smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	5313111	BRMQCGTXBOEJLM-UZGPYCRPSA-N	434.884	1.309	30	50	IDEA	
Clc1cc2c(cc1/C=N/Nc1nc(N3CCOCC3)nc(N3CCOCC3)n1)OCO2	9296728	ONBHWZAKYVLOLK-SRZZPIQSSA-N	447.883	1.373	30	50	IDEA	
COC(=O)c1[nH]n(-c2ccc(C#N)cc2)c(=O)c1CCOC(=O)c1cnc2sccn12	2325850086	LNMWUBBZPORJBT-UHFFFAOYSA-N	437.437	1.933	30	50	IDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N[C@@H](CSCc1ccccc1)C(=O)OC	12417346	GKAJCMBVOWVLKO-HNNXBMFYSA-N	448.570	1.695	30	50	IDEA	
COc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc1	9445728	JUHYQYURUVGCBN-OEAKJJBVSA-N	434.456	1.957	30	50	IDEA	
COc1ccc(/C(N)=N/OC(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1OC	6574654	XVLFVHDEPGBIKG-UHFFFAOYSA-N	441.893	1.841	30	50	IDEA	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(OC)c1	9296498	HQLPJHUZNFIAEM-KGENOOAVSA-N	429.481	1.008	30	50	IDEA	
CC(C)OC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@@H](c2cccnc2)S1	12382675	ZDSCTRNUEWZVSW-RIMDVYMRSA-N	445.504	1.749	30	50	IDEA	
NC(=S)N1N=C(c2ccc([N+](=O)[O-])cc2)/C(=N/Nc2ccc(S(=O)(=O)O)cc2)C1=O	12275789	PZMLNCQDHHDMLD-RGEXLXHISA-N	448.442	1.100	30	50	IDEA	
CN1C[C@@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc2C1=O	786451229	HXBHQNZEOAKMDC-MRXNPFEDSA-N	448.298	1.995	30	50	IDEA	
COc1c(Cl)cc(Cl)cc1/C=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	5226279	WFMJQHFTHHRJRR-DNTJNYDQSA-N	441.275	1.187	30	50	IDEA	biogenic
N#Cc1ccc(-n2ccc(=NC(=O)NCCS(=O)(=O)Nc3ccccc3)[nH]2)c(F)c1	2325731531	UUFANUQZEIXAIL-UHFFFAOYSA-N	428.449	1.868	30	50	IDEA	
Cc1nc2nc(=N)[nH]n2c(C)c1CC(=O)N1CSC[C@@H]1C(=O)Nc1ccc(C#N)cc1	1875352770	DGVSTGGIWWMKDI-MRXNPFEDSA-N	436.501	1.108	30	50	IDEA	
N#CCc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)c1	2325886865	MCHNWGSINABDSE-LJQANCHMSA-N	431.452	1.835	30	50	IDEA	
COc1ccc(NC2=NC(O)=[S+]/C2=C\c2c(C)[nH][n+]([C@@H]3CCS(=O)(=O)C3)c2C)cc1	334159155	IMBAFOCYNKQBRR-YQYFLZKSSA-P	448.570	1.880	30	50	IDEA	
COC(=O)CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253397959	BUDKZUASMUODEV-NCSHYYEOSA-N	429.425	1.721	30	50	IDEA	biogenic
COc1cc(NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2)cc2ccccc12	98044682	VCBSBIGZWZKYIY-QZTJIDSGSA-N	426.521	1.077	30	50	IDEA	
Cc1ccc(S(=O)(=O)N=C2NCN(CCOC(=O)c3ccc([N+](=O)[O-])cc3)CN2)cc1	19330087	MWFHOPOOFHCROR-UHFFFAOYSA-N	447.473	1.215	30	50	IDEA	
COCCC(=O)N1CCC(NC(=O)C(=O)Nc2cccc(C#Cc3ccccn3)c2)CC1	491933348	NDPCNLNMXCJKHN-UHFFFAOYSA-N	434.496	1.564	30	50	IDEA	
C#CCOCCOCCOCCOCCOCCOCCONC(=O)OC(C)(C)C	606303021	DQTCIKPJPWPYEY-UHFFFAOYSA-N	435.514	1.176	30	50	IDEA	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)c(Br)c2)C(=O)NC1=S	2995803	NQJDKGYSYUUXBC-UXBLZVDNSA-N	425.260	1.725	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NCc1ccccc1	25692707	PWNMKXZTEXGGMG-HZQJRTDASA-N	449.525	1.975	30	50	IDEA	
CN(C)S(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NC(=O)c2cccc(C#N)c2)c1	225855993	MLUXPVJILSLOBP-UHFFFAOYSA-N	427.891	1.581	30	50	IDEA	
COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CCN(C(=O)C#Cc1ccccc1)CC2	12047438	KYJKZWJYOGXQFX-UHFFFAOYSA-N	445.475	1.816	30	50	IDEA	
Cn1c(=O)c2c(nc(N/N=C3\C(=O)Nc4ccccc43)n2CCc2ccccc2)n(C)c1=O	8661039	VYCCFAFRRGNBGU-UHFFFAOYSA-N	443.467	1.445	30	50	IDEA	
C=CCN1C[C@@H](C(=O)N2CCc3c(c(C(=O)OCC)nn3Cc3ccccn3)C2)CC1=O	14747473	ISSIAIGFDXTAKE-INIZCTEOSA-N	437.500	1.422	30	50	IDEA	
CN(CC(=O)O/N=C(\N)c1cccnc1)S(=O)(=O)c1ccc(Br)cc1	10537333	WKNARKFTVRNNQY-UHFFFAOYSA-N	427.280	1.328	30	50	IDEA	
Cn1cc(C#N)cc1C(=O)N1CCCNC(=O)c2cc(Cl)ccc2OCCNC(=O)C1	1857702206	DTHQJJCBSJZVSE-UHFFFAOYSA-N	443.891	1.321	30	50	IDEA	
Cc1c(C)c(S(=O)(=O)N/N=C/NCCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)C2	55161959	ASFXBICQUIOYIN-OAHLLOKOSA-N	426.539	1.329	30	50	IDEA	
O=C1CC[C@@H](N2Cc3c(C#CC4CCN(Cc5cnco5)CC4)cccc3C2=O)C(=O)N1	2325896636	BWZVUZFUXBGFBW-OAQYLSRUSA-N	432.480	1.699	30	50	IDEA	
N#CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@H]2CCC(=O)NC2=O)C3=O)cc1	2325897194	QRBGFDIMTZYHPE-SFHVURJKSA-N	438.465	1.314	30	50	IDEA	
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2c1c(=O)n(C)c(=O)n2C	8972939	MACVJEXUZYQXDX-UHFFFAOYSA-N	443.485	1.122	30	50	IDEA	
N#Cc1c(Cl)nsc1N1CCNC(=O)CCN(C(=O)CC[C@H]2CCCO2)CC1	952880919	PHNQLYKECBRRLW-CYBMUJFWSA-N	425.942	1.782	30	50	IDEA	
Cc1ccc(CCC(=O)NCCOC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)cc1	110532266	QZZQEWKUPVPHEN-UHFFFAOYSA-N	443.525	1.779	30	50	IDEA	
Cc1cc(N2CCC(C#Cc3cccc4c3CN([C@H]3CCC(=O)NC3=O)C4=O)CC2)ncn1	2325896757	GDHREZJWOXNBOP-NRFANRHFSA-N	443.507	1.814	30	50	IDEA	
C#CCCC1(CCC(=O)N2CCN([C@H]3CCCN(c4cc(C)nn4C)C3=O)CC2)N=N1	2325894900	WUIRISPKWMUPNZ-SFHVURJKSA-N	425.537	1.724	30	50	IDEA	
C=CCN(Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)[C@H]1CCS(=O)(=O)C1	19112208	LZTZBNXZGJDDHO-KRWDZBQOSA-N	432.546	1.290	30	50	IDEA	
CN1C(=O)N(C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C	600699	GFUITADOEPNRML-SJORKVTESA-N	436.553	1.990	30	50	IDEA	in-man
COc1nc(N/N=C/c2ccc(Br)c([N+](=O)[O-])c2)nc(N2CCOCC2)n1	13477968	HPHPVFYHFDFDOR-RQZCQDPDSA-N	438.242	1.834	30	50	IDEA	
N#C[C@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@@H]1C#N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	504102057	UBWUDDDAHPQAQV-MLCDXALJSA-N	439.560	1.401	30	50	IDEA	
COc1ccc(-c2nc(C#N)c(N3CCC(S(=O)(=O)N4CCOCC4)CC3)o2)cc1	1857798870	DLLRAZGVCFUICR-UHFFFAOYSA-N	432.502	1.853	30	50	IDEA	
CC(C)OC[C@@H](O)Cn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	5297538	XUOAWTHXVZNDPI-FDMFXJKLSA-N	426.477	1.320	30	50	IDEA	
CC(C)OC[C@H](O)Cn1c(N/N=C\C=C\c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	5297535	XUOAWTHXVZNDPI-AUODIDEOSA-N	426.477	1.320	30	50	IDEA	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C	19800779	QLASWBIWAKJUKD-SAUOGKOISA-N	440.504	1.710	30	50	IDEA	
C=CCn1c(SCC(=O)N2CCN(CCO)CC2)nc2sc3c(c2c1=O)CCC3	19811377	XAJYNOITEXSYSF-UHFFFAOYSA-N	434.587	1.361	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	253617990	JDOZJEUDSLGTLU-DLQWHNFBSA-N	440.429	1.675	30	50	IDEA	
CN(C)c1nc2c(c(N3CCC(O)CC3)n1)CN(Cc1cc(C#CCO)cs1)CC2	828644607	LCDIYFJTPBZLRV-UHFFFAOYSA-N	427.574	1.467	30	50	IDEA	
CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O	71788024	IAMVVSHTWIUKAP-JTQLQIEISA-N	439.387	1.336	30	50	IDEA	in-vitro
CN1C[C@H](C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c2ccccc2C1=O	786451227	HXBHQNZEOAKMDC-INIZCTEOSA-N	448.298	1.995	30	50	IDEA	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	5398920	KQWVLXWJPBPFHL-VRHSPDTKSA-N	447.864	1.673	30	50	IDEA	
C=CCN(CC=C)C(=O)c1ccc(CN2C(=O)NC3(CCS(=O)(=O)CC3)C2=O)cc1	169772489	XYAZMCFNQPTAOV-UHFFFAOYSA-N	431.514	1.500	30	50	IDEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)cc1	14166274	YVSDAAVFPUSOQN-QMFLXTPQSA-N	431.514	1.981	30	50	IDEA	
Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@H](N)C(=O)O)c(C)c2c1OC(C)(C)C2	71609782	ASFXBICQUIOYIN-HNNXBMFYSA-N	426.539	1.329	30	50	IDEA	
OCC#Cc1ccc(CN2CC[C@H](N3CCN(c4ccccc4F)CC3)[C@@H](O)C2)s1	206671288	WFDLIGGOADQWOH-GOTSBHOMSA-N	429.561	1.988	30	50	IDEA	
CC(C)(O)C#Cc1ccc(CN2CC[C@H](N3CCN(c4ccccn4)CC3)[C@@H](O)C2)cc1	1565516146	QWTSCZPEMNBKSZ-ZEQRLZLVSA-N	434.584	1.961	30	50	IDEA	
CCCCCCCCCCSC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	50875496	XAAOGZMKEJNHLW-JKSUJKDBSA-N	447.598	1.738	30	50	IDEA	biogenic
C#CCCC1(CCC(=O)NS(=O)(=O)c2cc(Cl)cc(C(=O)NC)c2OC)N=N1	2325901144	VRNCEBIMOHCDEI-UHFFFAOYSA-N	426.882	1.869	30	50	IDEA	
Cc1ncc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)n2)c(O)n1	2325736323	XRGYRLLPYWZDJS-UHFFFAOYSA-N	426.458	1.981	30	50	IDEA	
N#Cc1c[nH]ccc1=NCCCCNc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	2325897270	SQFKCYVRSACIOB-SFHVURJKSA-N	446.467	1.081	30	50	IDEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc2c(c1)OCO2	4014498	HSUSCEUDTZMNEH-FQEVSTJZSA-N	437.452	1.721	30	50	IDEA	
O=C(CCN1C(=O)C=CC1=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21	80053822	NHFQNAGPXIVKND-UHFFFAOYSA-N	427.460	1.754	30	50	IDEA	in-vitro
N#CC1(C(=O)N2CC3(C[C@H](NC(=O)c4cnc5ncccn45)c4nccn43)C2)CCCCC1	1875353324	OVPFJNKGTWHVJH-INIZCTEOSA-N	444.499	1.812	30	50	IDEA	
C#C[C@@H](C)Oc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	225689454	BETBWEQPYXNOTR-MRXNPFEDSA-N	442.493	1.565	30	50	IDEA	
COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1	247645449	JVZSYKIYIXEKLR-DFBJGRDBSA-O	428.465	1.600	30	50	IDEA	biogenic
N#C[C@H]1[C@@H]2C[C@H]([C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)[C@H]1O	221611910	SJMRAOXYVHFHHK-WRBPCSJXSA-N	428.798	1.917	30	50	IDEA	
COC(=O)CNC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O	263586809	YEGLMOQWEFKLPG-NVMNQCDNSA-N	427.409	1.988	30	50	IDEA	biogenic
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	245204913	JDOZJEUDSLGTLU-FFICGRQZSA-N	440.429	1.675	30	50	IDEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCOCC2)N=N1	2325900428	YOIUITPJYHSOOK-UHFFFAOYSA-N	433.534	1.469	30	50	IDEA	
Cc1cc(C)nc(N=C2C=CC(=C(O)N3CCN([C@H]4CCS(=O)(=O)C4)CC3)C=C2)n1	334159287	UENZXMKNPRAICO-IBGZPJMESA-N	429.546	1.866	30	50	IDEA	
Oc1ccc2ccccc2c1/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	9296491	AMIUSBMWGRYUEF-HZHRSRAPSA-N	435.488	1.850	30	50	IDEA	
C#CCCC1(CCC(=O)N2CCN([C@@H]3CCCN(c4cc(C)nn4C)C3=O)CC2)N=N1	2325894899	WUIRISPKWMUPNZ-GOSISDBHSA-N	425.537	1.724	30	50	IDEA	
CCOc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1OC	8397542	YHHMJPMMXHSBTK-PXLXIMEGSA-N	443.508	1.398	30	50	IDEA	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	1875333947	QOXKPBMQZYOMSO-UHFFFAOYSA-N	430.490	1.155	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCSCCO)C(=O)[C@@]12C	253414182	WRBPIYKXPAKWQO-QMUTUGEISA-N	447.509	1.884	30	50	IDEA	biogenic
C=CCn1c(=O)/c(=C2/Sc3ccc(OC)cc3N2CC)s/c1=C1/C(=O)NN=C1C	32609490	IENXRYYTBWQKQD-IBPVTIBFSA-N	428.539	1.459	30	50	IDEA	
C=CCn1c(N/N=C2/C(=O)Nc3ccc(Br)cc32)nc2c1c(=O)[nH]c(=O)n2C	8935171	YJTRUVWSHTVKDB-UHFFFAOYSA-N	444.249	1.140	30	50	IDEA	
Cc1cc(Br)c2c(c1)=C(N/N=C(\Nc1ccccn1)c1ccccn1)C(=O)N=2	23549931	OEXLZOVFNIPMTB-UHFFFAOYSA-N	435.285	1.879	30	50	IDEA	
C=CCNS(=O)(=O)c1cccc(C(=O)N(CCO)CCNC(=O)OC(C)(C)C)c1	170596859	YRZIRLVUUARCOX-UHFFFAOYSA-N	427.523	1.110	30	50	IDEA	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	118916430	TZEYKLAAPSZABE-HYISFEOESA-N	438.542	1.542	30	50	IDEA	
C#CCCC1(CCNC(=O)c2cn([C@@H]3COC[C@H]3CNC(=O)OC(C)(C)C)nn2)N=N1	2325900198	OQVNTUINVSJZNU-GDBMZVCRSA-N	431.497	1.686	30	50	IDEA	
NS(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(N)(=O)=O)ccc1-2	8754466	MZLNYNTZXHNQIF-UHFFFAOYSA-N	428.495	1.826	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	1772492477	TZEYKLAAPSZABE-XUZCLIHGSA-N	438.542	1.542	30	50	IDEA	
CN(C(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21)[C@H](c1ccc(C#N)cc1)C(F)(F)F	1875359375	BIBQSVUHUWSAJX-MRXNPFEDSA-N	433.390	1.672	30	50	IDEA	
C=CCn1c(SCC(=O)NCCN2CCOCC2)nc2sc3c(c2c1=O)CCC3	19799554	PPAAVAIWDUMNRQ-UHFFFAOYSA-N	434.587	1.673	30	50	IDEA	
C#CC/N=C(/O)CN1CCN(C(=O)[C@H]2CCO[C@@H]2c2ccnn2-c2ccc(F)cc2)CC1	328589438	XTPXQTRVMDPHCA-UGKGYDQZSA-N	439.491	1.823	30	50	IDEA	
CN(C)c1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	2892078	HZVQBEMHLWZTOD-SHVGQUPYSA-N	438.536	1.722	30	50	IDEA	
CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CNC(=O)[C@H]4CCOC4)n3CC2)cc1	20868980	IGLADZSDTYNVNY-FQEVSTJZSA-N	437.544	1.112	30	50	IDEA	
Cc1nc([C@@H]2CN(C(=O)[C@H](CC(C)C)/N=C3/NS(=O)(=O)c4ccccc43)CCO2)n[nH]1	742810704	BFJRNBHBBVJSGM-HOTGVXAUSA-N	446.533	1.166	30	50	IDEA	
Cc1nc(C)c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c(O)n1	754786378	MYQRNHBWFUZBMA-UHFFFAOYSA-N	425.264	1.481	30	50	IDEA	
NC(=O)C1(N2CCCCC2)CCN(/C(S)=N/c2ccc(S(N)(=O)=O)cc2)CC1	4574493	INWTXPABRGYZFG-UHFFFAOYSA-N	425.580	1.057	30	50	IDEA	
CCN1CCN(c2nc3ncn(C[C@@H](O)COc4ccc(C#N)cc4)c(=O)c3s2)CC1	225660203	BETCXMWUUJCEIH-MRXNPFEDSA-N	440.529	1.306	30	50	IDEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(C(=O)OC)cc1	9288431	UZXMHGRJFLKSAR-LVBDUCALSA-N	430.453	1.971	30	50	IDEA	
C#CCOCCC(=O)OC[C@H]1C[C@@H](OC(=O)CCOCC#C)CN1C(=O)OC(C)(C)C	170617200	QOESFQUAYJSPDO-QZTJIDSGSA-N	437.489	1.531	30	50	IDEA	
O=C(CCC/N=C1/NS(=O)(=O)c2ccccc21)NC1CCN(c2ncccn2)CC1	917151297	LNCNYXKRRFCDRJ-UHFFFAOYSA-N	428.518	1.081	30	50	IDEA	
C=CCNS(=O)(=O)c1ccc(Br)c(C(=O)NCCOCC(F)F)c1	225561775	VLXQQXPJLLVQBY-UHFFFAOYSA-N	427.267	1.925	30	50	IDEA	
C=CCCO[C@@H](C)C(=O)N1CCC(=O)NCCN(c2snc(Cl)c2C#N)CC1	952878593	BISDPKVRGSAUQY-ZDUSSCGKSA-N	425.942	1.804	30	50	IDEA	
O=C1CCC(c2ccccc2)=C1CC(=O)N1CCCN(S(=O)(=O)N2CCOCC2)CC1	952969161	ICFNJFFJFJNGRK-UHFFFAOYSA-N	447.557	1.305	30	50	IDEA	
N#CCN1CCC[C@@H](CNC(=O)[C@@H]2CCCC[C@H]2C(=O)NC[C@H]2CCCN(CC#N)C2)C1	2325713846	WZHFDQYVJBVFPF-CIAFKFPVSA-N	442.608	1.496	30	50	IDEA	
COC(=O)CN1C(=O)[C@]2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O	1079137	ACBVMHXNVDXYBV-QHCPKHFHSA-N	440.452	1.319	30	50	IDEA	
CN1CC(=O)OB(c2cc(I)cc(C(F)(F)F)c2)OC(=O)C1	170167343	HLCBDSVAYYXWOS-UHFFFAOYSA-N	426.925	1.037	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	1772492476	TZEYKLAAPSZABE-SBTDHBFYSA-N	438.542	1.542	30	50	IDEA	
C=C1C[C@@]23C[C@H]4[C@@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@@H]2[C@H](O)[C@@H]1[C@@H](OC(C)=O)[C@]3(O)[C@H]7N4C6	1569975901	OGNUSOJAYIHLNS-MQELDZAASA-N	429.513	1.021	30	50	IDEA	
N/C(=N/[N+](=O)[O-])NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	15721288	RXMHIKWOZKQXCJ-SFHVURJKSA-N	441.444	1.855	30	50	IDEA	in-vitro
C/C(Cl)=C/Cn1c(N/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	5909062	DEMNSCLTSPKAQX-ZKRKXYIJSA-N	431.840	1.931	30	50	IDEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCC(C)(C)N1CCOCC1)C2	23353911	ARKCDVHDDGPPSS-GOSISDBHSA-N	447.649	1.816	30	50	IDEA	
COCCc1noc([C@H](CCS(C)(=O)=O)NC=C2C(=O)Oc3ccccc3C2=O)n1	2084185377	GXJBICAXTUJCBP-AWEZNQCLSA-N	435.458	1.010	30	50	IDEA	
C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2OC)CC(=O)N(CCOC)C1=O	11815533	LYPIWOSHUYZPQS-DEOSSOPVSA-N	438.480	1.983	30	50	IDEA	
Cc1c(C)c(S(=O)(=O)/N=C(/N)NCCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)CC2	2526294	USJFAMZEBZRDAJ-OAHLLOKOSA-N	440.566	1.501	30	50	IDEA	in-vitro
COc1cccc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)c1O	5358495	MMZDCFFSLNEYJG-FMCGGJTJSA-N	434.456	1.642	30	50	IDEA	
C=CCN1C[C@@H](C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3ccccc3)CC2)CC1=O	952961196	VWNDFGOVXNOXCC-KRWDZBQOSA-N	431.558	1.865	30	50	IDEA	
C#Cc1ccc(NC(=O)COc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)cc1	2325898263	YPMDNUPRZZDSGR-MRXNPFEDSA-N	431.404	1.087	30	50	IDEA	
CCOc1cccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1O	9296514	RUIBFOHFTUSBRH-KGENOOAVSA-N	429.481	1.095	30	50	IDEA	
N#Cc1ccc(C(=O)NC[C@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c(F)c1	1857671688	XKRDGFZZEVILPZ-IBGZPJMESA-N	428.508	1.777	30	50	IDEA	
N#CC1(CC(=O)N2CC3(CO[C@H](CNC(=O)c4nc[nH]c5ncnc4-5)C3)C2)CCCCC1	1875352730	BSDLWCGEBHJMJX-HNNXBMFYSA-N	437.504	1.516	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	1772492475	TZEYKLAAPSZABE-PMDVZJNISA-N	438.542	1.542	30	50	IDEA	
O=C(CC[C@@H]1CCCN(C(=O)C[n+]2cc(O)on2)C1)N1CCN(Cc2ccccc2)CC1	20541914	MVQJCUSDHUZPQT-FQEVSTJZSA-O	442.540	1.031	30	50	IDEA	
C[C@@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1cn(C)nc1-c1ccc(C#N)cc1	1875261415	IHDJSHIXWGYNOH-CQSZACIVSA-N	448.508	1.702	30	50	IDEA	
C=C(C)CN1CCC(NC(=O)[C@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1	469299268	WYIAOEUOZVLOLM-HXUWFJFHSA-N	425.533	1.693	30	50	IDEA	
COc1ccc(S(=O)(=O)N2CCN(/C(S)=N\C[C@H]3CCCO3)CC2)cc1OC	15919261	SAPQORKQAWTZAT-CQSZACIVSA-N	429.564	1.475	30	50	IDEA	
COC(=O)c1cc(S(C)(=O)=O)ccc1N=C(O)CN1C(=O)C2(CCCCC2)N=C1O	328589885	KTOIUDYJKITVBQ-UHFFFAOYSA-N	437.474	1.924	30	50	IDEA	
Cc1ccc(Cn2c(N/N=C/c3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1	5356453	VHHRYWYFHMOPCT-FOKLQQMPSA-N	434.456	1.648	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC)cc1OC[C@H](O)CN1CCN(C)CC1	19221834	GKKQMNLUYHQJMN-OAQYLSRUSA-N	433.593	1.655	30	50	IDEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@@H]1c1ccc(C(=O)OC)cc1	217592028	UZXMHGRJFLKSAR-ZQAYVECASA-N	430.453	1.971	30	50	IDEA	
CN(CCN(CCN1CCCCC1)C(=O)c1cc(C#N)cn1C)C(=O)c1cc(C#N)cn1C	328591927	CQOAMAQCBXWAIL-UHFFFAOYSA-N	449.559	1.807	30	50	IDEA	
C#C[C@H](CC)NC(=O)c1cc(S(=O)(=O)NC(=O)[C@H]2CCCOC2)cc(F)c1Cl	1875342317	KUGQSADEPUVVLB-NWDGAFQWSA-N	430.885	1.852	30	50	IDEA	
CCCCCCCCCCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	8234409	XAAOGZMKEJNHLW-HOTGVXAUSA-N	447.598	1.738	30	50	IDEA	biogenic,in-vitro
N#Cc1ccc(-n2ccc(=NC(=O)NCCS(=O)(=O)Nc3ccccn3)[nH]2)c(Cl)c1	2325731509	GFTDVNYGFQVBPY-UHFFFAOYSA-N	445.892	1.778	30	50	IDEA	
Cc1nccnc1N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325896759	GEOSDUDWJDLZNJ-NRFANRHFSA-N	443.507	1.814	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	216300821	BBWKTKLCLZHSJW-JMPUJIDWSA-N	436.482	1.915	30	50	IDEA	
CN(CCN(C)c1ccc(S(N)(=O)=O)cc1)C(=O)c1cnc(C(F)(F)F)c(C#N)c1	1468460631	OSZITVPSYNKCRU-UHFFFAOYSA-N	441.435	1.828	30	50	IDEA	
CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C(C)(C)O)CC2)C1=O	14888955	BZHOUPSOZFWBTF-DEOSSOPVSA-N	425.529	1.943	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CSC[C@@H]3O)C(=O)[C@@]12C	263586906	ZLCUAISAQVPXBL-MNSWIZTASA-N	445.493	1.635	30	50	IDEA	biogenic
CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C(C)(C)O)CC2)C1=O	14888957	BZHOUPSOZFWBTF-XMMPIXPASA-N	425.529	1.943	30	50	IDEA	
N#Cc1c[nH]ccc1=NCCCCNc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	2325897269	SQFKCYVRSACIOB-GOSISDBHSA-N	446.467	1.081	30	50	IDEA	
COCCc1noc([C@@H](CCS(C)(=O)=O)NC=C2C(=O)Oc3ccccc3C2=O)n1	2084185378	GXJBICAXTUJCBP-CQSZACIVSA-N	435.458	1.010	30	50	IDEA	
CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)CC#N)CC2)[C@@H]1c1ccc(OC)cc1	240744053	HUFPMVBUKBUYNF-UGKGYDQZSA-N	426.517	1.969	30	50	IDEA	
COc1ccc(CCNC(=O)CON=C2CCN(C(=O)[C@H]3CCCO3)CC2)cc1OC	1875390601	IBMSUPSNIAOKCH-LJQANCHMSA-N	433.505	1.537	30	50	IDEA	
CCCCN1C(=O)C[C@H](C(=O)N2CCN(C(=O)CC#N)CC2)[C@H]1c1ccc(OC)cc1	240744052	HUFPMVBUKBUYNF-SIKLNZKXSA-N	426.517	1.969	30	50	IDEA	
C=CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1OC	2920446	GMFGMELQHVLHMV-UHFFFAOYSA-N	444.250	1.779	30	50	IDEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(OCc3ccccc3)cc1)n2CCO	9281674	HTBSRZTXUNYJOU-YDZHTSKRSA-N	434.456	1.441	30	50	IDEA	
C=CCN(CC=C)[C@@H](CNc1ccc(S(=O)(=O)N(C)C)cc1S(N)(=O)=O)C(C)C	252481768	CRNDDUONMCFSIH-SFHVURJKSA-N	444.623	1.695	30	50	IDEA	
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2cc(-c3cccc(N)n3)nn2)CC1	1875351154	MOOLBEYBWMMVED-UHFFFAOYSA-N	445.443	1.391	30	50	IDEA	
C/C(Cl)=C/Cn1c(N/N=C/c2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	5909069	KRVZVPVSLLQPFI-KBNINJOHSA-N	431.840	1.931	30	50	IDEA	
N#C[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]21	247750723	SJMRAOXYVHFHHK-BTCVBBGESA-N	428.798	1.917	30	50	IDEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCO)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491826	ADHLLVLYTWRLEA-ZMMADNONSA-N	447.572	1.762	30	50	IDEA	
C#CCCC1(CCNC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)N=N1	2325900327	UGXIBEBNFWOYSW-UHFFFAOYSA-N	445.545	1.382	30	50	IDEA	
CC[C@@H]1CN(c2ccc(C#N)c(N3CCN(C[C@H](C)O)[C@H](CC)C3)n2)CCN1C[C@H](C)O	225350207	CVCPSBKPAACQDD-SEIRJHJZSA-N	444.624	1.516	30	50	IDEA	
C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)c3ccc4nc(O)[nH]c4c3)CC2)N=N1	2325894707	JPBSCQUGAKSTOE-UHFFFAOYSA-N	430.490	1.457	30	50	IDEA	
CN(C)S(=O)(=O)CCN1CC(=O)C(c2nc(-c3ccc(Cl)cc3)cs2)=C1N	218429593	MQTVAHCIXCOHBS-UHFFFAOYSA-N	426.951	1.867	30	50	IDEA	
Cc1cc(=O)c(/C(O)=N/[C@@H](CO)CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1	328589793	FGGCLILJYVAKCB-OAHLLOKOSA-N	440.422	1.557	30	50	IDEA	
C=CCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CCN1CCCCC1)c(=O)n2C	12518311	AFNBHZQJIPHXGA-UHFFFAOYSA-N	425.537	1.680	30	50	IDEA	
C#CCOCCOCCOCCOCCSCCOCCOCCOCCN=[N+]=[N-]	1772574326	WWUGRHVDODLKCE-UHFFFAOYSA-N	449.570	1.779	30	50	IDEA	
C#Cc1cncc(C(=O)N2CCC[S@](=O)(=NC(=O)Cc3cccc(OCC)n3)CC2)c1	2332238554	CEMUWPPHKDJSHM-WJOKGBTCSA-N	440.525	1.940	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3ncn(C)n3)C(=O)[C@@]12C	253396311	AZFPNDZDKGERPK-NCSHYYEOSA-N	438.440	1.487	30	50	IDEA	biogenic
COc1ccc(C(=O)C[n+]2c(N)n(CCN3CCOCC3)c3ccccc32)cc1OC	25693439	JVXBTIAZPMSXAP-UHFFFAOYSA-O	425.509	1.743	30	50	IDEA	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COC(C)C)cc1	5921141	BOCUNAITNFDUPI-GTQIFZCBSA-N	444.492	1.054	30	50	IDEA	
COc1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	2195760	IHFYEZVVROUPGW-NYYWCZLTSA-N	433.515	1.184	30	50	IDEA	
COCCn1c(N/N=C/C(Br)=C/c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C	2275753	NHRFJJDNYDGSLH-ULCUFOFXSA-N	447.293	1.903	30	50	IDEA	
Cc1sc(=O)n(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1C	754773376	UQUCSBYNZWNZSD-UHFFFAOYSA-N	430.305	1.666	30	50	IDEA	
Cn1c(=O)c2c(nc(N/N=C/c3ccc(O)cc3O)n2CCc2ccccc2)n(C)c1=O	25540180	ZFBAYQJAENFHGF-YDZHTSKRSA-N	434.456	1.534	30	50	IDEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	34144486	WXAWNCDYPXVODT-ZAKIEOBNSA-N	435.517	1.670	30	50	IDEA	
COC(=O)CN1C(=O)[C@@]2(C(C(=O)OC)=C(N)Oc3ccccc32)C2=C1CC(C)(C)CC2=O	1079138	ACBVMHXNVDXYBV-HSZRJFAPSA-N	440.452	1.319	30	50	IDEA	
Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2Cc2ccccc2)n(C)c1=O	4527927	ZVRVIEIEOMBSFD-WSDLNYQXSA-N	433.428	1.836	30	50	IDEA	
O=C(C[C@@H]1[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12)c1ccccc1	227190118	IYVQCKINVLHESP-FCEUIQTBSA-N	439.424	1.568	30	50	IDEA	
N#Cc1sccc1S(=O)(=O)Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	2325896125	RPRORFPJCOZFKE-ZDUSSCGKSA-N	430.467	1.182	30	50	IDEA	
CC(=O)N[C@H]1CCCN(c2cc(N3CCC[C@@H](NC(C)=O)C3)cc(C#N)c2[N+](=O)[O-])C1	486929567	BCTACNNRLYHATQ-MSOLQXFVSA-N	428.493	1.676	30	50	IDEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cnc(C(F)(F)F)n2)c1	1875350754	ZGLIZUCJJISNGQ-UHFFFAOYSA-N	438.185	1.436	30	50	IDEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCO)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491824	ADHLLVLYTWRLEA-HLWCDHSLSA-N	447.572	1.762	30	50	IDEA	
Cc1nc(C#N)c(N2CCC(C(=O)NCCS(=O)(=O)N3CCc4ccccc43)CC2)o1	170607956	DYBNIFPJRQAFDY-UHFFFAOYSA-N	443.529	1.580	30	50	IDEA	
O=C(CC[C@H]1CCCN(C(=O)C[n+]2cc(O)on2)C1)N1CCN(Cc2ccccc2)CC1	20541922	MVQJCUSDHUZPQT-HXUWFJFHSA-O	442.540	1.031	30	50	IDEA	
CN(CC(=O)O/N=C(\N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1	6574663	KGDOXVSIPHMEOM-UHFFFAOYSA-N	426.838	1.732	30	50	IDEA	
COCCCn1c(C)c(C)c(C#N)c1NC(=O)CSc1nc2c(N)[nH]c(=N)nc2[nH]1	1875351120	LLTWWLGHORBSQG-UHFFFAOYSA-N	429.510	1.405	30	50	IDEA	
N#Cc1ccc(CN2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCO)C2)cc1	1875246422	GKTLGJCVYZQCGK-AOHZBQACSA-N	426.561	1.360	30	50	IDEA	
N#Cc1c[nH]c(C(=O)N2CCC(N3C[C@@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	1857697595	YDJUNQHCVJQSLZ-IBGZPJMESA-N	426.448	1.936	30	50	IDEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C)c1ccc(Cl)cc1	5313575	HJEOVDMLCXSZDO-AHLOAVPJSA-N	448.911	1.699	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	101136830	BBWKTKLCLZHSJW-LJGAWZCMSA-N	436.482	1.915	30	50	IDEA	biogenic,in-vitro
N#C[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	247750725	SJMRAOXYVHFHHK-KNZGBUITSA-N	428.798	1.917	30	50	IDEA	
CCC/N=C(/O)[C@@H]1CN(S(=O)(=O)C[C@@H]2CCCS(=O)(=O)C2)c2ccccc2O1	328593609	OBQNIHFWCKZPTJ-PBHICJAKSA-N	430.548	1.775	30	50	IDEA	
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	253504101	TZEYKLAAPSZABE-CQJCITNUSA-N	438.542	1.542	30	50	IDEA	
COc1ccc(S(=O)(=O)/N=C(\N)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	15721460	AYUPPTBECADHBL-AWEZNQCLSA-N	444.510	1.046	30	50	IDEA	
CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	257347420	HMEOJLHSNFGTKQ-XLFUENPSSA-N	425.427	1.490	30	50	IDEA	
O=C(CCOCCOCCOCCC(=O)ON1C(=O)CCC1=O)OCc1ccccc1	616568070	CLTJKBVGXWAMRC-UHFFFAOYSA-N	437.445	1.167	30	50	IDEA	
C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(OCC(=O)O)c(OC)c2)C1=O	2154432	WTOGCOKBIJZSSF-YHYXMXQVSA-N	439.218	1.569	30	50	IDEA	
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	2898374	FNCFDRZPERLFNV-XCVCLJGOSA-N	448.486	1.083	30	50	IDEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]23)C(=O)c2ccccc21	195808358	QWNLVFJAYZOLCD-VBQJREDUSA-N	436.807	1.835	30	50	IDEA	
N#Cc1cccc2c1CCN(C(=O)Nc1ccc3c(c1)CN([C@@H]1CCC(=O)NC1=O)C3=O)C2	2325897651	CGBBYQBVKZOOFQ-HXUWFJFHSA-N	443.463	1.909	30	50	IDEA	
Cc1cc(C)nc(N=C2C=CC(=C(O)N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)C=C2)n1	334159288	UENZXMKNPRAICO-LJQANCHMSA-N	429.546	1.866	30	50	IDEA	
C=CCN1C[C@H](C(=O)N2CCc3c(c(C(=O)OCC)nn3Cc3ccccn3)C2)CC1=O	14747474	ISSIAIGFDXTAKE-MRXNPFEDSA-N	437.500	1.422	30	50	IDEA	
Cc1c(C#N)c2ccccc2n1CC(=O)N1CC[C@H]2[C@@H]1CC(=O)N2CCc1ccnn1C	1857684957	LIILPDRCUWYXCU-VXKWHMMOSA-N	430.512	1.999	30	50	IDEA	
C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC=C)[C@H]1c1ccc(C(=O)OC)cc1	245226396	UZXMHGRJFLKSAR-YWNPBTLJSA-N	430.453	1.971	30	50	IDEA	
COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1	247645452	JVZSYKIYIXEKLR-KBMIEXCESA-O	428.465	1.600	30	50	IDEA	biogenic
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1	19792333	KVWSXZMNELQSPP-CJLVFECKSA-N	449.529	1.727	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	252428195	TZEYKLAAPSZABE-BCBLRFMSSA-N	438.542	1.542	30	50	IDEA	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OB(CCCCc3ccc(O)cc3)O[C@H]21	1875389987	CQKOAVJWOUNLCL-WVSUBDOOSA-N	425.254	1.299	30	50	IDEA	
CN(CC(=O)O/N=C(\N)c1ccccn1)S(=O)(=O)c1ccc(Br)cc1	11091850	HAYZSJOHQMVNNK-UHFFFAOYSA-N	427.280	1.328	30	50	IDEA	
COCCC(=O)N[C@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11910548	KAKWOSZGVHUCIU-GOSISDBHSA-N	439.560	1.673	30	50	IDEA	
N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccccc1S(=O)(=O)N1CCCCC1	1357272480	HBGDRXITIGTGQG-UHFFFAOYSA-N	444.517	1.545	30	50	IDEA	
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	2838728	YKXPDMOIZPBDKC-UHFFFAOYSA-N	432.458	1.915	30	50	IDEA	
CC[C@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C#N)CCCC3)c2)CC1	408525303	VJYGBBLJVBRFPE-GOSISDBHSA-N	434.562	1.330	30	50	IDEA	
CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@H]23)[C@@H]2C(C)(C)[C@]12OC(C)=O	25757085	OMHXSAMFEJVCPT-XQOWHXTBSA-N	448.512	1.072	30	50	IDEA	in-vitro
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](n3ccc(O)nc3=O)[C@@H]3OC(C)(C)O[C@H]23)cc1	253616896	DJTYEGXHECVJDF-SVGFKBNWSA-N	438.458	1.080	30	50	IDEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCO)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	1772491825	ADHLLVLYTWRLEA-NMGSHLHFSA-N	447.572	1.762	30	50	IDEA	
CNC(=O)C[C@@H]1S/C(=N\c2c(C)cccc2C)N(C[C@@H]2CS(=O)(=O)CCO2)C1=O	1875255305	SZRWRZKGKCNLJT-MNWJKJAESA-N	439.559	1.185	30	50	IDEA	
CC(C)(O)C#Cc1ccc(CN2CCc3nnc(CNC(=O)[C@@H]4CCOC4)n3CC2)cc1	20868976	IGLADZSDTYNVNY-HXUWFJFHSA-N	437.544	1.112	30	50	IDEA	
C=CCCO[C@H](C)C(=O)N1CCC(=O)NCCN(c2snc(Cl)c2C#N)CC1	952878592	BISDPKVRGSAUQY-CYBMUJFWSA-N	425.942	1.804	30	50	IDEA	
CN1CCN(c2ccc(Nc3cc(B4OC(C)(C)C(C)(C)O4)cn(C)c3=O)nc2)CC1	201709106	KJMUUSJOPAKDQL-UHFFFAOYSA-N	425.342	1.575	30	50	IDEA	
Cc1ccc2ncn(CC(=O)NCC#CCNC(=O)Cn3cnc4ccc(C)cc43)c2c1	2325741201	LQXXIRSKFNEIQS-UHFFFAOYSA-N	428.496	1.939	30	50	IDEA	
N#Cc1c[nH]c(C(=O)N2CCC(N3C[C@H](COc4ccc(F)cc4)OCC3=O)CC2)c1	1857697596	YDJUNQHCVJQSLZ-LJQANCHMSA-N	426.448	1.936	30	50	IDEA	
COCCc1noc([C@H](CCS(C)(=O)=O)N/C=C2/C(=O)Oc3ccccc3C2=O)n1	824462331	GXJBICAXTUJCBP-CMPYXILNSA-N	435.458	1.010	30	50	IDEA	
N#CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN([C@@H]2CCC(=O)NC2=O)C3=O)cc1	2325897193	QRBGFDIMTZYHPE-GOSISDBHSA-N	438.465	1.314	30	50	IDEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)(O)O	4097473	JDOZJEUDSLGTLU-VWUMJDOOSA-N	440.429	1.675	30	50	IDEA	biogenic,in-man
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CSC[C@@H]3O)C(=O)[C@@]12C	263586908	ZLCUAISAQVPXBL-ZAKRHGSWSA-N	445.493	1.635	30	50	IDEA	biogenic
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccco1)c1ccc2c(c1)OCO2	6143631	GNNBTWNNNYJMRI-IBGZPJMESA-N	426.425	1.919	30	50	IDEA	
Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1	100640193	IBJMQPYYYDUWAR-UHFFFAOYSA-N	426.561	1.983	30	50	IDEA	
CS(=O)(=O)Nc1cccc(C#CCNS(=O)(=O)c2c(Cl)nc3ccccn23)c1	2325708495	OOYXLYNUGSHSJO-UHFFFAOYSA-N	438.918	1.689	30	50	IDEA	
COc1cc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc(Cl)c1O	9296489	WQAPOQQBCFAQER-CIAFOILYSA-N	449.899	1.358	30	50	IDEA	
O=C(O)CCNS(=O)(=O)c1ccc(C(=O)/C=C/c2ccc(-n3cncn3)cc2)cc1	884268585	MTDQEOQCBBLURK-XCVCLJGOSA-N	426.454	1.916	30	50	IDEA	
Cc1nc([C@H]2CN(C(=O)[C@@H](CC(C)C)N=C3NS(=O)(=O)c4ccccc43)CCO2)n[nH]1	1875260850	BFJRNBHBBVJSGM-HZPDHXFCSA-N	446.533	1.166	30	50	IDEA	
O=C(c1ccccc1)N1CCN(CC#CCN2CCN(C(=O)c3ccccc3)CC2)CC1	170607360	WSJJATUQCAKSNT-UHFFFAOYSA-N	430.552	1.906	30	50	IDEA	
CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C#N)n2C(=O)[C@H](c2ccncc2)S1	13152996	LAIFIFKKBBFKRT-LSSBLYJVSA-N	431.477	1.360	30	50	IDEA	
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1OC	19848368	TYUNIPZNFRVMCI-FQEVSTJZSA-N	426.469	1.864	30	50	IDEA	
C#Cc1ccc(NC(=O)COc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)cc1	2325898262	YPMDNUPRZZDSGR-INIZCTEOSA-N	431.404	1.087	30	50	IDEA	
Cn1c(=O)c2c(nc(N/N=C3\C(=O)Nc4ccccc43)n2Cc2ccccc2)n(C)c1=O	8809371	WUCKWKPPBUCXBD-UHFFFAOYSA-N	429.440	1.250	30	50	IDEA	
CC[C@H]1CN(c2nc(N3CCN(C[C@H](C)O)[C@H](CC)C3)ccc2C#N)CCN1C[C@H](C)O	253369462	CVCPSBKPAACQDD-MPJJRAAHSA-N	444.624	1.516	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC)cc1OC[C@@H](O)CN1CCN(C)CC1	19221829	GKKQMNLUYHQJMN-NRFANRHFSA-N	433.593	1.655	30	50	IDEA	
CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1	100424857	CQEYITUKHVEWEA-UHFFFAOYSA-N	444.601	1.696	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	257355527	BBWKTKLCLZHSJW-XHCJJCCMSA-N	436.482	1.915	30	50	IDEA	
NC(=O)/C(CCCCC(=O)O)=N\Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	1775970414	ATFIJFVYOZFDKW-MOSHPQCFSA-N	425.492	1.842	30	50	IDEA	
C[C@]12CC[C@H]3[C@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=N/CCO)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	1772491823	ADHLLVLYTWRLEA-AEOOOHMISA-N	447.572	1.762	30	50	IDEA	
N#Cc1ccc(C(=O)NC[C@@H]2CN(CC3CCN(CC4CC4)CC3)C(=O)CO2)c(F)c1	1857671689	XKRDGFZZEVILPZ-LJQANCHMSA-N	428.508	1.777	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO	252695240	WXAWNCDYPXVODT-YAGRQZSSSA-N	435.517	1.670	30	50	IDEA	biogenic
O=C(C[n+]1cc(O)on1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@H]1CCCO1	19782276	QRDSTDPJOPSCPF-JOCHJYFZSA-O	441.552	1.555	30	50	IDEA	
C=C1C[C@@]23C[C@H]4[C@@H]5[C@]6(C)C[C@H](OC(C)=O)C[C@@]57[C@@H]2[C@H](O)[C@@H]1[C@H](OC(C)=O)[C@]3(O)[C@H]7N4C6	1569975881	OGNUSOJAYIHLNS-BTWFSCSPSA-N	429.513	1.021	30	50	IDEA	
CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1cc(C#N)cn1C)C2	1857684487	PORGLBZWZUDJBW-SELNLUPBSA-N	428.533	1.793	30	50	IDEA	
Cc1nsc(N2CCN(C(=O)CCc3c(C)nc4cc(O)nn4c3C)CC2)c1C#N	461190513	DUWBVGJNRCSLRX-UHFFFAOYSA-N	425.518	1.970	30	50	IDEA	
Cc1ccccc1C(=O)NC1CCN(C(=O)Cn2cnc3cc(C#N)ccc3c2=O)CC1	1875260008	MSDLOVXBVMJVTP-UHFFFAOYSA-N	429.480	1.998	30	50	IDEA	
CCOC(=O)C1=C(CSCC(=O)NCc2ccc(OC)c(C#N)c2)NC(=O)N[C@H]1C	1875264441	CBSVWTDCFVFCKR-LBPRGKRZSA-N	432.502	1.435	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	253500118	WXAWNCDYPXVODT-ADHQCREQSA-N	435.517	1.670	30	50	IDEA	biogenic
CNC(=O)C[C@H]1S/C(=N\c2c(C)cccc2C)N(C[C@H]2CS(=O)(=O)CCO2)C1=O	1875255304	SZRWRZKGKCNLJT-KVWYNGEOSA-N	439.559	1.185	30	50	IDEA	
N#Cc1cccc2c1CCN(C(=O)Nc1ccc3c(c1)CN([C@H]1CCC(=O)NC1=O)C3=O)C2	2325897650	CGBBYQBVKZOOFQ-FQEVSTJZSA-N	443.463	1.909	30	50	IDEA	
O=C1Nc2ccccc2[C@@H]1C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1338312352	UQGMWVMIFRBBLO-FQEVSTJZSA-N	438.509	1.700	30	50	IDEA	
C#C[C@@H](CC)NC(=O)c1cc(S(=O)(=O)NC(=O)[C@H]2CCCOC2)cc(F)c1Cl	1875342318	KUGQSADEPUVVLB-RYUDHWBXSA-N	430.885	1.852	30	50	IDEA	
COC(=O)Nc1ccc(S(=O)(=O)N/N=C(\O)c2c(O)[nH]c3ccccc3c2=O)cc1	18100301	RJRPTFKTFRVYSG-UHFFFAOYSA-N	432.414	1.610	30	50	IDEA	
N#CCN1CCC[C@H](CNC(=O)[C@@H]2CCCC[C@H]2C(=O)NC[C@H]2CCCN(CC#N)C2)C1	2325713848	WZHFDQYVJBVFPF-GXRSIYKFSA-N	442.608	1.496	30	50	IDEA	
N#Cc1cc[nH]c(=NCCCCNc2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)c1	2325896620	BJBVAJHRQUAUFY-QGZVFWFLSA-N	446.467	1.081	30	50	IDEA	
CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccc(F)cc3)CC2=O)CC1	100424904	NRGDDVDYDOKOQY-UHFFFAOYSA-N	432.565	1.827	30	50	IDEA	
Cc1cc(/C(O)=N/CC2(O)CN(C(=O)OC(C)(C)C)C2)cc(S(=O)(=O)N(C)C)c1C	328591349	MRZUGWHIIRXCHU-UHFFFAOYSA-N	441.550	1.840	30	50	IDEA	
Cc1c(C)c(S(=O)(=O)NN/C=N/CCC[C@@H](N)C(=O)O)c(C)c2c1OC(C)(C)CC2	1307291738	UEUUNGMXSQSSGG-MRXNPFEDSA-N	440.566	1.719	30	50	IDEA	
O=C(C[C@H]1[C@@]2([N+](=O)[O-])CN(CCO)C[C@@]1([N+](=O)[O-])C(=O)c1ccccc12)c1ccccc1	227190112	IYVQCKINVLHESP-NNWRFLSQSA-N	439.424	1.568	30	50	IDEA	
CC(/C=C/c1ccccc1)=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COC(C)C	5313121	QLASWBIWAKJUKD-SDCXIUPLSA-N	440.504	1.710	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@@H](O)CN2CCN(C)CC2)c1	20166931	MCZFNMMLOKRGJC-NRFANRHFSA-N	433.593	1.655	30	50	IDEA	
N#Cc1cc[nH]c(=NCCCCNc2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)c1	2325896619	BJBVAJHRQUAUFY-KRWDZBQOSA-N	446.467	1.081	30	50	IDEA	
CO[C@H](C)C(=O)N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325893490	QUMRYHKMOKJVGB-FOIQADDNSA-N	437.496	1.073	30	50	IDEA	
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)Nc2cnc(Cl)cc2C#N)s1	239654173	BMUJEMGXXJZNMG-UHFFFAOYSA-N	434.952	1.951	30	50	IDEA	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@@H]3CCCNC3)c21	34894468	KGPGFQWBCSZGEL-CYBMUJFWSA-N	425.493	1.584	30	50	IDEA	in-vitro
NC(=S)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc([N+](=O)[O-])cc1	95099962	CUBWLRUJTSEZTO-PJMHOZITSA-N	443.401	1.423	30	50	IDEA	
C#CCCC1(CCNS(=O)(=O)C[C@@H](NC(=O)OCc2ccccc2)C(=O)OC)N=N1	2325900460	ZQAOYWAIPHWVEW-MRXNPFEDSA-N	436.490	1.339	30	50	IDEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1	15974680	GUHSSAKFHUPPEL-MRXNPFEDSA-N	446.441	1.447	30	50	IDEA	
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC2)cc1	952989620	XTLAXHGPDBFLIV-UHFFFAOYSA-N	432.498	1.557	30	50	IDEA	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1cccnc1	2447355	FGGIYFAFFHUWSF-UHFFFAOYSA-N	430.515	1.904	30	50	IDEA	
CNC(=O)[C@H](C)N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	263585264	GWKLBGJICWVQTP-AYGICIEISA-N	428.441	1.293	30	50	IDEA	biogenic
C=CCC(O)(CC=C)CNC(=O)C[C@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1	11815888	PHPOMPMTKSUIAK-FQEVSTJZSA-N	431.533	1.394	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H]3CSC[C@H]3O)C(=O)[C@@]12C	263586905	ZLCUAISAQVPXBL-KIEKVVTASA-N	445.493	1.635	30	50	IDEA	biogenic
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCS	96503492	LPOFWHQVCATSPH-UHFFFAOYSA-N	426.572	1.748	30	50	IDEA	
COc1ccc(/C(N)=N/OC(=O)[C@@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	13880376	FZRPSGSKPPGLQH-KRWDZBQOSA-N	431.470	1.547	30	50	IDEA	
C[C@@H](C(=O)NCC#Cc1ccccc1)n1cc(CN2CCCC3(CC3)S2(=O)=O)nn1	1875359686	MSHZHBPOHKGVAN-KRWDZBQOSA-N	427.530	1.465	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCC(=O)NC(C)C)C(=O)[C@@]12C	253412294	QNHNAUJPPVXKMR-LJJIPZOBSA-N	442.468	1.683	30	50	IDEA	biogenic
N#Cc1ccc(CN2CCC(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1	886025735	YPKAQKFLJNBJHJ-OAQYLSRUSA-N	431.496	1.780	30	50	IDEA	
CCCCCCCCCCSC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	50875498	XAAOGZMKEJNHLW-HZPDHXFCSA-N	447.598	1.738	30	50	IDEA	biogenic
CC(C)C[C@H](C(=O)N1CCN(c2cc(C#N)ccn2)CC1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O	248291070	SVQFZJWADQLRTK-VAMGGRTRSA-N	435.528	1.968	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@H]3CSC[C@H]3O)C(=O)[C@@]12C	263586907	ZLCUAISAQVPXBL-VCDFPNKXSA-N	445.493	1.635	30	50	IDEA	biogenic
N#Cc1sccc1S(=O)(=O)Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	2325896124	RPRORFPJCOZFKE-CYBMUJFWSA-N	430.467	1.182	30	50	IDEA	
C=CCCC(=O)N1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2CCCc2ccccc2)C1	14535022	JFCSYLMHRZJVTG-UHFFFAOYSA-N	449.555	1.939	30	50	IDEA	
COc1ccccc1N1C(=O)/C(=N\Nc2ccc(S(=O)(=O)O)cc2)C(O)=NC1=S	16309579	OQIBHKZPNUFRPQ-ZHZULCJRSA-N	434.455	1.998	30	50	IDEA	
COc1cc(/C=N\NS(=O)(=O)c2ccc(Br)cc2)ccc1OCC(N)=O	30860515	JXUZHVUXPSRFQN-OCKHKDLRSA-N	442.291	1.634	30	50	IDEA	
CO[C@H](C)C(=O)N1CCC(C#Cc2cccc3c2CN([C@H]2CCC(=O)NC2=O)C3=O)CC1	2325893491	QUMRYHKMOKJVGB-QRWLVFNGSA-N	437.496	1.073	30	50	IDEA	
N#C[C@H]1[C@@H]2C[C@H]([C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)[C@@H]1O	221611788	SJMRAOXYVHFHHK-DTFGYTMJSA-N	428.798	1.917	30	50	IDEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccccc1	5295425	BRLFCDWNQGNSOT-QVMKDISWSA-N	448.483	1.699	30	50	IDEA	
CC[C@@H]1CN(c2nc(N3CCN(C[C@@H](C)O)[C@H](CC)C3)ccc2C#N)CCN1C[C@H](C)O	253369463	CVCPSBKPAACQDD-NPDDRXJXSA-N	444.624	1.516	30	50	IDEA	
CS(=O)(=O)Nc1cccc(C#CCNS(=O)(=O)c2c[nH]c3nccc(Cl)c23)c1	2325720343	QYLCFXLJUUPATQ-UHFFFAOYSA-N	438.918	1.918	30	50	IDEA	
O=C1N/C(=N\S(=O)(=O)c2ccccc2)S/C1=C1/C(=O)Nc2ccc([N+](=O)[O-])cc21	9312215	FAJRVLBSDPFARW-BUHFOSPRSA-N	430.423	1.866	30	50	IDEA	
COCCCN=c1nc(Sc2nc3c(c(C)c2C#N)CCC3)[nH]c(=NCCCOC)[nH]1	1875391163	RBSSDEDWKWUIOA-UHFFFAOYSA-N	443.577	1.827	30	50	IDEA	
C[C@H](C(=O)NCC#Cc1ccccc1)n1cc(CN2CCCC3(CC3)S2(=O)=O)nn1	1875359687	MSHZHBPOHKGVAN-QGZVFWFLSA-N	427.530	1.465	30	50	IDEA	
CC(=O)N[C@H]1CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@H](NC(C)=O)C3)c2)C1	486929911	BCTACNNRLYHATQ-ROUUACIJSA-N	428.493	1.676	30	50	IDEA	
N#CC1(c2ccccn2)CCN(C(=O)[C@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1	1448439249	ZFKNLTRXKWJEFO-AZUAARDMSA-N	436.487	1.809	30	50	IDEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	19839008	DOYPHRADGQGDJQ-QGZVFWFLSA-O	440.446	1.500	30	50	IDEA	
C=CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8383356	AUFIWJXQSHICPP-IBGZPJMESA-N	449.554	1.053	30	50	IDEA	
Cc1nnc(C(=O)NC(C)(C)c2nc(/C(O)=N/Cc3ccc(F)cc3)c(O)c(=O)n2C)o1	13831130	CZFFBEXEKNGXKS-UHFFFAOYSA-N	444.423	1.486	30	50	IDEA	biogenic,fda
C=CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1	100641911	JPHYBVDVIBBMRA-UHFFFAOYSA-N	426.586	1.854	30	50	IDEA	
N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)CN2Cc3ccccc3C2=O)c1	754785261	CTIKCZZTHIXKIM-UHFFFAOYSA-N	434.271	1.782	30	50	IDEA	
C=CCN(CC=C)[C@H](CNc1ccc(S(=O)(=O)N(C)C)cc1S(N)(=O)=O)C(C)C	252481767	CRNDDUONMCFSIH-GOSISDBHSA-N	444.623	1.695	30	50	IDEA	
C#C[C@@H](CC)NC(=O)c1cc(S(=O)(=O)NC(=O)[C@@H]2CCCOC2)cc(F)c1Cl	1875342316	KUGQSADEPUVVLB-NEPJUHHUSA-N	430.885	1.852	30	50	IDEA	
O=C1C(=C2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]23)C(=O)c2ccccc21	221535541	QWNLVFJAYZOLCD-CPUCHLNUSA-N	436.807	1.835	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@@H]1NCc1ccccc1	101135640	PWNMKXZTEXGGMG-VEYVBMQYSA-N	449.525	1.975	30	50	IDEA	
C=C1CC(C(=O)NS(=O)(=O)c2cc(F)cc(C(=O)N3CC[C@H]4CC[C@@H](C3)N4C)c2)C1	1875342599	ZLCQFYRYGKXITB-MSOLQXFVSA-N	435.521	1.906	30	50	IDEA	
CC(=O)NCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	253413105	TUIOGMCZDFUPAG-NCSHYYEOSA-N	428.441	1.294	30	50	IDEA	biogenic
CN1CCN(c2nccc(CNC(=O)N=c3ccn(-c4ccc(C#N)cc4F)[nH]3)n2)CC1	2325743003	OQAGXPSIHOOTQC-UHFFFAOYSA-N	435.467	1.168	30	50	IDEA	
CCCCCCCCCCSC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)NCC(=O)O	50875497	XAAOGZMKEJNHLW-CVEARBPZSA-N	447.598	1.738	30	50	IDEA	biogenic
CCn1nc(C(C)C)cc1C(=O)N=[S@]1(=O)CCCN(C(=O)Cn2cnc(C#N)n2)CC1	2332238404	RJCPWADJFBICNX-HKBQPEDESA-N	446.537	1.030	30	50	IDEA	
C=CCC(=O)N1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc(C(C)=O)cc2)CC1	328591535	WXOFAUSEOMEQTA-UHFFFAOYSA-N	435.546	1.537	30	50	IDEA	
C#CCCC1(CCNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)N=N1	2325900098	KRTDEAPSWWSQCM-INIZCTEOSA-N	432.502	1.693	30	50	IDEA	
N#CCc1cccc(NC(=O)NCc2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)c1	2325886864	MCHNWGSINABDSE-IBGZPJMESA-N	431.452	1.835	30	50	IDEA	
Cc1cc(N2CCC(C#Cc3cccc4c3CN([C@@H]3CCC(=O)NC3=O)C4=O)CC2)ncn1	2325896758	GDHREZJWOXNBOP-OAQYLSRUSA-N	443.507	1.814	30	50	IDEA	
CNN=C1c2nn(Cc3ccccc3)nc2C(=NNC)c2nn(Cc3ccccc3)nc21	1232406	WHVAAKKICZICNV-UHFFFAOYSA-N	426.488	1.223	30	50	IDEA	
N#Cc1cc(F)ccc1-n1ccc(=NC(=O)C(=O)N2CCN(CCc3ccccc3)CC2)[nH]1	2325729459	CWBVDFLIVDORAL-UHFFFAOYSA-N	446.486	1.630	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NCc1ccccc1	8659938	PWNMKXZTEXGGMG-KQFPAPQFSA-N	449.525	1.975	30	50	IDEA	
N#Cc1ccc(-n2ccc(=NC(=O)NCCS(=O)(=O)NC3CCCCC3)[nH]2)c(F)c1	2325731530	URDOBPIQGUDVII-UHFFFAOYSA-N	434.497	1.679	30	50	IDEA	
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OCC)c1OCC(=O)OC	656200	OQOJVVFRWSEBQI-UHFFFAOYSA-N	432.498	1.964	30	50	IDEA	
CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	25668390	HMEOJLHSNFGTKQ-HYFYGGESSA-N	425.427	1.490	30	50	IDEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCO2	4014500	HSUSCEUDTZMNEH-HXUWFJFHSA-N	437.452	1.721	30	50	IDEA	
COc1ccc(CCNC(=O)CON=C2CCN(C(=O)[C@@H]3CCCO3)CC2)cc1OC	1875390600	IBMSUPSNIAOKCH-IBGZPJMESA-N	433.505	1.537	30	50	IDEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(OCC(N)=O)cc1	19999335	JSGVVKXZOQOVBW-GOSISDBHSA-N	429.498	1.752	30	50	IDEA	
C=CCn1c(N)cc(=O)nc1SCC(=O)N[C@H](CSCc1ccccc1)C(=O)OC	12417341	GKAJCMBVOWVLKO-OAHLLOKOSA-N	448.570	1.695	30	50	IDEA	
NNC(=S)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc([N+](=O)[O-])cc1	5398924	KQWVLXWJPBPFHL-KSJDGYIASA-N	447.864	1.673	30	50	IDEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)NC[C@H]3CCCN(c4nccn5cnnc45)C3)C2)nc1	489794532	VUOOOFCLPCFECO-QZTJIDSGSA-N	447.503	1.470	30	50	IDEA	
N#CC1(c2ccccn2)CCN(C(=O)[C@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1	1448439335	ZFKNLTRXKWJEFO-UYAOXDASSA-N	436.487	1.809	30	50	IDEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccccc1	5295431	BRLFCDWNQGNSOT-LNIIIOKPSA-N	448.483	1.699	30	50	IDEA	
C=CCCC(=O)N1CCN(CCOc2cccc(CN(C)C[C@H]3CCC(=O)N3)c2)CC1	12212401	AZYIBHFVVHDGSJ-OAQYLSRUSA-N	428.577	1.886	30	50	IDEA	
CN(CC(=O)O/N=C(\N)c1ccc(Br)cc1)S(=O)(=O)c1ccccc1	6574655	JKKJUXUNYDYQTK-UHFFFAOYSA-N	426.292	1.933	30	50	IDEA	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COS(=O)(=O)O	13527546	JOVLCJDINAUYJW-VWUMJDOOSA-N	442.530	1.609	30	50	IDEA	biogenic,in-vitro
COc1ccc(NC(=O)[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@+]2(C)CC(N)=O)cc1	247645447	JVZSYKIYIXEKLR-CLOONOSVSA-O	428.465	1.600	30	50	IDEA	biogenic
COc1c(Cl)cc(Cl)cc1C=NNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	252680127	WFMJQHFTHHRJRR-UHFFFAOYSA-N	441.275	1.187	30	50	IDEA	
N#CC1(c2ccccn2)CCN(C(=O)[C@@H]2C[C@@H](O)CN2C(=O)Cc2ccccc2F)CC1	1448439321	ZFKNLTRXKWJEFO-QUCCMNQESA-N	436.487	1.809	30	50	IDEA	
N#Cc1cncc(CC(=O)N2CCc3ccccc3[C@@H]2CNC(=O)Cc2c[nH]ccc2=O)c1	1875340564	IQVNSGPNSFJXGD-QFIPXVFZSA-N	441.491	1.669	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN2CCC(O)CC2)c(OC)c1	14948177	DXHBEDXRLVHWFB-NRFANRHFSA-N	434.577	1.865	30	50	IDEA	
C=CCN(Cc1c(C(=O)N2CCOCC2)nc2c(C)cccn12)[C@@H]1CCS(=O)(=O)C1	19112205	LZTZBNXZGJDDHO-QGZVFWFLSA-N	432.546	1.290	30	50	IDEA	
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCCNc2ncccc2C#N)c(F)c1	1875326543	KWJFKEPMHYSTIF-UHFFFAOYSA-N	441.510	1.634	30	50	IDEA	
N#Cc1c(F)cccc1-n1ccc(=NC(=O)NCCS(=O)(=O)Nc2ccccn2)[nH]1	2325730648	JLHBERHCRGMSEO-UHFFFAOYSA-N	429.437	1.263	30	50	IDEA	
C/C(=N/Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COC(C)C)c1ccc(Cl)cc1	5313573	HJEOVDMLCXSZDO-DMLJIOBRSA-N	448.911	1.699	30	50	IDEA	
NC(=S)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc2c(c1)OCO2	5316816	DVRNLHRMJVKRNN-SITPEIFSSA-N	442.413	1.243	30	50	IDEA	
N#CC1(CC(=O)N2CC3(CO[C@@H](CNC(=O)c4nc[nH]c5ncnc4-5)C3)C2)CCCCC1	1875352731	BSDLWCGEBHJMJX-OAHLLOKOSA-N	437.504	1.516	30	50	IDEA	
N#C[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]21	247750729	SJMRAOXYVHFHHK-LZXYDKLNSA-N	428.798	1.917	30	50	IDEA	
CCCCN/C(=N/CCc1ccc2c(c1)OCCO2)[C@@H](C#N)c1nc(N)nc(N(C)C)n1	225503172	WYAVRVWJZLZCFT-MRXNPFEDSA-N	438.536	1.929	30	50	IDEA	
COc1c(/C=N/Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	334160325	BASFGPOFQOFOJN-DEDYPNTBSA-N	428.453	1.671	30	50	IDEA	
C#CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OCC	2970745	WCKKLJHPQIRFFQ-UHFFFAOYSA-N	440.193	1.451	30	50	IDEA	
CNC(=O)C[C@H]1S/C(=N\c2c(C)cccc2C)N(C[C@@H]2CS(=O)(=O)CCO2)C1=O	1875255303	SZRWRZKGKCNLJT-ITIGLASJSA-N	439.559	1.185	30	50	IDEA	
CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@@H](N=[N+]=[N-])[C@H]1NC(=O)c1ccccc1	257347419	HMEOJLHSNFGTKQ-GEJOOGBSSA-N	425.427	1.490	30	50	IDEA	
COCCc1noc([C@@H](CCS(C)(=O)=O)N/C=C2/C(=O)Oc3ccccc3C2=O)n1	824462332	GXJBICAXTUJCBP-YPDDLIOESA-N	435.458	1.010	30	50	IDEA	
C#CCOCCOCCOCCOCCOCCOCCOCCC(=O)OC(C)(C)C	83253983	ZYHHJKFUMHBJSI-UHFFFAOYSA-N	448.553	1.468	30	50	IDEA	
CC(C)OC[C@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	33673839	YIFUQBXNWARAPN-LQAOBTILSA-N	434.884	1.309	30	50	IDEA	
COc1cccc([C@@H]2C[C@H]2NC(=O)C[C@H]2CN(C(=O)C#CC3CC3)CCS2(=O)=O)c1	952876182	DWYIRQQBQQPHIH-SLFFLAALSA-N	430.526	1.096	30	50	IDEA	
CN(C(=O)Cn1ccc2c(=O)n(C)c(=O)n(C)c21)[C@@H](c1ccc(C#N)cc1)C(F)(F)F	1875359374	BIBQSVUHUWSAJX-INIZCTEOSA-N	433.390	1.672	30	50	IDEA	
C=CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1	8383359	AUFIWJXQSHICPP-LJQANCHMSA-N	449.554	1.053	30	50	IDEA	
CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(C#N)c4)c2=O)CCCCC3)no1	169763973	SXFUYOKLVUOWDK-UHFFFAOYSA-N	434.456	1.859	30	50	IDEA	
CO[C@@H]1O[C@H](CN=[N+]=[N-])[C@H](OS(C)(=O)=O)[C@H](N=[N+]=[N-])[C@@H]1NC(=O)c1ccccc1	257347418	HMEOJLHSNFGTKQ-DGMCESFYSA-N	425.427	1.490	30	50	IDEA	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21	34285211	KGPGFQWBCSZGEL-ZDUSSCGKSA-N	425.493	1.584	30	50	IDEA	investigational
N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C[C@H]3CCCO3)C4=O)CC2)cn1	791177703	BYAWRXIAICQHGY-LJQANCHMSA-N	445.479	1.691	30	50	IDEA	
O=[N+]([O-])c1ccc(/C(O)=N/S(=O)(=O)c2cc3c(cc2Cl)NCNS3(=O)=O)cc1	2314857	IELJLQNEIFSKMW-UHFFFAOYSA-N	446.850	1.603	30	50	IDEA	
C#CCOCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCOCC#C)CN1C(=O)OC(C)(C)C	170617201	QOESFQUAYJSPDO-ZWKOTPCHSA-N	437.489	1.531	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC[C@H](O)CN2CCC(O)CC2)c(OC)c1	14948180	DXHBEDXRLVHWFB-OAQYLSRUSA-N	434.577	1.865	30	50	IDEA	
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)cc1	14166278	YVSDAAVFPUSOQN-QNDYCBLQSA-N	431.514	1.981	30	50	IDEA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](OS(C)(=O)=O)[C@H]1NCc1ccccc1	8659937	PWNMKXZTEXGGMG-GPHILITQSA-N	449.525	1.975	30	50	IDEA	
CCOC(=O)C1=c2/c(=C/c3ccncc3)c(N)c(C#N)n2C(=O)[C@@H](c2ccncc2)S1	13152994	LAIFIFKKBBFKRT-FERCGXDMSA-N	431.477	1.360	30	50	IDEA	
CC(C)OC(=O)C1=c2/c(=C/c3cccnc3)c(N)c(C#N)n2C(=O)[C@H](c2cccnc2)S1	12382674	ZDSCTRNUEWZVSW-ZYEUVFMNSA-N	445.504	1.749	30	50	IDEA	
COc1ccc(/C(N)=N/OC(=O)[C@H]2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)cc1	13880378	FZRPSGSKPPGLQH-QGZVFWFLSA-N	431.470	1.547	30	50	IDEA	
N#C[C@@H]1CCCN1C(=O)CN(CC(=O)N1CCC[C@@H]1C#N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	504102055	UBWUDDDAHPQAQV-HYPPHEFQSA-N	439.560	1.401	30	50	IDEA	
N#Cc1c(Cl)nsc1N1CCNC(=O)CCN(C(=O)CC[C@@H]2CCCO2)CC1	952880921	PHNQLYKECBRRLW-ZDUSSCGKSA-N	425.942	1.782	30	50	IDEA	
N#Cc1ccc(O[C@H]2CCN(C(=O)NC[C@@H]3CCCN(c4nccn5cnnc45)C3)C2)nc1	489794533	VUOOOFCLPCFECO-ROUUACIJSA-N	447.503	1.470	30	50	IDEA	
CNC(=O)C[C@@H]1S/C(=N\c2c(C)cccc2C)N(C[C@H]2CS(=O)(=O)CCO2)C1=O	1875255306	SZRWRZKGKCNLJT-XXJQKADDSA-N	439.559	1.185	30	50	IDEA	
CCOc1ccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COC(C)C)cc1	5921144	BOCUNAITNFDUPI-WPZNHYQYSA-N	444.492	1.054	30	50	IDEA	
CCOC(=O)[C@@]12CC[C@H](N3CCOCC3)C[C@H]1CCN(C(=O)c1ccc(C#N)nc1)C2	1857682262	UDUVSQSIQGPWAF-QMHWCDLVSA-N	426.517	1.850	30	50	IDEA	
CCOC(=O)C1=C(CSCC(=O)NCc2ccc(OC)c(C#N)c2)NC(=O)N[C@@H]1C	1875264440	CBSVWTDCFVFCKR-GFCCVEGCSA-N	432.502	1.435	30	50	IDEA	
CN(C)CCNS(=O)(=O)c1cccc(NC(=O)c2ccn(-c3cccc(C#N)c3)n2)c1	467554511	OJFGZLNRVJRFQQ-UHFFFAOYSA-N	438.513	1.836	30	50	IDEA	
CC[C@@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C#N)CCCC3)cc2)CC1	408521305	PAIACVJFFZPZFR-SFHVURJKSA-N	434.562	1.330	30	50	IDEA	
CC1=NNC(=O)/C1=N\Nc1ccc(NC(=O)c2ccc(N/N=C3\C(=O)NN=C3C)cc2)cc1	12413083	DSOVEEAQOOFSLJ-UHFFFAOYSA-N	445.443	1.486	30	50	IDEA	
COc1cccc(/C=C2/SC(=S)N(/C=C(\C(C)=O)C(=O)NCC(=O)O)C2=O)c1O	17223227	OBGQGEXUEZREAX-ABHUBJDASA-N	436.467	1.276	30	50	IDEA	
COc1cc(C#N)ccc1OCCCC(=O)N1CCN(CCN2CCCOCC2)CC1	170599042	TZQGHKAOZSBEHG-UHFFFAOYSA-N	430.549	1.592	30	50	IDEA	
C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2OC)CC(=O)N(CCOC)C1=O	11815535	LYPIWOSHUYZPQS-XMMPIXPASA-N	438.480	1.983	30	50	IDEA	
C#C[C@H](C)Oc1ccc(COC(=O)c2cccc(S(=O)(=O)N3CCNC(=O)C3)c2)cc1	225689427	BETBWEQPYXNOTR-INIZCTEOSA-N	442.493	1.565	30	50	IDEA	
NC(=O)CN1C(C(=O)c2ccccc2)=C(N2CCOCC2)c2ccccc2S1(=O)=O	779490	BWLMTMYCJQGHKD-UHFFFAOYSA-N	427.482	1.060	30	50	IDEA	
COc1ccc(NC(=O)[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@+]2(C)CC(N)=O)cc1	247645454	JVZSYKIYIXEKLR-UQBPGWFLSA-O	428.465	1.600	30	50	IDEA	biogenic
N#Cc1ccc(N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NCCCO)C2)nc1	1857676331	FSRDKPPESHETIF-ZRCGQRJVSA-N	427.549	1.149	30	50	IDEA	
Cc1c(I)cnc(N2CCN(CC(=O)N3CCCC3)CC2)c1C#N	225537012	AHQFVYVZVPNWBG-UHFFFAOYSA-N	439.301	1.611	30	50	IDEA	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccncc1	2215114	KXYNUWUGEGVZNS-UHFFFAOYSA-N	430.515	1.904	30	50	IDEA	
CCCn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)n(C)c(=O)n2C	5360430	IORRQSPXISDXRQ-DJKKODMXSA-N	435.282	1.758	30	50	IDEA	
C#CCCC1(CCNC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)N=N1	2325899868	BNGZZEXZEPKVOH-UHFFFAOYSA-N	434.518	1.340	30	50	IDEA	
COCCC(=O)N[C@@H](C)c1nnc2n1CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	11910547	KAKWOSZGVHUCIU-SFHVURJKSA-N	439.560	1.673	30	50	IDEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1	13957772	ULIRXRJQTHDGND-MRXNPFEDSA-N	446.441	1.447	30	50	IDEA	
C=C(C)Cn1c(N/N=C/c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	4517952	HSWDZZMHDLFSIW-FBCYGCLPSA-N	433.266	1.914	30	50	IDEA	
CC[C@H]1CN(c2nc(N3CCN(C[C@@H](C)O)[C@H](CC)C3)ccc2C#N)CCN1C[C@H](C)O	253369461	CVCPSBKPAACQDD-KIZRIRGWSA-N	444.624	1.516	30	50	IDEA	
COC(=O)c1cccc(N(CC#N)C(=O)C(=O)N(CC#N)c2cccc(C(=O)OC)c2)c1	95836418	FMCRGCKRKZWSFZ-UHFFFAOYSA-N	434.408	1.673	30	50	IDEA	
COC(=O)CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)C#Cc1ccccc1)CC2	14753204	BHELHOGIIUQFMJ-UHFFFAOYSA-N	434.496	1.522	30	50	IDEA	
COc1ccc(-c2csc(C3=C(N)N(CCN4CCOCC4)CC3=O)n2)cc1OC	95612552	OWINWUOKGXFVOU-UHFFFAOYSA-N	430.530	1.672	30	50	IDEA	
N#C[C@@H]1[C@@H]2C[C@@H]([C@@H]1O)[C@@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	221611848	SJMRAOXYVHFHHK-JMOVZZDQSA-N	428.798	1.917	30	50	IDEA	
N#CC1(C(=O)N2CC3(C[C@@H](NC(=O)c4cnc5ncccn45)c4nccn43)C2)CCCCC1	1875353325	OVPFJNKGTWHVJH-MRXNPFEDSA-N	444.499	1.812	30	50	IDEA	
COc1ccc(NC2=NC(O)=[S+]/C2=C\c2c(C)[nH][n+]([C@H]3CCS(=O)(=O)C3)c2C)cc1	334159154	IMBAFOCYNKQBRR-PACYTGELSA-P	448.570	1.880	30	50	IDEA	
Cc1nccnc1N1CCC(C#Cc2cccc3c2CN([C@@H]2CCC(=O)NC2=O)C3=O)CC1	2325896760	GEOSDUDWJDLZNJ-OAQYLSRUSA-N	443.507	1.814	30	50	IDEA	
N#Cc1cc2cccnc2nc1NCc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2	2325898273	YRAFHGCGOSOVFX-SFHVURJKSA-N	426.436	1.875	30	50	IDEA	
C=CCN1C[C@H](C(=O)N2CCC(N(C3CC3)S(=O)(=O)c3ccccc3)CC2)CC1=O	952961197	VWNDFGOVXNOXCC-QGZVFWFLSA-N	431.558	1.865	30	50	IDEA	
O=C(C[n+]1cc(O)on1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1	19839010	DOYPHRADGQGDJQ-KRWDZBQOSA-O	440.446	1.500	30	50	IDEA	
CCC/N=C(/O)[C@@H]1CN(S(=O)(=O)C[C@H]2CCCS(=O)(=O)C2)c2ccccc2O1	328593610	OBQNIHFWCKZPTJ-YOEHRIQHSA-N	430.548	1.775	30	50	IDEA	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(O)cc1O)n2CCOc1ccccc1	5356363	CCKVJIMIVMABML-WSDLNYQXSA-N	436.428	1.360	30	50	IDEA	
CC(=O)N[C@@H]1CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@H](NC(C)=O)C3)c2)C1	486929909	BCTACNNRLYHATQ-QZTJIDSGSA-N	428.493	1.676	30	50	IDEA	
CC[C@H](CO)N1CCN(S(=O)(=O)c2ccc(C(=O)NC3(C#N)CCCC3)cc2)CC1	408521304	PAIACVJFFZPZFR-GOSISDBHSA-N	434.562	1.330	30	50	IDEA	
CC[C@H](C)[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O	3791295	MWZOULASPWUGJJ-NFBUACBFSA-N	449.548	1.887	30	50	IDEA	in-vitro
CCN1C(=O)N(CCN(C)C)C(=O)C12CCN(Cc1ccc(C#CC(C)(C)O)cc1)CC2	14731401	IWHJSVMPIMARSR-UHFFFAOYSA-N	440.588	1.989	30	50	IDEA	
COc1ccc(S(=O)(=O)N/N=C\c2cc(OC)c(OC(C)=O)c(OC)c2)c(OC)c1	32577074	FJDVUPHUQMXTDE-JAIQZWGSSA-N	438.458	1.959	30	50	IDEA	
Brc1ccc(/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	8434877	AZQIFXJBGHTJGK-DEDYPNTBSA-N	448.325	1.753	30	50	IDEA	
C=CCN1C(=O)/C(=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)SC1=S	12946538	IUXSZQFDAHPQDN-SQFISAMPSA-N	427.555	1.834	30	50	IDEA	
COC1=CC(=Cc2c(N)n3c(nc2=O)sc2cc(S(C)(=O)=O)ccc23)C=CC1=O	2082931215	SOUCSLKSXWEJMT-UHFFFAOYSA-N	429.479	1.948	30	50	IDEA	
NC(N)=NCCC[C@@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1	27738233	ZNHUFUZDUQRKBB-FGZHOGPDSA-N	446.555	1.887	30	50	IDEA	biogenic
OCC#Cc1ccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)s1	11816757	WFDLIGGOADQWOH-DHIUTWEWSA-N	429.561	1.988	30	50	IDEA	
Cc1ccc(S(=O)(=O)/N=C(/N)NCCC[C@@H](C(=O)O)N(C)C(=O)OC(C)(C)C)cc1	15721463	OTYPUFUDTDVBRU-HNNXBMFYSA-N	442.538	1.688	30	50	IDEA	in-vitro
CN1CCN(C(=O)c2cn(CCO)c(=O)nc2O)c2cc(-c3ccc(C#N)s3)ccc21	2325723493	YZAIYBHJDJPQJX-UHFFFAOYSA-N	437.481	1.638	30	50	IDEA	
NC(=S)N/N=C(\c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc2c(c1)OCO2	5316819	DVRNLHRMJVKRNN-CAUNFOBBSA-N	442.413	1.243	30	50	IDEA	
N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(C[C@@H]3CCCO3)C4=O)CC2)cn1	791177700	BYAWRXIAICQHGY-IBGZPJMESA-N	445.479	1.691	30	50	IDEA	
N#C[C@@H]1[C@@H]2C[C@H]([C@@H]3C(=O)N(CCNc4ncc(C(F)(F)F)cc4Cl)C(=O)[C@@H]23)[C@H]1O	221611970	SJMRAOXYVHFHHK-XWAHEJJUSA-N	428.798	1.917	30	50	IDEA	
C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2C(C)=c3c(c[nH]c3=C)C[C@H]21	100764489	MNDMRWBGBXWMDE-YPAWHYETSA-N	441.620	1.154	30	50	IDEA	in-vitro
N#Cc1cccc2c1CCN2C(=O)Nc1ccc2c(c1)CN([C@@H]1CCC(=O)NC1=O)C2=O	2325901765	WYNBOKFOPSWDSX-LJQANCHMSA-N	429.436	1.914	30	50	IDEA	
N#Cc1cncc(CC(=O)N2CCc3ccccc3[C@H]2CNC(=O)Cc2c[nH]ccc2=O)c1	1875340563	IQVNSGPNSFJXGD-JOCHJYFZSA-N	441.491	1.669	30	50	IDEA	
N#Cc1ccc(O[C@@H]2CCN(C(=O)NC[C@@H]3CCCN(c4nccn5cnnc45)C3)C2)nc1	489794534	VUOOOFCLPCFECO-ZWKOTPCHSA-N	447.503	1.470	30	50	IDEA	
COc1cc(OC)nc(N/C(O)=N/S(=O)(=O)c2ncccc2OCC(F)(F)F)n1	13831539	AIMMSOZBPYFASU-UHFFFAOYSA-N	437.356	1.545	30	50	IDEA	in-vitro
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	253500119	WXAWNCDYPXVODT-HNFXJVHYSA-N	435.517	1.670	30	50	IDEA	biogenic
N#Cc1ccc(O[C@H]2CCN(C(=O)NC[C@H]3CCCN(c4nccn5cnnc45)C3)C2)nc1	489794531	VUOOOFCLPCFECO-MSOLQXFVSA-N	447.503	1.470	30	50	IDEA	
O=C(CCCCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)ON1C(=O)CCC1=O	72400490	IHVODYOQUSEYJJ-UHFFFAOYSA-N	447.488	1.002	30	50	IDEA	in-vitro
CC[C@@H](CO)N1CCN(S(=O)(=O)c2cccc(C(=O)NC3(C#N)CCCC3)c2)CC1	408525304	VJYGBBLJVBRFPE-SFHVURJKSA-N	434.562	1.330	30	50	IDEA	
C#CCCC1(CCNC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)N=N1	2325900469	ZYQFFGMTNURWBT-UHFFFAOYSA-N	449.508	1.374	30	50	IDEA	
N=C(N)N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)[C@@H]1C(=O)Nc1ccc(Cl)cc1	5809148	XYOASSRYGIPEPF-VSTYNWQHSA-N	433.255	1.961	30	50	IDEA	
C[C@H](N=C1NS(=O)(=O)c2ccccc21)C(=O)NCc1cn(C)nc1-c1ccc(C#N)cc1	1875261414	IHDJSHIXWGYNOH-AWEZNQCLSA-N	448.508	1.702	30	50	IDEA	
CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)CC#N)CC2)[C@H]1c1ccc(OC)cc1	240744050	HUFPMVBUKBUYNF-DENIHFKCSA-N	426.517	1.969	30	50	IDEA	
O=C(N1CCOCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)N1CCOCC1	2565271	SOTIGCIQYGKFFP-UHFFFAOYSA-N	428.276	1.245	30	50	IDEA	
C=CCOC(=O)/N=C(\NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)NC(=O)OCC=C	36426149	GVBDFTCLBMDVGM-ZDUSSCGKSA-N	442.469	1.925	30	50	IDEA	
O=C(C[n+]1cc(O)on1)N(CC1CCN(C2Cc3ccccc3C2)CC1)C[C@@H]1CCCO1	19782275	QRDSTDPJOPSCPF-QFIPXVFZSA-O	441.552	1.555	30	50	IDEA	
C#CCCC1(CCNC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)N=N1	2325900099	KRTDEAPSWWSQCM-MRXNPFEDSA-N	432.502	1.693	30	50	IDEA	
C=CCC(O)(CC=C)CNCc1ccc(OC)c(OC[C@H](O)CN2CCN(C)CC2)c1	20166933	MCZFNMMLOKRGJC-OAQYLSRUSA-N	433.593	1.655	30	50	IDEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1	15974681	GUHSSAKFHUPPEL-INIZCTEOSA-N	446.441	1.447	30	50	IDEA	
COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(C)=O)CC3)C(=O)C2)cc1OC	100424861	FEZOWIJKHWGJRO-UHFFFAOYSA-N	429.517	1.357	30	50	IDEA	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(CO[C@H]3CCCNC3)c21	98052574	WONPMIMNXYCXKK-AWEZNQCLSA-N	425.493	1.474	30	50	IDEA	in-vitro
C/C(Cl)=C/Cn1c(N/N=C2/C(=O)Nc3ccccc32)nc2c1c(=O)n(C)c(=O)n2C	5909060	URHLRTGWALYJOL-NTMALXAHSA-N	427.852	1.345	30	50	IDEA	
COc1ccc(S(=O)(=O)N2CCOCC2)cc1N=C(O)Cn1cc(C#N)ccc1=O	328593561	JCTQNDNGVXIFCX-UHFFFAOYSA-N	432.458	1.038	30	50	IDEA	
CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	33673840	YIFUQBXNWARAPN-PEULLPALSA-N	434.884	1.309	30	50	IDEA	
COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)N1CCOCC1	1421106	HKOWBSDDNNUCGS-UHFFFAOYSA-N	445.453	1.569	30	50	IDEA	
COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)NCCNc2ncccc2C#N)c1	109224654	MEKNIYBQJFDNNW-VOTSOKGWSA-N	446.485	1.547	30	50	IDEA	
CC(C)(C)OC(=O)N1CCN(CC(O)=NNc2nnc(-c3ccccc3)s2)C(=O)C1	328592366	FJXKXNWKOFIWPH-UHFFFAOYSA-N	432.506	2.568	30	50	IDEA	
CN1CC[C@@H](NC(=O)CN=C2NS(=O)(=O)c3ccccc32)[C@@H]1c1ccc(F)c(F)c1	1875327750	JOHSNNJJPNCULW-APWZRJJASA-N	434.468	1.565	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCCOCCO)C(=O)[C@@]12C	253412744	RWSXYEFZKRKYSB-QMUTUGEISA-N	431.441	1.167	30	50	IDEA	biogenic
Cc1ccc(Cn2c(N/N=C3/C(=O)Nc4ccccc43)nc3c2c(=O)n(C)c(=O)n3C)cc1	9311095	WZBGMKONTXPXTF-UHFFFAOYSA-N	443.467	1.559	30	50	IDEA	
Cc1nc([C@@H]2CN(C(=O)[C@@H](CC(C)C)/N=C3/NS(=O)(=O)c4ccccc43)CCO2)n[nH]1	742810703	BFJRNBHBBVJSGM-CVEARBPZSA-N	446.533	1.166	30	50	IDEA	
COc1ccc(S(=O)(=O)N2CCN(/C(S)=N\C[C@@H]3CCCO3)CC2)cc1OC	15919260	SAPQORKQAWTZAT-AWEZNQCLSA-N	429.564	1.475	30	50	IDEA	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@H]12	1772820189	JIEVJXRUYDZFTD-HCKQINHJSA-N	448.468	1.945	30	50	IDEA	
CN(C)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(OCC(N)=O)cc1	19999332	JSGVVKXZOQOVBW-SFHVURJKSA-N	429.498	1.752	30	50	IDEA	
Cc1c(C)c(S(=O)(=O)/N=C(/N)NCCC[C@H](N)C(=O)O)c(C)c2c1OC(C)(C)CC2	2526293	USJFAMZEBZRDAJ-HNNXBMFYSA-N	440.566	1.501	30	50	IDEA	
CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2	22828626	UTGCFMMWJDHIBD-HXUWFJFHSA-N	441.488	1.118	30	50	IDEA	
C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cccc(N3C(=O)NC(C)(C)C3=O)c2)c1	225716742	GDYPULBMUNMSFN-UHFFFAOYSA-N	440.481	1.685	30	50	IDEA	
N#CCN1CCC[C@@H](CNC(=O)[C@@H]2CCCC[C@H]2C(=O)NC[C@@H]2CCCN(CC#N)C2)C1	2325713847	WZHFDQYVJBVFPF-FNAHDJPLSA-N	442.608	1.496	30	50	IDEA	
CCn1nc(C(C)C)cc1C(=O)N=[S@@]1(=O)CCCN(C(=O)Cn2cnc(C#N)n2)CC1	2332238405	RJCPWADJFBICNX-WJOKGBTCSA-N	446.537	1.030	30	50	IDEA	
O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1)c1ccc2c(c1)OCO2	6143630	GNNBTWNNNYJMRI-LJQANCHMSA-N	426.425	1.919	30	50	IDEA	
C#CCN(Cc1ccco1)C(=O)COc1ccc(N2CCN(c3ccccn3)CC2)nn1	12004216	FWPUFJHOBRKPGJ-UHFFFAOYSA-N	432.484	1.832	30	50	IDEA	
CC(C)(C)OC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)ON1C(=O)CCC1=O	2560693	UIJBLCAUIANFPJ-HNNXBMFYSA-N	429.429	1.723	30	50	IDEA	in-vitro
C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1cc(OC)cc(OC)c1	11815890	PHPOMPMTKSUIAK-HXUWFJFHSA-N	431.533	1.394	30	50	IDEA	
Cc1nc2nc(=N)[nH]n2c(C)c1CC(=O)N1CSC[C@H]1C(=O)Nc1ccc(C#N)cc1	1875352769	DGVSTGGIWWMKDI-INIZCTEOSA-N	436.501	1.108	30	50	IDEA	
CC(C)OC[C@@H](O)Cn1c(N/N=C\c2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	5313113	BRMQCGTXBOEJLM-RSZRJMOXSA-N	434.884	1.309	30	50	IDEA	
O=C1CC[C@H](N2Cc3c(C#CC4CCN(Cc5cnco5)CC4)cccc3C2=O)C(=O)N1	2325896635	BWZVUZFUXBGFBW-NRFANRHFSA-N	432.480	1.699	30	50	IDEA	
O=[N+]([O-])c1ccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1	2897686	QIDAZPCGULXQRX-JLYHNWEPSA-N	440.464	1.564	30	50	IDEA	
CNS(=O)(=O)c1ccccc1S(=O)(=O)N1CCCN(Cc2ccc(C#N)cc2)CC1	242389622	ZYWXWXPNTNSCOH-UHFFFAOYSA-N	448.570	1.363	30	50	IDEA	
N#Cc1ccnc(C(=O)N2C[C@@H]3C[C@H](C2)CS(=O)(=NC(=O)c2cnc4cccnn24)C3)c1	1875392548	HOMXEBXYMYQBQO-ZTOXUONVSA-N	449.496	1.396	30	50	IDEA	
C#C[C@H](CC)NC(=O)c1cc(S(=O)(=O)NC(=O)[C@@H]2CCCOC2)cc(F)c1Cl	1875342319	KUGQSADEPUVVLB-VXGBXAGGSA-N	430.885	1.852	30	50	IDEA	
C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)NC1=S	15722706	MSZBKRAPNJJVFX-UITAMQMPSA-N	444.250	1.818	30	50	IDEA	
CCCCN/C(=N/CCc1ccc2c(c1)OCCO2)[C@H](C#N)c1nc(N)nc(N(C)C)n1	225503143	WYAVRVWJZLZCFT-INIZCTEOSA-N	438.536	1.929	30	50	IDEA	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=C/C(=N\OCC(=O)O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO	253500120	WXAWNCDYPXVODT-WQDQUHCESA-N	435.517	1.670	30	50	IDEA	biogenic
COc1cccc(/C=N/Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(C)cc2)c1O	5356596	NERMWLYHIHPVEM-FOKLQQMPSA-N	434.456	1.940	30	50	IDEA	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCN	26976815	IBTISPLPBBHVSU-UVOOVGFISA-N	434.452	1.389	30	50	IDEA	investigational
N#Cc1nccnc1N1CC[C@H]2[C@@H]1CC(=O)N2CCn1nc(-c2ccccc2)ccc1=O	1857684660	WYHMTNBAPOVDLA-PMACEKPBSA-N	427.468	1.452	30	50	IDEA	
Cc1nc([C@H]2CN(C(=O)[C@H](CC(C)C)N=C3NS(=O)(=O)c4ccccc43)CCO2)n[nH]1	1875260851	BFJRNBHBBVJSGM-JKSUJKDBSA-N	446.533	1.166	30	50	IDEA	
O=C1Nc2ccccc2[C@H]1C1CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1	1338312355	UQGMWVMIFRBBLO-HXUWFJFHSA-N	438.509	1.700	30	50	IDEA	
C#CCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1	214944041	FYPHHPPMAINYJG-UHFFFAOYSA-N	430.519	1.417	30	50	IDEA	
N#CC1(c2ccccn2)CCN(C(=O)[C@@H]2C[C@H](O)CN2C(=O)Cc2ccccc2F)CC1	1448439260	ZFKNLTRXKWJEFO-ICSRJNTNSA-N	436.487	1.809	30	50	IDEA	
N#Cc1ccc(C(=O)N2CC[C@@H]3C[C@@H](N4CCOCC4)CC[C@@]3(C(=O)NC3CC3)C2)cn1	1857673846	LPORIIZCUCONCJ-UTSGNWPNSA-N	437.544	1.565	30	50	IDEA	
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCNCCO)cc1OC	19848369	TYUNIPZNFRVMCI-HXUWFJFHSA-N	426.469	1.864	30	50	IDEA	
CC(=O)N[C@H]1CCCN(c2cc(C#N)c([N+](=O)[O-])c(N3CCC[C@@H](NC(C)=O)C3)c2)C1	486929912	BCTACNNRLYHATQ-ZWKOTPCHSA-N	428.493	1.676	30	50	IDEA	
C#CCCC1(CCC(=O)N2CCC3(CC2)NC(=O)N(CC(=O)OC(C)(C)C)C3=O)N=N1	2325894650	FXDJPPHCUQJKNO-UHFFFAOYSA-N	431.493	1.597	30	50	IDEA	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)NCc3nc(N)n[nH]3)C(=O)[C@@]12C	253413634	VGUAKSIQOXPFLO-LNYGYFNRSA-N	439.428	1.059	30	50	IDEA	biogenic
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	254477951	BBWKTKLCLZHSJW-OXZADQLBSA-N	436.482	1.915	30	50	IDEA	biogenic,in-vitro
C#Cc1cncc(C(=O)N2CCC[S@@](=O)(=NC(=O)Cc3cccc(OCC)n3)CC2)c1	2332238553	CEMUWPPHKDJSHM-HKBQPEDESA-N	440.525	1.940	30	50	IDEA	
NC(=S)N/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	95099961	CUBWLRUJTSEZTO-MNAFEPAFSA-N	443.401	1.423	30	50	IDEA	
C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2OCC)N=N1	2325900385	WHNZJJDPPAPWTE-UHFFFAOYSA-N	447.561	1.717	30	50	IDEA	
CCN1CCN(c2nc3ncn(C[C@H](O)COc4ccc(C#N)cc4)c(=O)c3s2)CC1	225660178	BETCXMWUUJCEIH-INIZCTEOSA-N	440.529	1.306	30	50	IDEA	
COc1cccc([C@@H]2C[C@H]2NC(=O)C[C@@H]2CN(C(=O)C#CC3CC3)CCS2(=O)=O)c1	952876181	DWYIRQQBQQPHIH-HSALFYBXSA-N	430.526	1.096	30	50	IDEA	
O=[N+]([O-])c1cccc(/C=C/C=N/Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1	2903318	JJPSKWJUDGAJFR-ZFJKUVAFSA-N	440.464	1.564	30	50	IDEA	
COc1ccc(N/C=C2/C(=O)Oc3ccccc3C2=O)cc1-n1nnnc1-n1cccn1	824745431	BQFVIDZFWJAOLK-NTCAYCPXSA-N	429.396	1.954	30	50	IDEA	
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)cc1	13957774	ULIRXRJQTHDGND-INIZCTEOSA-N	446.441	1.447	30	50	IDEA	
N#Cc1cc2cccnc2nc1NCc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2	2325898272	YRAFHGCGOSOVFX-GOSISDBHSA-N	426.436	1.875	30	50	IDEA	
N#Cc1cc(S(=O)(=O)NC(=O)c2cccc(-n3cnnn3)c2)ccc1Br	241738528	QYGXKHOLFKBNQW-UHFFFAOYSA-N	433.247	1.415	30	50	IDEA	
N#C[C@@H]1[C@H](O)[C@H]2C[C@H]1[C@H]1C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]21	247750727	SJMRAOXYVHFHHK-LRZLWHNDSA-N	428.798	1.917	30	50	IDEA	
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccn1	2372193	YSHXBUPBUUKHOT-UHFFFAOYSA-N	430.515	1.904	30	50	IDEA	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)COS(C)(=O)=O	253504106	TZEYKLAAPSZABE-OJXKLFIISA-N	438.542	1.542	30	50	IDEA	
O=C(O)CCCC(=O)NCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21	103686117	DMKXMXNMNXAMOM-REPLKXPHSA-N	438.521	1.557	30	50	IDEA	
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCC(C)(C)N1CCOCC1)C2	23353913	ARKCDVHDDGPPSS-SFHVURJKSA-N	447.649	1.816	30	50	IDEA	
C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)NCCN(C)CCOC)c2)N=N1	2325894860	UGSFQPDHJOHICM-UHFFFAOYSA-N	435.550	1.837	30	50	IDEA	
N#Cc1cccc2c1CCN2C(=O)Nc1ccc2c(c1)CN([C@H]1CCC(=O)NC1=O)C2=O	2325901764	WYNBOKFOPSWDSX-IBGZPJMESA-N	429.436	1.914	30	50	IDEA	
N#Cc1cc(F)ccc1-n1ccc(=NC(=O)NCCS(=O)(=O)Nc2ccccn2)[nH]1	2325729977	SXXPSQHXVBZGFB-UHFFFAOYSA-N	429.437	1.263	30	50	IDEA	
COc1cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2)cc2ccccc12	98044683	VCBSBIGZWZKYIY-MSOLQXFVSA-N	426.521	1.077	30	50	IDEA	
CCCCN1C(=O)C[C@@H](C(=O)N2CCN(C(=O)CC#N)CC2)[C@@H]1c1ccc(OC)cc1	240744051	HUFPMVBUKBUYNF-KNQAVFIVSA-N	426.517	1.969	30	50	IDEA	
CC1(C)CC(=O)C=C(C(=O)N2CCc3nnc(CCNC(=O)C4CCCCC4)n3CC2)O1	12126057	VIKCEZRROKQTED-UHFFFAOYSA-N	443.548	1.554	30	50	IDEA	
CCOC(=O)C1=C(CN2CCN(CCC#N)CC2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2	22828629	UTGCFMMWJDHIBD-FQEVSTJZSA-N	441.488	1.118	30	50	IDEA	
Cc1cc(=O)c(/C(O)=N/[C@H](CO)CN2CCOCC2)nn1-c1cccc(C(F)(F)F)c1	328589792	FGGCLILJYVAKCB-HNNXBMFYSA-N	440.422	1.557	30	50	IDEA	
C=C(C)CN1CCC(NC(=O)[C@@H]2CN(Cc3nc(O)c4ccccc4n3)CCO2)CC1	469299260	WYIAOEUOZVLOLM-FQEVSTJZSA-N	425.533	1.693	30	50	IDEA	
COc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)CC(C)(C)CC3=O)CC2)cc1	100593783	AYBFBSZULDHMML-UHFFFAOYSA-N	442.560	1.683	30	50	IDEA	
N=C(N)N/N=C1\C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1C(=O)Nc1ccc(Cl)cc1	101920956	XYOASSRYGIPEPF-VAWZZMLVSA-N	433.255	1.961	30	50	IDEA	
CC(C)(O)C#Cc1ccc(CN2CC[C@@H](N3CCN(c4ccccn4)CC3)[C@H](O)C2)cc1	14948300	QWTSCZPEMNBKSZ-DNQXCXABSA-N	434.584	1.961	30	50	IDEA	
C=CCOc1c(I)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	2058182	NHLNHUGPIGAULS-UHFFFAOYSA-N	428.182	1.614	30	50	IDEA	
N#Cc1cc(NC(=S)NCc2ccc(S(N)(=O)=O)cc2)ccc1N1CCC(O)CC1	743011008	MISLHJSAFXELRI-UHFFFAOYSA-N	445.570	1.653	30	50	IDEA	
C=CCCC(=O)N1CCN(CCOc2cccc(CN(C)C[C@@H]3CCC(=O)N3)c2)CC1	12212399	AZYIBHFVVHDGSJ-NRFANRHFSA-N	428.577	1.886	30	50	IDEA	
CN(CC(=O)NS(=O)(=O)c1ccc(Br)c(C#N)c1)C(=O)OC(C)(C)C	253424783	KPTPQYFUMKTLID-UHFFFAOYSA-N	432.296	1.993	30	50	IDEA