.542	0.671	30	40	ICEB	
CC(=N/NC(=S)NCCN1CCCC1)/C(C)=N/NC(=S)NCCN1CCCC1	5572752	IGWZSNMRSXDDLG-KBNZVFGVSA-N	426.660	0.858	30	40	ICEB	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(OC)cc3)CN21	15708473	DCPGYYIWRJOTLK-JZXOWHBKSA-N	429.546	0.453	30	40	ICEB	biogenic,in-vitro
COCCCNC(=O)C(=O)N1CCN(c2nc(C)c3c(c2C#N)CC(C)(C)OC3)CC1	20650350	ZAEADLSRDLSTEK-UHFFFAOYSA-N	429.521	0.914	30	40	ICEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C/c2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	9849169	KKBMLRBEVZTLIV-SLSPDHCBSA-N	430.465	0.371	30	40	ICEB	
O=C(CNCCN1CCOCC1)Nc1cccc(S(=O)(=O)/N=C2\CCCCCN2)c1	23352017	CTXUBKWMUNRKEJ-UHFFFAOYSA-N	437.566	0.798	30	40	ICEB	
CN(C)C(=O)[C@H]1Cn2ccnc2C2(CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)O1	96144834	YBOUBWVWBRXPJI-QGZVFWFLSA-N	429.502	0.922	30	40	ICEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1	9849166	FILKNUNAEOSVDB-WPZNHYQYSA-N	444.492	0.674	30	40	ICEB	
O=C(O)C[C@H]1OC=C[C@H]2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	103974183	YVLIWWNNHKTJTM-CHLYXJMTSA-N	427.413	0.239	30	40	ICEB	
Cc1nn(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)c(C#N)c1C	19355040	JVUPQSGBEDLJAO-UHFFFAOYSA-N	445.501	0.069	30	40	ICEB	
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2ccccc2)C(N)=O)N(C(=O)CSC)C1	3838892	QQXWEQAEWFLMJY-BBWFWOEESA-N	447.561	0.017	30	40	ICEB	biogenic,in-vitro
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4565980	AZLVLUVDAXJKAC-LBGFYVEZSA-N	447.396	0.375	30	40	ICEB	
COc1ccc(-c2c(C#N)c(N)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c(=S)c2C#N)cc1	5540476	POBZZJDAVXKLIA-BKXFODETSA-N	444.469	0.191	30	40	ICEB	
CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	22384950	FXDFHCITSBLVPV-LJQANCHMSA-N	449.577	0.931	30	40	ICEB	
Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1	114994525	ZEJGORPKXHJSER-SQFISAMPSA-N	444.423	0.982	30	40	ICEB	in-vitro
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@@]3(C)C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(OC)cc1	5000475	ALTUWMIHRGZALH-SDLPBTNASA-N	425.485	0.784	30	40	ICEB	
COc1ccc(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COC(C)C)cc1	9849167	FILKNUNAEOSVDB-GTQIFZCBSA-N	444.492	0.674	30	40	ICEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	104189433	MKEJVRYIFIIRRK-UHFFFAOYSA-N	427.413	0.262	30	40	ICEB	
CCOC(=O)[C@@H](C)NC(=O)c1ccc(NC(=O)C(=O)Nc2cc(C)n(CCC#N)n2)cc1	565922774	JYJLQUDDHNHXPA-CQSZACIVSA-N	440.460	1.364	30	40	ICEB	
COC(=O)C1=C(C(=O)OC)C(C(=O)OC)=C(C(=O)OC)C1=NNc1ccc([N+](=O)[O-])cc1	16189655	KRIHEAQQKHUYSD-UHFFFAOYSA-N	447.356	0.662	30	40	ICEB	
N#Cc1ccc(CN2CCN(C(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)CC2)cc1	12790558	CROKYJNJAXPZGU-GOSISDBHSA-N	443.529	0.368	30	40	ICEB	
C=CCn1c(=O)/c(=C/c2ccccc2OC(F)F)s/c1=C(\C#N)C(=O)NCCOC	95950373	MMAKPUMPJSXEOK-MRDKTQAOSA-N	435.452	0.963	30	40	ICEB	
C=C1C(=O)O[C@@H]2/C=C(\CO)[C@@H]3O[C@@H]3[C@@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C/COC(C)=O)[C@@H]12	104147791	RPCAPUZHOOCZMO-YGIWAZALSA-N	434.441	0.753	30	40	ICEB	
C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC(=O)OC)CC(=O)OC)nc12	58341287	FTGDOFCIAFCOTC-UHFFFAOYSA-N	431.474	0.972	30	40	ICEB	
O=C(O)CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2	101316440	ZRIHAYQPBLIOFX-BPWMAGOZSA-N	426.472	0.877	30	40	ICEB	
O=C1C(CC=C(Cl)Cl)=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	5640787	RRUZUBSQSRFDQC-ODFXYENQSA-N	445.251	0.845	30	40	ICEB	
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@@H]2O	14682250	SLYDIPAXCVVRNY-GNPFBFLESA-N	431.441	0.003	30	40	ICEB	biogenic
C=CCNC(=S)NCCNCCN(CCNC(=S)NCC=C)C(=S)NCC=C	16138387	VHNMKBUEVGEQLP-UHFFFAOYSA-N	443.712	0.239	30	40	ICEB	
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@@H]1O/N=C1/C(=O)N(CCC(C)C)c2ccc(C)cc21	10271810	ONWZAILBZBASBJ-NXJDEMQLSA-N	449.504	0.052	30	40	ICEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	101304421	DKYOHYADQZFNQF-ZQXLEQPTSA-N	444.487	0.406	30	40	ICEB	
C=CCN1C(=O)CC(=O)N(NC2=NNC3(C(=O)N2)c2ccccc2-c2ccccc23)C1=S	1641982	VRPGDYMAUQOCQC-UHFFFAOYSA-N	446.492	0.937	30	40	ICEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O	39977678	CGVXFSKKGXRYSY-UHFFFAOYSA-N	443.504	0.338	30	40	ICEB	
CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](OC)(C(=O)c1ccccc1)[C@H]2O	33965106	SLYDIPAXCVVRNY-OZPDKZFZSA-N	431.441	0.003	30	40	ICEB	biogenic
Cn1c(N2CCC[C@@H](C(=O)Nc3ccc(Br)cn3)C2)c(C#N)c(=O)n(C)c1=O	40149368	VEFRMZMKMPEFNS-LLVKDONJSA-N	447.293	0.968	30	40	ICEB	
CCOC(=O)Cn1cnc(/N=C2\S[C@H](CC(=O)OC)C(=O)N2C)c1C(=O)OCC	8695019	IZDMTNYUZJDYLW-FHFYJZPISA-N	426.451	0.747	30	40	ICEB	
O=C(O)C[C@H]1OCC=C2CN3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@@H]4[C@H]1[C@@H]2C[C@@H]35	100134019	IVEMPCACOMNRGI-NDWGLCSXSA-N	427.413	0.035	30	40	ICEB	in-vitro
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	3839158	BOOQBTGIAVNGPC-JZXOWHBKSA-N	447.561	0.017	30	40	ICEB	biogenic,in-vitro
CC[C@H]1OC(=O)[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@](C)(O)C[C@@H](C)/C(=N\O)[C@@H](C)[C@@H](O)[C@]1(C)O	85732029	QGEFLDXKROJGHX-UBWRDIHMSA-N	433.542	0.671	30	40	ICEB	
O=C(O)CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2	101316434	ZRIHAYQPBLIOFX-SDZGGDSUSA-N	426.472	0.877	30	40	ICEB	
N#Cc1c(CCCNC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)n[nH]c1N	9367099	IDZXXCQSRBOIIE-UHFFFAOYSA-N	441.517	0.773	30	40	ICEB	
C/C1=C\[C@H](C)[C@H](O)[C@H](O)C(=O)[C@]2(C)CNC3=C(O2)C(=O)c2c(cc(C)c(O)c2C1=O)C3=O	104207309	AEOHQCNSULXJCM-BIAITUSXSA-N	441.436	0.739	30	40	ICEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CSc2nnnn2C2CC2)CC1	12690017	VSBSPENJVUYLSS-UHFFFAOYSA-N	433.519	0.505	30	40	ICEB	
COc1ccc([N+](=O)[O-])cc1/C=N\Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	33907119	XCUMDFJYLQYYGB-MOSHPQCFSA-N	444.452	0.908	30	40	ICEB	
COc1ccc(OC)c(N2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)c1	101304412	DKYOHYADQZFNQF-KDIIBKRDSA-N	444.487	0.406	30	40	ICEB	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c(NC=O)ncnc43)[C@@H]3O[C@@H]23)cc1	104107689	LJLCVUZMQYFZSY-CTNYNGJSSA-N	431.430	0.773	30	40	ICEB	
O=C(O)COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	101317951	VQOZSCVEPGPGMB-CZFBLOLDSA-N	428.444	0.118	30	40	ICEB	
COC(=O)c1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	9296503	HNZPBOSMQIQMML-KGENOOAVSA-N	427.465	0.777	30	40	ICEB	
COC(=O)CN(CC#N)CC(=O)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1	78968871	MSBMBKOQTINMPX-UHFFFAOYSA-N	428.898	0.171	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@H](O)COc1ccccc1	9158558	YAZPCXBIHDOQPO-QCXKMSLLSA-N	435.444	0.704	30	40	ICEB	
O=C(NCCCN1CCOCC1)c1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1	20617927	JPMNAQBVADOKQQ-IRXDYDNUSA-N	438.575	0.628	30	40	ICEB	
N=C(NN(/C(N)=N\[N+](=O)[O-])C(C(=O)c1ccccc1)C(=O)c1ccccc1)N[N+](=O)[O-]	3098280	BHAOHJVGLOLOBN-UHFFFAOYSA-N	428.365	0.150	30	40	ICEB	
C=CCn1c2c(c(=O)[nH]c1=O)[C@](NS(=O)(=O)c1ccccc1)(C(F)(F)F)C(=O)N2	12363712	UDMUIKXBVOJXJJ-OAHLLOKOSA-N	430.364	0.411	30	40	ICEB	
COc1cc(/C=C/C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1OCC#N	3360495	OMEYCEOAOMINJR-FNORWQNLSA-N	428.401	0.016	30	40	ICEB	
COc1ccc(CN2/C(=N\C(=O)COCC(=O)O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	101318378	BRUYXHWERVNLAA-WTIFFKHKSA-N	428.488	0.393	30	40	ICEB	
Cn1c(=O)c2c(nc(Br)n2C/C=N/Nc2ccc(C(=O)O)cc2)n(C)c1=O	9370547	NOTUZTVWJNEQAB-CNHKJKLMSA-N	435.238	0.992	30	40	ICEB	
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N	12861847	QVKPLQHPARGLEL-ZIAGYGMSSA-N	425.532	0.842	30	40	ICEB	
C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccccc2CS(=O)(=O)NC)cc1	14242108	PMRLIBNVGXUNTD-UHFFFAOYSA-N	435.527	0.577	30	40	ICEB	
COc1ccc(CCN2/C(=N/C(=O)COCC(=O)O)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	32501449	LIBZGSREACJJLZ-NOJWBWKLSA-N	442.515	0.436	30	40	ICEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C/C=N/N=C1/C(=O)Nc2ccccc21	9350978	GXOKBILPSUKTBD-LSFURLLWSA-N	434.460	0.841	30	40	ICEB	
Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@@H]2[C@@H]1[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O	33949394	DRKMHDAKULCOKQ-RCPOKICQSA-N	442.424	0.558	30	40	ICEB	biogenic,in-vitro
COCc1cc(C)n(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)c1C#N	408600190	WNBXQFBBJNIDPC-UHFFFAOYSA-N	440.416	0.912	30	40	ICEB	
NC1=C(c2nc3ccccc3c(=O)[nH]2)C(=O)CN1CCc1ccc(S(N)(=O)=O)cc1	8717918	IWMCMXTWAMKSNU-UHFFFAOYSA-N	425.470	0.325	30	40	ICEB	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O	36026114	ZLWBJQOLDVOZPO-XDHOZWIPSA-N	430.425	0.605	30	40	ICEB	
CCOC(=O)C1=NO[C@@H](Cc2c(/C=N\NC(N)=S)c(OC)c3c(c2OC)OCO3)C1	15085982	BLNXHKOIXRMBPO-PIPHKAODSA-N	438.462	0.850	30	40	ICEB	
CC(=O)N[C@H]1[C@H](O/N=C2/C(=O)N(CCC(C)C)c3ccc(C)cc32)O[C@@H](CO)[C@@H](O)[C@H]1O	10271811	ONWZAILBZBASBJ-YREXJAHUSA-N	449.504	0.052	30	40	ICEB