smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CN1CCN(CC(=O)NC2CC2)CC1)Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1	23300202	SPXJFWOEMTVRNG-UHFFFAOYSA-N	462.576	-0.008	30	40	JBEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	104182481	SARGVDPZKGHKLM-WTGUMLROSA-N	490.552	-0.142	30	40	JBEB	
Cc1ccc(S(=O)(=O)N2CCN(C(=O)Cn3c(=O)c(C#N)c4n(c3=O)CCC4)CC2)cc1	9245774	GDSBEYZDEDMRCQ-UHFFFAOYSA-N	457.512	-0.331	30	40	JBEB	
C=C1[C@@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	49601757	AEYUKLGVHVHAGC-JJOYARITSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccc(Br)cc31)n2C[C@@H](O)CO	8934151	CLELXBWRSLLSIH-MRVPVSSYSA-N	478.263	-0.693	30	40	JBEB	
CN(C)[C]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)c(N)cc(N(C)C)c4C[C@H]3C[C@@H]12	1560411760	VAFILFROYSLOCN-OFMDWJKZSA-N	471.490	-0.068	30	40	JBEB	
O=S(=O)(OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1	102054671	RNFVCBBGDQMRMN-TVFCKZIOSA-N	462.498	-0.759	30	40	JBEB	
C=C1CC[C@]2(O)[C@]3(C)C[C@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@]41C	13589978	BPFNBBLVUYSFRK-OHEPIYSBSA-N	491.537	-0.268	30	40	JBEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(O)c1O	14640219	XGEYXJDOVMEJNG-WXOIGOOCSA-N	450.396	-0.416	30	40	JBEB	in-vitro
C#CCOc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](O)[C@@H](n3cnc4c(N(C)C)ncnc43)O[C@H]2CO)cc1	669678878	JXBIGWQNNSJLQK-JEJLNKJMSA-N	495.540	-0.790	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)[C@@H]4[C@@H](O)CC[C@@H](N(C)C)[C@@H]4C[C@H]3C[C@@H]12	263583749	YAZXSROFAUMUSJ-KMYNAGTASA-N	463.531	-0.734	30	40	JBEB	
COC(=O)/C(=N\N)[C@H](C(=O)C(=O)Nc1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5723911	GWMLBUHUEAPILG-UQPANDKBSA-N	475.403	-0.983	30	40	JBEB	
Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)Cn2c(=O)c(C#N)cn(C3CC3)c2=O)CC1	23103884	OFBONCAMRBNTRT-UHFFFAOYSA-N	462.488	-0.645	30	40	JBEB	
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(N)=C1C2=O	199136050	PSGBAEYXBOZLAL-KVUCHLLUSA-N	456.499	-0.413	30	40	JBEB	in-vitro
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C	8764219	VWPZXYQDJRNVHF-GKJHBJHPSA-N	479.526	-0.198	30	40	JBEB	biogenic
COc1c([C@@](O)(C=O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O)cc(O)c2c(=O)cc(-c3ccccc3)oc12	1529054631	OBVZFHXNNMIIRJ-CIBWYJFOSA-N	460.391	-0.272	30	40	JBEB	
C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O	5202908	KCOULPRVOZDQEL-IUCDZPKSSA-N	486.473	-0.215	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(O)nc(N)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	257346798	PAVFAVSPZLHMDG-RMFVYMPQSA-N	459.463	-0.040	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)oc2c1C	102819350	VWPZXYQDJRNVHF-YHBROIRLSA-N	479.526	-0.198	30	40	JBEB	
CS(=O)(=O)OC[C@]12C3C4[C@@H]5[C@H](n6c(=O)n(-c7ccccc7)c(=O)n6[C@H]1[C@H]45)[C@@]32COS(C)(=O)=O	104287708	KYFDQYLNKXMIOW-YFICSXCWSA-N	495.535	-0.659	30	40	JBEB	
Nc1nnc2nc(C(C(=O)/C=C/c3cccc(O)c3)c3nc4nnc(N)n4nc3O)c(O)nn12	16942807	WIWXNBOJAGXQBM-SNAWJCMRSA-N	462.390	-0.952	30	40	JBEB	
CN(C)[C@@H]1CC[C@H](O)[C@H]2C(=O)C3=C(O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]4C[C@H]3C[C@@H]21	2061000474	YAZXSROFAUMUSJ-ADXBFLRYSA-N	463.531	-0.734	30	40	JBEB	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/C=N/N=c2/nc[nH]c3nc[nH]c23)cc1	1684923	VIOLWSFVSWPFLO-FOKLQQMPSA-N	497.559	-0.020	30	40	JBEB	
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21	3830418	SNBUBQHDYVFSQF-ZFWWWQNUSA-N	471.546	-0.728	30	40	JBEB	biogenic,in-man
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	8964840	GKDZVBPYQKEXCY-PHVKAOOGSA-N	459.463	-0.127	30	40	JBEB	
Nc1nc2c(nc(N/N=C/c3cc(Cl)ccc3O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384774	XHCIDKXBACFTAY-PAKQFFLYSA-N	451.827	-0.882	30	40	JBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)c1	4066584	WTQSSTPOJHIDCX-MBTJONQTSA-N	454.486	-0.018	30	40	JBEB	
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	8964839	GKDZVBPYQKEXCY-ZHWKAMPYSA-N	459.463	-0.127	30	40	JBEB	
C=C1[C@@H]2C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23C[C@@H](CC[C@@H]12)[C@](C)(O)C3	255195117	ANXMAYKAWZAHMB-CMCDTBIBSA-N	498.613	-0.173	30	40	JBEB	biogenic,in-vitro
COc1cc(/C=N/Nc2nc3c(=O)[nH]cnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc(OC)c1OC	16195193	IAEQAMXELCGPJJ-SCEBWWASSA-N	476.446	-0.797	30	40	JBEB	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NCC(=O)O)ccc1-2	40141479	SWWFQHWZSRCWPK-UHFFFAOYSA-N	469.453	-0.381	30	40	JBEB	
C=C1[C@H]2CC[C@H]3C[C@@]2(C[C@H](O)[C@@]2(O)[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2(C)C)C[C@@]3(C)O	253529475	ANXMAYKAWZAHMB-MQIYRJMUSA-N	498.613	-0.173	30	40	JBEB	biogenic,in-vitro
CC1(C)OC[C@H]2O[C@@H](n3cnc4c(SCCO)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1	5082686	NGTORXHSWSDVFQ-GCDPNZCJSA-N	461.522	-0.113	30	40	JBEB	
CS(=O)(=O)OC[C@@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@@]32COS(C)(=O)=O	104287698	KYFDQYLNKXMIOW-RPHWRSQZSA-N	495.535	-0.659	30	40	JBEB	
C[N+](C)=C1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(O)=c4c(O)ccc(Cl)c4=C(O)[C@H]3C[C@@H]12	1560408787	UTABDBPZRXDCEL-JBBQLFNJSA-O	463.850	-0.836	30	40	JBEB	
COC(=O)/C(=N/NC(=S)NN)[C@@H](C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	17216047	CKXCWLMEONDJCR-BVBWIXSXSA-N	463.394	-0.131	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1	8764598	UIJBCIXFSSMAEK-RPHTVSPISA-N	465.499	-0.507	30	40	JBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1=O	13130639	SNVBYZCOQUHMJN-UHFFFAOYSA-N	475.527	-0.033	30	40	JBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1	12688157	WYFSPPHIECESFP-OAHLLOKOSA-N	455.514	-0.442	30	40	JBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	242495760	GPRBEKHLDVQUJE-QMTHXVAHSA-N	455.474	-0.623	30	40	JBEB	investigational
Nc1nc(O)c2nc(N/N=C/c3cc(Cl)ccc3O)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	257346817	XHCIDKXBACFTAY-KDUYXKQBSA-N	451.827	-0.469	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)[C@H]4[C@@H](O)CC[C@H](N(C)C)[C@@H]4C[C@H]3C[C@@H]12	71404946	YAZXSROFAUMUSJ-TZVNLHSUSA-N	463.531	-0.734	30	40	JBEB	
CC[C@@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	102870825	WRBGCYVAJRRQKP-HNWGTUDASA-N	494.537	-0.151	30	40	JBEB	
CC(=O)O[C@H]1CO[C@@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	36239910	YWZFEBMAOQNVCR-KWOLRCHASA-N	478.483	-0.278	30	40	JBEB	
CC1=C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](C1=O)[C@]2(/C=C/C(C)(C)O)[C@H]1C(=O)[C@](C)(O)[C@H](O)[C@](O)(OC3(C)C)[C@H]41	1772591813	QOOGHXIXLYXHRY-GIABOAHASA-N	464.511	-0.413	30	40	JBEB	
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1OC	8964841	GKDZVBPYQKEXCY-GYGFDHQGSA-N	459.463	-0.127	30	40	JBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(N4CCOCC4)cc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	257346774	HTVGVXNFAHFXCZ-KMQJRBPMSA-N	486.489	-0.992	30	40	JBEB	
C=C1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	106007568	AEYUKLGVHVHAGC-XETZUKCASA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@H](C)C(=O)NO	575009889	WWHUHFFMOPIVKB-FHLIZLRMSA-N	490.561	-0.469	30	40	JBEB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN=C1C(=O)NC(=O)NC1=O)n2Cc1cccc2ccccc12	9244058	RQRRZVIIBPPGAV-UHFFFAOYSA-N	460.410	-0.241	30	40	JBEB	
CC1(C)OC[C@H]2O[C@@H](n3cnc4c(SCCO)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1	5082689	NGTORXHSWSDVFQ-RTOGKPCTSA-N	461.522	-0.113	30	40	JBEB	
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@@H](Cc1cccs1)C(N)=O	4200961	DCGYRCJDXMCJEL-ZOBUZTSGSA-N	471.543	-0.181	30	40	JBEB	biogenic,in-vitro
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)O)C(C)C	26995614	LPIARALSGDVZEP-GOIXSNKPSA-N	492.529	-0.757	30	40	JBEB	
N#Cc1ccc(CN2CC3(C2)C(=O)N(CCCN2CCCC2=O)C(=O)[C@@H]2C[C@@H](O)CN23)cc1	225393429	NMVDNKIMXQWGAO-UXHICEINSA-N	451.527	-0.071	30	40	JBEB	biogenic,in-vitro
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1	252606119	GPRBEKHLDVQUJE-HZMBPMFUSA-N	455.474	-0.623	30	40	JBEB	investigational
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)c1	4066585	WTQSSTPOJHIDCX-JVIZCVELSA-N	454.486	-0.018	30	40	JBEB	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@H]1O	105299653	KCOULPRVOZDQEL-YKXSVTFJSA-N	486.473	-0.215	30	40	JBEB	
C=CCN1C(=O)C(=O)N(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)C1=O	14142383	SHPSVDCKXXIGNV-UHFFFAOYSA-N	492.510	-0.342	30	40	JBEB	
C[C@@H]1O[C@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O	14854795	KCOULPRVOZDQEL-UAWGZYCNSA-N	486.473	-0.215	30	40	JBEB	biogenic
CN1C(=O)C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCOc2ccccc2)C(=O)N(C)C1=O	9849193	XNNQRBHIBGCTDP-UHFFFAOYSA-N	482.457	-0.289	30	40	JBEB	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@@H]1N1C(=O)/C(=N/NC(N)=S)c2ccccc21	245380429	YWZFEBMAOQNVCR-WZORUZCCSA-N	478.483	-0.278	30	40	JBEB	
NC(=S)N/N=C(\C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)C1C(=O)NC(=S)NC1=O	16958183	WDCKOPNOGRZXGI-ZBKNUEDVSA-N	466.486	-0.521	30	40	JBEB	
CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(SCCO)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@H]2O1	5082691	NGTORXHSWSDVFQ-GEEFMHANSA-N	461.522	-0.113	30	40	JBEB	
Cn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)n(Cc1ccc(Cl)cc1)c(=O)n2C	10272109	JRBWHZHSXANRKE-UHFFFAOYSA-N	458.822	-0.731	30	40	JBEB	
C=C1[C@@H](O)C[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12	49601752	AEYUKLGVHVHAGC-DIPNPIQHSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N\Nc1nc(O)c2ccccc2n1	104318160	PCCSGRWGPDJRMM-VHRPERSZSA-N	494.468	-0.075	30	40	JBEB	
CC(=O)O[C@@H]1CO[C@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	100515255	YWZFEBMAOQNVCR-ZMUREGTCSA-N	478.483	-0.278	30	40	JBEB	
C[C@@H]1c2ccc(N)c(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	2060989634	USMLMJGLDDOVEI-MBNNNTCTSA-N	459.455	-0.765	30	40	JBEB	
COc1ccc(/C=N\N(CC(=O)N2CCOCC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	31902295	SRBGCTXPEIGJHU-QRVIBDJDSA-N	469.502	-0.321	30	40	JBEB	
CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	102870811	WRBGCYVAJRRQKP-OWUCPVAJSA-N	494.537	-0.151	30	40	JBEB	
O=C(O)[C@H](CO)/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@@H](CO)C(=O)O	33354806	XSZBBSCIPYUFMU-IMJSIDKUSA-N	464.218	-0.509	30	40	JBEB	
C=CCOC[C@@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	9849180	GRWMYLCVZBOCGK-LBPRGKRZSA-N	453.459	-0.235	30	40	JBEB	
N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)c1	9128505	ZGHNJWPVHCJOOD-UHFFFAOYSA-N	452.470	-0.334	30	40	JBEB	
CN(C)c1cc(N)c(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)C1=C2O	100349563	IQIPCMYBFDOLBO-BQSVYNEHSA-N	472.498	-0.388	30	40	JBEB	
CN1C(=O)C(=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)C(=O)N(C)C1=O	9849205	BPFSJUOZJRTKHE-UHFFFAOYSA-N	452.431	-0.700	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1	8764599	UIJBCIXFSSMAEK-XHIHJMKYSA-N	465.499	-0.507	30	40	JBEB	
C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@@H](O)[C@]3(O)[C@@H](C)O1	604377607	WCEOQCLZGCMUEV-GTPJUOOYSA-N	462.407	-0.192	30	40	JBEB	biogenic,in-vitro
O=C(CCCCCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O	199036863	RKGUGSULMVQEIX-UHFFFAOYSA-N	467.475	-0.382	30	40	JBEB	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H](CO)[C@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1	104154407	QJCMJDSXUPHTGI-FGYAAKKASA-N	490.552	-0.142	30	40	JBEB	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C=O)CC(=O)O)C(C)C	95535436	LPIARALSGDVZEP-DKQPGVRISA-N	492.529	-0.757	30	40	JBEB	
C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1CCS(=O)(=O)C1	21740229	FISHHGFHPKQFIG-WDEREUQCSA-N	468.561	-0.291	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	104096995	YBWLYAMYHJGNTD-YUDJWBMUSA-N	478.885	-0.188	30	40	JBEB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@H](C)C(=O)NO	3873617	WWHUHFFMOPIVKB-JLSDUUJJSA-N	490.561	-0.469	30	40	JBEB	
CN(C)[C@@H]1CC[C@H](O)[C@H]2C(=O)C3=C(O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]4C[C@H]3C[C@H]21	2061000477	YAZXSROFAUMUSJ-WXDKEJBZSA-N	463.531	-0.734	30	40	JBEB	
O=S(=O)(OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1	102097535	RNFVCBBGDQMRMN-XMTFNYHQSA-N	462.498	-0.759	30	40	JBEB	
CC1=C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](C1=O)[C@]2(/C=C/C(C)(C)O)[C@H]1C(=O)[C@](C)(O)[C@H](O)[C@@](O)(OC3(C)C)[C@H]41	1772591814	QOOGHXIXLYXHRY-OLURXSBHSA-N	464.511	-0.413	30	40	JBEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	13424695	JBCOBPWLIQTLRZ-WNSWXYKISA-N	466.395	-0.711	30	40	JBEB	
O=c1[nH]c(N/N=C\C(=N/Nc2nc3ccccc3c(=O)[nH]2)[C@H](O)[C@H](O)[C@H](O)CO)nc2ccccc12	102979965	PCCSGRWGPDJRMM-SJYIGCHYSA-N	494.468	-0.900	30	40	JBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1	34800864	DHDRDYZWQFEGHN-UHFFFAOYSA-N	491.595	-0.129	30	40	JBEB	
Cc1ccc(S(=O)(=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1	1730196	QJCMJDSXUPHTGI-UAFMIMERSA-N	490.552	-0.142	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	19119319	PAVFAVSPZLHMDG-WUOXCRSTSA-N	459.463	-0.452	30	40	JBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1=O	23297453	DVQTVPPVGMCUGO-UHFFFAOYSA-N	456.459	-0.199	30	40	JBEB	
COCCOCCOCCOCCOCCOCCOCCOCCOS(C)(=O)=O	114338509	AQFJPOUIRSKMIV-UHFFFAOYSA-N	462.558	-0.275	30	40	JBEB	
COC(=O)/C(=N\N)[C@@H](C(=O)C(=O)Nc1nnc(S)[nH]1)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	5723912	GWMLBUHUEAPILG-CJTHAYPVSA-N	475.403	-0.983	30	40	JBEB	
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1=O	23149725	UUHTYQOMUDVLNS-UHFFFAOYSA-N	473.511	-0.446	30	40	JBEB	
Nc1nc2c(nc(N/N=C/c3cc(Cl)ccc3O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35183229	XHCIDKXBACFTAY-IRJREVDPSA-N	451.827	-0.882	30	40	JBEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1	12688162	WYFSPPHIECESFP-HNNXBMFYSA-N	455.514	-0.442	30	40	JBEB	
Nc1nc2c(nc(N/N=C/c3cc(Cl)ccc3O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	35183228	XHCIDKXBACFTAY-XYPHOQSOSA-N	451.827	-0.882	30	40	JBEB	
C[C@@H]1c2ccc(N)c(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	2060989626	USMLMJGLDDOVEI-DXHFFTKMSA-N	459.455	-0.765	30	40	JBEB	
C=CCNC(=O)CN1CCN(CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1	22930409	ATOMNXDGWRXRRB-UHFFFAOYSA-N	465.576	-0.434	30	40	JBEB	
CN1C(=O)C(=NNc2nc3c(c(=O)n(Cc4ccc(Cl)cc4)c(=O)n3C)n2C)C(=O)N(C)C1=O	10272110	OEIMDZWPSYDEJF-UHFFFAOYSA-N	486.876	-0.046	30	40	JBEB	
Cc1ccc2nc(NC(=O)/C(=N\NC(=S)NN)C3C(=O)NC(=S)NC3=O)sc2c1	102970719	XPUBDLBLKUBQRT-AFPJDJCSSA-N	450.531	-0.616	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)[C@H]4[C@@H](O)CC[C@@H](N(C)C)[C@@H]4C[C@H]3C[C@@H]12	71404942	YAZXSROFAUMUSJ-UDTITWAZSA-N	463.531	-0.734	30	40	JBEB	
CCOC(=O)CCCNC(=O)C[N+]12CC[N+](CC(=O)NCCCC(=O)OCC)(CC1)CC2	13131661	ZDXSANJSILMVAA-UHFFFAOYSA-P	456.584	-0.434	30	40	JBEB	
CC(C)C[C@H](NC(=O)[C@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO	31262389	WWHUHFFMOPIVKB-JCGIZDLHSA-N	490.561	-0.469	30	40	JBEB	
Cc1ccc2nc(NC(=O)/C(=N/NC(=S)NN)C3C(=O)NC(=S)NC3=O)sc2c1	16957891	XPUBDLBLKUBQRT-LSFURLLWSA-N	450.531	-0.616	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@](C)(O)[C@H]3C[C@H]12	104097002	YBWLYAMYHJGNTD-YBYDEVQHSA-N	478.885	-0.188	30	40	JBEB	
C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@H](O)[C@]3(O)[C@@H](C)O1	604377614	WCEOQCLZGCMUEV-RRTJAYHUSA-N	462.407	-0.192	30	40	JBEB	biogenic,in-vitro
C=C1[C@H](O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	106007565	AEYUKLGVHVHAGC-DRTAPGDUSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@@H]1CCS(=O)(=O)C1	21740226	FISHHGFHPKQFIG-GHMZBOCLSA-N	468.561	-0.291	30	40	JBEB	
CC(=O)O[C@@H]1CO[C@@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	36239908	YWZFEBMAOQNVCR-ZSXDHXDASA-N	478.483	-0.278	30	40	JBEB	
CC(=O)O[C@H]1CO[C@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	100515258	YWZFEBMAOQNVCR-ZLFOYCPUSA-N	478.483	-0.278	30	40	JBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1nc(O)c2ccccc2n1)=N\Nc1nc(O)c2ccccc2n1	104318156	PCCSGRWGPDJRMM-HVPXZGRESA-N	494.468	-0.075	30	40	JBEB	
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1	104182486	SARGVDPZKGHKLM-IYWMVGAKSA-N	490.552	-0.142	30	40	JBEB	
N#Cc1c2n(c(=O)n(CC(=O)N3CCN(S(=O)(=O)c4ccc5c(c4)CCC5)CC3)c1=O)CCC2	10213169	DGQYABJHBGVVOQ-UHFFFAOYSA-N	483.550	-0.150	30	40	JBEB	
CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(C)=O)C(=O)O	13373116	BPEXJHGGARTCIR-UHFFFAOYSA-N	476.527	-0.369	30	40	JBEB	biogenic,in-vitro
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NC(=O)[C@H](C)N[C@H](C=O)CC(=O)O)C(C)C	100485049	KQCBPHUOVBKBPQ-SJVNDZIOSA-N	492.529	-0.757	30	40	JBEB	
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	5063642	IKVJZLKNFKYNNS-RHQZKXFESA-N	462.404	-0.593	30	40	JBEB	
COc1ccc(CCn2c(NN=C3C(=O)N(C)C(=O)N(C)C3=O)nc3c2c(=O)[nH]c(=O)n3C)cc1	9849197	DBWOTYCRRCLFOO-UHFFFAOYSA-N	482.457	-0.507	30	40	JBEB	
CN(C)c1cc(N)c(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)C1=C2O	257048165	IQIPCMYBFDOLBO-YMXKWUKDSA-N	472.498	-0.388	30	40	JBEB	
CC(=O)N[C@@]1(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1NOC(=O)Nc1ccccc1	1570001162	VKSLSAZZFHJYPK-GQUPQBGVSA-N	497.457	-0.284	30	40	JBEB	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)[C@@H]1OC(C)=O	245380428	YWZFEBMAOQNVCR-VMSVRBNZSA-N	478.483	-0.278	30	40	JBEB	
COC(=O)/C(=N/NC(=S)NN)[C@H](C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	17216050	CKXCWLMEONDJCR-VVLWHXBPSA-N	463.394	-0.131	30	40	JBEB	
O=C(O)[C@@H](CO)/N=C(\O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N[C@H](CO)C(=O)O	33354809	XSZBBSCIPYUFMU-QWWZWVQMSA-N	464.218	-0.509	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	104097007	YBWLYAMYHJGNTD-VSTPQNPOSA-N	478.885	-0.188	30	40	JBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	5063643	IKVJZLKNFKYNNS-FVVUREQNSA-N	462.404	-0.593	30	40	JBEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCOS(=O)(=O)OCCN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	104328853	FDVCRSNMDWLSJB-WHPLQULLSA-N	476.507	-0.121	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(O)nc(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	257346797	PAVFAVSPZLHMDG-OAJRQZPBSA-N	459.463	-0.040	30	40	JBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1cnc(N)s1	8739991	AMPQLDISGJURTP-QSWIMTSFSA-N	455.474	-0.623	30	40	JBEB	biogenic
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1	8764600	UIJBCIXFSSMAEK-MCEIDBOGSA-N	465.499	-0.507	30	40	JBEB	
COC(=O)/C(=N\NC(=S)NN)[C@@H](C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	5834671	CKXCWLMEONDJCR-DJKVEXPOSA-N	463.394	-0.131	30	40	JBEB	
O=C1C2=C(C(=O)c3ccccc31)[C@@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@H]1N=CC=C[C@H]21	4411152	ZCPINFBBTBQKOP-SQBBPKDDSA-N	455.422	-0.846	30	40	JBEB	
Nc1nc(O)c2nc(N/N=C/c3cc(Cl)ccc3O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	257346816	XHCIDKXBACFTAY-BNVKQDLYSA-N	451.827	-0.469	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1C	12896793	VWPZXYQDJRNVHF-OSZJIOELSA-N	479.526	-0.198	30	40	JBEB	
CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21	3830419	SNBUBQHDYVFSQF-UKRRQHHQSA-N	471.546	-0.728	30	40	JBEB	biogenic
C=CCNC(=O)CN1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)CC1	22358669	NNHYLCOCOVTMEH-UHFFFAOYSA-N	489.642	-0.072	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	35183221	PAVFAVSPZLHMDG-WROCTXMUSA-N	459.463	-0.452	30	40	JBEB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1cccc(S(=O)(=O)/N=C3/CCCN3)c1)c(=O)n2C	36437911	SSJFPVPFDFZJQN-UHFFFAOYSA-N	459.488	-0.457	30	40	JBEB	
C[C@@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@H]1O	5202905	KCOULPRVOZDQEL-KRKBYNTQSA-N	486.473	-0.215	30	40	JBEB	
C=CCNC(=O)NC(=O)COC(=O)Cn1c(=O)c2c(ncn2CCOC)n(Cc2ccccc2)c1=O	9635230	SWARSRPLFQKWTN-UHFFFAOYSA-N	498.496	-0.391	30	40	JBEB	
O=C1C2=C(C(=O)c3ccccc31)[C@](O)(S(=O)(=O)O)[C@@](O)(S(=O)(=O)O)[C@H]1N=CC=C[C@H]21	4411153	ZCPINFBBTBQKOP-GEMNNEOKSA-N	455.422	-0.846	30	40	JBEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c1O	4252633	JBCOBPWLIQTLRZ-SQNXKDORSA-N	466.395	-0.711	30	40	JBEB	
Nc1nc(O)c2nc(N/N=C/c3cc(Cl)ccc3O)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	257346818	XHCIDKXBACFTAY-PSSBNSSTSA-N	451.827	-0.469	30	40	JBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1	14768564	OKBVVJOGVLARMR-CPAGPLPBSA-N	453.458	-0.545	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1	8764597	UIJBCIXFSSMAEK-GKJHBJHPSA-N	465.499	-0.507	30	40	JBEB	biogenic
C=C1[C@@H]2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@@]2(O)[C@@H](O)C[C@@]23C[C@H](CC[C@@H]12)[C@](C)(O)C3	253529477	ANXMAYKAWZAHMB-SZKFEHTNSA-N	498.613	-0.173	30	40	JBEB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1\C(=O)Nc3ccc(Br)cc31)n2C[C@H](O)CO	8934150	CLELXBWRSLLSIH-QMMMGPOBSA-N	478.263	-0.693	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	35183220	PAVFAVSPZLHMDG-VCSRLMQNSA-N	459.463	-0.452	30	40	JBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@@H]2SC1	13704177	OKBVVJOGVLARMR-IHRZXMQVSA-N	453.458	-0.545	30	40	JBEB	
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C([C@@H]3CCCO3)CS[C@H]12)c1csc(N)n1	34326129	ZJGQFXVQDVCVOK-MSUXKOGISA-N	453.502	-0.007	30	40	JBEB	in-man
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)[C@@H]4[C@@H](O)CC[C@@H](N(C)C)[C@H]4C[C@H]3C[C@@H]12	263583750	YAZXSROFAUMUSJ-VGQTVALZSA-N	463.531	-0.734	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1C	12896810	VWPZXYQDJRNVHF-GPHNJDIKSA-N	479.526	-0.198	30	40	JBEB	biogenic
O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(O)c1O	4252629	JBCOBPWLIQTLRZ-SIVGQLDHSA-N	466.395	-0.711	30	40	JBEB	
CCCOc1ccccc1/C=N/Nc1nc2c(O)nc(N)nc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	257346799	PAVFAVSPZLHMDG-SVPIEOCQSA-N	459.463	-0.040	30	40	JBEB	
COC(=O)/C(=N\NC(=S)NN)[C@H](C(=O)OC)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1	5834662	CKXCWLMEONDJCR-LTIQVNFUSA-N	463.394	-0.131	30	40	JBEB	
C=CCn1c(S[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1CCS(=O)(=O)C1	21740233	FISHHGFHPKQFIG-QWRGUYRKSA-N	468.561	-0.291	30	40	JBEB	
C[C@@H]1c2ccc(N)c(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	2060989633	USMLMJGLDDOVEI-JKIOOFNTSA-N	459.455	-0.765	30	40	JBEB	
O=C(/C=C\c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O	95627317	XGEYXJDOVMEJNG-JNPDQIBRSA-N	450.396	-0.416	30	40	JBEB	
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	5063639	IKVJZLKNFKYNNS-MTHXSQLBSA-N	462.404	-0.593	30	40	JBEB	
Nc1nc2c(nc(N/N=C/c3cc(Cl)ccc3O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384771	XHCIDKXBACFTAY-QVIKLYRBSA-N	451.827	-0.882	30	40	JBEB	
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)N[C@@H](C)C(=O)N[C@H](C=O)CC(=O)O)C(C)C	25666907	LPIARALSGDVZEP-JQIPDMGMSA-N	492.529	-0.757	30	40	JBEB	
Cc1ccc(S(=O)(=O)O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1	104154411	QJCMJDSXUPHTGI-WTGUMLROSA-N	490.552	-0.142	30	40	JBEB	
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)c1	4066587	WTQSSTPOJHIDCX-WRBBUSGCSA-N	454.486	-0.018	30	40	JBEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1=O	10855307	RGIOJCXUWXZLAJ-UHFFFAOYSA-N	489.510	-0.794	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1	12897218	UIJBCIXFSSMAEK-GPHNJDIKSA-N	465.499	-0.507	30	40	JBEB	biogenic
CCCOc1ccccc1/C=N/Nc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	19119327	PAVFAVSPZLHMDG-SPMIEBJOSA-N	459.463	-0.452	30	40	JBEB	
C=C1[C@@H]2[C@H](C[C@H]1O)C(C(=O)O)=CO[C@@H]2O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	253389025	AEYUKLGVHVHAGC-CVYIIKLHSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCOS(=O)(=O)OCCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O	104328850	FDVCRSNMDWLSJB-DNGPBAJDSA-N	476.507	-0.121	30	40	JBEB	
CO[C@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]21	3830420	SNBUBQHDYVFSQF-DZGCQCFKSA-N	471.546	-0.728	30	40	JBEB	biogenic,in-vitro
CN(C)[C@@H]1CC[C@H](O)[C@@H]2C(=O)C3=C(O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]4C[C@H]3C[C@H]21	2061000476	YAZXSROFAUMUSJ-BWGSYONBSA-N	463.531	-0.734	30	40	JBEB	
O=C1C=CC(O)(CCO[C@@H]2O[C@H](COC(=O)Cc3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C=C1	14455009	KGHHLKGLDXFSCV-QNDFHXLGSA-N	450.440	-0.882	30	40	JBEB	biogenic,in-vitro
O=C1C2=C(C(=O)c3ccccc31)[C@@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@H]1N=CC=C[C@H]21	4411154	ZCPINFBBTBQKOP-ITDAGMBRSA-N	455.422	-0.846	30	40	JBEB	
CN(C)[C@@H]1CC[C@H](O)[C@@H]2C(=O)C3=C(O)[C@@]4(O)C(=O)C(C(N)=O)=C(O)[C@H](N(C)C)[C@H]4C[C@H]3C[C@@H]21	2061000475	YAZXSROFAUMUSJ-AUEOAWIZSA-N	463.531	-0.734	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c(=O)oc2c1	12897201	UIJBCIXFSSMAEK-OSZJIOELSA-N	465.499	-0.507	30	40	JBEB	
C/C(O)=N/S(=O)(=O)c1ccc(NC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)cc1	22943426	KADQKBBNJAEUEJ-UHFFFAOYSA-N	488.475	-0.852	30	40	JBEB	
CC[C@](C)(O)C(=O)O[C@@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	102870820	WRBGCYVAJRRQKP-XJUCDPFBSA-N	494.537	-0.151	30	40	JBEB	
CC(C)OC[C@@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	9849165	HNSUCORPFOBKRE-LBPRGKRZSA-N	455.475	-0.012	30	40	JBEB	
C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@@H]2C[C@H]1O	49601751	AEYUKLGVHVHAGC-QPODAQIVSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
C=CCOC[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	9849181	GRWMYLCVZBOCGK-GFCCVEGCSA-N	453.459	-0.235	30	40	JBEB	
Cc1ccc(S(=O)(=O)O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H](CO)OS(=O)(=O)c2ccc(C)cc2)cc1	104154415	QJCMJDSXUPHTGI-IYWMVGAKSA-N	490.552	-0.142	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C	8764220	VWPZXYQDJRNVHF-RPHTVSPISA-N	479.526	-0.198	30	40	JBEB	
O=S(=O)(OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1	102097530	RNFVCBBGDQMRMN-USTZCAOPSA-N	462.498	-0.759	30	40	JBEB	
C=CCNC(=O)N1C[C@@H]2Oc3cc(-c4cnn(C)c4)ccc3S(=O)(=O)NC[C@H](O)CN(C)[C@@H]2C1	1534611601	ADEVKWGPYYJKSR-NSHGMRRFSA-N	490.586	-0.001	30	40	JBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1	5223872	GPRBEKHLDVQUJE-IHRZXMQVSA-N	455.474	-0.623	30	40	JBEB	biogenic,in-vitro
CCCOc1ccccc1/C=N/Nc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	19119323	PAVFAVSPZLHMDG-HUWSKORBSA-N	459.463	-0.452	30	40	JBEB	
C=C1[C@H]2CC[C@H]3C[C@@]2(C[C@H](O)[C@@]2(O)[C@H]1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C2(C)C)C[C@]3(C)O	253529478	ANXMAYKAWZAHMB-XLZCVZAASA-N	498.613	-0.173	30	40	JBEB	biogenic,in-vitro
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccc(OC)c(S(=O)(=O)N(C)C)c2)c1=O	19352063	RDUPULWOURIJHE-UHFFFAOYSA-N	479.515	-0.559	30	40	JBEB	
COCCOCCOCCOCCOCCOCCOCCOC(=O)ON1C(=O)CCC1=O	104530480	LDPXOCITCKAPMK-UHFFFAOYSA-N	481.495	-0.050	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@]2(O)C(=O)[C@@H]3C(=O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@H]12	104096999	YBWLYAMYHJGNTD-VHACJAJVSA-N	478.885	-0.188	30	40	JBEB	
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)OCC)c3csc(N)n3)[C@H]2SC1	77285466	QVMFLNUARRRNPY-WGHMCSAXSA-N	481.512	-0.066	30	40	JBEB	in-vitro
COC(=O)CN1C(C(C)=O)=C(OC(=O)CN2C(=O)CCC2=O)c2ccccc2S1(=O)=O	9184322	QBOFIPIJEPWRNF-UHFFFAOYSA-N	450.425	-0.186	30	40	JBEB	
NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)O	13541100	GQKRRZAUNABSCW-OALUTQOASA-N	482.541	-0.233	30	40	JBEB	
Nc1nc2c(nc(N/N=C/c3cc(Cl)ccc3O)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	16384777	XHCIDKXBACFTAY-YPUDUYLPSA-N	451.827	-0.882	30	40	JBEB	
C[C@@H]1c2ccc(N)c(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	2060989630	USMLMJGLDDOVEI-HJIFQXCISA-N	459.455	-0.765	30	40	JBEB	
CS(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOS(C)(=O)=O	196232842	HGSUQRYIYRXWTQ-UHFFFAOYSA-N	482.570	-0.962	30	40	JBEB	
CC(=O)O[C@@H]1[C@@H](N2C(=O)/C(=N/NC(N)=S)c3ccccc32)OC[C@@H](OC(C)=O)[C@H]1OC(C)=O	198398224	YWZFEBMAOQNVCR-ODDXFOFWSA-N	478.483	-0.278	30	40	JBEB	
C=C1[C@@H]2C[C@@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C(C)(C)[C@@]2(O)[C@@H](O)C[C@@]23C[C@H](CC[C@@H]12)[C@@](C)(O)C3	253529476	ANXMAYKAWZAHMB-QKCIHRRUSA-N	498.613	-0.173	30	40	JBEB	biogenic,in-vitro
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1	28470742	OKBVVJOGVLARMR-WVIRHPHLSA-N	453.458	-0.545	30	40	JBEB	in-vitro
C=CCNC(=O)N[C@H]1CCN(C(=O)c2cnccn2)[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(N)=O	4200986	YEWJVUJARUATRL-SCTDSRPQSA-N	465.514	-0.242	30	40	JBEB	biogenic,in-vitro
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1OC	8964838	GKDZVBPYQKEXCY-VAVGXSBQSA-N	459.463	-0.127	30	40	JBEB	
CC(C)OC[C@H](O)Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	9849164	HNSUCORPFOBKRE-GFCCVEGCSA-N	455.475	-0.012	30	40	JBEB	
CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(ccc([N+](=O)[O-])c4O)C[C@H]3C[C@@H]12	101158647	LANQUMMCIDXXEO-CROFIWJMSA-N	459.411	-0.128	30	40	JBEB	
CS(=O)(=O)OC[C@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@]32COS(C)(=O)=O	104287703	KYFDQYLNKXMIOW-BWBATJLASA-N	495.535	-0.659	30	40	JBEB	
CCn1cc(C#N)c(=O)n(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1=O	24965548	XXUFZMFVPGBXRL-UHFFFAOYSA-N	477.499	-0.430	30	40	JBEB	
CC(=O)N[C@]1(O)[C@@H](NOC(=O)Nc2ccccc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	1570001163	VKSLSAZZFHJYPK-XLIFZOOWSA-N	497.457	-0.284	30	40	JBEB	
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	5223879	GPRBEKHLDVQUJE-WVIRHPHLSA-N	455.474	-0.623	30	40	JBEB	biogenic
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)c1	4066582	WTQSSTPOJHIDCX-HEIHRAOQSA-N	454.486	-0.018	30	40	JBEB	
CN(C)[C@H]1CC[C@H](O)[C@@H]2C(=O)C3=C(O)[C@]4(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@@H]4C[C@@H]3C[C@H]12	71404945	YAZXSROFAUMUSJ-PWMLJGDZSA-N	463.531	-0.734	30	40	JBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)c1=O	29494896	GJAKQXNHEVNMQF-UHFFFAOYSA-N	458.387	-0.579	30	40	JBEB	
CC1=C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](C1=O)[C@]2(/C=C/C(C)(C)O)[C@H]1C(=O)[C@](C)(O)[C@@H](O)[C@@](O)(OC3(C)C)[C@H]41	1772591811	QOOGHXIXLYXHRY-DBBFYCMASA-N	464.511	-0.413	30	40	JBEB	
CC1(C)OC[C@@H]2O[C@@H](n3cnc4c(SCCO)nc(N)nc43)[C@@H](OS(C)(=O)=O)[C@@H]2O1	5082687	NGTORXHSWSDVFQ-WQURNTSKSA-N	461.522	-0.113	30	40	JBEB	
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C=O)OC(C)=O	5063641	IKVJZLKNFKYNNS-IEWDOMPSSA-N	462.404	-0.593	30	40	JBEB	
CCOc1ccc(/C=N/Nc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1OC	9211003	GKDZVBPYQKEXCY-SNIPAVBPSA-N	459.463	-0.127	30	40	JBEB	biogenic
Cc1ccc(S(=O)(=O)OC[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H](O)[C@H](O)[C@H](O)CO)cc1	104182477	SARGVDPZKGHKLM-WCIQWLHISA-N	490.552	-0.142	30	40	JBEB	
O=C(O)[C@H](CO)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)/C(O)=N/[C@H](CO)C(=O)O	33354804	XSZBBSCIPYUFMU-ZXZARUISSA-N	464.218	-0.509	30	40	JBEB	
N#CCNC(=O)CSc1nc(SCC(=O)NCC#N)nc(SCC(=O)NCC#N)n1	12362027	ORAVYNGLQZCCBI-UHFFFAOYSA-N	465.546	-0.933	30	40	JBEB	
CC1=C[C@@]2(O)O[C@@H]3[C@@H]4[C@H](C1=O)[C@]2(/C=C/C(C)(C)O)[C@H]1C(=O)[C@](C)(O)[C@@H](O)[C@](O)(OC3(C)C)[C@H]41	1772591812	QOOGHXIXLYXHRY-FQRXCVAQSA-N	464.511	-0.413	30	40	JBEB	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(N)cc1)C(=O)N[C@@H](C)C(=O)NO	3873613	WWHUHFFMOPIVKB-WBAXXEDZSA-N	490.561	-0.469	30	40	JBEB	
Cc1ccc(S(=O)(=O)OC[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](O)[C@H](O)CO)cc1	104182488	SARGVDPZKGHKLM-UAFMIMERSA-N	490.552	-0.142	30	40	JBEB	
O=C1C2=C(C(=O)c3ccccc31)[C@](O)(S(=O)(=O)O)[C@](O)(S(=O)(=O)O)[C@H]1N=CC=C[C@H]21	4411155	ZCPINFBBTBQKOP-OOOSANSDSA-N	455.422	-0.846	30	40	JBEB	
CN(C)c1cc(N)c(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)C1=C2O	101792349	IQIPCMYBFDOLBO-DMNANLGYSA-N	472.498	-0.388	30	40	JBEB	
CN(C)c1cc(N)c(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)C1=C2O	203184107	IQIPCMYBFDOLBO-URAOVROGSA-N	472.498	-0.388	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(=O)oc2c1	102819534	UIJBCIXFSSMAEK-GMQQQROESA-N	465.499	-0.507	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C	8764222	VWPZXYQDJRNVHF-MCEIDBOGSA-N	479.526	-0.198	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c(=O)oc2c1C	102819351	VWPZXYQDJRNVHF-GMQQQROESA-N	479.526	-0.198	30	40	JBEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	257620201	XGEYXJDOVMEJNG-SMNUWHHFSA-N	450.396	-0.416	30	40	JBEB	
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)[C@H]4[C@@H](O)CC[C@@H](N(C)C)[C@H]4C[C@H]3C[C@@H]12	71404940	YAZXSROFAUMUSJ-FJKJMOFZSA-N	463.531	-0.734	30	40	JBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)CC1	23254162	IMJAFDSHTMATOF-UHFFFAOYSA-N	474.587	-0.713	30	40	JBEB	
CN1C(=O)C(=NNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)C(=O)N(C)C1=O	9849204	BHLNQYVWCNNTIL-UHFFFAOYSA-N	452.431	-0.700	30	40	JBEB	
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@@H]1O	5202907	KCOULPRVOZDQEL-PUYGDFJGSA-N	486.473	-0.215	30	40	JBEB	
O=S(=O)(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(=O)(=O)c1ccccc1)c1ccccc1	102054667	RNFVCBBGDQMRMN-BRSBDYLESA-N	462.498	-0.759	30	40	JBEB	
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)CN2C(=O)C(=O)N(Cc3ccco3)C2=O)CC1	8749065	XXKAHUHPDWGWHA-UHFFFAOYSA-N	485.478	-0.025	30	40	JBEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1=O	9454135	ZRCFKRNTZTVNRJ-UHFFFAOYSA-N	453.377	-0.284	30	40	JBEB	
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1	252606123	GPRBEKHLDVQUJE-YGRLFVJLSA-N	455.474	-0.623	30	40	JBEB	investigational
CS(=O)(=O)OC[C@]12C3C4[C@@H]5[C@@H]1n1c(=O)n(-c6ccccc6)c(=O)n1[C@@H]([C@H]45)[C@@]32COS(C)(=O)=O	104287693	KYFDQYLNKXMIOW-QVHMVQHFSA-N	495.535	-0.659	30	40	JBEB	
NC(=S)N/N=C(/C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1)C1C(=O)NC(=S)NC1=O	102935934	WDCKOPNOGRZXGI-DNTJNYDQSA-N	466.486	-0.521	30	40	JBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(N4CCOCC4)cc3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	257346775	HTVGVXNFAHFXCZ-NZAUDGAVSA-N	486.489	-0.992	30	40	JBEB	
C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=S)Nc3ccc(N4CCOCC4)nc3)CN21	15708480	LGWKJLWJUHDHCE-OTWHNJEPSA-N	485.614	-0.325	30	40	JBEB	biogenic,in-vitro
CN(CCO)S(=O)(=O)c1ccc2c(c1)C(=NN)c1cc(S(=O)(=O)N(C)CCO)ccc1-2	8870962	XGNWNVISVJWRDH-UHFFFAOYSA-N	468.557	-0.396	30	40	JBEB	
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c(=O)oc2c1C	8764221	VWPZXYQDJRNVHF-XHIHJMKYSA-N	479.526	-0.198	30	40	JBEB	
CC[C@@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@]4(O)OC[C@]32[C@H]1[C@H](C)[C@@H]4O	102870815	WRBGCYVAJRRQKP-MHIYLLHFSA-N	494.537	-0.151	30	40	JBEB	
OC[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N/Nc1nc(O)c2ccccc2n1)=N/Nc1nc(O)c2ccccc2n1	104318151	PCCSGRWGPDJRMM-HTKCUQMISA-N	494.468	-0.075	30	40	JBEB	
C[C@@H]1O[C@@H](CC(=O)O)[C@@H](O)C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)[C@@H]1C[C@@H](O)[C@]3(O)[C@H](C)O1	604377616	WCEOQCLZGCMUEV-TXGIWQOSSA-N	462.407	-0.192	30	40	JBEB	biogenic,in-vitro
C=C(C)COc1ccc2c(C)c(CC(=O)N(C)C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)oc2c1	102819530	UIJBCIXFSSMAEK-YHBROIRLSA-N	465.499	-0.507	30	40	JBEB	
C=CCn1c(S[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)nnc1[C@H]1CCS(=O)(=O)C1	21740231	FISHHGFHPKQFIG-MNOVXSKESA-N	468.561	-0.291	30	40	JBEB	
Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)n(C)c1=O	36440947	WHQFCKQOISRZJK-UHFFFAOYSA-N	459.488	-0.457	30	40	JBEB	
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSCC(N)=O)CS[C@H]12)c1csc(N)n1	65739906	PLZQZSMSRGAYQG-ZSDSSEDPSA-N	486.557	-0.967	30	40	JBEB	in-vitro
C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@H]1O	49601754	AEYUKLGVHVHAGC-MAAPGBPZSA-N	494.449	-0.749	30	40	JBEB	biogenic,in-vitro
COCCn1c(N)c(C(=O)CN2CCN(c3oc(-c4ccco4)nc3C#N)CC2)c(=O)[nH]c1=O	23186684	MOIDFYMQYGWSGT-UHFFFAOYSA-N	469.458	-0.110	30	40	JBEB	
C[C@H]1O[C@@H](c2ccc3c(c2O)C(=O)C2=C(C3=O)[C@]3(O)C(=O)C[C@@](C)(O)C[C@]3(O)C=C2)C[C@@H](O)[C@H]1O	5202903	KCOULPRVOZDQEL-QCQDVDTFSA-N	486.473	-0.215	30	40	JBEB	
O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(O)c1O	13424696	JBCOBPWLIQTLRZ-HNSYDIROSA-N	466.395	-0.711	30	40	JBEB	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1CCOS(=O)(=O)OCCN1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O	104328858	FDVCRSNMDWLSJB-RIRVAXOWSA-N	476.507	-0.121	30	40	JBEB	
Nc1nc(O)c2nc(N/N=C/c3ccc(N4CCOCC4)cc3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	257346773	HTVGVXNFAHFXCZ-GEFRFEESSA-N	486.489	-0.992	30	40	JBEB	
CON=C(C(=O)N[C@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1	252606121	GPRBEKHLDVQUJE-IINYFYTJSA-N	455.474	-0.623	30	40	JBEB	investigational