smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)O[C@H](C(=O)NC[C@H]1CCCO1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)NC[C@@H]1CCCO1	239296785	DHZGKAWIFVVCSS-ZCPXKWAGSA-N	544.554	-0.696	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(C(=O)C3CCC3)C[C@@H]2CC1=O	952856221	BGNYSJHBBXXPLC-QFBILLFUSA-N	467.530	-0.120	0	50	JBAA	
CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O	952865877	YWWGYKFHBXWJFS-DEYWJSPQSA-N	488.541	-0.173	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1cc[nH]c1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857711264	QRBVZRGMRMUDTD-QRWLVFNGSA-N	471.514	-0.430	0	50	JBAA	
COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	256835984	XXYFXHPNMXEYSH-REEYDVFISA-N	456.404	-0.493	0	50	JBAA	
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@H]([C@H](OC)[C@H]23)[C@@H]14	1776039248	FPECZWKKKKZPPP-CWCMDKANSA-N	453.576	-0.527	0	50	JBAA	
O=C(NC[C@@H]1CC2(CC2)CN1C(=O)Cn1nc(O)ccc1=O)c1cnc2c(=O)[nH]ccc2c1	2332239507	AVZQKKICTABCDD-HNNXBMFYSA-N	450.455	-0.004	0	50	JBAA	
CC(C)CO[C@@H](C(=O)N1C[C@@H](O)[C@H](NC(=O)c2c3c(nn2C)CCS(=O)(=O)C3)C1)C(C)C	2325839582	YGJGLILQQGKYSL-ZHALLVOQSA-N	470.592	-0.110	0	50	JBAA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	2867224	ADPFLXJQLMNFIT-INIZCTEOSA-N	475.405	-0.269	0	50	JBAA	
CC(C)[C@H](C(=O)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)N1C(=O)c2ccccc2C1=O	238901046	KQNLYZWFWSWXOV-HZEGDUTGSA-N	512.479	-0.597	0	50	JBAA	
COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	299817849	XATAXBHNGRMKLI-OOBAEQHESA-N	468.455	-0.808	0	50	JBAA	biogenic,in-vitro
Cc1ccccc1OC[C@@H](O)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	19972751	GCVGZLLCULODAB-KRWDZBQOSA-N	472.546	-0.704	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2	9212425	VVIAGPKUTFNRDU-QWHCGFSZSA-N	473.446	-0.731	0	50	JBAA	endogenous,world
O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@@H](O)[C@@H](O)[C@@H]1O	59733427	JDOFZOKGCYYUER-MFPFFRNPSA-N	462.363	-0.152	0	50	JBAA	biogenic,in-vitro
COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)CN3CCN(C)C3=O)C[C@@H]1NC2=O	952869694	NCWVPRVUFTVCGF-PXNSSMCTSA-N	499.528	-0.428	0	50	JBAA	
Cn1cc(S(=O)(=O)NCC(=O)N2CC[C@@H](OCc3cn(-c4ccccc4C(=O)O)nn3)C2)cn1	1875355349	HNKIVKGEWPFJJE-OAHLLOKOSA-N	489.514	-0.205	0	50	JBAA	
CCNC(=O)[C@@H]1O[C@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@H]1O	247655427	PAOANWZGLPPROA-IDVKNYFZSA-N	499.528	-0.164	0	50	JBAA	in-vitro
O=C(N[C@@H]1CCCC[C@@]12CCN(C(=O)CN1C(=O)CCC1=O)C2)c1cc2n(n1)CCNC2=O	1875360127	ZIEHYHMYWFLBLI-ZHRRBRCNSA-N	456.503	-0.333	0	50	JBAA	
CC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2[nH]1	137017077	VAOWFBIAKCKHTP-LSCFUAHRSA-N	451.392	-0.598	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(Cc1ccncc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857710588	FWWBIPJQIFHMJK-VGSWGCGISA-N	469.542	-0.004	0	50	JBAA	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2108754	QJKHZNZHQXABJA-SGTQZHETSA-N	466.487	-0.053	0	50	JBAA	biogenic
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN	142778314	YWYRXJJAEDMZGY-UHFFFAOYSA-N	456.577	-0.947	0	50	JBAA	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](OC=O)c3ccccc3)[C@H]2SC1	3977814	RRJHESVQVSRQEX-RVSPLBMKSA-N	490.523	-0.045	0	50	JBAA	biogenic
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)n(C)c1=O	6250828	VOCAZDOFZOLXSF-AWEZNQCLSA-N	476.515	-0.470	0	50	JBAA	
CCc1nccc(CN2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(C)c(c3)OCCNC(=O)C2)n1	1857740696	VHFTVETZMRSWEV-HXOBKFHXSA-N	498.584	-0.046	0	50	JBAA	
CC1=C(C(=O)N[C@@H]2CCC[C@@H]3CN(C(=O)CN(C)S(=O)(=O)N(C)C)C[C@@H]32)CCS1(=O)=O	1875322266	NXPDYKWFJSZKIB-HYVNUMGLSA-N	476.621	-0.440	0	50	JBAA	
CN(C(=O)c1cccc(-n2cc(CN3CC(=O)CCC3=O)nn2)c1)N1CCS(=O)(=O)CC1	2325871753	XYEFMLXAYWABGX-UHFFFAOYSA-N	460.516	-0.324	0	50	JBAA	
CC(=O)NC(C)(C)C(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1	952863575	BXUWHAICNSAWGI-RDJZCZTQSA-N	457.491	-0.494	0	50	JBAA	
CSCC[C@H](N)C(=O)NCC(=O)N[C@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O	255965010	BOCWTHDHJPOLAY-YNEHKIRRSA-N	468.667	-0.257	0	50	JBAA	
O=C1CN(CC(=O)NC[C@H]2c3ccccc3CCN2C(=O)C[C@H]2CCC(=O)NC2=O)CCN1	1875334550	UJBFRLICTPDMAD-AEFFLSMTSA-N	455.515	-0.897	0	50	JBAA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@@H](O)COc1ccc(Cl)cc1	19972756	CBPNNPCENVSQMT-OAHLLOKOSA-N	478.937	-0.369	0	50	JBAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OS(=O)(=O)O)[C@H]2O[P@](=O)(O)O[C@H]21	39322404	BOTWXJFMSRDLBQ-KQYNXXCUSA-N	489.252	-0.873	0	50	JBAA	in-vitro
CN(C)c1ccc(C(C2C(=O)NC(=S)NC2=O)C2C(=O)NC(=S)NC2=O)cc1Br	334161447	ZLEOLVYMTIPVKH-UHFFFAOYSA-N	498.384	-0.107	0	50	JBAA	
CNC(=O)N1CCC(C(=O)NCc2ccccc2CN(C)C(=O)CN2CCNC(=O)C2)CC1	1875334683	ZBGXFYONWRIHFU-UHFFFAOYSA-N	458.563	-0.256	0	50	JBAA	
NC(=O)CN1CCC[C@H](C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)C1	1857708195	KNFZLPDYKNDVDI-HNNXBMFYSA-N	479.965	-0.006	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(Cc1cnn(C)c1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1875240196	LOGCTHYKCWLLAZ-IERDGZPVSA-N	472.546	-0.665	0	50	JBAA	
C[C@]1(O)CC[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]21	38143642	IUXOFSAPFXGQID-KLZCBZFCSA-N	496.465	-0.525	0	50	JBAA	biogenic,in-vitro
CC(C)CCN1C(=O)CN(C(=O)CO)CCCNC(=O)CN(C)C(=O)c2nn(C)c3c2C[C@H]1CC3	1857739246	GEQJHHIOWQNKIX-QGZVFWFLSA-N	490.605	-0.435	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	253496248	KFKKTSXEZGNSGC-XGYYKPKNSA-N	460.367	-0.656	0	50	JBAA	biogenic
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	12501520	DTPCFIHYWYONMD-UHFFFAOYSA-N	458.545	-0.880	0	50	JBAA	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NCCNC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1	1875363334	HXMFFBCUAKQOAR-UHFFFAOYSA-N	459.594	-0.059	0	50	JBAA	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@@H](OC)[C@@H]1OC	247911006	YLGXILFCIXHCMC-YGTKQEQDSA-N	454.513	-0.164	0	50	JBAA	endogenous,in-man
C[C@H]1CN(S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CCN1c1nccn2cnnc12	1775990530	XSBFQMQVZGOLQG-NSHDSACASA-N	457.476	-0.629	0	50	JBAA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN	96503353	JVILNPVFPORAFH-UHFFFAOYSA-N	471.588	-0.259	0	50	JBAA	in-vitro
CC(=O)OC[C@@H]1O[C@H](Sc2nnc(O)nc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	238923632	PDDJQVOWAJDKPZ-IPNGBCKKSA-N	475.432	-0.542	0	50	JBAA	
CCOC(=O)C1=C(COC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@H](C)O)NC(=O)N[C@H]1C	245284155	QCEGREPWOLZGSP-XMZIXOGTSA-N	473.479	-0.085	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccn2)[C@H](OC(C)=O)[C@H]1OC(C)=O	239415416	UKJWLOHPJYXKNL-STEXWYFWSA-N	452.416	-0.106	0	50	JBAA	
COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	256835982	XXYFXHPNMXEYSH-QRIFCXAISA-N	456.404	-0.493	0	50	JBAA	
CN1CCNC(=O)C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952859298	QZWUUDKFYQNFHM-OXJNMPFZSA-N	490.524	-0.212	0	50	JBAA	
O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12	4349687	OIUBYZLTFSLSBY-HMGRVEAOSA-N	464.379	-0.539	0	50	JBAA	endogenous,in-man
C[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCCC(=O)[C@@H]2CO2)NC(=O)[C@@H](C)NC1=O	64857670	PVSDKIDIXGUIFH-WXQHOCMDSA-N	450.536	-0.206	0	50	JBAA	in-vitro
CC(=O)O[C@H]1C[C@](OC(C)=O)(C(=O)N2CCC[C@@H]2C(N)=O)C[C@H](OC(C)=O)[C@H]1OC(C)=O	1772491817	SRPAWXXYDIEXCT-DYWWHBPLSA-N	456.448	-0.647	0	50	JBAA	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	238881515	ALTWMMSPMJSYAL-GXXCULMVSA-N	560.523	-0.011	0	50	JBAA	biogenic,in-vitro
CC1=C(C(=O)N[C@@H]2CCC[C@H]3CN(C(=O)CN(C)S(=O)(=O)N(C)C)C[C@@H]32)CCS1(=O)=O	1875322264	NXPDYKWFJSZKIB-BHYGNILZSA-N	476.621	-0.440	0	50	JBAA	
Cn1ccnc1N1CCN(CC(=O)Nc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325899865	BGZBJNNVLPFDIR-MRXNPFEDSA-N	479.497	-0.418	0	50	JBAA	
NC(N)=NCCC[C@H](C(=O)CCl)N1CCC[C@@H]1C(=O)NC(=O)[C@H](N)Cc1ccccc1	109562321	BBLOJOHIPXAIRZ-BRWVUGGUSA-N	450.971	-0.106	0	50	JBAA	
CN1CCNC(=O)C[C@@H]2CN(C(=O)c3ccccn3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	1616094700	QZWUUDKFYQNFHM-UZLBHIALSA-N	490.524	-0.212	0	50	JBAA	
CO[C@@H](CNC(=O)[C@H]1CCCCN1Cc1cn(-c2ccccc2S(N)(=O)=O)nn1)C(=O)O	1875353757	FRSONVGFTPFJHM-CVEARBPZSA-N	466.520	-0.515	0	50	JBAA	
C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@@H]21	42889182	RFCSGMIUBXUYSE-KLZCBZFCSA-N	496.465	-0.525	0	50	JBAA	
CCn1ccnc1CN1C[C@@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@@H]2C1	952856917	OIGLOQIGOWWAKN-FXAWDEMLSA-N	493.572	-0.031	0	50	JBAA	
CCS(=O)(=O)NCC(=O)N1C[C@@H]2[C@@H](C1)[C@H]1CC[C@@H]2N(C(=O)CC2CC(=O)NC(=O)C2)C1	1875322524	VTISPZQEXSNXHY-JONQDZQNSA-N	454.549	-0.936	0	50	JBAA	
C[C@@H](NS(C)(=O)=O)C(=O)NCCN(Cc1ccccc1)C(=O)[C@@H]1CCCNS1(=O)=O	1875322538	VXTMGTHKXMOZIB-ZBFHGGJFSA-N	460.578	-0.849	0	50	JBAA	
Cc1ccc(S(=O)(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]2CCN(c3cc(O)nc(O)n3)C2)cc1C	2325878149	GKVSUWLMSJMZED-ZBFHGGJFSA-N	492.558	-0.188	0	50	JBAA	
N=c1[nH]nc(SCC(=O)N2CC3(CCOCC3)C[C@@H]2CNC(=O)CN2C(=O)CCC2=O)s1	1875345963	OAQHOMBCEGEACY-GFCCVEGCSA-N	482.588	-0.294	0	50	JBAA	
O=C(CCn1cc[nH]c(=O)c1=O)N[C@H]1CCCC12CN(C(=O)c1cccc3c1C(=O)NC3)C2	1875359264	ZLVLRGDZXWAHDH-INIZCTEOSA-N	451.483	-0.019	0	50	JBAA	
CC1=C(C(=O)N[C@@H]2CCC[C@H]3CN(C(=O)CN(C)S(=O)(=O)N(C)C)C[C@H]32)CCS1(=O)=O	1875322267	NXPDYKWFJSZKIB-USXIJHARSA-N	476.621	-0.440	0	50	JBAA	
NCCCOCCCN1CCN(c2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325899156	QZOXDHZLJRYXRD-SFHVURJKSA-N	457.531	-0.035	0	50	JBAA	
O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100626778	MWPAFVUFNXYRAX-RPEDMANXSA-N	492.532	-0.729	0	50	JBAA	
CN1CCNC(=O)C[C@H]2CN(C(=O)c3cnc[nH]3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952863853	JBNDXYPDJQCAMS-KBXCAEBGSA-N	479.501	-0.884	0	50	JBAA	
C[C@H](NS(C)(=O)=O)C(=O)NCCN(Cc1ccccc1)C(=O)[C@H]1CCCNS1(=O)=O	1875322536	VXTMGTHKXMOZIB-GOEBONIOSA-N	460.578	-0.849	0	50	JBAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@@H]1O	12501218	NLIHPCYXRYQPSD-JFWOZONXSA-N	491.183	-0.600	0	50	JBAA	
CCn1ccnc1CN1C[C@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@H]2C1	1616091752	OIGLOQIGOWWAKN-XLIONFOSSA-N	493.572	-0.031	0	50	JBAA	
N=c1nc2ncc(CN(CCO)c3c(O)nc(=O)n(Cc4ccccc4)c3N)nc2c(N)[nH]1	1875351041	JASJDJPGTSUKST-UHFFFAOYSA-N	450.463	-0.694	0	50	JBAA	
Cc1cnn(C)c1NC(=O)C(=O)NCCCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325898017	PSCOPMQQSSCLHP-MRXNPFEDSA-N	480.481	-0.183	0	50	JBAA	
CC1(C)NC(=O)N(C[C@H](O)COc2cccc(OC[C@@H](O)CN3C(=O)NC(C)(C)C3=O)c2)C1=O	8836835	RVPYISOFQGOFOA-KBPBESRZSA-N	478.502	-0.173	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	239309690	HTNNEZBGMFRTGQ-GJNTUIEKSA-N	452.416	-0.106	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	256167303	AFDRLILJDIBGJO-WXQHOCMDSA-N	456.404	-0.487	0	50	JBAA	
CS(=O)(=O)N1CC(C(=O)N[C@H]2CC(=O)N(C3CN(C(=O)C4(c5cccs5)CC4)C3)C2)C1	1875322145	JXIYOBHYENOBTE-AWEZNQCLSA-N	466.585	-0.401	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@H]1CN2	4654270	JSNFRYBHBVDHSG-NEPJUHHUSA-N	471.430	-0.359	0	50	JBAA	in-vitro
O=C1CCCN(C(=O)CO)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc(ccn2)NCCN1	1857739673	NRAJDSPNZONLML-NRFANRHFSA-N	496.568	-0.318	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1ncoc1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857741109	CSOXHGPBEDMJRF-KUHUBIRLSA-N	487.513	-0.462	0	50	JBAA	
Cc1nnnn1CCCN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1	952864427	HCVMZCGWFLSQHX-WMZOPIPTSA-N	454.495	-0.550	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4534352	JLZCAXCVNVVXJL-GEEFMHANSA-N	488.251	-0.212	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4534354	JLZCAXCVNVVXJL-WQURNTSKSA-N	488.251	-0.212	0	50	JBAA	
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)C2CN(C(=O)C3(S(C)(=O)=O)CC3)C2)CC1	1444727286	HMEGINJVDSHALS-UHFFFAOYSA-N	451.567	-0.343	0	50	JBAA	
CCn1c(SCC(=O)Nc2nn(-c3ccccc3)nc2C(N)=O)nc2c1c(=O)n(C)c(=O)n2C	2192326	ALFMUIKESNWPIS-UHFFFAOYSA-N	483.514	-0.136	0	50	JBAA	biogenic
CCS(=O)(=O)NCC(=O)N1C[C@@H]2[C@@H]3CC[C@@H](CN3C(=O)CC3CC(=O)NC(=O)C3)[C@H]2C1	1875322522	VTISPZQEXSNXHY-FZKCQIBNSA-N	454.549	-0.936	0	50	JBAA	
NC(=O)c1ccccc1CCC(=O)N1C[C@H](NC(=O)[C@@H]2C[C@@H](O)CN2C(N)=O)CC2(CC2)C1	1875334634	XKGQDCXXSLRNKM-NUJGCVRESA-N	457.531	-0.271	0	50	JBAA	
S=C1NCCOCCOCCOCCNC(=S)N2CCOCCOCCN1CCOCC2	4257080	INLZTUAVFCLGJW-UHFFFAOYSA-N	494.680	-0.534	0	50	JBAA	
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)cc2)n1	2772774	FUBLIYJDQYWLRM-UHFFFAOYSA-N	484.498	-0.028	0	50	JBAA	
O=C1C[C@@H](C(=O)N2C[C@@H](CNC(=O)c3nnn4ccccc34)C3(CCOCC3)C2)NC(=O)N1	1875360143	ZTNYVLZUAGVNLJ-KGLIPLIRSA-N	455.475	-0.688	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	245254997	DHRSSMFNEPPBSV-LYYGHALDSA-N	452.416	-0.106	0	50	JBAA	
O=C(CO)NCCC(=O)N1Cc2ccccc2OC2(C1)CN(C(=O)[C@H]1CCCCS1(=O)=O)C2	1875346984	GNRGENCARRVYRX-GOSISDBHSA-N	479.555	-0.546	0	50	JBAA	
COc1ccc2c(c1)OCCNC(=O)CN(C(=O)C[C@H]1C(=O)N(C)C(=O)N1C)CCCNC2=O	1857699515	RETPHHPHHCVXNF-INIZCTEOSA-N	475.502	-0.565	0	50	JBAA	
O=C(CCCC(=O)NCCn1nc2ccccn2c1=O)NCCn1nc2ccccn2c1=O	2325721736	SLHXIIILJWTDQC-UHFFFAOYSA-N	452.475	-0.592	0	50	JBAA	
CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC(=O)CNC[C@H](Cc2ccccc2)NC1=O	1704323101	TZSRZMZHPRKVAS-ROPHOZQPSA-N	457.575	-0.046	0	50	JBAA	
NCCOCCOCCOCCC(=O)Nc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325899013	IZJGFGDMABMUDH-KRWDZBQOSA-N	476.486	-0.575	0	50	JBAA	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	238881517	ALTWMMSPMJSYAL-ZAQWZNKZSA-N	560.523	-0.011	0	50	JBAA	biogenic,in-vitro
Cn1c(=O)c2c(nc(SCSc3nc4c(c(=O)n(C)c(=O)n4C)n3C)n2C)n(C)c1=O	8442427	JIEZVKNOGDBBON-UHFFFAOYSA-N	464.533	-0.903	0	50	JBAA	biogenic
CNc1ccc(C(=O)N2CCC3(CC2)C[C@H]3NC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)cc1F	2325822468	ZMMQIRVMZAGVMY-JKSUJKDBSA-N	452.508	-0.109	0	50	JBAA	
CC(=O)N1CCN(Cc2cn(-c3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)nn2)CC1	1875355644	CKVHTIROHNYFCW-LJQANCHMSA-N	451.487	-0.308	0	50	JBAA	
C[C@@H]1CN(S(=O)(=O)c2cnc3c(c2)c(O)nc(=O)n3C)CCN1c1nccn2cnnc12	1775990521	XSBFQMQVZGOLQG-LLVKDONJSA-N	457.476	-0.629	0	50	JBAA	
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O	96503485	ZYPBFSLIVZGGED-UHFFFAOYSA-N	485.571	-0.431	0	50	JBAA	in-vitro
CCS(=O)(=O)N[C@H](C)C(=O)N[C@@H]1CC(=O)N(C2CN(C(=O)c3csc(C(C)=O)c3)C2)C1	1875322296	OPHJQZKFFXNSEB-BXUZGUMPSA-N	470.573	-0.180	0	50	JBAA	
O=C(O)CNS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NCC(=O)O)ccc1-2	1814192	WWRVMJRPZWKRBR-UHFFFAOYSA-N	454.438	-0.376	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)C1CCOCC1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857708151	HVPFXBWXFZKJRP-IERDGZPVSA-N	490.557	-0.646	0	50	JBAA	
NC(=O)CC[C@H](C(=O)NCC(=O)c1cccc(F)c1Cl)n1cc(C[C@H]2NC(=O)NC2=O)nn1	2325851387	YOUJKIYVUDGANA-CHWSQXEVSA-N	479.856	-0.373	0	50	JBAA	
COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	30731133	CRWVOYRJXPDBPM-HSCJLHHPSA-N	475.494	-0.582	0	50	JBAA	world
CC1=C(C(=O)N[C@@H]2CCC[C@@H]3CN(C(=O)CN(C)S(=O)(=O)N(C)C)C[C@H]32)CCS1(=O)=O	1875322265	NXPDYKWFJSZKIB-DJIMGWMZSA-N	476.621	-0.440	0	50	JBAA	
O=C(O)c1ccc[n+](CCS(=O)(=O)CCS(=O)(=O)CC[n+]2cccc(C(=O)O)c2)c1	25691918	ISFSAVVLDDOPGA-UHFFFAOYSA-P	458.514	-0.812	0	50	JBAA	
C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@H]1O	299872823	OOYPZQBTAUBPBA-MOKLFSPPSA-N	476.526	-0.168	0	50	JBAA	
NC(=O)c1cc(C(=O)NS(=O)(=O)c2ccc(CNC(=O)CN3CCCC3=O)s2)co1	1875325331	VXKYGTZPYJDSDN-UHFFFAOYSA-N	454.486	-0.203	0	50	JBAA	
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@]41C	100060834	JJSYXNQGLHBRRK-SFEDZAPPSA-N	493.553	-0.188	0	50	JBAA	in-vitro
CN(C)C(=O)CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1	952858583	DYJHSUSQJIOKLP-RDJZCZTQSA-N	457.491	-0.540	0	50	JBAA	
CNc1ccc(C(=O)N2CCC3(CC2)C[C@@H]3NC(=O)[C@@H]2CS(=O)(=O)CC(=O)N2)cc1F	2325822467	ZMMQIRVMZAGVMY-HOTGVXAUSA-N	452.508	-0.109	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	105338363	AFDRLILJDIBGJO-FDPKGLCPSA-N	456.404	-0.899	0	50	JBAA	
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	8215662	SUYVUBYJARFZHO-RRKCRQDMSA-N	491.183	-0.600	0	50	JBAA	endogenous,in-man
Cn1nc2n(c1=O)C[C@@H](C(=O)N1CCCNC(=O)c3ncccc3OCCNC(=O)CCC1)CC2	1857711792	MQYMSLOFJZDERE-INIZCTEOSA-N	485.545	-0.523	0	50	JBAA	
CC(C)[C@H](C(=O)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1)N1C(=O)c2ccccc2C1=O	238901047	KQNLYZWFWSWXOV-IRMNNIRPSA-N	512.479	-0.597	0	50	JBAA	
CN1CCn2nc(C(=O)N3CCCNC(=O)c4ncccc4OCCNC(=O)CCC3)cc2C1=O	1857703998	ZECPAEGAJAHHPJ-UHFFFAOYSA-N	483.529	-0.085	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(C(=O)C3CCC3)C[C@H]2CC1=O	1616091116	BGNYSJHBBXXPLC-APWZRJJASA-N	467.530	-0.120	0	50	JBAA	
Cn1ccnc1N1CCN(CC(=O)Nc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325899937	FMIDJUMDZCGPJN-KRWDZBQOSA-N	479.497	-0.418	0	50	JBAA	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@@H](OC=O)c3ccccc3)[C@@H]2SC1	3977815	RRJHESVQVSRQEX-JDFRZJQESA-N	490.523	-0.045	0	50	JBAA	biogenic
CN1C(=O)CN(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)C1=O	2325896707	DTVKIZZWBAEOFH-HNNXBMFYSA-N	498.496	-0.710	0	50	JBAA	
CN1CCNC(=O)C[C@H]2CN(C(=O)c3ccncc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	1704337223	YLSMNRTZGYFUHV-FXAWDEMLSA-N	490.524	-0.212	0	50	JBAA	
Cn1ncc2c(O)nc(=NCCCc3ccc4c(c3)C(=O)N([C@@H]3CCC(=O)NC3=O)C4=O)[nH]c21	2325895756	IQDUKOHBHCODPJ-OAHLLOKOSA-N	463.454	-0.063	0	50	JBAA	
CN(CC(=O)N1CCN(C(=O)CNS(=O)(=O)N(C)C)CC1)C(=O)c1cccc2cnsc12	1875322016	FRZSDLMKBQPXCQ-UHFFFAOYSA-N	482.588	-0.565	0	50	JBAA	
Cc1sc(=O)n(CC(=O)N(C)C[C@@H]2CCCN(C(=O)CNS(=O)(=O)N(C)C)C2)c1C	1875321888	ACOKXMCTRXKTJF-HNNXBMFYSA-N	461.610	-0.380	0	50	JBAA	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@@H]2SC1	3830400	RRJHESVQVSRQEX-QEORTHHSSA-N	490.523	-0.045	0	50	JBAA	biogenic,in-man
Cn1ccnc1N1CCN(CC(=O)Nc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325899864	BGZBJNNVLPFDIR-INIZCTEOSA-N	479.497	-0.418	0	50	JBAA	
CN1CCNC(=O)C[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	1616110451	MYGAJXAXUYJYJX-XLIONFOSSA-N	490.524	-0.212	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	239309692	HTNNEZBGMFRTGQ-NSOKGPEJSA-N	452.416	-0.106	0	50	JBAA	
O=C1C[C@@H](C(=O)N[C@@H]2CN(C(=O)CNC(=O)c3ccccc3)C3(CCOCC3)C2)NC(=O)N1	1875334334	KIGIIRGBMYNQCJ-HOTGVXAUSA-N	457.487	-0.719	0	50	JBAA	
Nc1ccn([C@H]2CC[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)n1	13516800	ARLKCWCREKRROD-POYBYMJQSA-N	451.158	-0.154	0	50	JBAA	in-vivo
Cn1cnnc1CCC(=O)N1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1	952861580	DQILRWKVNVMWHT-RDJZCZTQSA-N	467.490	-0.647	0	50	JBAA	
CN(C)C(=O)[C@@H]1CCCN1C(=O)CNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325897191	QQSHSDIMHIWFPB-CABCVRRESA-N	455.471	-0.421	0	50	JBAA	
O=C([C@H]1CCCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1)N1C[C@H]2CC[C@H]1C2	2325828581	LKGYHORHYAAURD-URSFSEOJSA-N	458.519	-0.335	0	50	JBAA	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1	3830397	RRJHESVQVSRQEX-SUYBPPKGSA-N	490.523	-0.045	0	50	JBAA	biogenic,in-man
O=C(CO)NCCC(=O)N1Cc2ccccc2OC2(C1)CN(C(=O)[C@@H]1CCCCS1(=O)=O)C2	1875346985	GNRGENCARRVYRX-SFHVURJKSA-N	479.555	-0.546	0	50	JBAA	
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1	3830394	OLVCFLKTBJRLHI-AXAPSJFSSA-N	462.513	-0.226	0	50	JBAA	world
CN(C)S(=O)(=O)CCCN1C[C@@H]2NC(=O)c3ncccc3OCCn3cc(nn3)CO[C@H]2C1	952857754	NFCFRKREVYMZKM-WMZOPIPTSA-N	479.563	-0.654	0	50	JBAA	
CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H]2CNC[C@@H](CNC1=O)O2	1857699592	VIKXSBNLTAEMIT-VNTMZGSJSA-N	473.574	-0.810	0	50	JBAA	
O=C(C[C@@H]1CC(=O)NC1=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnnn2c1	1875361593	WIODEDFAOIXFNZ-CABCVRRESA-N	455.475	-0.695	0	50	JBAA	
Nc1c(O)nc(O)nc1C(=O)NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325896631	BTOLEONBDSTYSZ-GFCCVEGCSA-N	497.468	-0.507	0	50	JBAA	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	2108752	QJKHZNZHQXABJA-PHEZNFQVSA-N	466.487	-0.053	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(C(=O)c3ccccn3)C[C@H]2CC1=O	1615709673	RWODZUFIAUHZFM-UZLBHIALSA-N	490.524	-0.212	0	50	JBAA	
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@H]4CS(=O)(=O)C[C@@H]4O)cn1c23	888104975	SPOJLGXOQBOZBC-DQYPLSBCSA-N	494.545	-0.267	0	50	JBAA	
CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O	15722328	HZDFWTSYGOUTRD-QAETUUGQSA-N	459.588	-0.934	0	50	JBAA	
CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O	38576914	VBQDUSUKSGAFMN-OACKDKIBSA-N	484.557	-0.525	0	50	JBAA	biogenic
O=C(O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21	66327971	ZJOXACLWNQEOCP-UHFFFAOYSA-N	468.466	-0.042	0	50	JBAA	
Cn1c(N)c(-c2c(-c3ccc4c(c3)OCCO4)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	12427780	SVLKXCWXWRKQKF-UHFFFAOYSA-N	466.454	-0.350	0	50	JBAA	
CN1CCNC(=O)C[C@H]2CN(C(=O)c3ccc[nH]3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952858989	MDESKPFFZOGXII-HNAYVOBHSA-N	478.513	-0.279	0	50	JBAA	
C[C@@H]1CCCN(C(=O)CN2C(=O)CN(C)C2=O)[C@@H]1CCCNC(=O)CN(C)S(C)(=O)=O	1875322446	TUNFGVPOIFNWCY-HUUCEWRRSA-N	459.569	-0.705	0	50	JBAA	
O=P(O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O	8217141	UFJPAQSLHAGEBL-RRKCRQDMSA-N	492.167	-0.476	0	50	JBAA	endogenous,in-man
O=C(/C=C/c1cncnc1O)NC[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)NC(=O)N1	1875360073	YGAYWFIEDITJOJ-CSLAMCDYSA-N	450.455	-0.137	0	50	JBAA	
CCCn1c(N)c(N(CCOC)C(=O)CSc2nc3c(N)[nH]c(=N)nc3[nH]2)c(O)nc1=O	1875351367	TXLUQDIDBFLNAC-UHFFFAOYSA-N	464.512	-0.626	0	50	JBAA	
CC(C)OCC(=O)N1C[C@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@H]2C1	1616091356	DUTDZHOOIYKYKM-APWZRJJASA-N	485.545	-0.496	0	50	JBAA	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)ccc12	252346975	NQNQVDSDHNAVHV-GQSCTRQFSA-N	453.488	-0.673	0	50	JBAA	biogenic
CN1C(=O)C([C@@H]2Cc3cc4c(cc3CC23C(=O)N(C)C(=O)N(C)C3=O)OCO4)C(=O)N(C)C1=O	263586738	XIRNFKNNSUOTTJ-LBPRGKRZSA-N	470.438	-0.167	0	50	JBAA	biogenic
CC(=O)OC[C@@H]1O[C@H](Sc2nnc(O)nc2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	238923636	PDDJQVOWAJDKPZ-VGBQHSPPSA-N	475.432	-0.542	0	50	JBAA	
Cn1c(=O)nc(O)c2cc(C(=O)N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)cnc21	918611334	ASLRUKIAKHNKEH-UHFFFAOYSA-N	454.468	-0.059	0	50	JBAA	
C[C@@H]1NC(=O)CCCN(C(=O)CO)CCCNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O	1704335296	CSADEZXKPKDTNQ-HNAYVOBHSA-N	457.531	-0.179	0	50	JBAA	
O=S(=O)(c1cc(S(=O)(=O)N2CCOCC2)c(N2CCOCC2)s1)N1CCOCC1	12428264	VEUOWXWQAABKGR-UHFFFAOYSA-N	467.591	-0.374	0	50	JBAA	
O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(C(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	244724572	MWPAFVUFNXYRAX-JWWQVWRMSA-N	492.532	-0.729	0	50	JBAA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)O	239203359	SFEMUUMEPTYWHN-FSSWDIPSSA-N	648.762	-0.282	0	50	JBAA	
CS(=O)(=O)N1CC(C(=O)N[C@@H]2CC(=O)N(C3CN(C(=O)C4(c5cccs5)CC4)C3)C2)C1	1875322146	JXIYOBHYENOBTE-CQSZACIVSA-N	466.585	-0.401	0	50	JBAA	
CN1CCN(C(=O)CN(CC(=O)N2CCN(C)CC2)S(=O)(=O)c2ccc(Cl)cc2)CC1	16488527	FMLACDAYTZXBQY-UHFFFAOYSA-N	472.011	-0.121	0	50	JBAA	
O=P(O[C@H]1CCS(=O)(=O)C1)(O[C@H]1CCS(=O)(=O)C1)O[C@H]1CCS(=O)(=O)C1	245204223	CKXKYDWBICWVQL-SRVKXCTJSA-N	452.465	-0.294	0	50	JBAA	
CCCCC[C@@H]1O[C@@H](O)C[C@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	95644639	ICRIFHIWWXQBPY-RKWLLSJHSA-N	463.553	-0.347	0	50	JBAA	in-vitro
CN1CCNC(=O)C[C@H]2CN(C(=O)C3CCC3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952857757	XEMVHAHZFFEPLT-QFBILLFUSA-N	467.530	-0.120	0	50	JBAA	
Cc1cc(C(=O)N2CCNC(=O)[C@H]([C@@H](C)O)NC(=O)c3ccc(C)c(c3)OCCNC(=O)C2)no1	1857711058	YYNRFIWZHTXLEL-QRWLVFNGSA-N	487.513	-0.462	0	50	JBAA	
CC(=O)O[C@H](C(=O)NC[C@@H]1CCCO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC[C@@H]1CCCO1	239296783	DHZGKAWIFVVCSS-PZENNZQWSA-N	544.554	-0.696	0	50	JBAA	
Cn1c(N)c(-c2c(-c3ccc4c(c3)OCO4)[nH]c3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O	12427781	BNLIUHFSOLKKQV-UHFFFAOYSA-N	452.427	-0.392	0	50	JBAA	
O=C1CN(CC(=O)NC[C@@H]2c3ccccc3CCN2C(=O)C[C@@H]2CCC(=O)NC2=O)CCN1	1875334551	UJBFRLICTPDMAD-FUHWJXTLSA-N	455.515	-0.897	0	50	JBAA	
CNS(=O)(=O)c1cc(C(=O)NCCCN(C)Cc2cn(CC(=O)O)nn2)ccc1OC	1875355265	FNTUHQXSVGQHSQ-UHFFFAOYSA-N	454.509	-0.469	0	50	JBAA	
C[C@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(NC(=O)c2occc2Br)C1	1875322148	KCJVODQUPIQNLT-FEUHOPSXSA-N	498.377	-0.665	0	50	JBAA	
C[C@H]1CN(C[C@@H]2CN(C)CCO2)CCN1C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	1875325378	MMZWVWJNWUGTCE-RXVVDRJESA-N	472.590	-0.195	0	50	JBAA	
CCC(=O)N1CCCC(=O)NCCOc2ccc(F)cc2C(=O)N[C@@H](CCC(N)=O)C(=O)NCC1	1857710697	KQKGDCPGYTWYDH-KRWDZBQOSA-N	493.536	-0.167	0	50	JBAA	
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1	3830405	MLYYVTUWGNIJIB-BXKDBHETSA-N	454.519	-0.636	0	50	JBAA	biogenic,fda
CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	2572666	ZNOVTXRBGFNYRX-OLZOCXBDSA-N	459.463	-0.258	0	50	JBAA	biogenic,world
CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)N2CCN(CC(=O)N[C@@H](C)CC)CC2)CC1	2325816906	NQBFJGUCJJVZRH-ROUUACIJSA-N	452.600	-0.896	0	50	JBAA	
COc1cc(C)c(C(=O)O[C@@H]2[C@@H](CO)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2OC(C)=O)c(OC)c1	31160383	MAWCJLLSYLMLHT-UTRMSSBJSA-N	464.427	-0.091	0	50	JBAA	biogenic,in-vitro
Cn1ncc2c(O)nc(=NCCCc3ccc4c(c3)C(=O)N([C@H]3CCC(=O)NC3=O)C4=O)[nH]c21	2325895755	IQDUKOHBHCODPJ-HNNXBMFYSA-N	463.454	-0.063	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(Cc1nccn1C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857740589	LJDROBYFAFAPNB-IERDGZPVSA-N	472.546	-0.665	0	50	JBAA	
C[C@@H](NS(C)(=O)=O)C(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(NC(=O)c2occc2Br)C1	1875322149	KCJVODQUPIQNLT-IQMDTDKHSA-N	498.377	-0.665	0	50	JBAA	
Cc1ccccc1OC[C@@H](O)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	19929680	WXKYSLMLBOAJDX-INIZCTEOSA-N	458.519	-0.714	0	50	JBAA	
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)cn1c23	888104967	SPOJLGXOQBOZBC-CSMYWGQOSA-N	494.545	-0.267	0	50	JBAA	
Cn1c(=O)c2c(nc(Oc3cccc(Oc4nc5c(c(=O)n(C)c(=O)n5C)n4C)c3)n2C)n(C)c1=O	784776	UMGBOSXCPOCUEN-UHFFFAOYSA-N	494.468	-0.161	0	50	JBAA	
COCCn1c(N)c(C(=O)CN2CCN(Cc3nc(O)c4ccccc4n3)CC2)c(O)nc1=O	1875359132	VOHDSWRYPIUYDT-UHFFFAOYSA-N	469.502	-0.173	0	50	JBAA	
CCOC(=O)CC[C@H](NC(=O)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC	670421355	JFIBVZALJAHCOE-OKILXGFUSA-N	460.480	-0.231	0	50	JBAA	
COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257541913	SJJRKHVKAXVFJQ-HBFRDEGOSA-N	466.439	-0.055	0	50	JBAA	
O=C1CN(CC(=O)NC[C@H]2c3ccccc3CCN2C(=O)C[C@@H]2CCC(=O)NC2=O)CCN1	1875334553	UJBFRLICTPDMAD-WMZOPIPTSA-N	455.515	-0.897	0	50	JBAA	
CC1(C)NC(=O)N(C[C@H](O)COc2cccc(OC[C@H](O)CN3C(=O)NC(C)(C)C3=O)c2)C1=O	13382318	RVPYISOFQGOFOA-OKILXGFUSA-N	478.502	-0.173	0	50	JBAA	
CN1CC[C@]23c4c5ccc(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5	100055115	VLSHIBYUEOPPRX-NSSRKTJTSA-N	461.467	-0.804	0	50	JBAA	in-vitro
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@@H]2C1	238808818	CCRXMHCQWYVXTE-WLOKIHQYSA-N	929.107	-0.248	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1ccccn1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857707495	ANOHPYZBRVDJKU-IERDGZPVSA-N	483.525	-0.364	0	50	JBAA	
COCCN=c1nc(Sc2ccc(S(=O)(=O)N3CCOCC3)cn2)[nH]c(=NCCOC)[nH]1	1875391144	CVACTFCPJGLDRZ-UHFFFAOYSA-N	485.592	-0.601	0	50	JBAA	
COc1ccc2cc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(CO)CO)C[C@@H]1NC2=O	1704316751	CMIVKYPTRZULIN-UGKGYDQZSA-N	471.510	-0.081	0	50	JBAA	
O=C(NCCNC(=O)[C@@H]1[C@H]2COC[C@H]21)[C@H]1CCCN(C(=O)CN2C(=O)Cc3ccccc32)C1	1875334249	HHFSNIJAVWNOIW-VDVULAQNSA-N	454.527	-0.061	0	50	JBAA	
CC(C)[C@H](C(=O)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)N1C(=O)c2ccccc2C1=O	238901045	KQNLYZWFWSWXOV-CISPDTKVSA-N	512.479	-0.597	0	50	JBAA	
O=C(CCn1cc[nH]c(=O)c1=O)N[C@@H]1CCCC12CN(C(=O)c1cccc3c1C(=O)NC3)C2	1875359265	ZLVLRGDZXWAHDH-MRXNPFEDSA-N	451.483	-0.019	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)CN2	9212426	VVIAGPKUTFNRDU-CHWSQXEVSA-N	473.446	-0.731	0	50	JBAA	endogenous,world
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)=C(O)C(=O)C[C@]1(C)[C@@H]4[C@@H](O)[C@@H]2O	261506029	YDWODLQEUPYKGJ-KOKOBKOLSA-N	480.466	-0.429	0	50	JBAA	biogenic
CC(=O)O[C@H](C(=O)NC[C@@H]1CCCO1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)NC[C@H]1CCCO1	239296784	DHZGKAWIFVVCSS-RXGLGVBBSA-N	544.554	-0.696	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)C[C@@H]1CC[C@H](CNC2=O)N1C(=O)c1c[nH]nc1-n1cnnn1	1857708661	FYHGXTLADPAHTA-JKSUJKDBSA-N	479.501	-0.004	0	50	JBAA	
COc1ccc([C@@H]2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3[C@@H]2O)c(O)c1OC	1775937550	JTRBZHFVAAWBNR-IOXUZUKPSA-N	480.466	-0.202	0	50	JBAA	
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@H](CCSC)C(=O)O	255965009	BOCWTHDHJPOLAY-RWMBFGLXSA-N	468.667	-0.257	0	50	JBAA	
COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@@H]1CCS(=O)(=O)C1)CCCNC2=O	2100533549	UPMXSOQRHOIKMJ-CQSZACIVSA-N	453.517	-0.413	0	50	JBAA	
CC(C)OCC(=O)N1C[C@@H]2CC(=O)NCCN(C)C(=O)c3cccn(c3=O)Cc3cn(nn3)[C@@H]2C1	952856317	DUTDZHOOIYKYKM-QFBILLFUSA-N	485.545	-0.496	0	50	JBAA	
O=C1CN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)CCN1Cc1ccc(F)cc1F	1875309939	VPZWSKAKLKQQQI-HAXDFEGKSA-N	476.440	-0.435	0	50	JBAA	
C[C@@H](C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)n1cnc2c(N)ncnc21	1775989329	KVCDXOWMEYDFMI-AWEZNQCLSA-N	459.536	-0.367	0	50	JBAA	
CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@H]1OC(C)=O	4534351	JLZCAXCVNVVXJL-RTOGKPCTSA-N	488.251	-0.212	0	50	JBAA	in-vitro
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	31156122	CQLRUIIRRZYHHS-UVHBULKNSA-N	478.406	-0.236	0	50	JBAA	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	34656805	WPIWKTDTMIYODW-HKUMRIAESA-N	496.210	-0.535	0	50	JBAA	
COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)ccc1O	13536500	YCUNOXSUHVGZRI-XMHBHJPISA-N	478.406	-0.236	0	50	JBAA	in-vitro
NCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12	96034855	GVGZXRGPGZMYTB-LNLFQRSKSA-N	462.613	-0.147	0	50	JBAA	in-vitro
Cc1ccc(S(=O)(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]2CCN(c3cc(O)nc(O)n3)C2)cc1C	2325878148	GKVSUWLMSJMZED-GDBMZVCRSA-N	492.558	-0.188	0	50	JBAA	
Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	98052581	MSSJGFVZLYCDOA-MBMVNNNZSA-N	483.528	-0.399	0	50	JBAA	in-vitro
COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@H](O)CN1CCOCC1	19782044	YLVCFFFEJQWPOG-HXUWFJFHSA-N	450.580	-0.027	0	50	JBAA	
CN1CCNC(=O)C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	952862867	MYGAJXAXUYJYJX-FXAWDEMLSA-N	490.524	-0.212	0	50	JBAA	
CCOC(=O)CC[C@H](NC(=O)C(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC	670421354	JFIBVZALJAHCOE-KBPBESRZSA-N	460.480	-0.231	0	50	JBAA	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O	3918045	PAOANWZGLPPROA-RQXXJAGISA-N	499.528	-0.164	0	50	JBAA	in-vivo
COc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	257373319	WBVBRJPPWYRNPU-HSCJLHHPSA-N	477.510	-0.358	0	50	JBAA	
Cn1cc(S(=O)(=O)N2CCCCNC(=O)C[C@@H]3CCCCN3CCC2)c(=O)n(C)c1=O	2100534075	SIQZABNNILVEFI-INIZCTEOSA-N	455.581	-0.381	0	50	JBAA	
CC(C)C[C@@H]1NC(=O)CCCNC(=O)[C@@H](N)Cc2ccc(cc2)OCC(=O)NCCN(C)C1=O	1704336758	OJAKGHLYXOPDSM-PMACEKPBSA-N	475.590	-0.049	0	50	JBAA	
O=C1CC[C@@H](N2Cc3c(C(=O)N4CCN(C(=O)N5CCNCC5)CC4)cccc3C2=O)C(=O)N1	2325896180	SMLMLCDMBVVSEG-GOSISDBHSA-N	468.514	-0.769	0	50	JBAA	
NC(=O)c1ccccc1CCC(=O)N1C[C@H](NC(=O)[C@@H]2C[C@H](O)CN2C(N)=O)CC2(CC2)C1	1875334635	XKGQDCXXSLRNKM-RYRKJORJSA-N	457.531	-0.271	0	50	JBAA	
CCCS(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)N1CCN(C(=O)Cc2nc(C)cs2)CC1	1875322018	FUBIIWQPERRLCS-HNNXBMFYSA-N	473.621	-0.159	0	50	JBAA	
C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	299872822	OOYPZQBTAUBPBA-FCAXKSSISA-N	476.526	-0.168	0	50	JBAA	
COC(=O)c1cc(=NC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[nH]n1C	2325776622	CSVFOLYFVRYMID-UHFFFAOYSA-N	465.488	-0.062	0	50	JBAA	
O=C1CC[C@H](N2Cc3c(C(=O)N4CCN(C(=O)N5CCNCC5)CC4)cccc3C2=O)C(=O)N1	2325896181	SMLMLCDMBVVSEG-SFHVURJKSA-N	468.514	-0.769	0	50	JBAA	
COCCN1CC(=O)N[C@H]2CCc3c(c(nn3C)C(=O)NCCCN(C(C)=O)CCCC1=O)C2	1875240330	AIOLAZQEOWSVPS-KRWDZBQOSA-N	476.578	-0.369	0	50	JBAA	
Cc1cnn(C)c1NC(=O)C(=O)NCCCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325898016	PSCOPMQQSSCLHP-INIZCTEOSA-N	480.481	-0.183	0	50	JBAA	
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@H]4CS(=O)(=O)C[C@H]4O)cn1c23	888104978	SPOJLGXOQBOZBC-OAUYIBNBSA-N	494.545	-0.267	0	50	JBAA	
CCCCC[C@@H]1O[C@@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	95644640	ICRIFHIWWXQBPY-IQNXINDISA-N	463.553	-0.347	0	50	JBAA	in-vitro
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	244700832	JUXCRMPAZJANBT-ZIVNCQHPSA-N	452.416	-0.106	0	50	JBAA	
NC(=O)CC[C@@H](C(=O)NCC(=O)c1cccc(F)c1Cl)n1cc(C[C@@H]2NC(=O)NC2=O)nn1	2325851390	YOUJKIYVUDGANA-STQMWFEESA-N	479.856	-0.373	0	50	JBAA	
C#CCOc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1	222589180	JXBIGWQNNSJLQK-XNFGBDPYSA-N	495.540	-0.790	0	50	JBAA	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@@H](OC)[C@H]1OC	247911001	YLGXILFCIXHCMC-XQGGFPAYSA-N	454.513	-0.164	0	50	JBAA	endogenous,in-man
CC(=O)N1CCN(Cc2cn(-c3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)nn2)CC1	1875355643	CKVHTIROHNYFCW-IBGZPJMESA-N	451.487	-0.308	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	5368600	AFDRLILJDIBGJO-JMIFQINSSA-N	456.404	-0.899	0	50	JBAA	
CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]41C	8221298	JJSYXNQGLHBRRK-YSOSZROBSA-N	493.553	-0.188	0	50	JBAA	in-vitro
Cc1cn([C@H]2CC[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O	13519271	URGJWIFLBWJRMF-JGVFFNPUSA-N	466.169	-0.134	0	50	JBAA	in-vitro
COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257541914	SJJRKHVKAXVFJQ-UWQHEJLZSA-N	466.439	-0.055	0	50	JBAA	
Cn1nc2n(c1=O)C[C@@H](C(=O)N1CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C1)CC2	1857702576	OHVDMFRKBFZTDY-AWEZNQCLSA-N	490.948	-0.045	0	50	JBAA	
N[C@@H](Cn1cc(I)c(=O)n(Cc2ccc(C(=O)O)cc2)c1=O)C(=O)O	3996012	JHSYCOCOIYSZGI-NSHDSACASA-N	459.196	-0.227	0	50	JBAA	in-vitro
Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O1	8664605	SUYVUBYJARFZHO-XVMARJQXSA-N	491.183	-0.600	0	50	JBAA	
CN1C(=O)CCCN(C(=O)CCc2nc(O)n[nH]2)CCCNC(=O)c2nn(C)c3c2C[C@H]1CC3	1875240695	GHNMOXLSCCSXAA-CQSZACIVSA-N	472.550	-0.065	0	50	JBAA	
CCCCC[C@@H]1O[C@H](O)C[C@@H]1SC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	101793389	ICRIFHIWWXQBPY-WLZFUECHSA-N	463.553	-0.347	0	50	JBAA	in-vitro
CCN1C[C@]2(COC)CC[C@H](O)[C@]34[C@H]5C[C@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@H]([C@H](OC)[C@H]23)[C@@H]14	585661234	FPECZWKKKKZPPP-XSKVBDILSA-N	453.576	-0.527	0	50	JBAA	
O=c1c2c(Br)c3c(=O)n(CCO)c(=O)c3c(Br)c2c(=O)n1CCO	829495	HKZPWSSIZFFYRV-UHFFFAOYSA-N	462.050	-0.578	0	50	JBAA	
NCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	1875299911	AALWTHWLXIIKFU-IBGZPJMESA-N	492.529	-0.589	0	50	JBAA	
O=C(O)CCOCCOCCN(CCOCCOCCC(=O)O)C(=O)CCN1C(=O)C=CC1=O	725239211	IEXQAPPGJQEYIT-UHFFFAOYSA-N	488.490	-0.854	0	50	JBAA	
CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C	238809173	LLPWNQMSUYAGQI-OOSPGMBYSA-N	933.139	-0.417	0	50	JBAA	biogenic,in-vitro
COc1cccc(OC)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	29128982	SJJRKHVKAXVFJQ-QKYBYQKWSA-N	466.439	-0.055	0	50	JBAA	biogenic,in-vitro
CC(=O)N[C@@H]1[C@H](OC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	245254999	DHRSSMFNEPPBSV-QTVCLEQKSA-N	452.416	-0.106	0	50	JBAA	
Cc1nc(CCC(=O)N2C[C@@H]3NC(=O)c4ncccc4OCCn4cc(nn4)CO[C@H]3C2)n[nH]1	952861958	DPPXJZUFNBAHCH-RDJZCZTQSA-N	467.490	-0.349	0	50	JBAA	
Cn1cc(S(=O)(=O)N2CCCCNC(=O)C[C@H]3CCCCN3CCC2)c(=O)n(C)c1=O	2100534076	SIQZABNNILVEFI-MRXNPFEDSA-N	455.581	-0.381	0	50	JBAA	
CC(C)[C@H](C(=O)Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1)N1C(=O)c2ccccc2C1=O	238901048	KQNLYZWFWSWXOV-SEMCRLNDSA-N	512.479	-0.597	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)CC(C)C)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857708989	XKESAOOKZVBFAT-IERDGZPVSA-N	462.547	-0.026	0	50	JBAA	
O=C(C[C@H]1CC(=O)NC1=O)NC[C@@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnnn2c1	1875361594	WIODEDFAOIXFNZ-GJZGRUSLSA-N	455.475	-0.695	0	50	JBAA	
COCCCN(C(=O)CN1Cc2[nH]c(=N)nc(O)c2C1)c1c(O)nc(=O)n(Cc2ccccc2)c1N	1875350333	ISHUOTQTLFITKV-UHFFFAOYSA-N	496.528	-0.127	0	50	JBAA	
O=C(N[C@@H]1CCCC[C@]12CCN(C(=O)CN1C(=O)CCC1=O)C2)c1cc2n(n1)CCNC2=O	1875360126	ZIEHYHMYWFLBLI-OPAMFIHVSA-N	456.503	-0.333	0	50	JBAA	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O2)c(=O)nc1O	8215959	NHVNXKFIZYSCEB-XLPZGREQSA-N	482.168	-0.751	0	50	JBAA	endogenous,in-man
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(C(=O)c3cccnc3)C[C@H]2CC1=O	1616093156	SSFCOSGFRPYNJG-XLIONFOSSA-N	490.524	-0.212	0	50	JBAA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCP(=O)(O)O	144847876	UEQSLJQFVIWCCW-UHFFFAOYSA-N	492.499	-0.057	0	50	JBAA	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	238881514	ALTWMMSPMJSYAL-AZCSMPELSA-N	560.523	-0.011	0	50	JBAA	biogenic,in-vitro
COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2	31158236	XIUVHOSBSDYXRG-UVTAEQIVSA-N	468.455	-0.808	0	50	JBAA	biogenic,in-vitro
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc1	2867225	ADPFLXJQLMNFIT-MRXNPFEDSA-N	475.405	-0.269	0	50	JBAA	
O=C(Nc1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	238881516	ALTWMMSPMJSYAL-SSIIITMNSA-N	560.523	-0.011	0	50	JBAA	biogenic,in-vitro
Cc1ccc2cc1OCCNC(=O)CN(Cc1cccnc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857741615	DRBFJVPBMREEFX-VGSWGCGISA-N	469.542	-0.004	0	50	JBAA	
Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	19929682	WXKYSLMLBOAJDX-MRXNPFEDSA-N	458.519	-0.714	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	25691750	JLZCAXCVNVVXJL-CYFJXOGMSA-N	488.251	-0.212	0	50	JBAA	
COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(=O)n1	5700065	XXYFXHPNMXEYSH-NBZXXOOGSA-N	456.404	-0.493	0	50	JBAA	
Nc1c(O)nc(O)nc1C(=O)NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325896632	BTOLEONBDSTYSZ-LBPRGKRZSA-N	497.468	-0.507	0	50	JBAA	
CN1C(=O)CN(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)C1=O	2325896708	DTVKIZZWBAEOFH-OAHLLOKOSA-N	498.496	-0.710	0	50	JBAA	
COc1ccc(OC[C@@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5358306	AURBHJIPHZYWEC-HNNXBMFYSA-N	458.519	-0.366	0	50	JBAA	
CC(/C=C/C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1	33953968	YECWTLGLNDDPGE-PIFXLSLCSA-N	464.515	-0.078	0	50	JBAA	biogenic,in-vitro
O=C(/C=C/c1cncnc1O)NC[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC(=O)NC(=O)N1	1875360074	YGAYWFIEDITJOJ-WBXGCANISA-N	450.455	-0.137	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccn2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	239415418	UKJWLOHPJYXKNL-ZIVNCQHPSA-N	452.416	-0.106	0	50	JBAA	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5	14089740	GNJCUHZOSOYIEC-GAROZEBRSA-N	461.467	-0.885	0	50	JBAA	endogenous,world
C[C@H](NS(C)(=O)=O)C(=O)NCCN(Cc1ccccc1)C(=O)[C@@H]1CCCNS1(=O)=O	1875322537	VXTMGTHKXMOZIB-HOCLYGCPSA-N	460.578	-0.849	0	50	JBAA	
NS(=O)(=O)CCCC(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1	1857708864	RFKUBZNYNFJDHN-UHFFFAOYSA-N	460.940	-0.134	0	50	JBAA	
N=c1ncn(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)[nH]1	2325897351	VAINWUBDOCZOBU-AWEZNQCLSA-N	468.474	-0.900	0	50	JBAA	
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	4349394	CQLRUIIRRZYHHS-LFXZADKFSA-N	478.406	-0.236	0	50	JBAA	in-vitro,metabolite
Cc1ccc[n+]2c(=O)c3c([nH]c12)=[N+](Cc1ccccc1)/C(=C(/O)N[C@@H]1CCS(=O)(=O)C1)C=3	334158993	SMJFATHWYIMTLL-QGZVFWFLSA-P	452.536	-0.589	0	50	JBAA	
COC(=O)[C@@H]1C[C@H](n2cc(-c3cc(F)c(N)c(F)c3)nn2)CN1C(=O)COc1nc(O)nc(O)n1	1875358009	FRPMBMREVOBKAD-ZANVPECISA-N	492.399	-0.204	0	50	JBAA	
O=C(N[C@@H]1CS(=O)(=O)C12CCN(C(=O)CN1CSCC1=O)CC2)c1cc(=O)cc(Cl)[nH]1	2325822394	UXIXOUSYHKJJFU-CYBMUJFWSA-N	488.975	-0.551	0	50	JBAA	
NCCOCCOCCOCC(=O)Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1501018280	XVWLOWJQNIVCEB-OAHLLOKOSA-N	462.459	-0.965	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	9212428	VVIAGPKUTFNRDU-OLZOCXBDSA-N	473.446	-0.731	0	50	JBAA	endogenous,fda
Cn1nc(CNC(=O)CNC(=O)c2cccs2)c2c1CCN(C(=O)[C@H]1CCNC(=O)C1)C2	1875322424	SDVFMMUNHAKUDU-ZDUSSCGKSA-N	458.544	-0.061	0	50	JBAA	
CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	3872462	QFAADIRHLBXJJS-ZAZJUGBXSA-N	474.555	-0.954	0	50	JBAA	in-vitro
CN1CCN(C(=O)c2cncc(N3CCN(c4cncc(C(=O)N5CCN(C)CC5)n4)CC3)n2)CC1	2325817122	OEUCTDWOFMIXOP-UHFFFAOYSA-N	494.604	-0.632	0	50	JBAA	
O=C1C[C@@H](C(=O)N2C[C@H](CNC(=O)c3nnn4ccccc34)C3(CCOCC3)C2)NC(=O)N1	1875360142	ZTNYVLZUAGVNLJ-KBPBESRZSA-N	455.475	-0.688	0	50	JBAA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(CCO)CC1)n2C[C@H](O)COc1ccc(Cl)cc1	19972757	CBPNNPCENVSQMT-HNNXBMFYSA-N	478.937	-0.369	0	50	JBAA	
Cc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1	1088003	IFMCHYUDLRXNAO-UHFFFAOYSA-N	493.528	-0.027	0	50	JBAA	biogenic,in-vitro
CSCC[C@H](N)C(=O)NCC(=O)N[C@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O	4557015	BOCWTHDHJPOLAY-XQQFMLRXSA-N	468.667	-0.257	0	50	JBAA	
CC1(C)NC(=O)N(C[C@@H](O)COc2cccc(OC[C@H](O)CN3C(=O)NC(C)(C)C3=O)c2)C1=O	8836829	RVPYISOFQGOFOA-ZIAGYGMSSA-N	478.502	-0.173	0	50	JBAA	
Nc1nc(SCCc2ccc(S(=O)(=O)O)cc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	84669726	MSSJGFVZLYCDOA-LSCFUAHRSA-N	483.528	-0.399	0	50	JBAA	
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(C)c3cc2c1C	252347091	UVHQBIYYQYRBOI-KLDKWKSESA-N	463.483	-0.099	0	50	JBAA	biogenic
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)[C@H](OC=O)c3ccccc3)[C@H]2SC1	3830399	RRJHESVQVSRQEX-DXCKQFNASA-N	490.523	-0.045	0	50	JBAA	biogenic,in-man
O=C(N[C@H]1CS(=O)(=O)C12CCN(C(=O)CN1CSCC1=O)CC2)c1cc(=O)cc(Cl)[nH]1	2325822395	UXIXOUSYHKJJFU-ZDUSSCGKSA-N	488.975	-0.551	0	50	JBAA	
O=C(C[C@H]1CC(=O)NC1=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnnn2c1	1875361596	WIODEDFAOIXFNZ-LSDHHAIUSA-N	455.475	-0.695	0	50	JBAA	
CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(CO[P@](=O)(O)OP(=O)(O)O)C[C@H]34)c2n1	13978086	WJDVSMBTIILRAJ-XEMBYONJSA-N	483.336	-0.361	0	50	JBAA	in-vitro
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@@H]1CC(=O)N(C2CN(C(=O)c3csc(C(C)=O)c3)C2)C1	1875322299	OPHJQZKFFXNSEB-SMDDNHRTSA-N	470.573	-0.180	0	50	JBAA	
C[C@@H](Sc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2325901161	WIADVWHWYQGNLC-NOZJJQNGSA-N	499.505	-0.569	0	50	JBAA	
NC(=O)c1ccccc1CCC(=O)N1C[C@H](NC(=O)[C@H]2C[C@@H](O)CN2C(N)=O)CC2(CC2)C1	1875334633	XKGQDCXXSLRNKM-JFIYKMOQSA-N	457.531	-0.271	0	50	JBAA	
CN(C)C(=O)[C@@H]1CCCN1C(=O)CNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325897192	QQSHSDIMHIWFPB-GJZGRUSLSA-N	455.471	-0.421	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccn2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	239415417	UKJWLOHPJYXKNL-VBRUWADQSA-N	452.416	-0.106	0	50	JBAA	
CC(C)CN1CCNC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)c2cc(on2)C1	1772705263	MBGYNSVUSXXHQM-QXGSTGNESA-N	494.593	-0.613	0	50	JBAA	
N=C(N)Nc1ccc(O[C@H]2C[C@@H](Oc3ccc(NC(=N)N)cc3)[C@H](NC(=N)N)C[C@@H]2NC(=N)N)cc1	58549725	MBDMLDIYZDMGFF-USTZCAOPSA-N	496.580	-0.011	0	50	JBAA	in-vitro
O=C(Cn1cnc2c(c1=O)CCNCC2)NCc1ccccc1CS(=O)(=O)N1CCOCC1	1875359766	PJFMDFWGHQUSSE-UHFFFAOYSA-N	475.571	-0.590	0	50	JBAA	
NS(=O)(=O)NCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1	113203949	WPFYQYPOBTVMOE-UHFFFAOYSA-N	464.233	-0.018	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2ccccn2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101863022	UKJWLOHPJYXKNL-JAYZULETSA-N	452.416	-0.106	0	50	JBAA	
COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N(C)[C@H]1CCS(=O)(=O)C1	230068932	XPCQIFKXULSUDN-AAEUAGOBSA-N	466.559	-0.185	0	50	JBAA	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]43C)[C@H]2C1	238808817	CCRXMHCQWYVXTE-BFOUDNLTSA-N	929.107	-0.248	0	50	JBAA	
Cc1oc2cc3oc(=O)c(CC(=O)N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(C)c3cc2c1C	252347092	UVHQBIYYQYRBOI-YVCBRDFCSA-N	463.483	-0.099	0	50	JBAA	biogenic
O=C(COc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)NCCCCn1ccnn1	2325897728	GDCLOFMHSACJBD-CQSZACIVSA-N	454.443	-0.345	0	50	JBAA	
CC[C@H](C)NC(=O)CN1CCN(C(=O)C(=O)N2CCN(CC(=O)N[C@H](C)CC)CC2)CC1	2325816904	NQBFJGUCJJVZRH-HDICACEKSA-N	452.600	-0.896	0	50	JBAA	
CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	4534353	JLZCAXCVNVVXJL-GCDPNZCJSA-N	488.251	-0.212	0	50	JBAA	in-vitro
COc1cccc(O)c1C(=O)OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	29128983	DIZYHORWVKHYCQ-PEVLUNPASA-N	452.412	-0.358	0	50	JBAA	biogenic,in-vitro
CSc1nc(N)c2ncn([C@@H]3[C@H](O)[C@H](O)[C@]4(CO[P@@](=O)(O)OP(=O)(O)O)C[C@H]34)c2n1	78937804	WJDVSMBTIILRAJ-AEKZPPTQSA-N	483.336	-0.361	0	50	JBAA	in-vitro
O=C(COc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)NCCCCn1ccnn1	2325897727	GDCLOFMHSACJBD-AWEZNQCLSA-N	454.443	-0.345	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	101664410	JUXCRMPAZJANBT-JAYZULETSA-N	452.416	-0.106	0	50	JBAA	
O=C1CN(CC(=O)NC[C@@H]2c3ccccc3CCN2C(=O)C[C@H]2CCC(=O)NC2=O)CCN1	1875334552	UJBFRLICTPDMAD-SJLPKXTDSA-N	455.515	-0.897	0	50	JBAA	
O=C([C@@H]1CCCN(c2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1)N1C[C@H]2CC[C@H]1C2	2325828580	LKGYHORHYAAURD-UIHIREEJSA-N	458.519	-0.335	0	50	JBAA	
CN1C(=O)C([C@H]2Cc3cc4c(cc3CC23C(=O)N(C)C(=O)N(C)C3=O)OCO4)C(=O)N(C)C1=O	263586737	XIRNFKNNSUOTTJ-GFCCVEGCSA-N	470.438	-0.167	0	50	JBAA	biogenic
NCCOCCOCCOCCC(=O)Nc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325899014	IZJGFGDMABMUDH-QGZVFWFLSA-N	476.486	-0.575	0	50	JBAA	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	584904274	QJKHZNZHQXABJA-CKYHOPRGSA-N	466.487	-0.053	0	50	JBAA	
Cn1c(C(=O)N2CCCNC(=O)c3ncccc3OCCNC(=O)CCC2)cc(=O)n(C)c1=O	1857709231	LYVJECKNWOVSTF-UHFFFAOYSA-N	472.502	-0.970	0	50	JBAA	
O=C(NCCNC(=O)[C@@H]1[C@H]2COC[C@H]21)[C@@H]1CCCN(C(=O)CN2C(=O)Cc3ccccc32)C1	1875334248	HHFSNIJAVWNOIW-QLDGJZPUSA-N	454.527	-0.061	0	50	JBAA	
CCC(=O)N1CCN(C(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325897217	REFHHAYAFOXRCB-HNNXBMFYSA-N	455.471	-0.420	0	50	JBAA	
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	34317654	YMBLPWKGRIGDBP-UHFFFAOYSA-N	472.572	-0.226	0	50	JBAA	in-vitro
Cc1ccc[n+]2c(=O)c3c([nH]c12)=[N+](Cc1ccccc1)/C(=C(/O)N[C@H]1CCS(=O)(=O)C1)C=3	334158992	SMJFATHWYIMTLL-KRWDZBQOSA-P	452.536	-0.589	0	50	JBAA	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	1857666300	QJKHZNZHQXABJA-UQZKUAJDSA-N	466.487	-0.053	0	50	JBAA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n(C)c1=O	917430	OQQYLYCHQALEKA-UHFFFAOYSA-N	462.488	-0.907	0	50	JBAA	biogenic
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@H]2CN(C(=O)c3ccncc3)C[C@H]2CC1=O	1616094309	TWGXDLBCFVBLKP-XLIONFOSSA-N	490.524	-0.212	0	50	JBAA	
C[C@H](Sc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2325901163	WIADVWHWYQGNLC-TVQRCGJNSA-N	499.505	-0.569	0	50	JBAA	
C[C@@H]1COCCN1Cc1cn(CC(F)(F)CCNC(=O)COc2nc(O)nc(O)n2)nn1	2325821858	GYMFDAHPHPWSHM-LLVKDONJSA-N	458.426	-0.684	0	50	JBAA	
O=C(O)Cn1cc(NC(=O)CNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cn1	2325897166	PYXLQDGNGRCCFZ-ZDUSSCGKSA-N	454.399	-0.581	0	50	JBAA	
COc1ccc2c(c1)OCCNC(=O)CN(C(=O)C[C@@H]1C(=O)N(C)C(=O)N1C)CCCNC2=O	1857699516	RETPHHPHHCVXNF-MRXNPFEDSA-N	475.502	-0.565	0	50	JBAA	
O=C1CC[C@H](N2C(=O)c3cccc(NCC(=O)N4CCN5C[C@@H](F)C[C@H]5C4)c3C2=O)C(=O)N1	2325897572	ZLBQGNOKEZODPZ-XEZPLFJOSA-N	457.462	-0.246	0	50	JBAA	
CCC(=O)N1CCN(C(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325897218	REFHHAYAFOXRCB-OAHLLOKOSA-N	455.471	-0.420	0	50	JBAA	
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O	239203358	SFEMUUMEPTYWHN-FKBYEOEOSA-N	648.762	-0.282	0	50	JBAA	
CC(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)NCc1cn2nn1	952857552	JZKFUQDIHNWDOZ-WOZUAGRISA-N	481.557	-0.062	0	50	JBAA	
NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1623300330	RMLHAPHCRDKBTD-SFHVURJKSA-N	492.529	-0.475	0	50	JBAA	
NCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	1875299912	AALWTHWLXIIKFU-LJQANCHMSA-N	492.529	-0.589	0	50	JBAA	
C[C@@H](NS(C)(=O)=O)C(=O)NCCN(Cc1ccccc1)C(=O)[C@H]1CCCNS1(=O)=O	1875322535	VXTMGTHKXMOZIB-GDBMZVCRSA-N	460.578	-0.849	0	50	JBAA	
CCOC(=O)CC[C@@H](NC(=O)C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(=O)OCC	670421356	JFIBVZALJAHCOE-ZIAGYGMSSA-N	460.480	-0.231	0	50	JBAA	
N=c1[nH]nc(SCC(=O)N2CC3(CCOCC3)C[C@H]2CNC(=O)CN2C(=O)CCC2=O)s1	1875345964	OAQHOMBCEGEACY-LBPRGKRZSA-N	482.588	-0.294	0	50	JBAA	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	1857666299	QJKHZNZHQXABJA-CZLFUSQZSA-N	466.487	-0.053	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]1CN2	4654260	QYNUQALWYRSVHF-STQMWFEESA-N	457.447	-0.522	0	50	JBAA	biogenic,investigational
CCS(=O)(=O)NCC(=O)N1C[C@H]2[C@H]3CC[C@@H]([C@H]2C1)N(C(=O)CC1CC(=O)NC(=O)C1)C3	1875322525	VTISPZQEXSNXHY-VGWMRTNUSA-N	454.549	-0.936	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	239309691	HTNNEZBGMFRTGQ-LYYGHALDSA-N	452.416	-0.106	0	50	JBAA	
CCOC(=O)CN1CCC(NS(=O)(=O)c2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325898873	AZAIFBDYVVZNFE-KRWDZBQOSA-N	492.554	-0.247	0	50	JBAA	
CCCc1cc(=O)oc2c(C)c(OCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)ccc12	252346976	NQNQVDSDHNAVHV-SNHGZMDHSA-N	453.488	-0.673	0	50	JBAA	biogenic
CC(=O)Nc1ccc(S(=O)(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	100229969	ZXFNFOWCQKYHLS-OAHLLOKOSA-N	461.378	-0.280	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(Cc1ccccn1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857708067	SNVKNIQRRHMDKL-VGSWGCGISA-N	469.542	-0.004	0	50	JBAA	
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	2005305	ZNOVTXRBGFNYRX-STQMWFEESA-N	459.463	-0.258	0	50	JBAA	biogenic,fda
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(C(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	244724573	MWPAFVUFNXYRAX-ROMREDSOSA-N	492.532	-0.729	0	50	JBAA	
CC(C)[C@@H]1NC(=O)c2cc(ccn2)NCCNC(=O)CN(C(=O)c2ccc[nH]2)CCNC1=O	1875241173	PYIAVYFQVJAXMP-IBGZPJMESA-N	455.519	-0.036	0	50	JBAA	
O=P(O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O	31331564	KIDJHPQACZGFTI-UHFFFAOYSA-N	492.232	-0.308	0	50	JBAA	
CCCS(=O)(=O)N[C@H](C)C(=O)N(C)CC(=O)N1CCN(C(=O)Cc2nc(C)cs2)CC1	1875322019	FUBIIWQPERRLCS-OAHLLOKOSA-N	473.621	-0.159	0	50	JBAA	
CCS(=O)(=O)N[C@@H](C)C(=O)N[C@H]1CC(=O)N(C2CN(C(=O)c3csc(C(C)=O)c3)C2)C1	1875322297	OPHJQZKFFXNSEB-FZMZJTMJSA-N	470.573	-0.180	0	50	JBAA	
C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@H]1O	299872824	OOYPZQBTAUBPBA-TUQBTASDSA-N	476.526	-0.168	0	50	JBAA	
CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	584904275	QJKHZNZHQXABJA-PORHTEBOSA-N	466.487	-0.053	0	50	JBAA	
C[C@@H]1CN(C[C@@H]2CN(C)CCO2)CCN1C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	1875325377	MMZWVWJNWUGTCE-NQIIRXRSSA-N	472.590	-0.195	0	50	JBAA	
O=S(=O)(c1ccc(-c2ccc(S(=O)(=O)N(CCO)CCO)cc2)cc1)N(CCO)CCO	4257405	XOCAVQTZCXTGQH-UHFFFAOYSA-N	488.584	-0.696	0	50	JBAA	
CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1	68247289	OHKDVDMWRKFZRB-UHFFFAOYSA-N	473.563	-0.318	0	50	JBAA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)C[C@H]1O	13540909	NLIHPCYXRYQPSD-BAJZRUMYSA-N	491.183	-0.600	0	50	JBAA	in-vivo
NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	25762846	GZBOSHMMYYUGMO-ADGXKJENSA-N	461.416	-0.932	0	50	JBAA	
NC(=O)CC[C@@H](C(=O)NCC(=O)c1cccc(F)c1Cl)n1cc(C[C@H]2NC(=O)NC2=O)nn1	2325851388	YOUJKIYVUDGANA-OLZOCXBDSA-N	479.856	-0.373	0	50	JBAA	
COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1	53147179	RXWNCPJZOCPEPQ-NVWDDTSBSA-N	471.518	-0.794	0	50	JBAA	biogenic,in-man
CN1c2c(nc(N)[nH]c2=O)NC[C@@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	4228266	ZNOVTXRBGFNYRX-QWHCGFSZSA-N	459.463	-0.258	0	50	JBAA	endogenous,world
CCS(=O)(=O)N[C@H](C)C(=O)N[C@H]1CC(=O)N(C2CN(C(=O)c3csc(C(C)=O)c3)C2)C1	1875322298	OPHJQZKFFXNSEB-RISCZKNCSA-N	470.573	-0.180	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(C(=O)c3ccncc3)C[C@@H]2CC1=O	952856907	TWGXDLBCFVBLKP-FXAWDEMLSA-N	490.524	-0.212	0	50	JBAA	
NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	101180458	GZBOSHMMYYUGMO-CKRXIKOQSA-N	461.416	-0.932	0	50	JBAA	
COc1ccc2cc1OCCn1cc(nn1)CO[C@H]1CN(C(=O)CCn3cncn3)C[C@@H]1NC2=O	952857426	UDHZFSAGFVAEPP-PXNSSMCTSA-N	482.501	-0.113	0	50	JBAA	
NCCOCCOCCOCCOCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1623300329	RMLHAPHCRDKBTD-GOSISDBHSA-N	492.529	-0.475	0	50	JBAA	
COc1cc2ccc1OCCNC(=O)CNCCCNC(=O)[C@H]1CCCN1C(=O)[C@H](C)NC2=O	1857708262	YOWYWWVSPKGUEB-DOTOQJQBSA-N	475.546	-0.591	0	50	JBAA	
CN1CCn2c(CN(C)C(=O)[C@H](CCC(N)=O)N3C(=O)c4ccccc4C3=O)nnc2C1=O	1875351148	MJJJNTDWYYVUJR-AWEZNQCLSA-N	453.459	-0.748	0	50	JBAA	
O=C1C[C@@H](C(=O)N[C@H]2CN(C(=O)CNC(=O)c3ccccc3)C3(CCOCC3)C2)NC(=O)N1	1875334333	KIGIIRGBMYNQCJ-CVEARBPZSA-N	457.487	-0.719	0	50	JBAA	
O=C(NC[C@H]1CC2(CC2)CN1C(=O)Cn1nc(O)ccc1=O)c1cnc2c(=O)[nH]ccc2c1	2332239508	AVZQKKICTABCDD-OAHLLOKOSA-N	450.455	-0.004	0	50	JBAA	
CCOC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCSc1ncnc2nc[nH]c12	5349366	KERZWHKFEWIWMK-UHFFFAOYSA-N	451.509	-0.473	0	50	JBAA	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2C1	238808819	CCRXMHCQWYVXTE-ZUBLYFNBSA-N	929.107	-0.248	0	50	JBAA	
CCC[C@H](NC(C)=O)C(=O)N[C@]12CN(C(=O)c3cc(C(N)=O)cs3)C[C@H]1CS(=O)(=O)C2	1875322102	IFNZUQALYRFNPL-NJSLBKSFSA-N	470.573	-0.493	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(O)nc2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	256167299	AFDRLILJDIBGJO-UJHHCITNSA-N	456.404	-0.487	0	50	JBAA	
C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)N[C@@H]4CS(=O)(=O)C[C@@H]4O)cn1c23	888104977	SPOJLGXOQBOZBC-JLZZUVOBSA-N	494.545	-0.267	0	50	JBAA	
NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	95871250	GZBOSHMMYYUGMO-SDBHATRESA-N	461.416	-0.932	0	50	JBAA	
CC(C)C[C@H](C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	239274766	ARCRNBRYHYTXDN-MGPQQGTHSA-N	460.487	-0.242	0	50	JBAA	
Cc1ccccc1OC[C@H](O)Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)n(C)c(=O)n2C	19972752	GCVGZLLCULODAB-QGZVFWFLSA-N	472.546	-0.704	0	50	JBAA	
O=C(O)CC1(NC(=O)COc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CCOCC1	2325897595	ZYODAKGJHVBXKP-HNNXBMFYSA-N	459.455	-0.034	0	50	JBAA	
C[C@H](Sc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2325901164	WIADVWHWYQGNLC-ZANVPECISA-N	499.505	-0.569	0	50	JBAA	
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@H]2[C@H](OC)[C@](O)([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1C2=O	1772820518	ZXVJFGOQJRGEPX-KZACFFHRSA-N	451.560	-0.175	0	50	JBAA	
Cn1nc2n(c1=O)C[C@H](C(=O)N1CCCNC(=O)c3ncccc3OCCNC(=O)CCC1)CC2	1857711794	MQYMSLOFJZDERE-MRXNPFEDSA-N	485.545	-0.523	0	50	JBAA	
CN1CCn2c(CN(C)C(=O)[C@@H](CCC(N)=O)N3C(=O)c4ccccc4C3=O)nnc2C1=O	1875351149	MJJJNTDWYYVUJR-CQSZACIVSA-N	453.459	-0.748	0	50	JBAA	
COc1ccc(C[C@@H]2NC(=O)CCCN(C(=O)CO)CCCNC(=O)[C@H](C)N(C)C2=O)cc1	1704336739	NZFSWXWUFVUAKI-LPHOPBHVSA-N	462.547	-0.310	0	50	JBAA	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](c4c(O)n(C)c(=O)n(C)c4=O)N(C[C@@H]2O)[C@@H]3C1)OCO5	252695238	WUGZVVSUKLMSKB-PTIFZLBYSA-N	455.467	-0.121	0	50	JBAA	biogenic
C[C@H]1CN(C[C@H]2CN(C)CCO2)CCN1C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	1875325374	MMZWVWJNWUGTCE-GHTZIAJQSA-N	472.590	-0.195	0	50	JBAA	
NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	137432264	OXOVKDXWDUGJLC-UHFFFAOYSA-N	457.561	-0.913	0	50	JBAA	in-vitro
CC(=O)N[C@@H]1[C@H](OC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245254996	DHRSSMFNEPPBSV-GJNTUIEKSA-N	452.416	-0.106	0	50	JBAA	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	1857666301	QJKHZNZHQXABJA-ZNIMCQAWSA-N	466.487	-0.053	0	50	JBAA	
Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(=O)CCc3c(C)nc4nc(=N)[nH]n4c3C)C2)c1C	1875351259	PJXKIDXPPCFAHJ-CQSZACIVSA-N	452.523	-0.013	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccnc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	245266527	JUXCRMPAZJANBT-VBRUWADQSA-N	452.416	-0.106	0	50	JBAA	
COc1ccc2c(c1)OCCNC(=O)CN(C(=O)[C@H]1CCS(=O)(=O)C1)CCCNC2=O	2100533548	UPMXSOQRHOIKMJ-AWEZNQCLSA-N	453.517	-0.413	0	50	JBAA	
CN1CCN(S(=O)(=O)c2ccc(Cl)c(NC(=O)Cn3ccc(=O)n(C)c3=O)c2)CC1	1875258614	KFRMCVPMBOGZQE-UHFFFAOYSA-N	455.924	-0.225	0	50	JBAA	
CN1c2c(nc(N)[nH]c2=O)NC[C@H]1CNc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	4228267	ZNOVTXRBGFNYRX-CHWSQXEVSA-N	459.463	-0.258	0	50	JBAA	endogenous,world
C[C@H]1CN(S(=O)(=O)N2CCN(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)C[C@H]2C)C[C@@H](C)O1	252445373	DYENZLVAOUHXKF-HHARLNAUSA-N	454.615	-0.300	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1ccncc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857708928	UVJWJBNUKQCVLG-IERDGZPVSA-N	483.525	-0.364	0	50	JBAA	
NC(=O)c1ccccc1CCC(=O)N1C[C@H](NC(=O)[C@H]2C[C@H](O)CN2C(N)=O)CC2(CC2)C1	1875334636	XKGQDCXXSLRNKM-SOLBZPMBSA-N	457.531	-0.271	0	50	JBAA	
CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1	84687150	CPNXCPWXQQMNFG-WCZGSDDISA-N	460.483	-0.440	0	50	JBAA	in-vitro
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1cccnc1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857740206	DMIXBJSURLPQDQ-IERDGZPVSA-N	483.525	-0.364	0	50	JBAA	
Cc1sc(=O)n(CC(=O)N(C)C[C@H]2CCCN(C(=O)CNS(=O)(=O)N(C)C)C2)c1C	1875321889	ACOKXMCTRXKTJF-OAHLLOKOSA-N	461.610	-0.380	0	50	JBAA	
CC(=O)Nc1nc(O)c2ncn([C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)c2n1	252430942	VAOWFBIAKCKHTP-LRCAOYNASA-N	451.392	-0.186	0	50	JBAA	
NCCOCCOCCOCC(=O)Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1501018279	XVWLOWJQNIVCEB-HNNXBMFYSA-N	462.459	-0.965	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1cscn1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857709641	JXIWXGZUMLSQLH-KUHUBIRLSA-N	489.554	-0.302	0	50	JBAA	
CC(=O)Nc1ccc(S(=O)(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[nH]c(=O)n3C)cc1	100229970	ZXFNFOWCQKYHLS-HNNXBMFYSA-N	461.378	-0.280	0	50	JBAA	
O=C1NC(=O)C2(CC(C(=O)NC[C@@H]3C[C@H]4CC[C@H]3N(C(=O)CCN3C(=O)CCC3=O)C4)C2)N1	1875361715	ZGFJJEDBTYRPCQ-LKLLFAHKSA-N	459.503	-0.743	0	50	JBAA	
NCCCOCCCN1CCN(c2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325899155	QZOXDHZLJRYXRD-GOSISDBHSA-N	457.531	-0.035	0	50	JBAA	
CC(C)C[C@@H](N)[C@@H](O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)C(C)C	3872464	QFAADIRHLBXJJS-NOYHWAJDSA-N	474.555	-0.954	0	50	JBAA	in-vitro
O=C(O)CC1(NC(=O)COc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CCOCC1	2325897596	ZYODAKGJHVBXKP-OAHLLOKOSA-N	459.455	-0.034	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2cccnc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	239309693	HTNNEZBGMFRTGQ-QTVCLEQKSA-N	452.416	-0.106	0	50	JBAA	
CCS(=O)(=O)NCC(=O)N1C[C@H]2[C@@H]3CC[C@@H](CN3C(=O)CC3CC(=O)NC(=O)C3)[C@H]2C1	1875322523	VTISPZQEXSNXHY-JJXSEGSLSA-N	454.549	-0.936	0	50	JBAA	
O=C(N[C@H]1CCCC[C@@]12CCN(C(=O)CN1C(=O)CCC1=O)C2)c1cc2n(n1)CCNC2=O	1875360124	ZIEHYHMYWFLBLI-AOMKIAJQSA-N	456.503	-0.333	0	50	JBAA	
N=c1ncn(CC(=O)NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)[nH]1	2325897352	VAINWUBDOCZOBU-CQSZACIVSA-N	468.474	-0.900	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)c1ccc[nH]1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857711455	ASPKPSLYPKDXNX-QRWLVFNGSA-N	471.514	-0.430	0	50	JBAA	
Cc1ccc2cc1OCCNC(=O)CN(C(=O)[C@H]1CCCO1)CCNC(=O)[C@H]([C@@H](C)O)NC2=O	1857708896	SKEROEXPVQTEAF-MDYRTPRTSA-N	476.530	-0.893	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@H]1CN2	4228243	QYNUQALWYRSVHF-OLZOCXBDSA-N	457.447	-0.522	0	50	JBAA	endogenous,investigational
O=C(C[C@@H]1CC(=O)NC1=O)NC[C@H]1CC2(CCOCC2)CN1C(=O)c1ccc2nnnn2c1	1875361595	WIODEDFAOIXFNZ-HUUCEWRRSA-N	455.475	-0.695	0	50	JBAA	
Cn1cc(S(=O)(=O)N2CCN(C(=O)c3ccc4[nH]nc(C(=O)O)c4c3)CC2)cc1C(N)=O	1875301851	STEPTGJUGHKZHS-UHFFFAOYSA-N	460.472	-0.155	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(C(=O)c3ccccn3)C[C@@H]2CC1=O	952863071	RWODZUFIAUHZFM-OXJNMPFZSA-N	490.524	-0.212	0	50	JBAA	
CO[C@@H](CNC(=O)[C@@H]1CCCCN1Cc1cn(-c2ccccc2S(N)(=O)=O)nn1)C(=O)O	1875353758	FRSONVGFTPFJHM-HOTGVXAUSA-N	466.520	-0.515	0	50	JBAA	
O=C1C[C@H](n2nnn(CCn3nnn([C@H]4CC(=O)[C@H]5OC[C@H]4O5)c3=S)c2=S)[C@H]2CO[C@H]1O2	245236511	TVNXNJLMGVNNBY-DPDMARRNSA-N	482.504	-0.857	0	50	JBAA	
CO[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2ccc(S(=O)(=O)NCc3cn(-c4cnn(C)c4)nn3)cc2)C1	1875353931	KVOXRXFQUJRQKQ-AEFFLSMTSA-N	489.514	-0.207	0	50	JBAA	
O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O	34541040	JDOFZOKGCYYUER-ZFORQUDYSA-N	462.363	-0.152	0	50	JBAA	biogenic,in-vitro
COc1cc(CN2CCN(CC(=O)N(C)C)CC2)ccc1OC[C@@H](O)CN1CCOCC1	19782043	YLVCFFFEJQWPOG-FQEVSTJZSA-N	450.580	-0.027	0	50	JBAA	
O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O	31155995	FNTJVYCFNVUBOL-ZUGPOPFOSA-N	462.363	-0.152	0	50	JBAA	in-vitro,metabolite
COc1ccc(OC[C@H](O)Cn2c(N3CCN(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1	5358315	AURBHJIPHZYWEC-OAHLLOKOSA-N	458.519	-0.366	0	50	JBAA	
C[C@@H]1CN(C[C@H]2CN(C)CCO2)CCN1C(=O)NCc1ccc(C(=O)N2CCNC(=O)C2)cc1	1875325381	MMZWVWJNWUGTCE-WIYYLYMNSA-N	472.590	-0.195	0	50	JBAA	
Cn1ccnc1N1CCN(CC(=O)Nc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325899938	FMIDJUMDZCGPJN-QGZVFWFLSA-N	479.497	-0.418	0	50	JBAA	
CCOCCCNS(=O)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1	6250836	VXJSBPPABHCNKB-UHFFFAOYSA-N	478.531	-0.223	0	50	JBAA	
O=C1NC(=O)C2(CC(C(=O)NC[C@H]3C[C@H]4CC[C@H]3N(C(=O)CCN3C(=O)CCC3=O)C4)C2)N1	1875361714	ZGFJJEDBTYRPCQ-JAVFKGDBSA-N	459.503	-0.743	0	50	JBAA	
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)n(C)c1=O	6250827	VOCAZDOFZOLXSF-CQSZACIVSA-N	476.515	-0.470	0	50	JBAA	
CN1CCNC(=O)C[C@@H]2CN(C(=O)C3CCC3)C[C@@H]2n2cc(nn2)Cn2cccc(c2=O)C1=O	1616094530	XEMVHAHZFFEPLT-APWZRJJASA-N	467.530	-0.120	0	50	JBAA	
CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)CN3C(=O)[C@@H]4CCCN4S3(=O)=O)CC2)cc1	1875321921	AVFWHBOTFUOVJC-KRWDZBQOSA-N	484.556	-0.727	0	50	JBAA	
CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	238808816	CCRXMHCQWYVXTE-BBHVYWITSA-N	929.107	-0.248	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](Sc2nnc(O)nc2O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	238923634	PDDJQVOWAJDKPZ-LVYCXYHQSA-N	475.432	-0.542	0	50	JBAA	
CC(=O)N[C@@H]1[C@H](OC(=O)c2ccncc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	245254998	DHRSSMFNEPPBSV-NSOKGPEJSA-N	452.416	-0.106	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	253496246	KFKKTSXEZGNSGC-JGFGOLAASA-N	460.367	-0.656	0	50	JBAA	biogenic
CCOC(=O)CN1CCC(NS(=O)(=O)c2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325898874	AZAIFBDYVVZNFE-QGZVFWFLSA-N	492.554	-0.247	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N(C=O)[C@@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2	9212427	VVIAGPKUTFNRDU-STQMWFEESA-N	473.446	-0.731	0	50	JBAA	endogenous,fda
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(C(=O)CN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)CC1	100626777	MWPAFVUFNXYRAX-URSIKIQKSA-N	492.532	-0.729	0	50	JBAA	
C[C@H](C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1)n1cnc2c(N)ncnc21	1775989330	KVCDXOWMEYDFMI-CQSZACIVSA-N	459.536	-0.367	0	50	JBAA	
C[C@@H]1O[C@H](Nc2ccc(-c3ccc(N[C@@H]4O[C@H](C)[C@H](O)[C@H](O)[C@@H]4O)cc3)cc2)[C@H](O)[C@H](O)[C@@H]1O	3995728	OOYPZQBTAUBPBA-UKQXPGOYSA-N	476.526	-0.168	0	50	JBAA	
CC(=O)OC[C@H]1O[C@@H](n2cc(I)c(=O)[nH]c2=O)[C@H](F)[C@@H]1OC(C)=O	204967469	NKKIVBSOBGMPNP-DNRKLUKYSA-N	456.164	-0.129	0	50	JBAA	
CC(=O)OC[C@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O	10129015	JLZCAXCVNVVXJL-IDTAVKCVSA-N	488.251	-0.212	0	50	JBAA	in-vitro
NCCCCCCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	256072138	GZBOSHMMYYUGMO-JDTTZNEISA-N	461.416	-0.932	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@@H](n2c(Br)nc3c(=O)[nH]c(N)nc32)[C@H](OC(C)=O)[C@H]1OC(C)=O	1723964	JLZCAXCVNVVXJL-HJUHTLPRSA-N	488.251	-0.212	0	50	JBAA	
COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O	13530434	ADSYMQORONDIDD-ZJHVPRRPSA-N	464.423	-0.008	0	50	JBAA	in-vitro
NC(=O)CN1CCC[C@@H](C(=O)N2CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C2)C1	1857708196	KNFZLPDYKNDVDI-OAHLLOKOSA-N	479.965	-0.006	0	50	JBAA	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@H](OC)[C@H]1OC	247910993	YLGXILFCIXHCMC-NPSJPUPMSA-N	454.513	-0.164	0	50	JBAA	endogenous,in-man
CCN1C[C@@]2(COC)CC[C@@H](O)[C@@]34[C@@H]1[C@@H]([C@@H](OC)[C@H]32)[C@]1(O)C[C@@H](OC)[C@H]2C[C@@]4(O)[C@H]1[C@@H]2O	1772820215	COLAMBKEZAEWGO-ZXXMZXSNSA-N	453.576	-0.383	0	50	JBAA	
CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@H](O)[C@@H]5[C@](O)([C@@H](O)[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14	605704719	FPECZWKKKKZPPP-KXHSROPHSA-N	453.576	-0.527	0	50	JBAA	
O=C1CC[C@@H](N2C(=O)c3cccc(NCC(=O)N4CCN5C[C@@H](F)C[C@H]5C4)c3C2=O)C(=O)N1	2325897571	ZLBQGNOKEZODPZ-HEHGZKQESA-N	457.462	-0.246	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	253496247	KFKKTSXEZGNSGC-SVZOTFJBSA-N	460.367	-0.656	0	50	JBAA	biogenic
NC(=O)CC[C@H](C(=O)NCC(=O)c1cccc(F)c1Cl)n1cc(C[C@@H]2NC(=O)NC2=O)nn1	2325851389	YOUJKIYVUDGANA-QWHCGFSZSA-N	479.856	-0.373	0	50	JBAA	
O=C(N[C@H]1CCCC[C@]12CCN(C(=O)CN1C(=O)CCC1=O)C2)c1cc2n(n1)CCNC2=O	1875360125	ZIEHYHMYWFLBLI-KSFYIVLOSA-N	456.503	-0.333	0	50	JBAA	
O=C(O)Cn1cc(NC(=O)CNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cn1	2325897165	PYXLQDGNGRCCFZ-CYBMUJFWSA-N	454.399	-0.581	0	50	JBAA	
CN1CCNC(=O)c2cccn(c2=O)Cc2cn(nn2)[C@@H]2CN(C(=O)c3cccnc3)C[C@@H]2CC1=O	952856876	SSFCOSGFRPYNJG-FXAWDEMLSA-N	490.524	-0.212	0	50	JBAA	
COc1ccn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(=O)n1	256835979	XXYFXHPNMXEYSH-PLLDYVMSSA-N	456.404	-0.493	0	50	JBAA	
Nc1nc(=O)c2ncn([C@H]3CC[C@@H](CO[P@@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O3)c2[nH]1	13516810	HDRRAMINWIWTNU-NTSWFWBYSA-N	491.183	-0.277	0	50	JBAA	in-vitro
CSCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCSC)C(=O)O	4557013	BOCWTHDHJPOLAY-AVGNSLFASA-N	468.667	-0.257	0	50	JBAA	in-vitro
CC[C@@H](C)NC(=O)CN1CCN(C(=O)C(=O)N2CCN(CC(=O)N[C@H](C)CC)CC2)CC1	2325816905	NQBFJGUCJJVZRH-QZTJIDSGSA-N	452.600	-0.896	0	50	JBAA	
Cn1nc2n(c1=O)C[C@H](C(=O)N1CCCNC(=O)c3cc(Cl)ccc3OCCNC(=O)C1)CC2	1857702578	OHVDMFRKBFZTDY-CQSZACIVSA-N	490.948	-0.045	0	50	JBAA	
CCC[C@@H](NC(C)=O)C(=O)N[C@]12CN(C(=O)c3cc(C(N)=O)cs3)C[C@H]1CS(=O)(=O)C2	1875322101	IFNZUQALYRFNPL-KSMMKXTCSA-N	470.573	-0.493	0	50	JBAA	
Cn1nc(CNC(=O)CNC(=O)c2cccs2)c2c1CCN(C(=O)[C@@H]1CCNC(=O)C1)C2	1875322423	SDVFMMUNHAKUDU-CYBMUJFWSA-N	458.544	-0.061	0	50	JBAA	
CC(C)CO[C@H](C(=O)N1C[C@@H](O)[C@H](NC(=O)c2c3c(nn2C)CCS(=O)(=O)C3)C1)C(C)C	2325839581	YGJGLILQQGKYSL-LMMKCTJWSA-N	470.592	-0.110	0	50	JBAA	
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O	584904276	QJKHZNZHQXABJA-YKPCMBIXSA-N	466.487	-0.053	0	50	JBAA	
CC(=O)OC[C@@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cccnc2)[C@H](OC(C)=O)[C@H]1OC(C)=O	245266526	JUXCRMPAZJANBT-STEXWYFWSA-N	452.416	-0.106	0	50	JBAA	
Nc1nc2c(c(=O)[nH]1)N1C(=O)N(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C[C@@H]1CN2	4654271	JSNFRYBHBVDHSG-RYUDHWBXSA-N	471.430	-0.359	0	50	JBAA	
C[C@@H](Sc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O)C(=O)c1c(N)n(C)c(=O)n(C)c1=O	2325901162	WIADVWHWYQGNLC-RNCFNFMXSA-N	499.505	-0.569	0	50	JBAA	
COC[C@@H]1O[C@@H](O[C@@H]2[C@H](COC)O[C@H](OC)[C@H](OC)[C@@H]2OC)[C@H](OC)[C@H](OC)[C@@H]1OC	247910989	YLGXILFCIXHCMC-DLZZHKMPSA-N	454.513	-0.164	0	50	JBAA	endogenous,in-man