smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#CCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5500674	QFDYSWLUIKTWIM-TWDGJFCCSA-N	261.234	-3.562	50	40	CAGB	
Cn1c(=O)c2[nH]c(SCC(=O)NN)nc2n(C)c1=O	100453032	WBIHTQVVKNCPEI-UHFFFAOYSA-N	284.301	-1.958	50	40	CAGB	
NNC(=O)CSc1nnc(SCC(=O)NN)s1	2268238	KTKVWJNSXJJGKA-UHFFFAOYSA-N	294.387	-1.298	50	40	CAGB	
CCCCOC[C@H](O)CC(C(=O)NN)C(=O)NN	4610930	HMUCXTINGRVBDW-SSDOTTSWSA-N	262.310	-1.850	50	40	CAGB	
Nc1nonc1C(=O)NNC(=O)c1nonc1N	2191536	PRWULBKHSNROGW-UHFFFAOYSA-N	254.166	-2.308	50	40	CAGB	biogenic
Cn1ccnc1C(=O)NN[C@@H]1CCS(=O)(=O)C1	4002696	FPELPKYNTSGYBE-SSDOTTSWSA-N	258.303	-1.158	50	40	CAGB	
O=C(NCCO)C(=O)N/N=C\c1ccc([N+](=O)[O-])o1	8602864	MNEFTTFQENGXSM-WZUFQYTHSA-N	270.201	-1.254	50	40	CAGB	
CCN(CC)Cc1c(C(=O)NN)nnn1-c1nonc1N	1878899	MPJAZEZILTVHNX-UHFFFAOYSA-N	295.307	-1.322	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccco1	5580926	CYRPQHYTFFXMKE-HEBMHPEJSA-N	288.256	-2.569	50	40	CAGB	
CN(N=O)C(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	3875016	AGRCPNMCOXLKFO-MVIOUDGNSA-N	265.222	-3.048	50	40	CAGB	
CN(N=O)C(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	242390256	AGRCPNMCOXLKFO-JWXFUTCRSA-N	265.222	-3.048	50	40	CAGB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)c1ccncc1	11666710	AHIHJWBPEHLPDU-UHFFFAOYSA-N	291.292	-1.269	50	40	CAGB	
Cc1ncc(CO)c(/C=N/NC(=O)C(N)=O)c1O	3538354	WHJMPFPTZMKKEI-QLKAYGNNSA-N	252.230	-1.477	50	40	CAGB	
O=C1C[C@@]2(C(=O)O1)[C@H]1C(=O)OC(=O)[C@@H]1[C@H]1C=CC=NN12	104166931	ZSVRGRNGEICOOS-BOVONTJDSA-N	276.204	-1.246	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)c1cccnc1	245377147	HBQKBRKBONOBMU-VEOFNUSFSA-N	299.283	-2.884	50	40	CAGB	biogenic,in-vitro
O=C(NNCCO)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411548	QJHNQRUKUKDRKG-DBRKOABJSA-N	254.239	-4.965	50	40	CAGB	
CC(=O)NNC(=S)NC=C1C(=O)NC(=O)NC1=O	5602085	JXSZDLHZACNJPK-UHFFFAOYSA-N	271.258	-2.249	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	5957131	ZWHIVVBRAXOOHL-VOQCIKJUSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
N#CCC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5500671	QFDYSWLUIKTWIM-PSSICEPTSA-N	261.234	-3.562	50	40	CAGB	
CC(C)COC[C@H](O)CC(C(=O)NN)C(=O)NN	2289778	VAUILWVOLPICOX-SSDOTTSWSA-N	262.310	-1.994	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1ccccc1	4039859	VLQAUZQGGFXYIL-VFZGUZRASA-N	298.295	-2.279	50	40	CAGB	biogenic
C/C(Cn1nnc([N+](=O)[O-])n1)=N\NC(=O)CC#N	12362283	KXYUZWDBSWDANU-WEVVVXLNSA-N	252.194	-1.013	50	40	CAGB	
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CI	115389464	LEEXPFSMMOTNIJ-JGWLITMVSA-N	290.053	-1.936	50	40	CAGB	
CO[C@@H]1O[C@H](CNC(=O)N(C)N=O)[C@@H](O)[C@H](O)[C@@H]1O	5158654	OUCIYSAZKJKJOJ-QQGCVABSSA-N	279.249	-2.237	50	40	CAGB	
Cn1cc(S(=O)(=O)N2CCC[C@@H](C(=O)NN)C2)cn1	2731888	DAJDXCITHMISAE-MRVPVSSYSA-N	287.345	-1.189	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@@H]1O	253577531	XECRRMVGQQSQPJ-BXVGODHUSA-N	298.295	-1.546	50	40	CAGB	
NNC(=O)c1nonc1NCNc1nonc1C(=O)NN	3898324	MKAGEOFBOTXPFZ-UHFFFAOYSA-N	298.223	-2.859	50	40	CAGB	
O=C(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	5004783	YLMFJEWCWWMXLD-OMTYNGHISA-N	298.295	-2.162	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4863249	NDZBOZIGMYQDKG-BEDCVPKISA-N	288.256	-2.834	50	40	CAGB	
NC(=O)N/N=C\C(=N\NC(N)=O)[C@H](O)[C@H](O)[C@H](O)CO	108234745	GVIQLIUQGMZZEW-MQSUGGPVSA-N	292.252	-4.260	50	40	CAGB	
CCCCOC[C@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	4610499	ZFXMKUOGZVVUQG-NXEZZACHSA-N	290.364	-1.070	50	40	CAGB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)[nH]1	5758264	XOTUXDQKWDTKSI-JPCMASIJSA-N	262.649	-1.605	50	40	CAGB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2Cl)c(=O)[nH]1	21999995	XOTUXDQKWDTKSI-CCXZUQQUSA-N	262.649	-1.605	50	40	CAGB	
C[C@@H](C(=O)NN)n1cnc2c1c(=O)[nH]c(=O)n2C	494248	VIRKOQOFWPUFQO-BYPYZUCNSA-N	252.234	-2.026	50	40	CAGB	
C[C@H](O)C/C=N/NC(=O)C(=O)N/N=C/C[C@@H](C)O	5641360	KFILWLMGJAVTHF-IFVCWRBISA-N	258.278	-1.268	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O	1437736	PWFXIMBTWDHNQR-PGRGYFNBSA-N	298.295	-1.546	50	40	CAGB	biogenic
CC(=N/NC(N)=O)/C(=N/O)NC(CO)(CO)CO	5369614	BXVZYWYBTOWLBZ-WZUFQYTHSA-N	263.254	-2.876	50	40	CAGB	
NNC(=O)CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	1920296	HVXSTBGTOKGGRL-UHFFFAOYSA-N	274.258	-1.137	50	40	CAGB	
CCn1c(NNC=O)nc2c1c(=O)[nH]c(=O)n2C	12885582	OWOYDCKNQVZSHF-UHFFFAOYSA-N	252.234	-1.484	50	40	CAGB	
Cn1c(=O)c2cc(C(=O)NN)c(N)nc2n(C)c1=O	25173045	MDSBWBVVJFEHCR-UHFFFAOYSA-N	264.245	-2.182	50	40	CAGB	
CC(C)OC[C@@H](O)C[C@H](CCC(=O)NN)C(=O)NN	2267827	SDQOUUBRWSSTRL-IUCAKERBSA-N	276.337	-1.461	50	40	CAGB	
NC(=S)NP(=O)(NC(N)=S)NC(N)=S	104110312	WVTCRTYEKUUHQS-UHFFFAOYSA-N	272.321	-1.406	50	40	CAGB	
NC(=O)COc1ccc(/C=N/NC(=O)CO)cc1	4525713	UPAGWLBKELFQGF-WLRTZDKTSA-N	251.242	-1.007	50	40	CAGB	
CN(N=O)C(=O)N[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	16162982	AGRCPNMCOXLKFO-BWBBJGPYSA-N	265.222	-3.048	50	40	CAGB	
CN(N=O)C(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	3875015	AGRCPNMCOXLKFO-BNHYGAARSA-N	265.222	-3.048	50	40	CAGB	
O=C(c1cc(B(O)O)cc([N+](=O)[O-])c1)[C@@H]1CNCCO1	584578033	DOWGQWOXZLXCCL-JTQLQIEISA-N	280.045	-1.554	50	40	CAGB	
O[C@@H](Cl)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)Cl	4831532	AAIKUGYQPOPADO-UZAAGFTCSA-N	251.062	-2.456	50	40	CAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4416419	BOJPTTLENHUOHV-DBIOUOCHSA-N	286.284	-2.434	50	40	CAGB	
CC(C)OC[C@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	2267824	SDQOUUBRWSSTRL-RKDXNWHRSA-N	276.337	-1.461	50	40	CAGB	
CCCCOC[C@@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	4610500	ZFXMKUOGZVVUQG-ZJUUUORDSA-N	290.364	-1.070	50	40	CAGB	
COc1cccc(C(=O)NN[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	3101427	IICZVACQCLOELP-NOHGZBONSA-N	298.295	-1.631	50	40	CAGB	
O=C(N/N=C/c1cccnc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6512825	GECIZUJFLONPBS-QKDCSUOFSA-N	299.283	-3.032	50	40	CAGB	
O=C1NC(=O)C(=CNNC(=O)c2cccnc2)C(=O)N1	10131058	OTOKWLFYTNZKJQ-UHFFFAOYSA-N	275.224	-1.434	50	40	CAGB	
CCOC(=O)CNNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411540	FCYHQZNGAWGWNP-YYNOVJQHSA-N	296.276	-4.394	50	40	CAGB	
N/N=C1/c2ccccc2S(=O)(=O)N1CC(=O)NN	95470264	IILKSNRWNWITRS-LCYFTJDESA-N	269.286	-1.699	50	40	CAGB	
Cn1c(=O)c2ncn(CC(=O)NN)c2n(C)c1=O	83467	YMBXTQVHEPOLTR-UHFFFAOYSA-N	252.234	-2.576	50	40	CAGB	biogenic
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccco1	16430110	CYRPQHYTFFXMKE-CBCODGJGSA-N	288.256	-2.569	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1	13540002	OQAVOTYRCZUZIX-KIIZIITHSA-N	299.283	-2.767	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CCl)[C@@H](O)[C@H]1O	4086020	YIAFNILTVCXJKT-HGOUYRHRSA-N	286.675	-1.022	50	40	CAGB	
CCOC(=O)CNNC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411546	FCYHQZNGAWGWNP-ZLNHGNLKSA-N	296.276	-4.394	50	40	CAGB	
N#CCC(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4538691	UUBKBVYLJKSEEO-DJUNWQNCSA-N	275.217	-3.470	50	40	CAGB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=N/NC(=O)[C@@H]1CCCN1	5091276	NJMQVPFJWTYZTF-XEPABTDDSA-N	265.273	-1.426	50	40	CAGB	
Nc1ccc(C(=O)NN[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1	250244627	JRFHYOXVIIDVSB-FYLLDIAZSA-N	283.284	-2.058	50	40	CAGB	
Cn1c2c(c(=O)n(C)c1=O)C(C#N)(C#N)C(C#N)=C(N)O2	2383834	ATZOFTHLRPOJKB-UHFFFAOYSA-N	284.235	-1.545	50	40	CAGB	
C/C(CC(=O)NNC(=O)CC#N)=N\NC(=O)CC#N	100926762	WFCVQVHJBQVUGI-NTUHNPAUSA-N	264.245	-1.157	50	40	CAGB	
O=C(N/N=C/c1cccnc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6512827	GECIZUJFLONPBS-AYLNMWKRSA-N	299.283	-3.032	50	40	CAGB	
CCC(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)N(C)C	217387676	ZBVSIYAVKJWEKN-HTQZYQBOSA-N	250.320	-1.141	50	40	CAGB	
NNC(=O)[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])C(=O)NN	223064267	RICHNTPCOHFVQE-LWMBPPNESA-N	268.142	-3.880	50	40	CAGB	
CCOC1=C(C#N)C(=O)N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O1	5663934	PQKNNVVOSRAPLW-PYHGXSLLSA-N	270.241	-1.649	50	40	CAGB	
CN(N=O)C(=O)N[C@H]1[C@@H](O)OC(CO)=C(O)[C@@H]1O	1560411804	ATJUXHKNPWKOCY-QXRNQMCJSA-N	263.206	-1.851	50	40	CAGB	
OB(O)c1ccccc1C#Cc1ccccc1B(O)O	195514714	DSKIOYIXIRNDJS-UHFFFAOYSA-N	265.870	-1.554	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccccc2O)[C@H](O)[C@H](O)[C@H]1O	253577533	XECRRMVGQQSQPJ-PGRGYFNBSA-N	298.295	-1.546	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	35851915	OQAVOTYRCZUZIX-DKFAHBDSSA-N	299.283	-2.767	50	40	CAGB	
O[C@H]1O[C@@H](CI)[C@H](O)[C@H](O)[C@H]1O	584578886	HOPLQCPVSBDZRN-XKTQNOIPSA-N	290.053	-1.779	50	40	CAGB	
O=C(NN=C1NC(=O)C([N+](=O)[O-])C(=O)N1)c1ccccn1	1954662	OVQABDMZUPFLNA-UHFFFAOYSA-N	292.211	-2.026	50	40	CAGB	
NNC(=O)CNS(=O)(=O)c1cccc2nsnc12	2170110	DLLYSGSUPSUOPT-UHFFFAOYSA-N	287.326	-1.041	50	40	CAGB	
NNC(=O)CCCCCNc1n[nH]c(=O)[nH]c1=O	1747397	OQAHAZXQPGKLDT-UHFFFAOYSA-N	256.266	-1.580	50	40	CAGB	
O=C(CCl)N(CCO)[C@@H]1CS(=O)(=O)C[C@H]1O	40177647	ZUBKHFVOUGPJLC-RNFRBKRXSA-N	271.722	-1.796	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O)c1cccnc1	253563158	FCOKRFHKWBSVEV-PKIKSRDPSA-N	269.257	-2.245	50	40	CAGB	
COc1ccc(C(=O)NNC(=O)C(=O)NCCO)cc1	4838917	QTKSYPLYNKQNOG-UHFFFAOYSA-N	281.268	-1.435	50	40	CAGB	
CN(C)S(=O)(=O)NCC(=O)N/N=C\c1cccnc1	30731510	PBXPKZKBYWIXAL-GHXNOFRVSA-N	285.329	-1.072	50	40	CAGB	
NC(=O)N/N=C/C(=N\NC(N)=O)[C@H](O)[C@H](O)[C@H](O)CO	108234753	GVIQLIUQGMZZEW-WNGCOMLPSA-N	292.252	-4.260	50	40	CAGB	
O=CN(N[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217408813	OTJITHKOLNTJLJ-DTWKUNHWSA-N	296.370	-1.676	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	254856582	ZWHIVVBRAXOOHL-IBISWUOJSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
NNC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@@H]1CCC(=O)N1	4597050	NMRPRPYIYWDZMQ-YUMQZZPRSA-N	280.288	-2.295	50	40	CAGB	
CNNC(=O)C(=O)NNS(=O)(=O)c1ccccc1	5017657	CIMJCBPWUZRBSR-UHFFFAOYSA-N	272.286	-1.753	50	40	CAGB	
COc1ccc(C(=O)N[C@@H](CO)C(=O)NN)cc1	32579471	FIMIUGAHRYVYSW-VIFPVBQESA-N	253.258	-1.224	50	40	CAGB	
O=CN(N[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217408744	OTJITHKOLNTJLJ-RKDXNWHRSA-N	296.370	-1.676	50	40	CAGB	
NCC(=O)N[C@H](CSSC[C@@H](N)C(=O)O)C(=O)O	1742288	HLYHQXXEXCEMQD-RFZPGFLSSA-N	297.358	-1.692	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	5124900	ITMFEGUZHKHAGY-ZXVYDBTHSA-N	279.249	-2.237	50	40	CAGB	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)c1cccnc1	4018078	FCOKRFHKWBSVEV-SJQPAMGKSA-N	269.257	-2.245	50	40	CAGB	
O=S1(=O)C[C@@H](Cl)[C@H](NC(=S)NCCO)C1	12175523	YAQAEBYLLXRADS-PHDIDXHHSA-N	272.779	-1.153	50	40	CAGB	
NNC(=O)C(CC(C(=O)NN)C(=O)NN)C(=O)NN	100467582	HRMKYDUBDWPOFI-UHFFFAOYSA-N	276.257	-5.432	50	40	CAGB	
NC(=O)N/N=C(/C=N/NC(N)=O)[C@H](O)[C@H](O)[C@H](O)CO	108234750	GVIQLIUQGMZZEW-SFSZVKOCSA-N	292.252	-4.260	50	40	CAGB	
O=C(NNS(=O)(=O)c1ccccc1)[C@@H]1COCCN1	217456270	TVHLASNJMNEWNO-JTQLQIEISA-N	285.325	-1.016	50	40	CAGB	
CN(C)c1nc(OCC(=O)NN)nc(N2CCOCC2)n1	26580433	IYMSNRKUOZZDTN-UHFFFAOYSA-N	297.319	-1.857	50	40	CAGB	
O=C[C@@H](NC(=O)N(CCF)N=O)[C@H](O)[C@H](O)[C@H](O)CO	5458932	KMIMPNHHYCZPHJ-OOJXKGFFSA-N	297.239	-2.709	50	40	CAGB	
O=C(Cc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccccc1O	19790026	YZOUGHWZRRZIAN-AWNIVKPZSA-N	289.251	-1.143	50	40	CAGB	
N#CCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	17260950	QFDYSWLUIKTWIM-DGRNYTETSA-N	261.234	-3.562	50	40	CAGB	
CC(=O)OC1[C@@H](OC(C)=O)C(=O)OC(=O)[C@@H]1OC(C)=O	104197455	XRSKIWDHLIEQOX-RKDXNWHRSA-N	288.208	-1.135	50	40	CAGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1cccnc1	55934	CTWYAJWZKGJVMJ-VGOFMYFVSA-N	288.267	-1.064	50	40	CAGB	
O=C1C[C@]2(C(=O)O1)[C@@H]1C(=O)OC(=O)[C@@H]1[C@H]1C=CC=NN12	104166949	ZSVRGRNGEICOOS-GVYNHYCVSA-N	276.204	-1.246	50	40	CAGB	
O=C(N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	5004784	YLMFJEWCWWMXLD-FDGAGFFUSA-N	298.295	-2.162	50	40	CAGB	
NNC(=O)COc1ccccc1OCC(=O)NN	1462242	NPYQEVAQBVPNSE-UHFFFAOYSA-N	254.246	-1.576	50	40	CAGB	
NNC(=O)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1	2536991	ZXQOECPLXQRMFZ-UHFFFAOYSA-N	252.194	-1.508	50	40	CAGB	
CC(=O)/C=N\NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411590	TYOYLMINGGGHEJ-DSOYSIFNSA-N	264.234	-3.887	50	40	CAGB	
CN(CCCl)C[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4801881	FBHYQSFRJUARLB-ZTKNNBQKSA-N	255.698	-2.043	50	40	CAGB	
O=c1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)c(=O)[nH]1	5758262	XOTUXDQKWDTKSI-IHBLQFBFSA-N	262.649	-1.605	50	40	CAGB	
NNC(=O)[C@@H](Cc1ccn[nH]1)NC(=O)[C@@H]1CCC(=O)N1	4597051	NMRPRPYIYWDZMQ-JGVFFNPUSA-N	280.288	-2.295	50	40	CAGB	
Cc1nonc1C(=O)NNC(=N)c1nonc1N	2588666	PPJUXEKNHKUWQD-UHFFFAOYSA-N	252.194	-1.397	50	40	CAGB	
O[C@H]1O[C@@H](CI)[C@H](O)[C@H](O)[C@@H]1O	584578884	HOPLQCPVSBDZRN-RUTHBDMASA-N	290.053	-1.779	50	40	CAGB	
NNC(=O)NP(=O)(NC(=O)NN)NC(=O)NN	104080868	SIAAKBMRNYIHJY-UHFFFAOYSA-N	269.162	-3.387	50	40	CAGB	
NNC(=O)[C@@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1	72190878	CBQMNSLPQAOOHS-MRVPVSSYSA-N	268.229	-1.325	50	40	CAGB	
CCC(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1	8828915	UQUZPZXXVDAFJG-UHFFFAOYSA-N	293.283	-1.221	50	40	CAGB	
O=S1(=O)C[C@H](Cl)[C@H](NC(=S)NCCO)C1	12175516	YAQAEBYLLXRADS-NTSWFWBYSA-N	272.779	-1.153	50	40	CAGB	
NNC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	4430488	BZVFWODOSCEYTH-HFXAWCPLSA-N	273.249	-3.320	50	40	CAGB	
CC(=O)N[C@@H]1CCC[C@H](CC(C(=O)NN)C(=O)NN)C1	1679088	JDBLKVXTHQPSSH-DTWKUNHWSA-N	285.348	-1.333	50	40	CAGB	
NCC(=O)N/N=C1/c2cccc(C(=O)O)c2N[C@H]1O	13403796	HUALFLGDSMBJMZ-QNKACBJSSA-N	264.241	-1.092	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccco1	5580895	CYRPQHYTFFXMKE-NQYHMSQCSA-N	288.256	-2.569	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccncc2)[C@H](O)[C@@H](O)[C@H]1O	141692990	PHGDMDPCAKZNGO-CEAFUOJOSA-N	283.284	-1.857	50	40	CAGB	
CCOC(=O)CC(=O)C(=O)NN=C1NCCCN1	1645666	RLOKRMNFILNMNQ-UHFFFAOYSA-N	256.262	-1.521	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccncc2)[C@H](O)[C@H](O)[C@H]1O	3101428	PHGDMDPCAKZNGO-QBQUVBPISA-N	283.284	-1.857	50	40	CAGB	
O=C(NCCCl)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4532666	NJVHHCAFWAZGFB-TXXZRHAASA-N	284.696	-2.676	50	40	CAGB	
NNC(=O)[C@H](Cc1ccn[nH]1)NC(=O)[C@H]1CCC(=O)N1	4597052	NMRPRPYIYWDZMQ-SFYZADRCSA-N	280.288	-2.295	50	40	CAGB	
C[N+](C)(C)CC(=O)NNC1=c2ccccc2=N[C@@H]1O	6519598	NIABHNHQHVUTPV-CYBMUJFWSA-O	263.321	-1.927	50	40	CAGB	
CC[C@@H]1[C@](C)(O)NC(=O)[C@]12C(=O)NC(N)=C2C#N	100253186	FRHBXASFXOPUMH-DADVEIPYSA-N	250.258	-1.339	50	40	CAGB	
O=C(CCl)N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	40177688	XDWOTLVHABDHNW-IUCAKERBSA-N	296.776	-1.161	50	40	CAGB	
CCCCOC[C@@H](O)C[C@H](CCC(=O)NN)C(=O)NN	4610502	ZFXMKUOGZVVUQG-UWVGGRQHSA-N	290.364	-1.070	50	40	CAGB	
Nc1nc(N)nc(NCCSS(=O)(=O)O)n1	5371939	QTOGKCVTRMBNMP-UHFFFAOYSA-N	266.308	-1.016	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O)c1cccnc1	245377146	HBQKBRKBONOBMU-UWKFXHKCSA-N	299.283	-2.884	50	40	CAGB	biogenic,in-vitro
CC(C)CCOC[C@@H](O)CC(C(=O)NN)C(=O)NN	2267742	CWQRXHUUCJNIGV-QMMMGPOBSA-N	276.337	-1.604	50	40	CAGB	
Cn1c(=O)c2c(ncn2CCC(=O)NN)n(C)c1=O	367053	KBKNBRSGZZTTJU-UHFFFAOYSA-N	266.261	-2.186	50	40	CAGB	biogenic
CC(=O)N[C@H]1CCC[C@@H](CC(C(=O)NN)C(=O)NN)C1	4705887	JDBLKVXTHQPSSH-BDAKNGLRSA-N	285.348	-1.333	50	40	CAGB	
NC(=O)C[C@H](SS[C@@H](CC(N)=O)C(N)=O)C(N)=O	22058226	ZBAKPBHBYUHDHB-IMJSIDKUSA-N	294.358	-2.174	50	40	CAGB	in-vitro
O=C(NNCc1ccccc1)[C@H](O)[C@H](O)[C@H](O)CO	5063189	RDYPBOROVFITQX-GMTAPVOTSA-N	270.285	-2.118	50	40	CAGB	
C[C@H]1O[C@@H](NNC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	5356296	PHGDMDPCAKZNGO-PHXRMZQKSA-N	283.284	-1.857	50	40	CAGB	
O=C(NCCCl)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	4532665	NJVHHCAFWAZGFB-WCMLQCRESA-N	284.696	-2.676	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	4018057	ZLFSQPGPNXCPPK-GDYUOJBZSA-N	284.268	-1.817	50	40	CAGB	
NC(=O)[C@H]1C(=O)NC(=O)/C1=N\NC(=O)c1ccncc1	102308395	NVULSRRPMCKMFP-RVWPSRHISA-N	275.224	-2.075	50	40	CAGB	
CC(=O)[C@H]1[C@](C)(O)[C@H]2C(=O)OC(=O)C2=C2CC(=O)O[C@@]21O	100059701	MXHXGNZUVJIBGO-DTVLGXAZSA-N	296.231	-1.412	50	40	CAGB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)c1cccnc1	40476912	QHTBRHCKLVRWAP-UHFFFAOYSA-N	291.292	-1.269	50	40	CAGB	
CC(=O)[C@@H]1[C@](C)(O)[C@H]2C(=O)OC(=O)C2=C2CC(=O)O[C@@]21O	100059697	MXHXGNZUVJIBGO-RQSQLSILSA-N	296.231	-1.412	50	40	CAGB	
CC(=O)OC1[C@H](OC(C)=O)C(=O)OC(=O)[C@@H]1OC(C)=O	104197451	XRSKIWDHLIEQOX-CBLAIPOGSA-N	288.208	-1.135	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4863248	NDZBOZIGMYQDKG-GNOWOAPESA-N	288.256	-2.834	50	40	CAGB	
O=C(N/N=C\c1cccnc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	31740664	GECIZUJFLONPBS-SYZKNQKQSA-N	299.283	-3.032	50	40	CAGB	
NNC(=O)C(=O)Nc1ccc(S(N)(=O)=O)cc1	3196228	PNGHMXKQACFFJL-UHFFFAOYSA-N	258.259	-1.738	50	40	CAGB	
O=C(C[C@H]1SC(=O)NC1=O)NNC(=O)Cn1cncn1	32597853	DECUTGZCPOXXFM-RXMQYKEDSA-N	298.284	-1.833	50	40	CAGB	
C[C@H]1O[C@@H](NNC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@H]1O	5356194	PHGDMDPCAKZNGO-NQRJQWJPSA-N	283.284	-1.857	50	40	CAGB	
Cc1c(C(=O)NN)sc2c1C(=O)NNS2(=O)=O	3327354	HUXNNECBKVFIDM-UHFFFAOYSA-N	276.299	-1.403	50	40	CAGB	
CC(=O)OC1[C@H](OC(C)=O)C(=O)OC(=O)[C@H]1OC(C)=O	104197459	XRSKIWDHLIEQOX-IUCAKERBSA-N	288.208	-1.135	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	254856584	ZWHIVVBRAXOOHL-IECVIRLLSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
CN(CCCl)C[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4801882	FBHYQSFRJUARLB-VCQFTWBDSA-N	255.698	-2.043	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccccc2O)[C@H](O)[C@@H](O)[C@H]1O	253577530	XECRRMVGQQSQPJ-BIZMUJKRSA-N	298.295	-1.546	50	40	CAGB	
COc1cccc(C(=O)NN[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1	245377176	IICZVACQCLOELP-LSCVPOLPSA-N	298.295	-1.631	50	40	CAGB	
CN1C(=O)[C@@H]2N=C(SCC(=O)NN)N[C@@H]2N(C)C1=O	16189017	DBGDARDPRZMVNA-PHDIDXHHSA-N	286.317	-2.113	50	40	CAGB	
NNC(=O)c1ccc2c(c1)S(=O)(=O)NNC2=O	3296689	AQSVGJPEGVGKBF-UHFFFAOYSA-N	256.243	-1.773	50	40	CAGB	
O=C(NNc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4416420	BOJPTTLENHUOHV-CHWFTXMASA-N	286.284	-2.434	50	40	CAGB	
N#CC1=C(N)Oc2[nH]c(=O)[nH]c(=O)c2C1(C#N)C#N	2383833	BIDNICHEDZNABG-UHFFFAOYSA-N	256.181	-1.566	50	40	CAGB	
CO[S@@](=O)OCC(=O)C(=O)COO[S@@](C)=O	104045231	OLOBSLDVFWPWPQ-CVEARBPZSA-N	274.272	-1.392	50	40	CAGB	
NNC(=O)c1nc(CC(=O)N2CCOCC2)no1	78404323	WUCIXZYCKQQJJW-UHFFFAOYSA-N	255.234	-1.926	50	40	CAGB	
O=C(NCCCl)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4532664	NJVHHCAFWAZGFB-RLMOJYMMSA-N	284.696	-2.676	50	40	CAGB	
O=C(NNCCO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411550	QJHNQRUKUKDRKG-GBNDHIKLSA-N	254.239	-4.965	50	40	CAGB	
CCOC(=O)CN/N=C(\N)CSS(=O)(=O)O	5574771	VSBXAQRHALVNDG-UHFFFAOYSA-N	271.320	-1.053	50	40	CAGB	
CC(=O)/C=N/NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104188141	TYOYLMINGGGHEJ-LXRLSTQVSA-N	264.234	-3.887	50	40	CAGB	
O=C(N/N=C\c1cccnc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104188132	GECIZUJFLONPBS-WCJAXJLESA-N	299.283	-3.032	50	40	CAGB	
NC(=O)[C@H]1CCCN1C(=O)c1ccc(B(O)O)cc1	203862217	ACBHRLLUEGHBHX-SNVBAGLBSA-N	262.074	-1.544	50	40	CAGB	
NNC(=O)CC[C@@H](NC(=O)c1ccc(N)cc1)C(=O)NN	1921541	DMYFWOFIEYKPJN-SECBINFHSA-N	294.315	-1.873	50	40	CAGB	
Cc1ccc(C(=O)NN=C2C(=O)NC(=O)NC2=O)cn1	3033300	DVVMCBBCGSMFGA-UHFFFAOYSA-N	275.224	-1.158	50	40	CAGB	
NC(=O)N/N=C(/C=N/NC(N)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	97972109	GVIQLIUQGMZZEW-XFVZCIOTSA-N	292.252	-4.260	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	13778299	NDZBOZIGMYQDKG-LINMJUHRSA-N	288.256	-2.834	50	40	CAGB	
Nc1ccn([C@@H]2O[C@@H](CCl)[C@@H](O)[C@@H]2O)c(=O)n1	3871109	BPGIZMWGUQVFSE-VXUIKNBNSA-N	261.665	-1.317	50	40	CAGB	
O=C1NC(=S)NC(=O)C1=CNNC(=O)c1ccco1	12173517	MSDGWTBIASIVCF-UHFFFAOYSA-N	280.265	-1.071	50	40	CAGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@@H](CO)[C@@H](O)[C@H]1O	62725306	WOOPLNBBEKGAOH-ABRLLLAPSA-N	262.287	-1.967	50	40	CAGB	
N/C(=N\[N+](=O)[O-])NNC(=O)C(=O)NN=C1CCCCC1	16137748	QUGYZMTVMORIAU-UHFFFAOYSA-N	285.264	-1.450	50	40	CAGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccncc1	56068	KOMCFNBEPKFBKY-LHHJGKSTSA-N	289.255	-1.585	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1Br	5810362	NZTHEWLNMKBFDI-XUVCUMPTSA-N	257.080	-1.165	50	40	CAGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@H](CO)[C@H](O)[C@H]1O	216307586	WOOPLNBBEKGAOH-DFTQBPQZSA-N	262.287	-1.967	50	40	CAGB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CC(=O)NN	13301037	LMZDQFPUXHCOQN-UHFFFAOYSA-N	268.237	-3.301	50	40	CAGB	
O=C(CCl)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1	40177694	PTRGXNFAHWULET-DTWKUNHWSA-N	296.776	-1.473	50	40	CAGB	
C[Si](C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	196692154	HCWAILZFCRLWPS-SYHAXYEDSA-N	252.339	-1.362	50	40	CAGB	
CC(=O)N[C@@H]1[C@H](N=C=S)O[C@H](CO)[C@H](O)[C@@H]1O	242701866	WOOPLNBBEKGAOH-QMGXLNLGSA-N	262.287	-1.967	50	40	CAGB	
NC(=O)N/N=C\C(=N\NC(N)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	97972108	GVIQLIUQGMZZEW-YIZZXVENSA-N	292.252	-4.260	50	40	CAGB	
NNC(=O)Cn1c(=O)n(CC(=O)NN)c2ccccc21	1052452	PJESULAIUNHGRM-UHFFFAOYSA-N	278.272	-2.217	50	40	CAGB	
NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	3064421	ZNCVCDONTDKDNY-JGVFFNPUSA-N	280.288	-2.295	50	40	CAGB	
O=C(CCl)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1	40177693	PTRGXNFAHWULET-RKDXNWHRSA-N	296.776	-1.473	50	40	CAGB	
O=C(CN1CCOCC1)N/N=C/c1c(O)[nH]c(=O)[nH]c1=O	6021954	XMPNYXVFZXIFEI-LFYBBSHMSA-N	297.271	-2.449	50	40	CAGB	
CCOC(=O)C(=O)NNc1cc(=O)n(C)c(=O)n1C	1698484	NIWIRFBVPKKUNI-UHFFFAOYSA-N	270.245	-1.910	50	40	CAGB	
O=C1C[C@@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O1	100494146	VHPPSOMJSYXHSN-VKHMYHEASA-N	263.118	-1.050	50	40	CAGB	
O=C1NC(=O)C(=NNC(=O)[C@@H](O)c2ccccc2)C(=O)N1	3033896	DTXWJUHTUPQLJL-QMMMGPOBSA-N	290.235	-1.442	50	40	CAGB	
Cc1nn(C)cc1/C=N/NC(=O)Cn1nnnc1N	13552055	TYIGFSCAEOAFKU-QDEBKDIKSA-N	263.265	-1.552	50	40	CAGB	
C/C(CCn1[nH]c(=O)ccc1=O)=N\NC(=O)C(=O)NN	16953496	VLHZSTKQVNSWNF-AWNIVKPZSA-N	282.260	-2.591	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccco1	16430113	CYRPQHYTFFXMKE-VKQNDBRQSA-N	288.256	-2.569	50	40	CAGB	
NCC(=O)N[C@@H](CSSC[C@@H](N)C(=O)O)C(=O)O	1742282	HLYHQXXEXCEMQD-UHNVWZDZSA-N	297.358	-1.692	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O	5387414	YIAFNILTVCXJKT-KQYNXXCUSA-N	286.675	-1.022	50	40	CAGB	
O=C(NNc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4416422	BOJPTTLENHUOHV-ZNSHCXBVSA-N	286.284	-2.434	50	40	CAGB	
NC(=O)C[C@@H](SS[C@H](CC(N)=O)C(N)=O)C(N)=O	22058230	ZBAKPBHBYUHDHB-QWWZWVQMSA-N	294.358	-2.174	50	40	CAGB	in-vitro
C/C(=N/NC(=O)C(N)=O)c1c(O)cc(C)oc1=O	104273660	ZNZGPECDPJDWJN-XGICHPGQSA-N	253.214	-1.021	50	40	CAGB	
CCOc1nc(N2CCOCC2)nc(N(N)C(N)=O)n1	1446087	VWQBOEQHLMZJMC-UHFFFAOYSA-N	283.292	-1.134	50	40	CAGB	
NNC(=O)CC[C@H](NC(=O)c1ccc(N)cc1)C(=O)NN	1921539	DMYFWOFIEYKPJN-VIFPVBQESA-N	294.315	-1.873	50	40	CAGB	
NNC(=O)c1nnn(-c2nonc2N)c1CN1CCCC1	2380004	ZDRNFFIQCCSJHM-UHFFFAOYSA-N	293.291	-1.568	50	40	CAGB	
CN1C(=O)[C@H]2N=C(SCC(=O)NN)N[C@@H]2N(C)C1=O	16189013	DBGDARDPRZMVNA-NTSWFWBYSA-N	286.317	-2.113	50	40	CAGB	
O=C(CN1CCS(=O)(=O)CC1)NNC(=O)C1CC1	63110725	BKGQSGRWFYJSDQ-UHFFFAOYSA-N	275.330	-1.726	50	40	CAGB	
O=C1NC(=O)[C@@H](CSSC[C@H]2NC(=O)NC2=O)N1	1596728	UIYAHRZHPCKKEF-QWWZWVQMSA-N	290.326	-1.216	50	40	CAGB	
Nc1nnn(CC(=O)N/N=C/c2ccc(O)cc2O)n1	2320720	QCMUWCGAVHHUHM-UUILKARUSA-N	277.244	-1.183	50	40	CAGB	
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@@H](CO)[C@@H](O)[C@H]1O	62725308	WOOPLNBBEKGAOH-PQFOHKHZSA-N	262.287	-1.967	50	40	CAGB	
C[N+](C)(C)CC(=O)NNC1=c2ccccc2=N[C@H]1O	6519599	NIABHNHQHVUTPV-ZDUSSCGKSA-O	263.321	-1.927	50	40	CAGB	
COc1cccc(C(=O)NN[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1	4117856	IICZVACQCLOELP-SRRSOLGSSA-N	298.295	-1.631	50	40	CAGB	
O=C(COc1ccccc1)NN=C1C(=O)NC(=O)NC1=O	4132884	PGRANEQZRSNZAK-UHFFFAOYSA-N	290.235	-1.096	50	40	CAGB	
N=C(N)NNC(=O)Cn1nnc(-c2ccccc2)n1	6927907	ZZAPXQOMSWSEAO-UHFFFAOYSA-N	260.261	-1.146	50	40	CAGB	
NNC(=O)c1cc(C(=O)NN)cc(C(=O)NN)c1	85848799	MNBHRGAIQJFCIO-UHFFFAOYSA-N	252.234	-2.503	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	245297196	PWFXIMBTWDHNQR-BXVGODHUSA-N	298.295	-1.546	50	40	CAGB	biogenic
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@H](CO)[C@H](O)[C@H]1O	216307634	WOOPLNBBEKGAOH-QVWMKHDWSA-N	262.287	-1.967	50	40	CAGB	
O=C(CCl)N(CCO)[C@H]1CS(=O)(=O)C[C@@H]1O	40177648	ZUBKHFVOUGPJLC-BQBZGAKWSA-N	271.722	-1.796	50	40	CAGB	
CC(C)OC[C@@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	2267825	SDQOUUBRWSSTRL-BDAKNGLRSA-N	276.337	-1.461	50	40	CAGB	
COc1cccc(C(=O)NN[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1	245377177	IICZVACQCLOELP-MPPDQPJWSA-N	298.295	-1.631	50	40	CAGB	
O=C(NCCCl)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5409612	YBYFQSAHUUYCLB-SHGPDSBTSA-N	284.696	-2.676	50	40	CAGB	
O=C(Cc1nnc(=O)[nH]c1O)N/N=C/c1cccnc1	56021	LIMAWZKXVTUZDV-AWNIVKPZSA-N	274.240	-1.042	50	40	CAGB	
NNC(=O)CNC(=O)CNS(=O)(=O)c1ccccc1	3061443	ZWXBSVIDYIWCGN-UHFFFAOYSA-N	286.313	-1.929	50	40	CAGB	
CO[S@](=O)OCC(=O)C(=O)COO[S@](C)=O	104045227	OLOBSLDVFWPWPQ-JKSUJKDBSA-N	274.272	-1.392	50	40	CAGB	
O=C(NCCCl)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1767482	YBYFQSAHUUYCLB-FMGWEMOISA-N	284.696	-2.676	50	40	CAGB	
N#CCC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	33838993	UUBKBVYLJKSEEO-IUBRJDSHSA-N	275.217	-3.470	50	40	CAGB	
O=C(Cc1nnc(=O)[nH]c1O)N/N=C/c1ccccn1	56064	HBJMJIIYYLEAKA-AWNIVKPZSA-N	274.240	-1.042	50	40	CAGB	
O=C(CCl)N(C[C@H](O)CO)[C@H]1CCS(=O)(=O)C1	217384703	CFZOILCUDNOJFP-YUMQZZPRSA-N	285.749	-1.406	50	40	CAGB	
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)[nH]1	17174176	XOTUXDQKWDTKSI-PXBUCIJWSA-N	262.649	-1.605	50	40	CAGB	
O=S1(=O)C[C@@H](Cl)[C@@H](NC(=S)NCCO)C1	12175526	YAQAEBYLLXRADS-RITPCOANSA-N	272.779	-1.153	50	40	CAGB	
C/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@H](C)C=2C(N)=O	5382407	KBZAHNOKXBSYIG-DXZPXGSASA-N	276.321	-1.353	50	40	CAGB	
NNC(=O)CS(=O)(=O)CS(=O)(=O)CC(=O)NN	8637067	NNTQITJYLYFJRV-UHFFFAOYSA-N	288.307	-4.247	50	40	CAGB	
Nc1nccnc1C(=O)NNC(=O)C(=O)NC1CC1	22276256	CYUOWMJASMQGRB-UHFFFAOYSA-N	264.245	-1.902	50	40	CAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cccnc1	4838312	HBQKBRKBONOBMU-PORUNHMFSA-N	299.283	-2.884	50	40	CAGB	
O[C@@H](Cl)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)Cl	104263757	AAIKUGYQPOPADO-LKPKBOIGSA-N	251.062	-2.456	50	40	CAGB	
C[C@@H]1O[C@@H](NNC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@@H]1O	5359265	PHGDMDPCAKZNGO-IPNILRMZSA-N	283.284	-1.857	50	40	CAGB	
Cc1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)c(=O)nc1N	5663917	JSBQRDVDHNVCED-SZACMFPPSA-N	275.692	-1.008	50	40	CAGB	
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC(=O)NN	9060293	WUHUEJUFIVCFRX-UHFFFAOYSA-N	291.271	-2.026	50	40	CAGB	
O=C(CCl)N(C[C@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217384556	CFZOILCUDNOJFP-SFYZADRCSA-N	285.749	-1.406	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	227027490	ZWHIVVBRAXOOHL-PFCGLBSHSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@H](CO)[C@H](O)[C@@H]1O	216307493	WOOPLNBBEKGAOH-ZEBDFXRSSA-N	262.287	-1.967	50	40	CAGB	
CN(C)N(C(=O)CCl)[C@@H]1CS(=O)(=O)C[C@H]1O	40177652	AVJCIEUYVYFNFE-RNFRBKRXSA-N	270.738	-1.312	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)c1cccnc1	245377144	HBQKBRKBONOBMU-KZFLBEFCSA-N	299.283	-2.884	50	40	CAGB	biogenic,in-vitro
Nc1ccn([C@H]2O[C@@H](CCl)[C@@H](O)[C@@H]2O)c(=O)n1	3871108	BPGIZMWGUQVFSE-UCVXFZOQSA-N	261.665	-1.317	50	40	CAGB	
NNC(=O)[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(=O)NN	223064388	RICHNTPCOHFVQE-JCYAYHJZSA-N	268.142	-3.880	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	4018058	ZLFSQPGPNXCPPK-CBMFEVCYSA-N	284.268	-1.817	50	40	CAGB	
NNC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	4430487	BZVFWODOSCEYTH-HAVMAKPUSA-N	273.249	-3.320	50	40	CAGB	
OCCO[Si](OCCO)(OCCO)OCCO	169746480	URFIZJRFOOZIBS-UHFFFAOYSA-N	272.326	-2.542	50	40	CAGB	
NC(=O)[C@@H]1C(=O)NC(=O)/C1=N\NC(=O)c1ccncc1	102308391	NVULSRRPMCKMFP-BSMOAVCVSA-N	275.224	-2.075	50	40	CAGB	
Cc1nn(C)cc1/C=N/NC(=O)Cn1nnc(N)n1	1245601	NODVJFQHCMROKP-QDEBKDIKSA-N	263.265	-1.552	50	40	CAGB	
CO[C@H]1O[C@@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@H]1O	4530835	CIXSAMRBAINFOX-UGCHFJIKSA-N	298.295	-1.416	50	40	CAGB	
O[C@@H](Cl)[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)Cl	4831531	AAIKUGYQPOPADO-DSMIOISRSA-N	251.062	-2.456	50	40	CAGB	
Nc1ccc(C(=O)NN[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1	250244623	JRFHYOXVIIDVSB-DTHBNOIPSA-N	283.284	-2.058	50	40	CAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccnc1	4838314	HBQKBRKBONOBMU-TYCYOEEFSA-N	299.283	-2.884	50	40	CAGB	
Nc1ccccc1C(=O)NN=C1C(=O)NC(=O)NC1=O	2742897	OQTQVEPEAFQYOZ-UHFFFAOYSA-N	275.224	-1.279	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	13778295	NDZBOZIGMYQDKG-DKUDKMTJSA-N	288.256	-2.834	50	40	CAGB	
NNC(=O)c1ncn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1N	4430489	BZVFWODOSCEYTH-FULWYAMNSA-N	273.249	-3.320	50	40	CAGB	
CC(NNC(N)=O)=C1C(=O)N(C)C(=O)N(C)C1=O	6014050	BZDFVJZAECIZMM-UHFFFAOYSA-N	255.234	-1.516	50	40	CAGB	
CC(=O)NN(CCN(NC(C)=O)C(C)=O)C(C)=O	1755197	AKMVNJGNIXZBHF-UHFFFAOYSA-N	258.278	-1.214	50	40	CAGB	
CC(=O)[C@@H]1[C@@]2(O)OC(=O)CC2=C2C(=O)OC(=O)[C@@H]2[C@]1(C)O	100059692	MXHXGNZUVJIBGO-PSJXJDHFSA-N	296.231	-1.412	50	40	CAGB	
CCOC(=O)NNC(=O)C(=O)NNC(=O)OCC	1708980	HDNSYHLQRGCGLE-UHFFFAOYSA-N	262.222	-1.459	50	40	CAGB	
O=C(CCl)N(CCO)[C@@H]1CS(=O)(=O)C[C@@H]1O	40177649	ZUBKHFVOUGPJLC-RQJHMYQMSA-N	271.722	-1.796	50	40	CAGB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Br	5810366	NZTHEWLNMKBFDI-NEVCITSRSA-N	257.080	-1.165	50	40	CAGB	
CC(C)COC[C@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	2252056	MTTQJDKBNJIKPP-NXEZZACHSA-N	290.364	-1.214	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O	36385162	ZSJLQEPLLKMAKR-RRNSMKEASA-N	265.222	-2.891	50	40	CAGB	
CO[C@@H]1O[C@@H](CNC(=O)N(C)N=O)[C@H](O)[C@H](O)[C@@H]1O	5158652	OUCIYSAZKJKJOJ-DMHSOCPYSA-N	279.249	-2.237	50	40	CAGB	
CN(C)N(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@H]1O	40177653	AVJCIEUYVYFNFE-NKWVEPMBSA-N	270.738	-1.312	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O	245297195	PWFXIMBTWDHNQR-BIZMUJKRSA-N	298.295	-1.546	50	40	CAGB	biogenic
COc1cccc(C(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1	245377178	IICZVACQCLOELP-PRULPYPASA-N	298.295	-1.631	50	40	CAGB	
O=c1nc(O)ccn1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1Cl	1569990154	XOTUXDQKWDTKSI-JBBNEOJLSA-N	262.649	-1.193	50	40	CAGB	
O=C[C@H](NC(=O)N(CCF)N=O)[C@H](O)[C@H](O)[C@H](O)CO	5458926	KMIMPNHHYCZPHJ-FKSUSPILSA-N	297.239	-2.709	50	40	CAGB	
C[C@H](O)C/C=N\NC(=O)C(=O)N/N=C/C[C@@H](C)O	38799029	KFILWLMGJAVTHF-UXWOSZKCSA-N	258.278	-1.268	50	40	CAGB	
N[C@@H](CSS(=O)(=O)C[C@H](N)C(=O)O)C(=O)O	1623383	RXQXJZDPDXVIEN-IMJSIDKUSA-N	272.304	-2.127	50	40	CAGB	in-vitro
Cc1cc(CO)c(C(=O)NN)c(SCC(=O)NN)n1	4727119	QKTRDYZBXVLVDL-UHFFFAOYSA-N	285.329	-1.432	50	40	CAGB	
NC(=O)[C@@H]1CCCN1C(=O)c1ccc(B(O)O)cc1	203862244	ACBHRLLUEGHBHX-JTQLQIEISA-N	262.074	-1.544	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@@H]1O	78423909	YIAFNILTVCXJKT-UHTZMRCNSA-N	286.675	-1.022	50	40	CAGB	
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](CI)O[C@H]1O	4802369	HOPLQCPVSBDZRN-QBFJYBIGSA-N	290.053	-1.779	50	40	CAGB	
NNC(=O)CS(=O)(=O)Cn1cc(Cl)cn1	2538920	IGTBPIWBQOAPNO-UHFFFAOYSA-N	252.683	-1.101	50	40	CAGB	
O=C(NCCCl)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5409610	YBYFQSAHUUYCLB-SLBCVNJHSA-N	284.696	-2.676	50	40	CAGB	
CC(=O)/C=N\NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411592	TYOYLMINGGGHEJ-YCOBVFBKSA-N	264.234	-3.887	50	40	CAGB	
O=C1C[C@H](CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)O1	100494144	VHPPSOMJSYXHSN-GSVOUGTGSA-N	263.118	-1.050	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1O	16102398	ZLFSQPGPNXCPPK-WUQOVNSUSA-N	284.268	-1.817	50	40	CAGB	
C[C@H](C(=O)NN)n1cnc2c1c(=O)[nH]c(=O)n2C	494249	VIRKOQOFWPUFQO-SCSAIBSYSA-N	252.234	-2.026	50	40	CAGB	
O=C(CCl)N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	40177687	XDWOTLVHABDHNW-DTWKUNHWSA-N	296.776	-1.161	50	40	CAGB	
C[C@H](N)C(=O)N1C[C@@H](CCCB(O)O)[C@](N)(C(=O)O)C1	1560403864	ZZJLMZYUGLJBSO-RNSXUZJQSA-N	287.125	-2.173	50	40	CAGB	
O=C(CCC(=O)NNC(=O)C1CC1)NNC(=O)C1CC1	2134793	YCMUWDUKXMTNBP-UHFFFAOYSA-N	282.300	-1.119	50	40	CAGB	
C[C@@H]1O[C@@H](NNC(=O)c2ccncc2)[C@@H](O)[C@@H](O)[C@H]1O	5359137	PHGDMDPCAKZNGO-UJMKZUAJSA-N	283.284	-1.857	50	40	CAGB	
OB(O)c1ccc(C#Cc2ccc(B(O)O)cc2)cc1	203617021	ZWEFBUWSPSPOIZ-UHFFFAOYSA-N	265.870	-1.554	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@@H](CCl)[C@@H](O)[C@@H]1O	4086022	YIAFNILTVCXJKT-PERBPWGJSA-N	286.675	-1.022	50	40	CAGB	
CCC(=O)N([C@H]1CS(=O)(=O)C[C@@H]1O)N(C)C	217387604	ZBVSIYAVKJWEKN-YUMQZZPRSA-N	250.320	-1.141	50	40	CAGB	
O=C1C[C@]2(C(=O)O1)[C@H]1C(=O)OC(=O)[C@@H]1[C@H]1C=CC=NN12	104166937	ZSVRGRNGEICOOS-JTFADIMSSA-N	276.204	-1.246	50	40	CAGB	
CN1C(=O)[C@@H]2N=C(SCC(=O)NN)N[C@H]2N(C)C1=O	16189015	DBGDARDPRZMVNA-RITPCOANSA-N	286.317	-2.113	50	40	CAGB	
O=C[C@H](NC(=O)N(CCF)N=O)[C@@H](O)[C@H](O)[C@H](O)CO	5458937	KMIMPNHHYCZPHJ-LXGUWJNJSA-N	297.239	-2.709	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	5124899	ITMFEGUZHKHAGY-YMVPXFTJSA-N	279.249	-2.237	50	40	CAGB	
Nc1nonc1NC(=O)NNC(=O)Nc1nonc1N	15230046	GDCBKFUPKBZJKD-UHFFFAOYSA-N	284.196	-1.525	50	40	CAGB	
O=CN(N[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217408973	OTJITHKOLNTJLJ-IUCAKERBSA-N	296.370	-1.676	50	40	CAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccnc1	4018081	FCOKRFHKWBSVEV-QCBRBAQYSA-N	269.257	-2.245	50	40	CAGB	
CO[C@@H]1O[C@@H](CNC(=O)N(C)N=O)[C@@H](O)[C@H](O)[C@@H]1O	5158656	OUCIYSAZKJKJOJ-GWVFRZDISA-N	279.249	-2.237	50	40	CAGB	
CN(N=O)C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5318853	ZWHIVVBRAXOOHL-XUVCUMPTSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
NC(=O)C[C@H](SS[C@H](CC(N)=O)C(N)=O)C(N)=O	22058222	ZBAKPBHBYUHDHB-ZXZARUISSA-N	294.358	-2.174	50	40	CAGB	in-vitro
O=C(NCCO)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1	1693546	MNEFTTFQENGXSM-VZUCSPMQSA-N	270.201	-1.254	50	40	CAGB	
NC(=S)NNC(=O)c1cccc(S(N)(=O)=O)c1	4653270	KERRQZVUYZLLIL-UHFFFAOYSA-N	274.327	-1.188	50	40	CAGB	
C[C@@H]1O[C@@H](NNC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5276274	PWFXIMBTWDHNQR-LLYZDRDTSA-N	298.295	-1.546	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1	13539998	OQAVOTYRCZUZIX-RVBDYLENSA-N	299.283	-2.767	50	40	CAGB	
O=C(NCCNCCCl)C(=O)NCCNCCCl	256028002	NOWVXKQMMRDWRG-UHFFFAOYSA-N	299.202	-1.124	50	40	CAGB	
C[C@H](O)C/C=N/NC(=O)C(=O)N/N=C\C[C@@H](C)O	104378870	KFILWLMGJAVTHF-RJSHJSOVSA-N	258.278	-1.268	50	40	CAGB	
NNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1	13381972	ZNCVCDONTDKDNY-SFYZADRCSA-N	280.288	-2.295	50	40	CAGB	
CC(C)COC[C@@H](O)C[C@H](CCC(=O)NN)C(=O)NN	2252059	MTTQJDKBNJIKPP-UWVGGRQHSA-N	290.364	-1.214	50	40	CAGB	
C[C@@H]1O[C@@H](NNC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5276297	PWFXIMBTWDHNQR-UDHFDDIWSA-N	298.295	-1.546	50	40	CAGB	
COCc1c(C(=O)NN)nnn1-c1nonc1N	3619420	HBUWERBIVLQNNU-UHFFFAOYSA-N	254.210	-2.018	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CCl)[C@H](O)[C@@H]1O	2522473	YIAFNILTVCXJKT-DEGSGYPDSA-N	286.675	-1.022	50	40	CAGB	
CCC(=O)N([C@H]1CS(=O)(=O)C[C@H]1O)N(C)C	217387757	ZBVSIYAVKJWEKN-JGVFFNPUSA-N	250.320	-1.141	50	40	CAGB	
COc1ccc(C(=O)N[C@H](CO)C(=O)NN)cc1	32579472	FIMIUGAHRYVYSW-SECBINFHSA-N	253.258	-1.224	50	40	CAGB	
CN(C)S(=O)(=O)NCC(=O)N/N=C/c1cccnc1	3099811	PBXPKZKBYWIXAL-KPKJPENVSA-N	285.329	-1.072	50	40	CAGB	
CO[C@@H]1O[C@@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@@H]1O	4530838	CIXSAMRBAINFOX-HKLXJQGRSA-N	298.295	-1.416	50	40	CAGB	
C/C=c1\sc2n(c1=O)C(N)=C(C#N)[C@@H](C)C=2C(N)=O	5382405	KBZAHNOKXBSYIG-YYJUOYEUSA-N	276.321	-1.353	50	40	CAGB	
CN(N=O)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	33943586	ZSJLQEPLLKMAKR-IBISWUOJSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
CCOC(=O)C(C(=O)OCC)=C(N)NNC(C)=O	4689590	TZDGZTMZMQVNNZ-UHFFFAOYSA-N	259.262	-1.076	50	40	CAGB	
CC(C)(C(=O)NN)S(=O)(=O)N1CCOCC1	62702135	NLBMJNHVJOVLBG-UHFFFAOYSA-N	251.308	-1.583	50	40	CAGB	
CN(N=O)C(=O)N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO	3875018	AGRCPNMCOXLKFO-DBRKOABJSA-N	265.222	-3.048	50	40	CAGB	
NC(=O)N/N=C\C(=N/NC(N)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100746371	GVIQLIUQGMZZEW-WEQWORPBSA-N	292.252	-4.260	50	40	CAGB	
O=C(C[C@@H]1SC(=O)NC1=O)NNC(=O)Cn1cncn1	32597851	DECUTGZCPOXXFM-YFKPBYRVSA-N	298.284	-1.833	50	40	CAGB	
O=NN(CCO)C(=O)NCCN(N=O)C(=O)NCCO	13774827	SUQOVIMAPDBIDF-UHFFFAOYSA-N	292.252	-1.643	50	40	CAGB	
CO[S@](=O)OCC(=O)C(=O)COO[S@@](C)=O	104045237	OLOBSLDVFWPWPQ-HZPDHXFCSA-N	274.272	-1.392	50	40	CAGB	
NNC(=O)[C@H](CO)NC(=O)c1cccc([N+](=O)[O-])c1	72190876	CBQMNSLPQAOOHS-QMMMGPOBSA-N	268.229	-1.325	50	40	CAGB	
NNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1	4218470	BVCAJCOENAMUSV-UHFFFAOYSA-N	274.302	-1.361	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	17428893	YLMFJEWCWWMXLD-SXOWWRQWSA-N	298.295	-2.162	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1	105346414	OQAVOTYRCZUZIX-AYLNMWKRSA-N	299.283	-2.767	50	40	CAGB	
O=C1NCCN[C@H]1C(=O)N/N=C/c1cccc(O)c1	35655332	QOHLWVWXMKCKOX-MIJYTDESSA-N	262.269	-1.070	50	40	CAGB	
O[C@@H]1[C@@H](CI)O[C@H](O)[C@H](O)[C@H]1O	34802778	HOPLQCPVSBDZRN-DVKNGEFBSA-N	290.053	-1.779	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CCl)[C@H](O)[C@@H]1O	78423911	YIAFNILTVCXJKT-XJCFNFQFSA-N	286.675	-1.022	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	35851916	OQAVOTYRCZUZIX-QKDCSUOFSA-N	299.283	-2.767	50	40	CAGB	
C/C(CC(=O)NCC(C)C)=N\NC(=O)C(=O)NCCO	4387203	GDEBWLSQTSOFOG-OQLLNIDSSA-N	286.332	-1.251	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)c1cccnc1	245377145	HBQKBRKBONOBMU-RACFRTOFSA-N	299.283	-2.884	50	40	CAGB	biogenic,in-vitro
NNC(=O)c1nnn(-c2nonc2N)c1C(=O)NN	9057320	YXWHWLQOGXGJQG-UHFFFAOYSA-N	268.197	-3.561	50	40	CAGB	
CCOC1=C(C#N)C(=O)N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O1	5663935	PQKNNVVOSRAPLW-WHQQTDPMSA-N	270.241	-1.649	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Br	5810364	NZTHEWLNMKBFDI-ZYNSJIGGSA-N	257.080	-1.165	50	40	CAGB	
NCC(=O)N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	1742281	HLYHQXXEXCEMQD-WHFBIAKZSA-N	297.358	-1.692	50	40	CAGB	
NNC(=O)CN1CCOCCOCCOCCOCC1	584905885	UXBJPZCIHYBSMG-UHFFFAOYSA-N	291.348	-1.642	50	40	CAGB	
CC(C)OC[C@H](O)C[C@H](CCC(=O)NN)C(=O)NN	2267826	SDQOUUBRWSSTRL-DTWKUNHWSA-N	276.337	-1.461	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	13778303	NDZBOZIGMYQDKG-DJNKFANPSA-N	288.256	-2.834	50	40	CAGB	
Cn1c(=O)c2c(ncn2CCCC(=O)NN)n(C)c1=O	685936374	UGJBANAEOGSVLL-UHFFFAOYSA-N	280.288	-1.796	50	40	CAGB	
Cc1cc(CO)c(C(=O)NN)c(OCC(N)=O)n1	4727669	PCAPJLGPJSTARD-UHFFFAOYSA-N	254.246	-1.650	50	40	CAGB	
N/C(=N/NC(=O)CCCCCO)c1nonc1N	4539293	SPFIXJRQKIEPNJ-UHFFFAOYSA-N	256.266	-1.059	50	40	CAGB	
Cc1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)c(=O)nc1N	5663920	JSBQRDVDHNVCED-YYWONIAYSA-N	275.692	-1.008	50	40	CAGB	
CN(C)N(C(=O)CCl)[C@@H]1CS(=O)(=O)C[C@@H]1O	40177650	AVJCIEUYVYFNFE-RQJHMYQMSA-N	270.738	-1.312	50	40	CAGB	
O=C(NN1CCOCC1)c1cccc(B(O)O)c1	199107738	CDEGNAXDYKZLPF-UHFFFAOYSA-N	250.063	-1.657	50	40	CAGB	
CS(=O)(=O)NNC(=O)C(=O)NNc1ccccc1	5017656	FFQDWRMHRVJNPB-UHFFFAOYSA-N	272.286	-1.290	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1O	16102400	ZLFSQPGPNXCPPK-YVCWNWJNSA-N	284.268	-1.817	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1cccnc1	16102404	FCOKRFHKWBSVEV-SDNRWEOFSA-N	269.257	-2.245	50	40	CAGB	
O[C@H]1[C@@H](O)[C@@H](O)[C@H](CI)O[C@H]1O	4802370	HOPLQCPVSBDZRN-GKFJPSPNSA-N	290.053	-1.779	50	40	CAGB	
Cn1c(SCC(=O)NN)nc2c1c(=O)[nH]c(=O)n2C	3132767	ZLIZYGKXTLWDGG-UHFFFAOYSA-N	284.301	-1.958	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1	105346416	OQAVOTYRCZUZIX-UEKGSCSGSA-N	299.283	-2.767	50	40	CAGB	
C=CCN1C(=O)/C(=C(\C)NNC(N)=O)C(=O)N=C1O	16956941	IQDAHLATMLBKHR-AATRIKPKSA-N	267.245	-1.098	50	40	CAGB	
O[C@@H]1[C@H](O)[C@H](O)O[C@@H](CI)[C@H]1O	4802374	HOPLQCPVSBDZRN-BYIBVSMXSA-N	290.053	-1.779	50	40	CAGB	
O=S1(=O)C[C@H](NC(=S)NCCO)[C@@H](Cl)C1	12175519	YAQAEBYLLXRADS-WDSKDSINSA-N	272.779	-1.153	50	40	CAGB	
O[C@@H]1[C@@H](CI)O[C@@H](O)[C@H](O)[C@H]1O	29311505	HOPLQCPVSBDZRN-VFUOTHLCSA-N	290.053	-1.779	50	40	CAGB	
O=C1NC(=O)C(=CNNC(=O)c2ccncc2)C(=O)N1	13957608	SPRUIALCJVSHQH-UHFFFAOYSA-N	275.224	-1.434	50	40	CAGB	
C=CCN1C(=O)/C(=C/NNC(N)=O)C(=O)NC1=S	9360026	UYNBEYNELHYKMU-SNAWJCMRSA-N	269.286	-1.528	50	40	CAGB	
O=C(NN1CCOCC1)c1cc(B(O)O)cc([N+](=O)[O-])c1	170023467	DCTAAVFGLXOJOO-UHFFFAOYSA-N	295.060	-1.748	50	40	CAGB	
NC(=O)N/N=C\C(=N/NC(N)=O)[C@H](O)[C@H](O)[C@H](O)CO	108234748	GVIQLIUQGMZZEW-PRLVJZHVSA-N	292.252	-4.260	50	40	CAGB	
O=C(NCCCl)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5409609	YBYFQSAHUUYCLB-WCMLQCRESA-N	284.696	-2.676	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CCl)[C@@H](O)[C@H]1O	4086019	YIAFNILTVCXJKT-WDHZHIADSA-N	286.675	-1.022	50	40	CAGB	
C[Si](C)(C)OC[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	196799263	BFFVDQKQNBBUDO-LURQLKTLSA-N	252.339	-1.361	50	40	CAGB	
Cc1nc2c(cc1C(=O)NN)c(=O)n(C)c(=O)n2C	28230	VAABODLCKXMSIG-UHFFFAOYSA-N	263.257	-1.456	50	40	CAGB	
O=C(CCl)N(CCO)[C@H]1CS(=O)(=O)C[C@H]1O	40177646	ZUBKHFVOUGPJLC-NKWVEPMBSA-N	271.722	-1.796	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	5124897	ITMFEGUZHKHAGY-WCMLQCRESA-N	279.249	-2.237	50	40	CAGB	
O=C(NNCCO)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411552	QJHNQRUKUKDRKG-MVIOUDGNSA-N	254.239	-4.965	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O	4018059	ZLFSQPGPNXCPPK-WSEJHSBCSA-N	284.268	-1.817	50	40	CAGB	
N#CCC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	33838992	UUBKBVYLJKSEEO-YWCKJWHXSA-N	275.217	-3.470	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	5318859	ZWHIVVBRAXOOHL-CXNFULCWSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
Nc1ccn([C@@H]2O[C@@H](CCl)[C@@H](O)[C@H]2O)c(=O)n1	57272	BPGIZMWGUQVFSE-MLQRGLMKSA-N	261.665	-1.317	50	40	CAGB	
CC(=O)NNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	5423715	DMBCJMJYKGWXNZ-UHFFFAOYSA-N	266.261	-1.566	50	40	CAGB	
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1N=C=S	242701865	WOOPLNBBEKGAOH-QKCLAQEOSA-N	262.287	-1.967	50	40	CAGB	
O[C@@H]1[C@@H](CI)O[C@@H](O)[C@@H](O)[C@H]1O	4802372	HOPLQCPVSBDZRN-RWOPYEJCSA-N	290.053	-1.779	50	40	CAGB	
O=C(CN1CCCCC1)NNCS(=O)(=O)O	5382551	VLMCIOOATGSQPK-UHFFFAOYSA-N	251.308	-1.062	50	40	CAGB	
CCOC1=C(C#N)C(=O)N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O1	5663931	PQKNNVVOSRAPLW-ODHVRURNSA-N	270.241	-1.649	50	40	CAGB	
Cc1cc(C)n(C(=O)C(=O)NN/C(N)=N/[N+](=O)[O-])n1	16283328	FAIRWWCONAJRGH-UHFFFAOYSA-N	269.221	-1.733	50	40	CAGB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2Cl)c(=O)[nH]1	5758263	XOTUXDQKWDTKSI-MLQRGLMKSA-N	262.649	-1.605	50	40	CAGB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1Br	5810363	NZTHEWLNMKBFDI-CXNFULCWSA-N	257.080	-1.165	50	40	CAGB	
C/C(CCn1[nH]c(=O)ccc1=O)=N/NC(=O)C(=O)NN	5500275	VLHZSTKQVNSWNF-MLPAPPSSSA-N	282.260	-2.591	50	40	CAGB	
CNC(=S)NNC(=O)[C@H]1CCCN(S(C)(=O)=O)C1	17023541	KOUWGQCYTJLRAE-ZETCQYMHSA-N	294.402	-1.217	50	40	CAGB	
C/C(CC(=O)NC(C)C)=N\NC(=O)C(=O)NCCO	4387201	VQRJVHYCNZLWAF-RIYZIHGNSA-N	272.305	-1.498	50	40	CAGB	
NNC(=O)Cn1nc(Cc2ccccc2)n(N)c1=O	1106885	DLSLCVIGWZPBGI-UHFFFAOYSA-N	262.273	-1.661	50	40	CAGB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	5124898	ITMFEGUZHKHAGY-TXXZRHAASA-N	279.249	-2.237	50	40	CAGB	
COC(=O)c1cc(B(O)O)cnc1OCCn1ccnc1	202749423	ONZBCZPWSBFGQE-UHFFFAOYSA-N	291.072	-1.177	50	40	CAGB	
CC[C@@H]1[C@@](C)(O)NC(=O)[C@]12C(=O)NC(N)=C2C#N	100253182	FRHBXASFXOPUMH-PFZYVWIYSA-N	250.258	-1.339	50	40	CAGB	
O[C@H]1O[C@H](CI)[C@H](O)[C@H](O)[C@H]1O	34803080	HOPLQCPVSBDZRN-PHYPRBDBSA-N	290.053	-1.779	50	40	CAGB	
CC(C)COC[C@@H](O)CC(C(=O)NN)C(=O)NN	2289779	VAUILWVOLPICOX-ZETCQYMHSA-N	262.310	-1.994	50	40	CAGB	
CNc1nc(SCC(=O)NN)nc(N2CCOCC2)n1	1443445	KSRGFGMQYHYPHP-UHFFFAOYSA-N	299.360	-1.168	50	40	CAGB	
O=C1NC(=O)[C@H](CSSC[C@@H]2NC(=O)NC2=O)N1	1596725	UIYAHRZHPCKKEF-IMJSIDKUSA-N	290.326	-1.216	50	40	CAGB	
O=C(CCl)N(C[C@@H](O)CO)[C@@H]1CCS(=O)(=O)C1	217384629	CFZOILCUDNOJFP-HTQZYQBOSA-N	285.749	-1.406	50	40	CAGB	
CCOC(=O)CNNC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411539	FCYHQZNGAWGWNP-ZOQUXTDFSA-N	296.276	-4.394	50	40	CAGB	
Nc1ccc(C(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	250244620	JRFHYOXVIIDVSB-DNRKLUKYSA-N	283.284	-2.058	50	40	CAGB	
CCCc1c(C(=O)NN)nnn1-c1nonc1N	4615196	XUXCKGQFZNZZSR-UHFFFAOYSA-N	252.238	-1.212	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccncc2)[C@H](O)[C@H](O)[C@@H]1O	253571697	PHGDMDPCAKZNGO-OFCVBJENSA-N	283.284	-1.857	50	40	CAGB	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O)c1cccnc1	4018079	FCOKRFHKWBSVEV-YSSBGUOXSA-N	269.257	-2.245	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1	33848895	YLMFJEWCWWMXLD-XLXSMVIDSA-N	298.295	-2.162	50	40	CAGB	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccnc1	4838313	HBQKBRKBONOBMU-PPRSSJNSSA-N	299.283	-2.884	50	40	CAGB	
NNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1	15021540	ACIZRHXWTHRQBK-SCZZXKLOSA-N	285.325	-1.200	50	40	CAGB	
NNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	3064418	ZNCVCDONTDKDNY-YUMQZZPRSA-N	280.288	-2.295	50	40	CAGB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)[nH]1	5758265	XOTUXDQKWDTKSI-ZAKLUEHWSA-N	262.649	-1.605	50	40	CAGB	
COc1cccc(C(=O)NN[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4117854	IICZVACQCLOELP-WGBDABJCSA-N	298.295	-1.631	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4863247	NDZBOZIGMYQDKG-LDVOPZOASA-N	288.256	-2.834	50	40	CAGB	
CCNC(=S)NNC(=O)C(=O)NNC(=S)NCC	3231827	OYNQBSSMRRUUDV-UHFFFAOYSA-N	292.390	-1.983	50	40	CAGB	
C[N+](C)(C)CC(=O)N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6519557	VKYCAEXJQICLQV-IVEYCODOSA-O	294.328	-3.770	50	40	CAGB	
COc1cccc(C(=O)NN[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1	4117855	IICZVACQCLOELP-SBFPOUOMSA-N	298.295	-1.631	50	40	CAGB	
C/C(=N\NC(=O)C(N)=O)c1c(O)cc(C)oc1=O	17176556	ZNZGPECDPJDWJN-LFYBBSHMSA-N	253.214	-1.021	50	40	CAGB	
O=C(CCl)N(C[C@@H](O)CO)[C@H]1CCS(=O)(=O)C1	217384775	CFZOILCUDNOJFP-JGVFFNPUSA-N	285.749	-1.406	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CCl)[C@@H](O)[C@@H]1O	4086021	YIAFNILTVCXJKT-HUEBKHCJSA-N	286.675	-1.022	50	40	CAGB	
Cn1cnc2c1c(=O)n(CC(=O)NN)c(=O)n2C	39895	WREDUWQJTVIIAU-UHFFFAOYSA-N	252.234	-2.576	50	40	CAGB	
O=C(NCCCl)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O	4532663	NJVHHCAFWAZGFB-SHGPDSBTSA-N	284.696	-2.676	50	40	CAGB	
NNC(=O)[C@@H](Cc1ccn[nH]1)NC(=O)[C@H]1CCC(=O)N1	4597053	NMRPRPYIYWDZMQ-HTQZYQBOSA-N	280.288	-2.295	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccco1	5580911	CYRPQHYTFFXMKE-ZURHMNFLSA-N	288.256	-2.569	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	21985248	ZSJLQEPLLKMAKR-IECVIRLLSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
COc1cccc(C(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	13151885	IICZVACQCLOELP-HNCHTBHHSA-N	298.295	-1.631	50	40	CAGB	
NCC(=O)N/N=C1/c2cccc(C(=O)O)c2N[C@@H]1O	13403791	HUALFLGDSMBJMZ-XBDQXEDDSA-N	264.241	-1.092	50	40	CAGB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2Cl)c(=O)[nH]1	21999990	XOTUXDQKWDTKSI-YDKYIBAVSA-N	262.649	-1.605	50	40	CAGB	
O=C(CCl)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1	40177691	PTRGXNFAHWULET-BDAKNGLRSA-N	296.776	-1.473	50	40	CAGB	
N#CCC(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	73336017	QFDYSWLUIKTWIM-XTUUNFMXSA-N	261.234	-3.562	50	40	CAGB	
CO[C@@H]1O[C@@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@H]1O	4530836	CIXSAMRBAINFOX-VLLVSFFDSA-N	298.295	-1.416	50	40	CAGB	
O=C(NNS(=O)(=O)c1ccccc1)[C@H]1COCCN1	217456348	TVHLASNJMNEWNO-SNVBAGLBSA-N	285.325	-1.016	50	40	CAGB	
CN(C)S(=O)(=O)NCC(=O)NN=Cc1cccnc1	15938247	PBXPKZKBYWIXAL-UHFFFAOYSA-N	285.329	-1.072	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccnc1	253563159	FCOKRFHKWBSVEV-TURQNECASA-N	269.257	-2.245	50	40	CAGB	
C[C@H]1O[C@@H](NNC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@H]1O	5275439	PWFXIMBTWDHNQR-ALMGWZEESA-N	298.295	-1.546	50	40	CAGB	
CN(N=O)C(=O)N[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5318851	ZWHIVVBRAXOOHL-CJZRUXIPSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
Cn1cc(S(=O)(=O)N2CCC[C@H](C(=O)NN)C2)cn1	2537711	DAJDXCITHMISAE-QMMMGPOBSA-N	287.345	-1.189	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccco1	5580936	CYRPQHYTFFXMKE-JFGWHQLYSA-N	288.256	-2.569	50	40	CAGB	
CC(C)CCOC[C@H](O)CC(C(=O)NN)C(=O)NN	2267741	CWQRXHUUCJNIGV-MRVPVSSYSA-N	276.337	-1.604	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccncc2)[C@H](O)[C@@H](O)[C@@H]1O	253571696	PHGDMDPCAKZNGO-FIRPKLOMSA-N	283.284	-1.857	50	40	CAGB	
Cn1c(=O)c(C#N)cn(C[C@@H]2CC(C(=O)NN)=NO2)c1=O	1388965	BTAHEFRCSAPEEN-ZETCQYMHSA-N	292.255	-2.447	50	40	CAGB	
CCCCOC[C@H](O)C[C@H](CCC(=O)NN)C(=O)NN	4610501	ZFXMKUOGZVVUQG-VHSXEESVSA-N	290.364	-1.070	50	40	CAGB	
C/C(=N\NC(N)=O)c1nnn(-c2nonc2N)c1C	8444189	CFPNFNSJNQSRMS-QDEBKDIKSA-N	265.237	-1.067	50	40	CAGB	
CC(=O)N[C@@H]1CCC[C@@H](CC(C(=O)NN)C(=O)NN)C1	1679086	JDBLKVXTHQPSSH-RKDXNWHRSA-N	285.348	-1.333	50	40	CAGB	
Cn1c(=O)[nH]c(=O)c2c1nc(NNC=O)n2CCO	8642686	MXNZZZWVYGPHIX-UHFFFAOYSA-N	268.233	-2.512	50	40	CAGB	
O=C1C[C@@]2(C(=O)O1)[C@@H]1C(=O)OC(=O)[C@@H]1[C@H]1C=CC=NN12	104166944	ZSVRGRNGEICOOS-HBXVMFDYSA-N	276.204	-1.246	50	40	CAGB	
CO[S@@](=O)OCC(=O)C(=O)COO[S@](C)=O	104045223	OLOBSLDVFWPWPQ-HOTGVXAUSA-N	274.272	-1.392	50	40	CAGB	
NNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1	15021546	ACIZRHXWTHRQBK-WPRPVWTQSA-N	285.325	-1.200	50	40	CAGB	
Cn1c(=O)c2c(nc(NNC(N)=O)n2C)n(C)c1=O	13758314	IAGDJALPWULAKX-UHFFFAOYSA-N	267.249	-2.034	50	40	CAGB	
NNC(=O)[C@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1	15021549	ACIZRHXWTHRQBK-WCBMZHEXSA-N	285.325	-1.200	50	40	CAGB	
CC(C)COC[C@H](O)C[C@H](CCC(=O)NN)C(=O)NN	2252058	MTTQJDKBNJIKPP-VHSXEESVSA-N	290.364	-1.214	50	40	CAGB	
N[C@H](CSS(=O)(=O)C[C@@H](N)C(=O)O)C(=O)O	1623386	RXQXJZDPDXVIEN-QWWZWVQMSA-N	272.304	-2.127	50	40	CAGB	
CN(N=O)C(=O)N[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	5318857	ZWHIVVBRAXOOHL-CQOGJGKDSA-N	265.222	-2.891	50	40	CAGB	biogenic,in-vitro
O=C[C@@H](NC(=O)N(CCF)N=O)[C@@H](O)[C@H](O)[C@H](O)CO	5458945	KMIMPNHHYCZPHJ-WCTZXXKLSA-N	297.239	-2.709	50	40	CAGB	
COc1cc(B(O)O)ccc1-c1ccc(B(O)O)cc1	299803697	UEHSUECHNPMGCT-UHFFFAOYSA-N	271.874	-1.278	50	40	CAGB	
CC(=O)N[C@@H]1[C@H](N=C=S)O[C@H](CO)[C@@H](O)[C@@H]1O	242701864	WOOPLNBBEKGAOH-ANZWQOBJSA-N	262.287	-1.967	50	40	CAGB	
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	44608463	ZSJLQEPLLKMAKR-ZFYZTMLRSA-N	265.222	-2.891	50	40	CAGB	in-vitro
COC(=O)c1cc(B(O)O)cnc1O[C@H]1CCN(C)C1	202744109	SXRKCWHYQDJOFU-VIFPVBQESA-N	280.089	-1.369	50	40	CAGB	
O=C1NCCN[C@@H]1C(=O)N/N=C/c1cccc(O)c1	35655331	QOHLWVWXMKCKOX-XVBMGZJVSA-N	262.269	-1.070	50	40	CAGB	
NC(=O)N/N=C/Cn1cc([N+](=O)[O-])c(O)nc1=O	17013362	JQVWNPMCWBAFKT-XLUWADSXSA-N	256.178	-1.489	50	40	CAGB	
NNC(=O)CNC(=O)CNC(=O)COc1ccccc1	1786895	RNPPRDJVBVOLFT-UHFFFAOYSA-N	280.284	-1.712	50	40	CAGB	
O=C(NNCc1ccccc1)[C@@H](O)[C@H](O)[C@H](O)CO	5063190	RDYPBOROVFITQX-MXWKQRLJSA-N	270.285	-2.118	50	40	CAGB	
N#CCC(=O)NNC=C1C(=O)NC(=S)NC1=O	3067173	KQZTXCQMFZPNPL-UHFFFAOYSA-N	253.243	-2.064	50	40	CAGB	
NNC(=O)[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])C(=O)NN	223064326	RICHNTPCOHFVQE-XIXRPRMCSA-N	268.142	-3.880	50	40	CAGB	
O=c1n(CCO)c(=O)n(CCCl)c(=O)n1CCO	292621	LVMJWTGULMJVFC-UHFFFAOYSA-N	279.680	-2.605	50	40	CAGB	
CC[C@H]1[C@](C)(O)NC(=O)[C@]12C(=O)NC(N)=C2C#N	100253188	FRHBXASFXOPUMH-CYUDJLOBSA-N	250.258	-1.339	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccccc2O)[C@H](O)[C@H](O)[C@@H]1O	253577532	XECRRMVGQQSQPJ-FMLVPGBNSA-N	298.295	-1.546	50	40	CAGB	
Cn1c(=O)c2c(ncn2CC(=O)NN)n(C)c1=O	145631	CKGMAMKOFJZTBT-UHFFFAOYSA-N	252.234	-2.576	50	40	CAGB	
C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C(=O)O)C1	1560403863	ZZJLMZYUGLJBSO-DKCNOQQISA-N	287.125	-2.173	50	40	CAGB	
C=C(C#N)[C@H]1CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	2332243428	WNNKCOJHZJKCQS-MPVQUNCYSA-N	257.242	-1.711	50	40	CAGB	
O=C(CCl)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1	40177692	PTRGXNFAHWULET-IUCAKERBSA-N	296.776	-1.473	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1	105346411	OQAVOTYRCZUZIX-DTEKAOFQSA-N	299.283	-2.767	50	40	CAGB	
NC(=O)N/N=C\Cn1cc([N+](=O)[O-])c(=O)[nH]c1=O	4915658	JQVWNPMCWBAFKT-OQYWKCLKSA-N	256.178	-1.901	50	40	CAGB	
NC(=O)N/N=C/C(=N\NC(N)=O)[C@@H](O)[C@@H](O)[C@@H](O)CO	8964480	GVIQLIUQGMZZEW-NKLXXPASSA-N	292.252	-4.260	50	40	CAGB	
C=CCN1C(=O)/C(=C\NNC(N)=O)C(=O)NC1=S	16138321	UYNBEYNELHYKMU-PLNGDYQASA-N	269.286	-1.528	50	40	CAGB	
C[C@H](O)C/C=N\NC(=O)C(=O)N/N=C\C[C@@H](C)O	104378866	KFILWLMGJAVTHF-IEILGPDOSA-N	258.278	-1.268	50	40	CAGB	
O=C(NN[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O)c1cccnc1	253563160	FCOKRFHKWBSVEV-UYAYMFIHSA-N	269.257	-2.245	50	40	CAGB	
NNC(=O)c1nnn(CCc2ccccc2)c1C(=O)NN	1647418	ACILKGLZDJBEMO-UHFFFAOYSA-N	289.299	-1.272	50	40	CAGB	
CCOC(=O)CNNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411543	FCYHQZNGAWGWNP-BUJSFMDZSA-N	296.276	-4.394	50	40	CAGB	
O=c1[nH]cnc2c1ncn2[C@@H]1O[C@H](CCl)[C@H](O)[C@H]1O	5387415	YIAFNILTVCXJKT-GAWUUDPSSA-N	286.675	-1.022	50	40	CAGB	
CCOC1=C(C#N)C(=O)N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O1	5663937	PQKNNVVOSRAPLW-OKJYPTKPSA-N	270.241	-1.649	50	40	CAGB	
CCCCOC[C@@H](O)CC(C(=O)NN)C(=O)NN	4610931	HMUCXTINGRVBDW-ZETCQYMHSA-N	262.310	-1.850	50	40	CAGB	
CCC(=O)N([C@@H]1CS(=O)(=O)C[C@@H]1O)N(C)C	217387532	ZBVSIYAVKJWEKN-SFYZADRCSA-N	250.320	-1.141	50	40	CAGB	
CC(=O)[C@H]1[C@@]2(O)OC(=O)CC2=C2C(=O)OC(=O)[C@@H]2[C@]1(C)O	100059689	MXHXGNZUVJIBGO-PNZRWIHMSA-N	296.231	-1.412	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	4216415	OQAVOTYRCZUZIX-BMFSKDJBSA-N	299.283	-2.767	50	40	CAGB	
O=C(CN1CCOCC1)NNCS(=O)(=O)O	5376187	KEDYHHFSZKUQIU-UHFFFAOYSA-N	253.280	-2.215	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccco1	16430107	CYRPQHYTFFXMKE-NIFUKBNQSA-N	288.256	-2.569	50	40	CAGB	
O=C(NNCc1ccccc1)[C@@H](O)[C@@H](O)[C@H](O)CO	5063192	RDYPBOROVFITQX-VWYCJHECSA-N	270.285	-2.118	50	40	CAGB	
O=C1NC(=O)C(=NNC(=O)[C@H](O)c2ccccc2)C(=O)N1	5731480	DTXWJUHTUPQLJL-MRVPVSSYSA-N	290.235	-1.442	50	40	CAGB	
CC(=O)N[C@H]1[C@@H](N=C=S)O[C@@H](CO)[C@@H](O)[C@@H]1O	62725311	WOOPLNBBEKGAOH-CBHQDSPSSA-N	262.287	-1.967	50	40	CAGB	
CN1C(=O)[C@H]2N=C(SCC(=O)NN)N[C@H]2N(C)C1=O	16189011	DBGDARDPRZMVNA-WDSKDSINSA-N	286.317	-2.113	50	40	CAGB	
NNC(=O)CN1C(=O)c2ccccc2S1(=O)=O	3211917	OXVFMKOOFDMHCD-UHFFFAOYSA-N	255.255	-1.179	50	40	CAGB	
O=C1NC(=O)[C@@H](CSSC[C@@H]2NC(=O)NC2=O)N1	14113762	UIYAHRZHPCKKEF-ZXZARUISSA-N	290.326	-1.216	50	40	CAGB	
O=C(Cc1nnn[nH]1)NNS(=O)(=O)c1ccccc1	18192083	WVHQEWXEFWAFDW-UHFFFAOYSA-N	282.285	-1.248	50	40	CAGB	
N[C@H](CSS(=O)(=O)C[C@H](N)C(=O)O)C(=O)O	1623384	RXQXJZDPDXVIEN-DMTCNVIQSA-N	272.304	-2.127	50	40	CAGB	
NNC(=O)CNC(=O)CNC(=O)c1ccccc1	3661003	RVMFPQRCQKLMQD-UHFFFAOYSA-N	250.258	-1.478	50	40	CAGB	
COc1ccc(S(=O)(=O)NCC(=O)NN)cc1	8158234	VEHSWYZQGDXMAP-UHFFFAOYSA-N	259.287	-1.037	50	40	CAGB	
C[C@@H]1O[C@H](NNC(=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@@H]1O	245297197	PWFXIMBTWDHNQR-FMLVPGBNSA-N	298.295	-1.546	50	40	CAGB	biogenic
NC(=O)N/N=C/c1cc(/C=N/NC(N)=O)c(N)cc1N	4235291	SJTALAVWLHTWSN-FDOALMFVSA-N	278.276	-1.145	50	40	CAGB	
NNC(=O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1	15021543	ACIZRHXWTHRQBK-PSASIEDQSA-N	285.325	-1.200	50	40	CAGB	
CC(=O)NNC(=O)CN(CC(=O)NNC(C)=O)N=O	104330248	RRJTYMLXXWIPDX-UHFFFAOYSA-N	274.237	-2.696	50	40	CAGB	
CC(=O)N[C@H]1CCC[C@H](CC(C(=O)NN)C(=O)NN)C1	1679087	JDBLKVXTHQPSSH-IUCAKERBSA-N	285.348	-1.333	50	40	CAGB	
NCC(=O)N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O	1742284	HLYHQXXEXCEMQD-CRCLSJGQSA-N	297.358	-1.692	50	40	CAGB	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1cccnc1	4838311	HBQKBRKBONOBMU-FOKACVKASA-N	299.283	-2.884	50	40	CAGB	
CO[C@H]1O[C@@H]([C@H](O)C(=O)NNc2ccccc2)[C@@H](O)[C@@H]1O	4530837	CIXSAMRBAINFOX-OBBGECFZSA-N	298.295	-1.416	50	40	CAGB	
CC(=O)NNC(=O)CCCCC(=O)NNC(C)=O	102629130	HQUUVVMNROIQPJ-UHFFFAOYSA-N	258.278	-1.119	50	40	CAGB	
C=CCNC(=S)NNC(=O)CN1CCOCC1	15019145	QXMBUWASQQTBSB-UHFFFAOYSA-N	258.347	-1.000	50	40	CAGB	
CNC(=S)NNC(=O)[C@@H]1CCCN(S(C)(=O)=O)C1	17023539	KOUWGQCYTJLRAE-SSDOTTSWSA-N	294.402	-1.217	50	40	CAGB	
CC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1N=C=S	242701867	WOOPLNBBEKGAOH-ZTKNNBQKSA-N	262.287	-1.967	50	40	CAGB	
O=C(CNc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccco1	56015	DHCBUZBYWPRBPM-UUILKARUSA-N	278.228	-1.387	50	40	CAGB	
C[N+](C)(C)CC(=O)N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4744343	VKYCAEXJQICLQV-ZEEYEJGYSA-O	294.328	-3.770	50	40	CAGB	
CN(C)N(C(=O)CCl)[C@H]1CS(=O)(=O)C[C@@H]1O	40177651	AVJCIEUYVYFNFE-BQBZGAKWSA-N	270.738	-1.312	50	40	CAGB	
O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1	40177690	XDWOTLVHABDHNW-BDAKNGLRSA-N	296.776	-1.161	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	13539996	OQAVOTYRCZUZIX-RUMGPLOHSA-N	299.283	-2.767	50	40	CAGB	
Nc1nonc1C(=O)NN=C1C(=O)NC(=O)NC1=O	16382858	ZGKCIJYGVGRKJA-UHFFFAOYSA-N	267.161	-2.896	50	40	CAGB	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O)c1cccnc1	4018080	FCOKRFHKWBSVEV-DKIAZLNASA-N	269.257	-2.245	50	40	CAGB	
CN(N=O)C(=O)N[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	242390255	AGRCPNMCOXLKFO-JRTVQGFMSA-N	265.222	-3.048	50	40	CAGB	
NNC(=O)c1ncn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1N	4430486	BZVFWODOSCEYTH-PXMDKTAGSA-N	273.249	-3.320	50	40	CAGB	
NNC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	3064415	ZNCVCDONTDKDNY-HTQZYQBOSA-N	280.288	-2.295	50	40	CAGB	
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@H](CO)[C@H](O)[C@@H]1O	216307541	WOOPLNBBEKGAOH-NXRLNHOXSA-N	262.287	-1.967	50	40	CAGB	
Cn1ccnc1C(=O)NN[C@H]1CCS(=O)(=O)C1	4002697	FPELPKYNTSGYBE-ZETCQYMHSA-N	258.303	-1.158	50	40	CAGB	
NNC(=O)C(=NNc1ccccc1C(=O)NN)C(=O)NN	97951548	XVJXPKXXOGTSEB-UHFFFAOYSA-N	294.275	-2.962	50	40	CAGB	
CC[C@H]1[C@@](C)(O)NC(=O)[C@]12C(=O)NC(N)=C2C#N	100253184	FRHBXASFXOPUMH-FZYJTZEISA-N	250.258	-1.339	50	40	CAGB	
CC(=O)/C=N/NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	104188137	TYOYLMINGGGHEJ-ZYOJHMBASA-N	264.234	-3.887	50	40	CAGB	
O=C(Cc1nnc(O)[nH]c1=O)N/N=C/c1ccncc1	56035	FZXJDIWNAYSAKO-AWNIVKPZSA-N	274.240	-1.042	50	40	CAGB	
Nc1ccc(C(=O)NN[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	17265011	JRFHYOXVIIDVSB-MWGHHZFTSA-N	283.284	-2.058	50	40	CAGB	
N[C@H](CS(=O)(=O)SC[C@H](N)C(=O)O)C(=O)O	1623385	RXQXJZDPDXVIEN-IUYQGCFVSA-N	272.304	-2.127	50	40	CAGB	
C[C@H](N)C(=O)N1C[C@@H](CCCB(O)O)[C@@](N)(C(=O)O)C1	1560403865	ZZJLMZYUGLJBSO-VAOFZXAKSA-N	287.125	-2.173	50	40	CAGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C/c1ccncc1	55941	ZEWMHWLZIPKSRH-VGOFMYFVSA-N	288.267	-1.064	50	40	CAGB	
CNC(=S)NNC(=O)C(=O)NNC(=S)NC	5412936	LIWXARDNUDJAGZ-UHFFFAOYSA-N	264.336	-2.763	50	40	CAGB	
CO[C@@H]1O[C@H](CNC(=O)N(C)N=O)[C@H](O)[C@H](O)[C@@H]1O	5158651	OUCIYSAZKJKJOJ-IMFYSGRJSA-N	279.249	-2.237	50	40	CAGB	
O=C(NNCCO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411556	QJHNQRUKUKDRKG-JWXFUTCRSA-N	254.239	-4.965	50	40	CAGB	
C=CCNC(=O)C/C(C)=N/NC(=O)C(=O)NCCO	14922465	JPULIFPJDDYEON-RIYZIHGNSA-N	270.289	-1.721	50	40	CAGB	
C[N+](C)(C)CC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	6519555	VKYCAEXJQICLQV-LDYFXWGJSA-O	294.328	-3.770	50	40	CAGB	
O[C@H]1O[C@H](CI)[C@H](O)[C@H](O)[C@@H]1O	584578885	HOPLQCPVSBDZRN-URLGYRAOSA-N	290.053	-1.779	50	40	CAGB	
Cn1c(=O)c(C#N)cn(C[C@H]2CC(C(=O)NN)=NO2)c1=O	1388964	BTAHEFRCSAPEEN-SSDOTTSWSA-N	292.255	-2.447	50	40	CAGB	
O=C1NC(=O)C(=CNNC(=O)c2ccco2)C(=O)N1	12062389	VODILSUXHPLCSX-UHFFFAOYSA-N	264.197	-1.236	50	40	CAGB	
O=C(CCl)NNC(=O)Cn1nnc(N2CCCC2)n1	2576665	IXDJAGSCPFODJQ-UHFFFAOYSA-N	287.711	-1.341	50	40	CAGB	
Nc1ccn([C@H]2O[C@@H](CCl)[C@@H](O)[C@H]2O)c(=O)n1	3871107	BPGIZMWGUQVFSE-IHBLQFBFSA-N	261.665	-1.317	50	40	CAGB	
O=C(N/N=C/[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O	4018060	ZLFSQPGPNXCPPK-MAVBXQCESA-N	284.268	-1.817	50	40	CAGB	
COc1ccc(S(=O)(=O)NCC(=O)NN)cc1OC	409122550	ZLBYYYNERQCSEQ-UHFFFAOYSA-N	289.313	-1.028	50	40	CAGB	
N#CCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)C(=O)O	4538690	UUBKBVYLJKSEEO-PLYLEJGSSA-N	275.217	-3.470	50	40	CAGB	
O=C(CCc1n[nH]c(=O)[nH]c1=O)N/N=C\c1ccccn1	5009403	PVOKWUVTMUZJGZ-AUWJEWJLSA-N	288.267	-1.064	50	40	CAGB	
C[C@H]1O[C@@H](NNC(=O)c2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	5275468	PWFXIMBTWDHNQR-XNJIFUATSA-N	298.295	-1.546	50	40	CAGB	
O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1	40177689	XDWOTLVHABDHNW-RKDXNWHRSA-N	296.776	-1.161	50	40	CAGB	
NNC(=O)C(CCc1nnc(N)s1)C(=O)NN	4181151	KSZVMAILZALIRJ-UHFFFAOYSA-N	259.295	-2.351	50	40	CAGB	
CC(=O)N[C@@H]1[C@@H](N=C=S)O[C@@H](CO)[C@@H](O)[C@@H]1O	62725312	WOOPLNBBEKGAOH-ABXGFROZSA-N	262.287	-1.967	50	40	CAGB	
NNC(=O)COc1nsnc1N1CCOCC1	1093050	SDJZDETXECFBSL-UHFFFAOYSA-N	259.291	-1.257	50	40	CAGB	
C#CCn1c(NNC=O)nc2c1c(=O)n(C)c(=O)n2C	2531976	DCMUICOVMVBNJB-UHFFFAOYSA-N	276.256	-1.860	50	40	CAGB	
COC(CC(=O)NNC(=N)Cn1cncn1)OC	3470268	DRVGHHPUDKGVSD-UHFFFAOYSA-N	256.266	-1.115	50	40	CAGB	
O=C(NNCc1ccccc1)[C@H](O)[C@@H](O)[C@H](O)CO	5063191	RDYPBOROVFITQX-OUAUKWLOSA-N	270.285	-2.118	50	40	CAGB	
C[N+](C)(C)CC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4744340	VKYCAEXJQICLQV-YPMSQRTOSA-O	294.328	-3.770	50	40	CAGB	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1	13540000	OQAVOTYRCZUZIX-KYQVOVBHSA-N	299.283	-2.767	50	40	CAGB	
COC(=O)c1cc(B(O)O)cnc1O[C@@H]1CCN(C)C1	202744089	SXRKCWHYQDJOFU-SECBINFHSA-N	280.089	-1.369	50	40	CAGB	
N/C(=N\[N+](=O)[O-])NNC(=O)C(=O)N/N=C\c1ccoc1	33908442	QPQVNXCJYHGYEK-KMKOMSMNSA-N	283.204	-2.143	50	40	CAGB	
CC(C)COC[C@@H](O)C[C@@H](CCC(=O)NN)C(=O)NN	2252057	MTTQJDKBNJIKPP-ZJUUUORDSA-N	290.364	-1.214	50	40	CAGB	
O=CN(N[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217408890	OTJITHKOLNTJLJ-BDAKNGLRSA-N	296.370	-1.676	50	40	CAGB	
O=C(N/N=C/c1ccco1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4863246	NDZBOZIGMYQDKG-KPMZIQKMSA-N	288.256	-2.834	50	40	CAGB