smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C#CCCCC(=O)NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	230491995	BMIRHLAYBWVOOC-WFXMLNOXSA-N	468.620	0.781	30	50	JCEA	in-vitro
[N-]=[N+]=NCCOCCOCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	100008326	WXKOAPGNZNSYPW-UHFFFAOYSA-N	476.483	0.394	30	50	JCEA	
C=CCOC[C@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	170624478	UNKXPJKZBWQGLV-LJQANCHMSA-N	468.558	0.319	30	50	JCEA	
CCOC(=O)[C@H]1[C@H]2C(=NO)[C@H]3[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]3C(=NO)[C@H]2[C@H]1C(=O)OCC	37250103	GUAKCDNDHNZMAY-OQKXLLOCSA-N	482.486	0.870	30	50	JCEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3CS(=O)(=O)C[C@@H]3O)C[C@H]1C)C2=O	888089578	OWQSLDZMSKHTBF-FEHMCHFDSA-N	471.915	0.911	30	50	JCEA	
COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	17148738	GRFGGNPMGJMPKR-KWJLSGNOSA-N	479.497	0.723	30	50	JCEA	
O=C1CC[C@H](N2C(=O)c3cccc(NCCCCNC(=O)N=C4CCON4)c3C2=O)C(=O)N1	2325898048	QRMWUHUCLZKHQV-AWEZNQCLSA-N	456.459	0.313	30	50	JCEA	
NNC(=S)N/N=C(\C(=O)Nc1cc(Cl)c(Cl)cc1Cl)C1C(=O)NC(=S)NC1=O	102299796	QFJJWQYSMQOWIE-UYOCIXKTSA-N	482.762	0.426	30	50	JCEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3CS(=O)(=O)C[C@@H]3O)C[C@@H]1C)C2=O	888089579	OWQSLDZMSKHTBF-KVIFIABASA-N	471.915	0.911	30	50	JCEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(C(=O)NC[C@@H]5CCC(=O)N5)CC4)cccc3C2=O)C(=O)N1	2325896791	HBHBZPKOWGBNDY-GHTZIAJQSA-N	491.548	0.499	30	50	JCEA	
CNC(=O)N[C@H](C)C(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325896831	IDFCBQSXHSOVKH-FOIQADDNSA-N	479.537	0.355	30	50	JCEA	
C#CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC#C	258833699	LGMGZRHYRPWDIM-UHFFFAOYSA-N	490.590	0.419	30	50	JCEA	in-vitro
COc1ccc(OC[C@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9444437	HMPNPVUXCQLWQQ-KWJLSGNOSA-N	479.497	0.723	30	50	JCEA	
COc1cc([N+](=O)[O-])cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O	36237481	VCEACVHPCWFONL-UDWIEESQSA-N	460.451	0.613	30	50	JCEA	
C=CCN1C[C@@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)CC1=O	14543126	DEVNBKVFACOMPE-LEWJYISDSA-N	466.542	0.606	30	50	JCEA	
O=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	25726441	ZFTDWXNWWOYVDC-ATHZZZLWSA-N	456.488	0.851	30	50	JCEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@@H]12	34800280	CYDMQBQPVICBEU-CJFIEQAXSA-N	478.885	0.439	30	50	JCEA	
CN(C)[C@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	140443827	WKZUQOQLOHMCQC-YAOQUGGBSA-N	478.885	0.282	30	50	JCEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(C(=O)NC[C@@H]5CCC(=O)N5)CC4)cccc3C2=O)C(=O)N1	2325896792	HBHBZPKOWGBNDY-RXVVDRJESA-N	491.548	0.499	30	50	JCEA	
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N(C)CCO)ccc1-2	2234208	ANRLXXGZJFTJHC-UHFFFAOYSA-N	469.541	0.119	30	50	JCEA	
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N	575623810	ZTYSXMGILYNNJX-UHFFFAOYSA-N	493.524	1.563	30	50	JCEA	in-vitro
COc1ccccc1NC(=O)C(=O)NCC#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325897669	DACMZUUAIWHNQX-SFHVURJKSA-N	488.456	0.203	30	50	JCEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@H]12	261361547	PHMPSHIUYYLXKR-IUROBOEJSA-N	459.411	0.029	30	50	JCEA	
NC(=O)c1cnc(N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325897230	RJTWCEFNPAULTA-HXUWFJFHSA-N	472.505	0.605	30	50	JCEA	
Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1C[C@@H](OS(=O)(=O)c2c(C)nn(C)c2C)CN1C	253425210	BKONLWWOCWAXBA-JKSUJKDBSA-N	474.609	0.144	30	50	JCEA	
CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)/N=C(\O)Nc1nc(OC)cc(OC)n1	6057247	RBSXHDIPCIWOMG-UHFFFAOYSA-N	470.489	0.650	30	50	JCEA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@@H]2SC1	22001593	JYXACOFERDBGGQ-PBHICJAKSA-N	472.589	0.784	30	50	JCEA	
N=C(N/N=C/c1ccncc1)c1nonc1NCNc1nonc1C(=N)N/N=C/c1ccncc1	21965355	RKERUHFQUMGLTH-AGGYBRLQSA-N	474.449	0.622	30	50	JCEA	
O=C(C#Cc1ccc2c(c1)OCO2)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325895236	HTRRCCMSVUWGJU-IBGZPJMESA-N	487.468	0.917	30	50	JCEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@H](O)COc1ccccc1	18203417	YVYASQSUQMXPED-ZDUSSCGKSA-N	475.465	0.632	30	50	JCEA	
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	256008916	WIPJJKKTCDJFST-FCGDIQPGSA-N	479.442	0.879	30	50	JCEA	
CC1=NOC(=O)[C@@H]1CC(=O)N[C@H]1CN(C(=O)CCN2C(=O)CCC2=O)CCc2ccccc21	1875360471	IDTCLTCOIBNDCB-MSOLQXFVSA-N	454.483	0.707	30	50	JCEA	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3	255221709	JSKLOHJUYDOADP-DQGZFUNPSA-N	494.581	0.448	30	50	JCEA	biogenic
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)c3n[nH]c(N)n3)C(=O)[C@@]12C	253409563	MAPPLUJYMIEPLE-XLIBHFEYSA-N	496.480	0.289	30	50	JCEA	biogenic
C=CCN1C[C@@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)CC1=O	14543127	DEVNBKVFACOMPE-SFTDATJTSA-N	466.542	0.606	30	50	JCEA	
NC(N)=NCCC[C@@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O	208239492	ZWWMEDURALZMEV-LLVKDONJSA-N	497.584	0.790	30	50	JCEA	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	22054932	CYDMQBQPVICBEU-XRZQSNOTSA-N	478.885	0.439	30	50	JCEA	biogenic,in-vitro
COC(=O)C[C@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cnn(C)c2)=C(O)C1=O)c1cnn(C)c1	217963480	QAVLKWWZSSHTTE-OKILXGFUSA-N	472.454	0.923	30	50	JCEA	biogenic
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	257173766	WSBAGDDNVWTLOM-FJCGTCGYSA-N	496.641	0.825	30	50	JCEA	
Cn1ccnc1[C@](O)(CCNC(=O)CON=C1NS(=O)(=O)c2ccccc21)C(F)(F)F	1875257895	HIADYYHHFGIOGE-MRXNPFEDSA-N	461.422	0.347	30	50	JCEA	
C#Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1	2325897963	NYTPHRWAWYBCBK-FQEVSTJZSA-N	486.484	0.757	30	50	JCEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	254290261	WSBAGDDNVWTLOM-SFTWUPGVSA-N	496.641	0.825	30	50	JCEA	
O=C(/C=C\c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257346853	BPVXATHZOJEZKG-GCGUKPHSSA-N	452.843	0.826	30	50	JCEA	
COC(=O)C[C@@H](C1=C(O)C(=O)C([C@H](CC(=O)OC)c2cnn(C)c2)=C(O)C1=O)c1cnn(C)c1	217963396	QAVLKWWZSSHTTE-ZIAGYGMSSA-N	472.454	0.923	30	50	JCEA	biogenic
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	64857852	UVGHPGOONBRLCX-LPMFXHHGSA-N	454.549	0.996	30	50	JCEA	in-vitro
C#CCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1501018211	CWEPVHMTILTQIG-KRWDZBQOSA-N	471.466	0.099	30	50	JCEA	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	95818277	WSBAGDDNVWTLOM-OQPOSEDYSA-N	496.641	0.825	30	50	JCEA	
COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	17148735	GRFGGNPMGJMPKR-YEEYNWEUSA-N	479.497	0.723	30	50	JCEA	
CO[C@@H]1O[C@H]([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1	19899020	PFNZAXDUNVOOLI-AAGQGRHCSA-N	492.550	0.946	30	50	JCEA	
C=CCOC[C@@H](O)Cn1c(N2CCN(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C	170624477	UNKXPJKZBWQGLV-IBGZPJMESA-N	468.558	0.319	30	50	JCEA	
C#CCSCC(=O)NS(=O)(=O)c1nc(C(=O)NCCN2CCC(OC)CC2)n2ccccc12	1875342610	ZTGWPNFVEZYFCT-UHFFFAOYSA-N	493.611	0.346	30	50	JCEA	
COc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1	248020947	HSEZZMYMNDZPIK-GDJIYFAZSA-O	453.479	0.986	30	50	JCEA	biogenic
O=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCS	44583776	SKYJRDAORYSCAL-UHFFFAOYSA-N	458.570	0.524	30	50	JCEA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1	22001601	JYXACOFERDBGGQ-WMLDXEAASA-N	472.589	0.784	30	50	JCEA	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O	252494873	OHCCJDCXGVSWSO-WWXRUBGDSA-N	496.597	0.240	30	50	JCEA	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257346854	BPVXATHZOJEZKG-SUNLWBBOSA-N	452.843	0.826	30	50	JCEA	
CCOC(=O)[C@H]1[C@H]2C(=NO)[C@H]3[C@@H](C(=O)OCC)[C@@H](C(=O)OCC)[C@@H]3C(=NO)[C@@H]2[C@H]1C(=O)OCC	37250097	GUAKCDNDHNZMAY-YELWJHFDSA-N	482.486	0.870	30	50	JCEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@H]3C[C@H]12	11616917	PHMPSHIUYYLXKR-VLHFWVDLSA-N	459.411	0.029	30	50	JCEA	biogenic
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3CS(=O)(=O)C[C@H]3O)C[C@H]1C)C2=O	888089581	OWQSLDZMSKHTBF-YINRHZGMSA-N	471.915	0.911	30	50	JCEA	
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3C[C@@H]12	254630023	FZYOHMSABALXDR-YXKJITEASA-N	460.870	0.326	30	50	JCEA	
CO[C@@H]1O[C@H]([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@@H]1NC(=O)c1ccccc1	39945482	PFNZAXDUNVOOLI-GRBVSQBPSA-N	492.550	0.946	30	50	JCEA	
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCCCCC(=O)ON1C(=O)CCC1=O	59228066	UVGHPGOONBRLCX-NJSLBKSFSA-N	454.549	0.996	30	50	JCEA	in-vitro
CC1=NOC(=O)[C@H]1CC(=O)N[C@H]1CN(C(=O)CCN2C(=O)CCC2=O)CCc2ccccc21	1875360475	IDTCLTCOIBNDCB-ROUUACIJSA-N	454.483	0.707	30	50	JCEA	
COC(=O)C[C@H](C1=C(O)C(=O)C([C@@H](CC(=O)OC)c2cnn(C)c2)=C(O)C1=O)c1cnn(C)c1	217963563	QAVLKWWZSSHTTE-KBPBESRZSA-N	472.454	0.923	30	50	JCEA	biogenic
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1	22001607	JYXACOFERDBGGQ-RHSMWYFYSA-N	472.589	0.784	30	50	JCEA	in-vitro
CO[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253499290	DYNSMQWMUMIXJH-UHZRXMQZSA-N	474.484	0.867	30	50	JCEA	biogenic
CC1=NOC(=O)[C@H]1CC(=O)N[C@@H]1CN(C(=O)CCN2C(=O)CCC2=O)CCc2ccccc21	1875360552	IDTCLTCOIBNDCB-ZWKOTPCHSA-N	454.483	0.707	30	50	JCEA	
COc1ccccc1NC(=O)C(=O)NCC#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325897668	DACMZUUAIWHNQX-GOSISDBHSA-N	488.456	0.203	30	50	JCEA	
CC(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	19881065	ZNRPIQNWLHHESI-YFYQMDMQSA-N	488.467	0.340	30	50	JCEA	
CNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCCN(C(=O)COCc3ccc(C#N)cc3)C2)o1	2325828828	SDAACGDINDKYQN-KRWDZBQOSA-N	460.512	0.997	30	50	JCEA	
C[C@@H](CN=C(NCc1cn(C)c(=O)nc1O)N[C@H]1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1	2325852686	OJJXJNSUVOBMTE-BBRMVZONSA-N	483.978	0.829	30	50	JCEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3cc(=O)n(C)c(=O)n3C)C(=O)[C@@]12C	253397942	BTSGTGJSSKMDBQ-JHSVMATKSA-N	495.488	0.756	30	50	JCEA	biogenic
NC(=O)c1cnc(N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)cn1	2325897229	RJTWCEFNPAULTA-FQEVSTJZSA-N	472.505	0.605	30	50	JCEA	
Cc1ccccc1OC[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8990060	NXKANDSXAHTEHH-CQSZACIVSA-N	489.492	0.940	30	50	JCEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NCC(=O)O)C(=O)[C@@]12C	253403367	HCZPZJDWYSBCSP-OZOJFGJPSA-N	458.423	0.359	30	50	JCEA	biogenic
O=C1CC[C@@H](N2C(=O)c3ccc(C#CCNC(=O)C(=O)Nc4ccc(F)cc4)cc3C2=O)C(=O)N1	2325897708	FORVDBAZXQJVJC-GOSISDBHSA-N	476.420	0.333	30	50	JCEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	254290249	WSBAGDDNVWTLOM-CIJUJVBKSA-N	496.641	0.825	30	50	JCEA	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257355097	LRJUYAVTHIEHAI-ZEXZWQLNSA-N	496.641	0.825	30	50	JCEA	
O=[N+]([O-])c1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c([N+](=O)[O-])c1	16133993	JWWTYJFCBODYTO-YBFXNURJSA-N	475.422	0.513	30	50	JCEA	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)O	71767170	RICIHPWBVUXZED-LSDHHAIUSA-N	452.468	0.383	30	50	JCEA	
ON=C1c2nn(/N=C/c3ccc(O)cc3O)nc2C(=NO)c2nn(/N=C/c3ccc(O)cc3O)nc21	104246515	NOSFAGZCNDTRCO-HHKWAPLISA-N	490.396	0.223	30	50	JCEA	
C#CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	96308774	SKMJWNZZFUDLKQ-BJLQDIEVSA-N	457.593	0.528	30	50	JCEA	in-vitro
CNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCN(C(=O)COCc3ccc(C#N)cc3)C2)o1	2325828829	SDAACGDINDKYQN-QGZVFWFLSA-N	460.512	0.997	30	50	JCEA	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	257355095	LRJUYAVTHIEHAI-LOWBSUHUSA-N	496.641	0.825	30	50	JCEA	
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	201897755	HHPGGUMKDXTEDQ-UHFFFAOYSA-N	462.496	0.575	30	50	JCEA	
C[C@H](CN=C(NCc1cn(C)c(=O)nc1O)N[C@H]1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1	2325852687	OJJXJNSUVOBMTE-CJNGLKHVSA-N	483.978	0.829	30	50	JCEA	
C=CC[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	39070505	GSOICJVNRBXMLC-SRHPJPHMSA-N	473.475	0.357	30	50	JCEA	
N#Cc1c[nH]c(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)s1	2325897846	KLLWMFSFPWVEJX-HNNXBMFYSA-N	495.521	0.852	30	50	JCEA	
CO[C@@H]1[C@@H]([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)O[C@@H](OC)[C@H]1NC(=O)c1ccccc1	39945483	PFNZAXDUNVOOLI-BPDSMXLESA-N	492.550	0.946	30	50	JCEA	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	252669539	HVFLCNVBZFFHBT-CXAGYDPISA-O	481.580	0.055	30	50	JCEA	
O=C[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O[C@H](O)[C@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]1O	25726435	ZFTDWXNWWOYVDC-ULWXNGGWSA-N	456.488	0.851	30	50	JCEA	
COCCNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCOC)ccc1-2	2332759	QJYTZJJXEZYMBM-UHFFFAOYSA-N	469.541	0.743	30	50	JCEA	
N#Cc1ccc(CN2CCCN(CC(=O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)CC2)cc1	247692742	XJMMFTRAHUDHKY-QFIPXVFZSA-N	459.616	0.397	30	50	JCEA	
C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4CC[C@]3(C2)[C@@H]1O	261492238	OHCCJDCXGVSWSO-XWFXMSJPSA-N	496.597	0.240	30	50	JCEA	biogenic
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	254290256	WSBAGDDNVWTLOM-GXCHKRRASA-N	496.641	0.825	30	50	JCEA	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@@H]3C[C@H]12	86860183	CYDMQBQPVICBEU-VGHGHDGYSA-N	478.885	0.439	30	50	JCEA	
COCCNC(=O)CN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253403362	HCRLEQVWZMVKCR-LJJIPZOBSA-N	458.467	0.921	30	50	JCEA	biogenic
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(ccc([N+](=O)[O-])c4O)C[C@H]3C[C@@H]12	13736631	IEJWCNPEOOQYLP-CROFIWJMSA-N	459.411	0.029	30	50	JCEA	in-vitro
CC1=NOC(=O)[C@@H]1CC(=O)N[C@@H]1CN(C(=O)CCN2C(=O)CCC2=O)CCc2ccccc21	1875360473	IDTCLTCOIBNDCB-QZTJIDSGSA-N	454.483	0.707	30	50	JCEA	
CC(C)OC[C@H](O)Cn1c(N/N=C2/Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	5917448	JZVWPCQMASKPJQ-MWVPELEOSA-N	455.475	0.172	30	50	JCEA	
O=C1CC[C@H](N2C(=O)c3ccc(C#CCNC(=O)C(=O)Nc4ccc(F)cc4)cc3C2=O)C(=O)N1	2325897709	FORVDBAZXQJVJC-SFHVURJKSA-N	476.420	0.333	30	50	JCEA	
CC(C)(CO)NS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC(C)(C)CO)ccc1-2	2818155	MGCNNIGEMOYYGR-UHFFFAOYSA-N	497.595	0.992	30	50	JCEA	
C=CC[C@@H](OC(C)=O)[C@H](NC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O	43763077	GSOICJVNRBXMLC-SYAJIYQZSA-N	473.475	0.357	30	50	JCEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12	100036924	FMTDIUIBLCQGJB-SEYHBJAFSA-N	464.858	0.265	30	50	JCEA	biogenic,fda
C#CCn1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1	2325898132	UHCBNGLLNOKBCD-GOSISDBHSA-N	491.508	0.931	30	50	JCEA	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(N)n1	3871923	HVFLCNVBZFFHBT-ZKDACBOMSA-O	481.580	0.055	30	50	JCEA	fda
CC1(C)O[C@H]2OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc3ccccc3)[C@H]2O1	100054563	REPCZRIZHPZZRA-PMPSAXMXSA-N	466.530	0.771	30	50	JCEA	in-vitro
C=CCn1c(SCC(=O)NCc2ccc(C(=O)OCC)o2)nc2c1c(=O)n(C)c(=O)n2C	12411125	NRRPNWUTOJHFNO-UHFFFAOYSA-N	461.500	0.798	30	50	JCEA	
NC(=S)N/N=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	102954421	YIHDQTGXWLBMOO-UEMQISARSA-N	471.411	0.820	30	50	JCEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21	28541549	LBRPLJCNRZUXLS-IUNANRIWSA-N	498.532	0.473	30	50	JCEA	biogenic,in-vitro
Cn1nncc1NC(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325897189	QQAHPFGPASDGHN-IBGZPJMESA-N	475.509	0.872	30	50	JCEA	
CO[C@@H]1O[C@H]([C@@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1	19899019	PFNZAXDUNVOOLI-MTSAVCEVSA-N	492.550	0.946	30	50	JCEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1OC	33927011	ONWKVRZKCQSZOK-JKSPXGIVSA-N	460.491	0.672	30	50	JCEA	
COc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1OC	33927012	ONWKVRZKCQSZOK-ZOTMMLKWSA-N	460.491	0.672	30	50	JCEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	254290266	WSBAGDDNVWTLOM-VFCGQZNESA-N	496.641	0.825	30	50	JCEA	
CN(C)[C@H]1C(=O)/C(=C(\N)O)C(=O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	109563373	WKZUQOQLOHMCQC-DJHBDZNZSA-N	478.885	0.282	30	50	JCEA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[N+](=O)[O-])C(=O)O	71767169	RICIHPWBVUXZED-GJZGRUSLSA-N	452.468	0.383	30	50	JCEA	
CCOC(=O)[C@H]1[C@H]2C(=NO)[C@@H]3[C@H](C(=NO)[C@@H]2[C@H]1C(=O)OCC)[C@H](C(=O)OCC)[C@@H]3C(=O)OCC	230114435	GUAKCDNDHNZMAY-JYGXICSKSA-N	482.486	0.870	30	50	JCEA	
O=C(/C=C\c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	257346855	BPVXATHZOJEZKG-UYDYWECFSA-N	452.843	0.826	30	50	JCEA	
COc1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1	248020972	HSEZZMYMNDZPIK-WHLCRQNOSA-O	453.479	0.986	30	50	JCEA	biogenic
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=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]12	4149268	RNIADBXQDMCFEN-IWVLMIASSA-N	476.869	0.059	30	50	JCEA	in-vitro
C#Cc1cccc(NC(=O)C(=O)NCCCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1	2325897964	NYTPHRWAWYBCBK-HXUWFJFHSA-N	486.484	0.757	30	50	JCEA	
C[C@@H](CN=C(NCc1cn(C)c(=O)nc1O)N[C@@H]1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1	2325852689	OJJXJNSUVOBMTE-XJKSGUPXSA-N	483.978	0.829	30	50	JCEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCNC(=O)c3n[nH]c(=N)[nH]3)C(=O)[C@]12C	409413885	MAPPLUJYMIEPLE-LEBWJFOGSA-N	496.480	0.119	30	50	JCEA	
C#CCn1cc(NC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1	2325898133	UHCBNGLLNOKBCD-SFHVURJKSA-N	491.508	0.931	30	50	JCEA	
CN(C)[C@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@H](O)[C@H]3C[C@@H]12	13783337	FMTDIUIBLCQGJB-WWFNSFJASA-N	464.858	0.265	30	50	JCEA	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C=C(N[C@@H]3CS(=O)(=O)C[C@H]3O)C[C@@H]1C)C2=O	888089580	OWQSLDZMSKHTBF-NRNKJORWSA-N	471.915	0.911	30	50	JCEA	
C=C1c2c(Cl)ccc(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]12	84402690	GGQJXCQBBONZFX-IWVLMIASSA-N	476.869	0.216	30	50	JCEA	biogenic,world
NC(=S)N/N=C1\C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	102954424	YIHDQTGXWLBMOO-NJZDQMEHSA-N	471.411	0.820	30	50	JCEA	
O=C(/C=C/c1ccc(Cl)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257346856	BPVXATHZOJEZKG-XWHNTTQRSA-N	452.843	0.826	30	50	JCEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCS(N)(=O)=O)C(=O)[C@@]12C	253405277	IEUQVYQEWZSJNI-SQSZOCELSA-N	450.469	0.447	30	50	JCEA	biogenic
CO[C@H]1O[C@@H](CNC(=O)c2ccccc2)[C@H](OS(C)(=O)=O)[C@@H](OC)[C@@H]1NC(=O)c1ccccc1	25693106	FJRAUCAYODLHQA-LUVDPRQJSA-N	492.550	0.946	30	50	JCEA	
CO[C@@H]1[C@@H]([C@H](CNC(=O)c2ccccc2)OS(C)(=O)=O)O[C@@H](OC)[C@@H]1NC(=O)c1ccccc1	39945484	PFNZAXDUNVOOLI-JDPWZNKLSA-N	492.550	0.946	30	50	JCEA	
O=S(=O)(NCCCO)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCCCO)ccc1-2	3078222	SIQDVSMYBXGALW-UHFFFAOYSA-N	469.541	0.215	30	50	JCEA	
C#CC[C@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	11616925	OGSBUKJUDHAQEA-ZBFHGGJFSA-N	477.481	0.982	30	50	JCEA	biogenic,fda
C=C1c2c(Cl)ccc(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]12	37868226	GGQJXCQBBONZFX-LCGMSONLSA-N	476.869	0.216	30	50	JCEA	world
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(O)=C3C(=O)c4c(O)ccc([N+](=O)[O-])c4C[C@@H]3C[C@@H]12	216008739	PHMPSHIUYYLXKR-JIENXNACSA-N	459.411	0.029	30	50	JCEA	
COc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1	248020968	HSEZZMYMNDZPIK-VKGTZQKMSA-O	453.479	0.986	30	50	JCEA	biogenic
COCCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	9087286	MKRFKHCRIRLYCR-UHFFFAOYSA-N	462.264	0.601	30	50	JCEA	
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C2=O	14879992	DYKFCLLONBREIL-KVUCHLLUSA-N	457.483	0.187	30	50	JCEA	biogenic,fda
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257355096	LRJUYAVTHIEHAI-QMMDPHEZSA-N	496.641	0.825	30	50	JCEA	
C#CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21	95910971	SKMJWNZZFUDLKQ-QWFCFKBJSA-N	457.593	0.528	30	50	JCEA	
O=S(=O)(c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)N3CCOCC3)ccc1-2)N1CCOCC1	1958617	YBRWACARTLGCDI-UHFFFAOYSA-N	493.563	0.935	30	50	JCEA	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1CCC1=CCOC1=O	49872065	MEEPUSVTMHGIPC-MVGASCEISA-N	496.597	0.816	30	50	JCEA	biogenic
CNC(=O)N[C@H](C)C(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325896832	IDFCBQSXHSOVKH-QRWLVFNGSA-N	479.537	0.355	30	50	JCEA	
Cn1ccnc1[C@@](O)(CCNC(=O)CON=C1NS(=O)(=O)c2ccccc21)C(F)(F)F	1875257894	HIADYYHHFGIOGE-INIZCTEOSA-N	461.422	0.347	30	50	JCEA	
CCOC(=O)[C@H]1[C@H]2C(=NO)[C@@H]3[C@H](C(=NO)[C@H]2[C@H]1C(=O)OCC)[C@H](C(=O)OCC)[C@@H]3C(=O)OCC	254384794	GUAKCDNDHNZMAY-SILUNHLDSA-N	482.486	0.870	30	50	JCEA	
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1	12379687	PARHTEBUFDRQTP-UHFFFAOYSA-N	490.498	0.865	30	50	JCEA	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@@H]3C[C@@H]12	19701767	CYDMQBQPVICBEU-XTCZOSOJSA-N	478.885	0.439	30	50	JCEA	in-vitro
CC(C)OC[C@@H](O)Cn1c(N/N=C2/Cc3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	5917466	JZVWPCQMASKPJQ-VAOUYBGWSA-N	455.475	0.172	30	50	JCEA	
C=C1C(=O)[C@]23CC[C@H]4[C@@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CCC[C@]4(C)[C@@]2(O)CC[C@@H]1C3	1772820156	PKAGWWDWHSCPAS-GYUIIJDPSA-N	494.581	0.593	30	50	JCEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2C[C@@H](O)CO	13204579	XDPZGGBQKUXZAE-VAFUJZQHSA-N	463.292	0.610	30	50	JCEA	
Cc1nn(-c2cncc3nnnn23)c(C)c1CC(=O)Nc1ccc(-n2cc(C#N)c(=N)[nH]2)cc1	1875351004	HZZODJIDLUVKKX-UHFFFAOYSA-N	454.458	0.973	30	50	JCEA	
O=C1CC[C@@H](N2C(=O)c3cccc(NCCCCNC(=O)N=C4CCON4)c3C2=O)C(=O)N1	2325898049	QRMWUHUCLZKHQV-CQSZACIVSA-N	456.459	0.313	30	50	JCEA	
O=C(CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	64857858	UVGHPGOONBRLCX-PJIJBLCYSA-N	454.549	0.996	30	50	JCEA	in-vitro
CO[C@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253499288	DYNSMQWMUMIXJH-KNJMJIDISA-N	474.484	0.867	30	50	JCEA	biogenic
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12	19701769	CYDMQBQPVICBEU-XRNKAMNCSA-N	478.885	0.439	30	50	JCEA	biogenic,world
CC(=O)OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(C)(=O)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	25691513	ZNRPIQNWLHHESI-ILRSOXBSSA-N	488.467	0.340	30	50	JCEA	
C[C@H](CN=C(NCc1cn(C)c(=O)nc1O)N[C@@H]1CCS(=O)(=O)C1)Oc1ccc(Cl)cc1	2325852688	OJJXJNSUVOBMTE-CZUORRHYSA-N	483.978	0.829	30	50	JCEA	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	257173767	WSBAGDDNVWTLOM-XHWSVXJPSA-N	496.641	0.825	30	50	JCEA	
O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@H](S(=O)(=O)O)C1=O	100984356	VIVFZHFDSHRYIW-AWEZNQCLSA-N	458.489	0.896	30	50	JCEA	in-vitro
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3C[C@H]12	4552237	FZYOHMSABALXDR-VJPTYMSDSA-N	460.870	0.326	30	50	JCEA	
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=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]12	102739374	RNIADBXQDMCFEN-LCGMSONLSA-N	476.869	0.059	30	50	JCEA	
C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@@H](OCc3cccnc3)C2)CC1=O	14543128	DEVNBKVFACOMPE-NHCUHLMSSA-N	466.542	0.606	30	50	JCEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/C(Br)=C/c1ccccc1)n2C[C@H](O)CO	1303831	XDPZGGBQKUXZAE-OHVMPHGRSA-N	463.292	0.610	30	50	JCEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)Nc3ccccc31)n2C[C@@H](O)COc1ccccc1	18203891	YVYASQSUQMXPED-CYBMUJFWSA-N	475.465	0.632	30	50	JCEA	
O=C(CCCCCCCCCCN1C(=O)C=CC1=O)ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O	72400005	VIVFZHFDSHRYIW-CQSZACIVSA-N	458.489	0.896	30	50	JCEA	in-vitro
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	64857860	UVGHPGOONBRLCX-BIENJYKASA-N	454.549	0.996	30	50	JCEA	in-vitro
C#CCOCCOCCOCCOCCSCCOCCOCCOCCOCCC(=O)O	575432218	QVWMBQWXZOTYHL-UHFFFAOYSA-N	496.619	0.960	30	50	JCEA	
O=C(C#Cc1ccc2c(c1)OCO2)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325895237	HTRRCCMSVUWGJU-LJQANCHMSA-N	487.468	0.917	30	50	JCEA	
COc1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1	248020962	HSEZZMYMNDZPIK-HMILPKGGSA-O	453.479	0.986	30	50	JCEA	biogenic
O=C(CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CCC1=O	64857855	UVGHPGOONBRLCX-TYILLQQXSA-N	454.549	0.996	30	50	JCEA	in-vitro
N#Cc1c[nH]c(=NC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)s1	2325897847	KLLWMFSFPWVEJX-OAHLLOKOSA-N	495.521	0.852	30	50	JCEA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@@H]2SC1	22001587	JYXACOFERDBGGQ-YOEHRIQHSA-N	472.589	0.784	30	50	JCEA	
Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C2\C(=O)Nc3ccccc32)nc2c1c(=O)[nH]c(=O)n2C	8990061	NXKANDSXAHTEHH-AWEZNQCLSA-N	489.492	0.940	30	50	JCEA	
C#CCOCCOCCOCCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1501018212	CWEPVHMTILTQIG-QGZVFWFLSA-N	471.466	0.099	30	50	JCEA	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@H]2[C@@H](O)C[C@@H]1C3	1772820253	JSKLOHJUYDOADP-BZFGBBRXSA-N	494.581	0.448	30	50	JCEA	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1	13831531	PXDNXJSDGQBLKS-UHFFFAOYSA-N	452.449	0.479	30	50	JCEA	biogenic,in-vitro
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@@H]3C[C@H]12	4552235	FZYOHMSABALXDR-SSJIEYJDSA-N	460.870	0.326	30	50	JCEA	
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	84730548	LRJUYAVTHIEHAI-LHBNDURVSA-N	496.641	0.825	30	50	JCEA	in-vitro
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	263591685	GMFLGNRCCFYOKL-JOVGKOEASA-N	496.641	0.969	30	50	JCEA	biogenic,in-vitro
C=CCN1C[C@H](C(=O)N2CC(=O)N(Cc3cnn(C)c3)C[C@H](OCc3cccnc3)C2)CC1=O	14543129	DEVNBKVFACOMPE-RTWAWAEBSA-N	466.542	0.606	30	50	JCEA	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21	38139549	LBRPLJCNRZUXLS-AZVRXDBZSA-N	498.532	0.473	30	50	JCEA	biogenic,in-vitro
O=Cc1ccc(C(=O)NCCOCCOCCOCCOCCC(=O)ON2C(=O)CCC2=O)cc1	100008572	QUFDNMPGNAZKHD-UHFFFAOYSA-N	494.497	0.293	30	50	JCEA	in-vitro
C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	1536109	OGSBUKJUDHAQEA-HOCLYGCPSA-N	477.481	0.982	30	50	JCEA	biogenic,fda
COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	9444435	HMPNPVUXCQLWQQ-YEEYNWEUSA-N	479.497	0.723	30	50	JCEA	
C=C1c2cccc(O)c2C(=O)[C@]2(Cl)C(=O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]3C[C@@H]12	254630018	FZYOHMSABALXDR-FOBVZJCJSA-N	460.870	0.326	30	50	JCEA	
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=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]12	1775953579	RNIADBXQDMCFEN-RNJVFATESA-N	476.869	0.059	30	50	JCEA	
Cn1nncc1NC(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325897190	QQAHPFGPASDGHN-LJQANCHMSA-N	475.509	0.872	30	50	JCEA