smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C)OC(=O)CCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	575409811	QYNINGPFVBXEGJ-UHFFFAOYSA-N	447.481	0.782	30	50	ICEA	
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	245255416	HKKSSKGBBKKMNU-WLAIWFCESA-N	427.453	0.905	30	50	ICEA	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	245255276	GXIJAMJERJSVDS-BECDQEIPSA-N	428.441	0.538	30	50	ICEA	
O=C(NCCN(CCNC(=O)C(F)(F)F)CCNC(=O)C(F)(F)F)C(F)(F)F	100439029	YFDXKLHAJTVRDJ-UHFFFAOYSA-N	434.259	0.324	30	50	ICEA	in-vitro
CCOC(=O)CN1CCN(S(=O)(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1	170006319	DXLCTRGDRIZDQT-UHFFFAOYSA-N	438.355	0.855	30	50	ICEA	
O=C1CC[C@H](N2Cc3ccc(CN=C4NS(=O)(=O)c5ccccc54)cc3C2=O)C(=O)N1	2325895695	GUEIYPLSGRVKRX-INIZCTEOSA-N	438.465	0.686	30	50	ICEA	
N#Cc1cccc(CCNC(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1	2325898246	YGJOLZVIZLAJJU-SFHVURJKSA-N	430.420	0.932	30	50	ICEA	
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	254305460	IVEMPCACOMNRGI-LGSORSDMSA-N	427.413	0.035	30	50	ICEA	
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	216272907	QXSOYPUOFNJBDA-ZTYXSZCMSA-N	438.476	0.162	30	50	ICEA	
C[C@@H]1c2cccc(O)c2CC2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	257358044	RJFCWCBRUMGZSK-WHXNICCCSA-N	430.457	0.012	30	50	ICEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O	245255689	KUVKOKYHHVKVFE-YEQDYQQDSA-N	427.453	0.905	30	50	ICEA	
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	245255414	HKKSSKGBBKKMNU-UTKBEKKJSA-N	427.453	0.905	30	50	ICEA	
NN=Cc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1	1775953667	ALJVTBWRUXUPFI-AZUAARDMSA-N	429.521	0.819	30	50	ICEA	
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	257347688	QGEFLDXKROJGHX-VXBDFZDNSA-N	433.542	0.671	30	50	ICEA	
NS(=O)(=O)c1ccc(/C=C/C(=O)c2ccc(S(=O)(=O)NCC(=O)O)cc2)c(F)c1	1875325255	KDKBLAFWJPJNCA-XBXARRHUSA-N	442.446	0.732	30	50	ICEA	
C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@@H]21	71766893	FLYVTVGTAFZSMM-BZIQKFTISA-N	435.816	0.899	30	50	ICEA	
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	257347899	YLESTPBBPINGTA-LNXUJFLQSA-N	433.542	0.671	30	50	ICEA	
C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	12518312	KOVBKOIVMRTMLG-UHFFFAOYSA-N	427.509	0.526	30	50	ICEA	
C[C@H]1c2cccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(=N)O)=C(O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	16052277	JBIWCJUYHHGXTC-AKNGSSGZSA-N	444.440	0.702	30	50	ICEA	biogenic,fda
C[C@@]1(O)c2c(Cl)ccc(O)c2C(=O)C2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)C[C@@H]3C[C@H]21	71766894	FLYVTVGTAFZSMM-XUHYOUIWSA-N	435.816	0.899	30	50	ICEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(C)(C)O[C@H]23)cc1	100824304	DJTYEGXHECVJDF-ORQFMDKSSA-N	438.458	0.668	30	50	ICEA	
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	257347237	AZLVLUVDAXJKAC-FDHLCPPCSA-N	447.396	0.375	30	50	ICEA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	214947171	UBITXOFSGXNPBW-UHFFFAOYSA-N	432.430	0.377	30	50	ICEA	in-vitro
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCC#C	96503363	MBRUWMSMSQUEOD-UHFFFAOYSA-N	446.537	0.402	30	50	ICEA	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	257347685	QGEFLDXKROJGHX-CDMHITIRSA-N	433.542	0.671	30	50	ICEA	
CC(C)OC[C@H](O)Cn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	35973957	NZXVQXQETDVZRY-CJGNEJFASA-N	445.436	0.563	30	50	ICEA	
C#CCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1501018270	UJZAUAJJDNQCEC-HNNXBMFYSA-N	427.413	0.083	30	50	ICEA	
CC(C)C[C@@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	4507487	VVGFLHRPYCTXGJ-IAGOWNOFSA-N	434.493	0.940	30	50	ICEA	
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	257347687	QGEFLDXKROJGHX-NKKQUVAQSA-N	433.542	0.671	30	50	ICEA	
N#Cc1cn[nH]c1C(=O)N1CCC[C@@H](OCc2cn([C@H](Cc3ccccc3)C(N)=O)nn2)C1	1875337889	IKUAEUCOKXYTQI-RTBURBONSA-N	448.487	0.963	30	50	ICEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	20878083	LXTMUTRDVRVJFE-KRWDZBQOSA-O	430.485	0.205	30	50	ICEA	
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	5765785	GDBQQVLCIARPGH-GVDBMIGSSA-N	426.562	0.015	30	50	ICEA	biogenic,in-vitro
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5nc(O)n[nH]5)CC4)cccc3C2=O)C(=O)N1	2325896960	LFEDDJMKPKBCDW-SFHVURJKSA-N	448.483	0.535	30	50	ICEA	
O=C(CN1CC[C@H](CO)[C@@H](O)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	225666526	RVJOTDHBKDZFIE-QAPCUYQASA-N	438.550	0.551	30	50	ICEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H]3OC(C)(C)O[C@@H]23)cc1	1698988	DJTYEGXHECVJDF-HJWJTTGWSA-N	438.458	0.668	30	50	ICEA	
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	257347239	AZLVLUVDAXJKAC-UPNYOHLSSA-N	447.396	0.375	30	50	ICEA	
CC(C)C[C@H]1[C@@H](C(=O)NCCCO)C[C@H]2CN(C(=O)c3ccc(C#N)nc3)CC(=O)N21	1857725787	MXPFEIHOEFDNBT-FHWLQOOXSA-N	427.505	0.539	30	50	ICEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	245255686	KUVKOKYHHVKVFE-DSYDYWTDSA-N	427.453	0.905	30	50	ICEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2=C(O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21	101172843	KQPOCGMQBDTBEP-UCQUAPCOSA-N	428.441	0.671	30	50	ICEA	
COCCNS(=O)(=O)c1ccc(C(=O)N2CCN(c3ccc(C#N)nc3)CC2)cc1	170618623	WLQHZGUVZVYKRP-UHFFFAOYSA-N	429.502	0.840	30	50	ICEA	
O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)NCCO)C(F)(F)F	8828803	LKTDHDVOURATOH-QMMMGPOBSA-N	442.206	0.312	30	50	ICEA	
C#CCn1cccc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325895266	OQYVIYQJPNLDKK-IBGZPJMESA-N	446.463	0.885	30	50	ICEA	
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	254305459	IVEMPCACOMNRGI-KOVIBMNRSA-N	427.413	0.035	30	50	ICEA	
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	257347238	AZLVLUVDAXJKAC-QGURMKCXSA-N	447.396	0.375	30	50	ICEA	
Cn1c(=O)c2c(nc(N/N=C/c3cc(Br)ccc3O)n2CCO)n(C)c1=O	5226301	XPCCBFGTMGKHKD-QGMBQPNBSA-N	437.254	0.340	30	50	ICEA	biogenic
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@@H]3CC(C(N)=O)=NO3)nnc12	225578931	VGZBYWMNJMFFFC-NSHDSACASA-N	441.473	0.069	30	50	ICEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2=C(O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]21	101172832	KQPOCGMQBDTBEP-VVPRGMGSSA-N	428.441	0.671	30	50	ICEA	
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	257347901	YLESTPBBPINGTA-XTZNXDLASA-N	433.542	0.671	30	50	ICEA	
O=C1CC[C@@H](N2Cc3ccc(CN=C4NS(=O)(=O)c5ccccc54)cc3C2=O)C(=O)N1	2325895696	GUEIYPLSGRVKRX-MRXNPFEDSA-N	438.465	0.686	30	50	ICEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1	33927009	MSTKKYMEVYLXEJ-FGJCKKKHSA-N	430.465	0.664	30	50	ICEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C#N)[C@@H]1c1ccncc1	8659851	BZVSPCCGVKYTFA-NIFLVVHWSA-N	431.477	0.691	30	50	ICEA	
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	254305458	IVEMPCACOMNRGI-CYXIPZEZSA-N	427.413	0.035	30	50	ICEA	
NC[C@H](C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O	606235256	LPNNWQSOQIRTRP-LJQANCHMSA-N	427.482	0.654	30	50	ICEA	
CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	4507483	VVGFLHRPYCTXGJ-SJORKVTESA-N	434.493	0.940	30	50	ICEA	
C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2nc(O)c3cnn(C)c3n2)CC1	952881132	QITNINSBJAINQS-CQSZACIVSA-N	431.497	0.205	30	50	ICEA	
C[C@@H]1c2cccc(O)c2CC2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	257358043	RJFCWCBRUMGZSK-PIXXFSSRSA-N	430.457	0.012	30	50	ICEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1	20878080	LXTMUTRDVRVJFE-QGZVFWFLSA-O	430.485	0.205	30	50	ICEA	
C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2nc(O)c3cnn(C)c3n2)CC1	952881131	QITNINSBJAINQS-AWEZNQCLSA-N	431.497	0.205	30	50	ICEA	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	245255279	GXIJAMJERJSVDS-YTFQLBJSSA-N	428.441	0.538	30	50	ICEA	
CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14540978	ICOBJDPHKWUDQT-UHFFFAOYSA-N	426.517	0.913	30	50	ICEA	
C#CCCC1(CCC(=O)N[C@H](C)c2ccc(S(=O)(=O)N=c3nnn(C)[nH]3)cc2)N=N1	2325886993	PTARYVQUPKVMRM-CYBMUJFWSA-N	430.494	0.966	30	50	ICEA	
NS(=O)(=O)CCOCC/N=C(/O)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O	328591968	ITDKMDAEFZTIOM-CYBMUJFWSA-N	425.463	0.071	30	50	ICEA	
CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	39577789	ZUMROTAQVRFEEU-QEPAMEFZSA-N	443.508	0.721	30	50	ICEA	
O=C(CN1CC[C@@H](CO)[C@H](O)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	252549839	RVJOTDHBKDZFIE-MAUKXSAKSA-N	438.550	0.551	30	50	ICEA	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO	29049396	FQYBTYFKOHPWQT-VGSWGCGISA-N	437.496	0.903	30	50	ICEA	in-vivo
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	257347916	YVLIWWNNHKTJTM-OCVXWSGYSA-N	427.413	0.239	30	50	ICEA	
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@]2(O)CC[C@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2	1772820254	KSDTVMYGKXHKCB-NOOVBMIQSA-N	438.429	0.160	30	50	ICEA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCC(=O)ON1C(=O)CCC1=O	100190358	OUSUWQYKZFQMST-PRXAMGSTSA-N	426.495	0.216	30	50	ICEA	
C[C@@H]1c2cccc(O)c2CC2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	257358042	RJFCWCBRUMGZSK-MOVRNOQBSA-N	430.457	0.012	30	50	ICEA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	257356283	HFOJRDYKYSIJQN-XSLAGTTESA-N	430.431	0.852	30	50	ICEA	
C[C@@H]1c2cccc(O)c2CC2=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	257358041	RJFCWCBRUMGZSK-JPTAGYAQSA-N	430.457	0.012	30	50	ICEA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	258837103	QZQUQXNQKWZDNM-UHFFFAOYSA-N	436.498	0.227	30	50	ICEA	
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	100815859	QXSOYPUOFNJBDA-YUDUXTHKSA-N	438.476	0.162	30	50	ICEA	
C#CCOCCOCCOCCOCCNC(=O)CCCCC[C@H]1NC(=O)N[C@H]1C	230492615	CQSNBVBVAYQBHF-RBUKOAKNSA-N	427.542	0.823	30	50	ICEA	
CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	34828278	QFPRQSDFIHEVAX-CJGNEJFASA-N	445.436	0.563	30	50	ICEA	
Nc1ncnc2c1nc(N/N=C\c1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	1772491091	AAMFNUBZOVLAEY-UBBXWFFUSA-N	436.432	0.014	30	50	ICEA	
CCS(=O)(=O)c1cccnc1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1	1532073	MEFOUWRMVYJCQC-UHFFFAOYSA-N	431.452	0.397	30	50	ICEA	biogenic,in-vitro
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	19701771	IVEMPCACOMNRGI-OFDJEBHLSA-N	427.413	0.035	30	50	ICEA	biogenic
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	35799639	CXCVEERYMJZMMM-WPINSWFRSA-N	426.425	0.456	30	50	ICEA	biogenic,in-vitro
CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	39577791	ZUMROTAQVRFEEU-HNJRTNGCSA-N	443.508	0.721	30	50	ICEA	
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	257347915	YVLIWWNNHKTJTM-JQXAXWGISA-N	427.413	0.239	30	50	ICEA	
O=C1Oc2ccccc2C(=O)/C1=C/NCC(O)CN/C=C1\C(=O)Oc2ccccc2C1=O	220974946	WMJMBKVVOMEUAA-LSQIQBGYSA-N	434.404	0.898	30	50	ICEA	
C#CC[C@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	253433054	REWGHOIZHYUXEH-RKCSUWQLSA-N	430.486	0.075	30	50	ICEA	
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	257347686	QGEFLDXKROJGHX-KPLJOXFWSA-N	433.542	0.671	30	50	ICEA	
C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	12518349	UMGHKCOPWNOBJV-UHFFFAOYSA-N	441.536	0.916	30	50	ICEA	
O=C(NCCO)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)NCCO)C(F)(F)F	8828804	LKTDHDVOURATOH-MRVPVSSYSA-N	442.206	0.312	30	50	ICEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5nc(O)n[nH]5)CC4)cccc3C2=O)C(=O)N1	2325896959	LFEDDJMKPKBCDW-GOSISDBHSA-N	448.483	0.535	30	50	ICEA	
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	257347914	YVLIWWNNHKTJTM-HETLPCNHSA-N	427.413	0.239	30	50	ICEA	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCO)cc1	38840367	WMUDQALOCQRYOE-UHFFFAOYSA-N	436.523	0.776	30	50	ICEA	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@@H]3OC(C)(C)O[C@@H]23)cc1	13550951	DJTYEGXHECVJDF-LLLHUVSDSA-N	438.458	0.668	30	50	ICEA	
Nc1ncnc2c1nc(N/N=C\c1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1772491090	AAMFNUBZOVLAEY-RVZRJWCOSA-N	436.432	0.014	30	50	ICEA	
O=C(CN1CC[C@@H](CO)[C@@H](O)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	225666501	RVJOTDHBKDZFIE-YJBOKZPZSA-N	438.550	0.551	30	50	ICEA	
O=C(ON1C(=O)CCC1=O)c1ccnc(-c2cc(C(=O)ON3C(=O)CCC3=O)ccn2)c1	60291373	FEQOUBVDJCANJO-UHFFFAOYSA-N	438.352	0.585	30	50	ICEA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	215979839	HFOJRDYKYSIJQN-MHORFTMASA-N	430.431	0.852	30	50	ICEA	
N#Cc1cn[nH]c1C(=O)N1CCC[C@H](OCc2cn([C@H](Cc3ccccc3)C(N)=O)nn2)C1	1875337888	IKUAEUCOKXYTQI-RBUKOAKNSA-N	448.487	0.963	30	50	ICEA	
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	245255412	HKKSSKGBBKKMNU-TXZXVSOSSA-N	427.453	0.905	30	50	ICEA	
O=C1CC[C@@H](N2C(=O)c3ccc(C#CCNc4ncnn5cccc45)cc3C2=O)C(=O)N1	2325898037	QEQPMGBYYYPMLE-QGZVFWFLSA-N	428.408	0.594	30	50	ICEA	
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	257347898	YLESTPBBPINGTA-IZYXGFLNSA-N	433.542	0.671	30	50	ICEA	
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	100815862	QXSOYPUOFNJBDA-KXKVQDCLSA-N	438.476	0.162	30	50	ICEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C#N)[C@@H]1c1cccnc1	3663055	HJFIULLLRWQZBM-STKCSNAVSA-N	431.477	0.691	30	50	ICEA	
C=CCOCCN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1[C@H]3[C@@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]21	244719194	LYPUKYVKCBVAFZ-YCQLZZSQSA-N	440.496	0.656	30	50	ICEA	
Cn1c(=O)c2c(nc(Br)n2CC=NNc2ccc(C(=O)O)cc2)n(C)c1=O	252679512	NOTUZTVWJNEQAB-UHFFFAOYSA-N	435.238	0.992	30	50	ICEA	
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	216272989	QXSOYPUOFNJBDA-RWHKXBQASA-N	438.476	0.162	30	50	ICEA	
N#Cc1cc(C#N)c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)C2)nc1N	18227772	XAZCKVHWTFFEBA-UHFFFAOYSA-N	428.499	0.990	30	50	ICEA	
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	5765847	GDBQQVLCIARPGH-ZACQAIPSSA-N	426.562	0.015	30	50	ICEA	biogenic,in-vitro
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	71770625	HFOJRDYKYSIJQN-FJIDUMEYSA-N	430.431	0.852	30	50	ICEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	245255688	KUVKOKYHHVKVFE-RNRFUCPFSA-N	427.453	0.905	30	50	ICEA	
N#Cc1c(SCC(=O)N2CCOCC2)nsc1SCC(=O)N1CCOCC1	2387508	LUUSAYQHOAEYJT-UHFFFAOYSA-N	428.561	0.917	30	50	ICEA	
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	257347917	YVLIWWNNHKTJTM-XYSYAEJPSA-N	427.413	0.239	30	50	ICEA	
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1	2381596	FMGZEUWROYGLAY-UHFFFAOYSA-N	434.818	0.382	30	50	ICEA	endogenous,in-man
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	4507486	VVGFLHRPYCTXGJ-DLBZAZTESA-N	434.493	0.940	30	50	ICEA	
CCOC(=O)c1cc(Cl)cc(S(=O)(=O)NCCn2cc(C#N)c(O)nc2=O)c1	1875326514	JWPZBBVDSDGJAO-UHFFFAOYSA-N	426.838	0.629	30	50	ICEA	
NS(=O)(=O)NCCNc1nonc1/C(=N/O)Nc1ccc(F)c(Br)c1	113208009	FBKMWOJEPMPVTQ-UHFFFAOYSA-N	438.239	0.424	30	50	ICEA	investigational
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	71770624	HFOJRDYKYSIJQN-MLHJIOFPSA-N	430.431	0.852	30	50	ICEA	
Cc1c(C#N)c(=O)n(Cc2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n1C1CC1	1875347428	UFHVOFLTPGVXAM-UHFFFAOYSA-N	430.486	0.594	30	50	ICEA	
C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1[C@@H]2[C@@H]2C=C[C@H]1[C@@H]1C(=O)N(CCOCC=C)C(=O)[C@H]21	244719193	LYPUKYVKCBVAFZ-RWFPPTNKSA-N	440.496	0.656	30	50	ICEA	
CC(C)OC[C@@H](O)Cn1c(N/N=C\c2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	39942926	NZXVQXQETDVZRY-MWUGMZIQSA-N	445.436	0.563	30	50	ICEA	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccccc3)CN2)cc1	12379688	HBPHOVMLGLNVIU-UHFFFAOYSA-N	445.501	0.957	30	50	ICEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2=C(O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]21	101172840	KQPOCGMQBDTBEP-DATCIVTLSA-N	428.441	0.671	30	50	ICEA	
CCn1c(N/N=C2\C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	5295915	RBVORYWPJQICEA-UHFFFAOYSA-N	432.238	0.974	30	50	ICEA	
O=C1CC[C@H](N2C(=O)c3ccc(C#CCNc4ncnn5cccc45)cc3C2=O)C(=O)N1	2325898036	QEQPMGBYYYPMLE-KRWDZBQOSA-N	428.408	0.594	30	50	ICEA	
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	257347900	YLESTPBBPINGTA-RYGJTMDHSA-N	433.542	0.671	30	50	ICEA	
C=CCn1c(=O)c2ccccc2n2c(SCC(=O)NC[C@H]3CC(C(N)=O)=NO3)nnc12	225578902	VGZBYWMNJMFFFC-LLVKDONJSA-N	441.473	0.069	30	50	ICEA	
C#CCn1cccc1C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325895267	OQYVIYQJPNLDKK-LJQANCHMSA-N	446.463	0.885	30	50	ICEA	
C=CCOCCN1C(=O)[C@H]2[C@@H]3[C@H]([C@@H]4C=C[C@H]3[C@@H]3C(=O)N(CCOCC=C)C(=O)[C@H]43)[C@H]2C1=O	244719192	LYPUKYVKCBVAFZ-GBGOZXPFSA-N	440.496	0.656	30	50	ICEA	
NS(=O)(=O)CCOCC/N=C(/O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O	328591969	ITDKMDAEFZTIOM-ZDUSSCGKSA-N	425.463	0.071	30	50	ICEA	
Nc1ncnc2c1nc(N/N=C\c1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	1772491089	AAMFNUBZOVLAEY-FWUWZZHJSA-N	436.432	0.014	30	50	ICEA	
N#Cc1ccc(N2CC[C@@H]3C[C@H](N4CCOCC4)CC[C@@]3(C(=O)NCC(N)=O)C2)nc1	1857671764	OZEPVJGJFAXJIY-JBYIUTFZSA-N	426.521	0.252	30	50	ICEA	
C=CCOCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1[C@@H]2[C@H]2C=C[C@@H]1[C@H]1C(=O)N(CCOCC=C)C(=O)[C@@H]21	244719191	LYPUKYVKCBVAFZ-CGPUTVHZSA-N	440.496	0.656	30	50	ICEA	
N#Cc1cccc(CCNC(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1	2325898245	YGJOLZVIZLAJJU-GOSISDBHSA-N	430.420	0.932	30	50	ICEA	
C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CCN1CCOCC1)c(=O)n2C	12519145	SANKBFBQCSUFKD-UHFFFAOYSA-N	441.536	0.725	30	50	ICEA	
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	245255410	HKKSSKGBBKKMNU-OEQINFITSA-N	427.453	0.905	30	50	ICEA	
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	13736613	CXCVEERYMJZMMM-DOCRCCHOSA-N	426.425	0.456	30	50	ICEA	biogenic,in-vitro
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(N)n[nH]3)C(=O)[C@]12C	409414422	VGUAKSIQOXPFLO-CDDKBXLESA-N	439.428	1.059	30	50	ICEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3cccnc3)c2=O)=C(C#N)[C@H]1c1cccnc1	3663053	HJFIULLLRWQZBM-VHEJECIDSA-N	431.477	0.691	30	50	ICEA	
CC(=O)N[C@@H]1[C@H](Oc2ccccc2/C=C/C(=O)c2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1O	245255687	KUVKOKYHHVKVFE-QJRYBTFYSA-N	427.453	0.905	30	50	ICEA	
CCOC(=O)C1=C(N)n2c(s/c(=C\c3ccncc3)c2=O)=C(C#N)[C@H]1c1ccncc1	8659852	BZVSPCCGVKYTFA-ZFOVBUMHSA-N	431.477	0.691	30	50	ICEA	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(=O)NO	4507482	VVGFLHRPYCTXGJ-IRXDYDNUSA-N	434.493	0.940	30	50	ICEA	in-vitro
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2=C(O)[C@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@H]21	101172834	KQPOCGMQBDTBEP-VMWPIQOISA-N	428.441	0.671	30	50	ICEA	
C#CCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1501018271	UJZAUAJJDNQCEC-OAHLLOKOSA-N	427.413	0.083	30	50	ICEA	
N#Cc1cn[nH]c1C(=O)N1CCC[C@@H](OCc2cn([C@@H](Cc3ccccc3)C(N)=O)nn2)C1	1875337886	IKUAEUCOKXYTQI-MOPGFXCFSA-N	448.487	0.963	30	50	ICEA	
C#CC[C@@H]1NC(=O)N(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)C1=O	253433055	REWGHOIZHYUXEH-ZGUWOUCSSA-N	430.486	0.075	30	50	ICEA	
CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	34828279	QFPRQSDFIHEVAX-MWUGMZIQSA-N	445.436	0.563	30	50	ICEA	
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	13660217	SLYDIPAXCVVRNY-UOWMTANKSA-N	431.441	0.003	30	50	ICEA	biogenic,in-vitro
O=C(C=C1NCCc2cc3c(cc21)OCO3)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	2082926595	UJRJFIJFGQZSKX-CYBMUJFWSA-N	431.470	0.637	30	50	ICEA	
N#Cc1ncn(C2CCN(C(=O)c3cccc(-n4cc(CN5CCNC5=O)nn4)c3)CC2)n1	2325843978	VDUBTROFEZEACJ-UHFFFAOYSA-N	446.475	0.733	30	50	ICEA	
O=C(C=C1NCCc2cc3c(cc21)OCO3)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	2082926596	UJRJFIJFGQZSKX-ZDUSSCGKSA-N	431.470	0.637	30	50	ICEA	
O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)ON1C(=O)CCC1=O	1772715367	AEYXDNWQPOLYCW-UHFFFAOYSA-N	441.437	0.046	30	50	ICEA	
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	4556664	GDBQQVLCIARPGH-BBWFWOEESA-N	426.562	0.015	30	50	ICEA	biogenic,in-vitro
N#Cc1cn[nH]c1C(=O)N1CCC[C@H](OCc2cn([C@@H](Cc3ccccc3)C(N)=O)nn2)C1	1875337887	IKUAEUCOKXYTQI-OALUTQOASA-N	448.487	0.963	30	50	ICEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1	33927010	MSTKKYMEVYLXEJ-DGKJUAPTSA-N	430.465	0.664	30	50	ICEA	
C#CCOCCOCCN(CCOCCOCC#C)CCOCCOCCC(=O)O	616568181	JVZDIWKKKCXHEA-UHFFFAOYSA-N	429.510	0.129	30	50	ICEA	
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOC(=O)ON1C(=O)CCC1=O	725239492	RDPYDXXYIRLZAG-UHFFFAOYSA-N	448.429	0.597	30	50	ICEA	
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	216168524	AZLVLUVDAXJKAC-JWCRBUBESA-N	447.396	0.375	30	50	ICEA	
O=C(CN1CC[C@H](CO)[C@H](O)C1)Nc1cccc(S(=O)(=O)/N=C2/CCCCCN2)c1	252549836	RVJOTDHBKDZFIE-CRAIPNDOSA-N	438.550	0.551	30	50	ICEA	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	245255277	GXIJAMJERJSVDS-FYRHBKIPSA-N	428.441	0.538	30	50	ICEA	
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	4095672	GDBQQVLCIARPGH-ULQDDVLXSA-N	426.562	0.015	30	50	ICEA	biogenic,in-vivo
NC[C@@H](C(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)S(=O)(=O)O	606235255	LPNNWQSOQIRTRP-IBGZPJMESA-N	427.482	0.654	30	50	ICEA	
C#CCCC1(CCC(=O)N[C@@H](C)c2ccc(S(=O)(=O)N=c3nnn(C)[nH]3)cc2)N=N1	2325886994	PTARYVQUPKVMRM-ZDUSSCGKSA-N	430.494	0.966	30	50	ICEA	
C[C@@H]1c2cccc(O)c2C(=O)C2=C(O)[C@@H]3C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	245255278	GXIJAMJERJSVDS-MVWPGEROSA-N	428.441	0.538	30	50	ICEA	
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	205407925	IVEMPCACOMNRGI-JSRISWLKSA-N	427.413	0.035	30	50	ICEA	in-vitro