smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cc(C(=O)OCC[C@@H](N)C(=O)O)cc(O)c1O	2356528692	DOGIWBIDAAYBPO-SSDOTTSWSA-N	285.252	0.065	10	1	CCCF	
CNc1nc(=O)n([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	28260374	CULIUQSQFSCPGF-IWSPIJDZSA-N	280.288	0.552	10	1	CCCF	
CCc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@@H]2F)c(=O)[nH]c1=O	84652273	UIWCPOSNSDHSCW-IBCQBUCCSA-N	299.262	0.006	10	1	CCCF	
NCC(=O)Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O	26848981	KPDPSCPHTZLGNR-UHFFFAOYSA-N	295.298	0.941	10	1	CCCF	
COC(=O)CNC[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1N=[N+]=[N-]	73371289	RGCIXWFJORIFLZ-QRYDPKPESA-N	286.288	0.304	10	1	CCCF	
COC(=O)CCN1Cc2c(O)c(O)c(O)c(C)c2C1=O	2356811805	BGIAKTACAGZXJN-UHFFFAOYSA-N	281.264	0.631	10	1	CCCF	
COc1nc(=O)n([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	5541358	INEFBFVRASRYAP-VGMNWLOBSA-N	281.272	0.519	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@H](O)[C@@H]1O	2356507341	RXKJUJBLHWQKCA-SUHUHFCYSA-N	280.276	0.538	10	1	CCCF	
CC(C)Cn1nnc2c1C(=O)c1cnncc1C2=O	29123756	QOVAUBWYDGPSKT-UHFFFAOYSA-N	257.253	0.500	10	1	CCCF	
COc1cc2cc(C(N)=O)cc(=O)c(O)c2c(O)c1O	1857535727	SMNOQCUOVUJJOK-UHFFFAOYSA-N	277.232	0.424	10	1	CCCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2cc(Cl)c(=O)[nH]c2=O)C[C@@H]1O	33494016	NMSKSKMVOZYHDH-RRKCRQDMSA-N	287.663	0.149	10	1	CCCF	
NCCCCNCCCNC(=O)c1ccc(O)c(O)c1	95636059	IMDGSDQDBBVVDA-UHFFFAOYSA-N	281.356	0.546	10	1	CCCF	in-vitro
COc1nc(=O)n([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	17261197	INEFBFVRASRYAP-YIZRAAEISA-N	281.272	0.519	10	1	CCCF	
Cc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])C2)c(=O)[nH]c1=O	27552874	ZVTKAIRGLLTGLO-IWSPIJDZSA-N	265.273	0.467	10	1	CCCF	
CCC[C@]1(O)O[C@](O)(CCC(=O)O)C(C(=O)O)=C1C	1772634419	AQVFTJMQKPIENC-NWDGAFQWSA-N	274.269	0.460	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)OC(C(=O)O)C(=O)O	13532102	URLZWXXTZHVFBD-DUXPYHPUSA-N	282.204	0.192	10	1	CCCF	endogenous,in-man
COc1c(CO)c2c(n(C)c1=O)C(=O)c1ccccc1C2=O	14586987	PVLVGAVXXNMXPT-UHFFFAOYSA-N	299.282	0.662	10	1	CCCF	biogenic,in-vitro
O=C(NCCN1CCCC1)c1cc(O)c(O)cc1O	84742029	BYAQYNBEMIPHJL-UHFFFAOYSA-N	266.297	0.629	10	1	CCCF	
O[C@H]1[C@H]2c3cc4c(cc3N3CCC(=C[C@H]1O)[C@@H]23)OCO4	2356462966	KQAOMBGKIWRWNA-SDJAHQOYSA-N	273.288	0.753	10	1	CCCF	
COc1c2c(cc3c1C(=O)[C@@H](O)[C@@H](C)C3=O)OCO2	2356708941	IZRMTPMOLPDUSJ-RRAGMBSWSA-N	264.233	0.800	10	1	CCCF	
[N-]=[N+]=C(C(=O)N1CCCC1=O)S(=O)(=O)c1ccccc1	5836946	QPXINKPAZPNZCL-UHFFFAOYSA-N	293.304	0.238	10	1	CCCF	
CN1C(=O)C(=CNCc2ccccn2)C(=O)N(C)C1=O	49110000	RMVOUGQNNNYHHP-UHFFFAOYSA-N	274.280	0.106	10	1	CCCF	
[N-]=[N+]=NC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2O[C@H]21	13099337	UOZMKJZGCQCPNO-XJCFNFQFSA-N	274.244	0.384	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H]1O	14951511	RXKJUJBLHWQKCA-ZIEFYORRSA-N	280.276	0.538	10	1	CCCF	
CN1CCN(CC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1	13585729	BDXPEDOVKZFDSG-UHFFFAOYSA-N	295.295	0.436	10	1	CCCF	
O=C(O)c1ccc2nc3cc(O)c(O)cc3c(=O)n2c1	27865281	VVKLYXOTAGVZJH-UHFFFAOYSA-N	272.216	0.957	10	1	CCCF	
CC1=NC(=O)N[C@@H](c2ccc(O)c(O)c2)[C@H]1[N+](=O)[O-]	169689270	HHPHCUFNOYEUSG-UWVGGRQHSA-N	265.225	0.968	10	1	CCCF	
NCC(=O)N1[C@H](c2ccccc2O)SC[C@H]1C(=O)O	71317673	CUZMMNLHWFJWNN-KWQFWETISA-N	282.321	0.378	10	1	CCCF	
CC1(C)c2cc(O)c(O)cc2CCN1C(CO)CO	14722978	LDGAGXLAAMIOGV-UHFFFAOYSA-N	267.325	0.544	10	1	CCCF	biogenic,in-vitro
[N-]=[N+]=N[C@H]1[C@H](F)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	26287085	YVLPMCHNDGQXQL-AKEPGGOCSA-N	294.250	0.315	10	1	CCCF	
O=C1C2=NCN[C@H]3CCN4C(=C23)c2c(c[nH]c21)C[C@@H]4C(=O)O	2356720514	BWNDFVAUUSWIHO-JGVFFNPUSA-N	298.302	0.007	10	1	CCCF	
CC(=O)N(C(C)=O)n1nc2c(n1)C(=O)c1ccccc1C2=O	1863709	OXHHRUSWVJUTGK-UHFFFAOYSA-N	298.258	0.085	10	1	CCCF	
O=C1C2=NCCS(=O)(=O)[C@@H]2C(=O)c2c(O)cccc21	169721090	JSBIBUPRRSMZED-LBPRGKRZSA-N	279.273	0.009	10	1	CCCF	
O=C(O)C[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356581897	PMKQSEYPLQIEAY-SNVBAGLBSA-N	296.231	0.582	10	1	CCCF	
Cc1cn([C@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	3782498	SZDHPCIIVLDJJD-IWSPIJDZSA-N	281.272	0.051	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@@H]1O	2356507334	RXKJUJBLHWQKCA-QKCSRTOESA-N	280.276	0.538	10	1	CCCF	
Cc1c(C(=O)OS(=O)(=O)O)cc(O)c(O)c1O	95626123	XRHMVNYIWRBFDB-UHFFFAOYSA-N	264.211	0.071	10	1	CCCF	in-man
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	26820905	LDOLZPLGBOMIJY-XGEHTFHBSA-N	281.272	0.192	10	1	CCCF	
COC(=O)[C@H](C)N1Cc2c(O)c(O)c(O)c(C)c2C1=O	2356836855	LEKZUYHQMFKATF-LURJTMIESA-N	281.264	0.629	10	1	CCCF	
O=C1c2coc(CO)c2C(=O)c2c(O)ccc(O)c21	13328057	VTNVITVPYSHXGH-UHFFFAOYSA-N	260.201	0.959	10	1	CCCF	biogenic,in-vitro
O=C(CCN1CCOCC1)c1ccc(O)c(O)c1[N+](=O)[O-]	13677663	DIXSJTHTKSTVSJ-UHFFFAOYSA-N	296.279	0.911	10	1	CCCF	
CC(=O)NCCCNC[C@H](O)c1ccc(O)c(O)c1	27715338	JPWXFMHPYJXHQC-ZDUSSCGKSA-N	268.313	0.247	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CCO)O2)c(=O)[nH]c1=O	40471835	ZUYSJOBAOKXRAG-VGMNWLOBSA-N	281.272	0.194	10	1	CCCF	
NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](C(=O)O)N2	2474446	ILJBOVQNAKDIKN-YGOYTEALSA-N	294.332	0.872	10	1	CCCF	
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@H]2O	587533255	PCBPJSPNBIPEFN-ZBFHGGJFSA-N	286.283	0.782	10	1	CCCF	
COc1nc(=O)n([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	17261191	INEFBFVRASRYAP-HLTSFMKQSA-N	281.272	0.519	10	1	CCCF	
O=c1ccc2cc(OS(=O)(=O)O)c(O)c(O)c2o1	168913227	QDEHAGXIUZDCFP-UHFFFAOYSA-N	274.206	0.386	10	1	CCCF	
COc1nc(=O)n([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	17261194	INEFBFVRASRYAP-IWSPIJDZSA-N	281.272	0.519	10	1	CCCF	
CNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O	28474094	DINZQQQPENKSFZ-UHFFFAOYSA-N	255.233	0.545	10	1	CCCF	
COC(=O)CNC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1N=[N+]=[N-]	73371291	RGCIXWFJORIFLZ-BEYHFKMWSA-N	286.288	0.304	10	1	CCCF	
O=c1ccc2cc(O)c(O)c(OS(=O)(=O)O)c2o1	14776274	DSQXAANPFKUWBH-UHFFFAOYSA-N	274.206	0.386	10	1	CCCF	
O=C1NC(=S)N=C(O)/C1=C/c1ccc(OCCO)cc1	45287048	YEKZVPRXPYLRMG-UHFFFAOYSA-N	292.316	0.812	10	1	CCCF	
C[C@@H]1OC(=O)[C@H](O)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356736664	GAKVKJFTNYQYDY-HAGUPOPPSA-N	294.259	0.329	10	1	CCCF	
CC1=NC(=O)N[C@H](c2ccc(O)c(O)c2)[C@@H]1[N+](=O)[O-]	169689269	HHPHCUFNOYEUSG-NXEZZACHSA-N	265.225	0.968	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](n2ccc(NO)nc2=O)O[C@H]1CO	42877949	LZPJJZSLQLYIBN-CHKWXVPMSA-N	268.233	0.003	10	1	CCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CF)O2)c(=O)[nH]c1=O	29406658	CPUFEULDVSBQTH-BWZBUEFSSA-N	269.236	0.781	10	1	CCCF	
C[C@@H]1CC[C@@H]2C(=O)C(=O)C[C@@H]2[C@@]2(C)[C@H]1[C@H](O)C[C@H]2O	2356534190	XWFQUZCJZAAVIF-URANUNNUSA-N	266.337	0.939	10	1	CCCF	
CC1=CN2[C@H](NC1=O)OC[C@H]1O[C@@H]2C[C@@H]1N=[N+]=[N-]	29559159	SWQWRFVKAGUJTR-WHQQTDPMSA-N	251.246	0.430	10	1	CCCF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@H]2O	587533248	PCBPJSPNBIPEFN-GDBMZVCRSA-N	286.283	0.782	10	1	CCCF	
C[C@H](CCCO)NC[C@@H](O)c1ccc(O)c(O)c1	27730111	XPTKVVKMVNVRSK-NOZJJQNGSA-N	255.314	0.882	10	1	CCCF	
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)OCCCCO	72180832	OQFMCTCEJXGKAJ-JTQLQIEISA-N	269.297	0.283	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO	13409610	NOHROAYVCRHDHO-LXOKAJLYSA-N	254.238	0.007	10	1	CCCF	biogenic,in-vitro
COc1ccccc1[C@@H]1CC(=O)NC(NC(C)=O)=N1	6868732	LWMXFJRDMGZQEV-JTQLQIEISA-N	261.281	0.748	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@H]1c1ccc(O)cc1O	1911586300	NUJRTDCJFCZEFL-JTQLQIEISA-N	275.224	0.475	10	1	CCCF	
COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(=O)C(=O)C[C@H]1C	169727389	RHTVEOLOMRDENY-RWBAJPLHSA-N	276.244	0.945	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1ccc(N)nc1=O	6524755	JLLDZGIYPIBFAR-CHKWXVPMSA-N	268.302	0.501	10	1	CCCF	
Nc1ccc(-n2nc3c(=O)[nH]c4ccccc4n3c2=O)cc1	13580735	AOSIIYWGYQNPBJ-UHFFFAOYSA-N	293.286	0.909	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	40690537	LDOLZPLGBOMIJY-HXFLIBJXSA-N	281.272	0.192	10	1	CCCF	
Nc1nc(N)c2nc(-c3ccc(O)c(O)c3)cnc2n1	28711057	RENIFQAUBSYIID-UHFFFAOYSA-N	270.252	0.662	10	1	CCCF	
C[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O	2356368548	MFQVELSUFGMXTC-OLLQQOEVSA-N	254.194	0.531	10	1	CCCF	
COc1cc2c3c(cc[n+](C)c3c1O)NC(=O)C2=O	169390887	TYWUSWITXDRJBN-UHFFFAOYSA-O	259.241	0.513	10	1	CCCF	
Cc1cn([C@H]2C[C@@H](CN=[N+]=[N-])[C@H](O)C2)c(=O)[nH]c1=O	34225353	ZVTKAIRGLLTGLO-XHNCKOQMSA-N	265.273	0.467	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)CC[C@H]1O	238752340	XYGMVEGBGQSULF-ZDUNEYOCSA-N	280.276	0.538	10	1	CCCF	
COC(=O)COC(=O)C=Cc1ccc(O)c(O)c1	2356535501	BTLDPXVDOAPOIR-UHFFFAOYSA-N	252.222	0.827	10	1	CCCF	
O=C(Cc1ccc2ccccc2c1)C(=O)[C@@H](O)CO	473087583	KSRLKMKDXRGWHX-AWEZNQCLSA-N	258.273	0.874	10	1	CCCF	
Nc1ncc(/C=C\c2cc(O)c(O)c(O)c2)c(N)n1	40767519	NZHFDSLFUBOCRU-UPHRSURJSA-N	260.253	0.928	10	1	CCCF	
CSc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27090926	XHTFZFSIWJXCSZ-ATRFCDNQSA-N	299.312	0.217	10	1	CCCF	
COc1ccc2c(c1)S(=O)(=O)NCN2CCF	45358117	KWCDCFICSOKFNO-UHFFFAOYSA-N	260.290	0.721	10	1	CCCF	
N[C@@H](CCOC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	13352825	LZLSTORCTUAAEH-LXOKAJLYSA-N	281.264	0.456	10	1	CCCF	biogenic,in-vitro
C[C@@]1(O)C(=O)OC[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356420826	OPURFTKJCNDEDB-RISCZKNCSA-N	294.259	0.331	10	1	CCCF	
O=c1[nH]c(=O)c2nnc(/N=N/Cc3ccc(O)cc3)nc2[nH]1	169688298	POOKDTFDLBMHKQ-QGOAFFKASA-N	299.250	0.391	10	1	CCCF	
C[C@H]1CN([C@@H]2C[C@H](CO)[C@H](N=[N+]=[N-])C2)C(=O)NC1=O	28527355	VHNZHXYJJWWOKI-JQCXWYLXSA-N	267.289	0.624	10	1	CCCF	
COC(=O)c1cc2cc(C=O)c(O)c(O)c2c(=O)o1	238764746	OUMLYNWHQCVPQA-UHFFFAOYSA-N	264.189	0.803	10	1	CCCF	
O=C1C2=NCN[C@@H]3CCN4C(=C23)c2c(c[nH]c21)C[C@@H]4C(=O)O	2356720513	BWNDFVAUUSWIHO-HTQZYQBOSA-N	298.302	0.007	10	1	CCCF	
CC1(C)NC(=N)NC(=N)N1OCCc1ccc(N)cc1	45230948	JODWBXJNPGFXRH-UHFFFAOYSA-N	276.344	0.843	10	1	CCCF	
C[C@@H]1OC(=O)[C@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356736667	GAKVKJFTNYQYDY-YLJLNXRRSA-N	294.259	0.329	10	1	CCCF	
CCc1nc2c(nc1C)C(=O)c1nccnc1C2=O	27524382	KLFHQRKNDZPCNU-UHFFFAOYSA-N	254.249	0.913	10	1	CCCF	
O=c1oc2c(c3c(O)c(O)c(O)cc13)O[C@@H](O)C(O)=C2	1857757723	ZTFPCJALRXTAHQ-GFCCVEGCSA-N	280.188	0.520	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@@H]1c1c(O)cc(O)cc1O	1911573087	VIUSCUGGHAQOJB-JTQLQIEISA-N	291.223	0.181	10	1	CCCF	
C[C@@H](CCC(=O)O)NC[C@H](O)c1ccc(O)c(O)c1	27558291	YFVVABDXSMXQKF-UFBFGSQYSA-N	269.297	0.974	10	1	CCCF	
[N-]=[N+]=N[C@@H]1[C@H](F)[C@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	40447384	YVLPMCHNDGQXQL-KQQCLRPBSA-N	294.250	0.315	10	1	CCCF	
C[C@H](CCCO)NC[C@H](O)c1ccc(O)c(O)c1	27730123	XPTKVVKMVNVRSK-RNCFNFMXSA-N	255.314	0.882	10	1	CCCF	
CC(=O)N[C@@H](CSC(=O)c1cccc(O)c1O)C(=O)O	220864674	AEHHBTDSMVLNMH-QMMMGPOBSA-N	299.304	0.561	10	1	CCCF	
COc1cc(O)c2c(c1)[C@]1(OC2=O)C(=O)C(=O)C[C@@H]1C	169727388	RHTVEOLOMRDENY-MDAAJZPYSA-N	276.244	0.945	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@@H]1c1ccc(O)cc1O	1911586301	NUJRTDCJFCZEFL-SNVBAGLBSA-N	275.224	0.475	10	1	CCCF	
Cc1cn([C@H]2S[C@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	6521118	VKGNWKDLBCZNCF-ZKWXMUAHSA-N	283.313	0.520	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](O)[C@H](CN=[N+]=[N-])C2)c(O)nc1=O	253820036	ZVTKAIRGLLTGLO-CIUDSAMLSA-N	265.273	0.880	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	5941271	JVPFDOXMGPHRJG-JFWOZONXSA-N	276.260	0.367	10	1	CCCF	
Oc1cc2c(cc1O)[C@@]13C=C[C@H]4C[C@@H]1N(C[C@H]3O4)[C@H]2O	103001547	FDWPHYJBAWBJOF-VNFHWQNFSA-N	273.288	0.752	10	1	CCCF	
O=c1ccc2ccc(O)c(CN3CCNCC3)c2o1	22935154	SVDOEXWHGCMXMK-UHFFFAOYSA-N	260.293	0.904	10	1	CCCF	
C/C=C(\C(=O)NCC(=O)O)[C@@H](C)NCc1ccc(N)cc1	96283441	NJIAUXVFZOOXDJ-AWSYIDHJSA-N	291.351	0.894	10	1	CCCF	
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)CN=C1NO	299804660	RWAKOPRPPGBFSD-YIZRAAEISA-N	268.277	0.327	10	1	CCCF	
O=C1CN2Cc3ccc(N4CCOCC4)cc3N=C2N1	29204480	GWHFDVWDSLTWKF-UHFFFAOYSA-N	272.308	0.456	10	1	CCCF	
COc1cc2c(c(O)c1OC)[C@@](C)(C(=O)O)NCC2	14650405	IDKWLUCQFVMXJX-ZDUSSCGKSA-N	267.281	0.855	10	1	CCCF	
[N-]=[N+]=N[C@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	26287087	YVLPMCHNDGQXQL-XTWHOAMZSA-N	294.250	0.315	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1cnc2c(=O)[nH]cnc21	5954923	LYIMYZMUCXHUKQ-KORWRZNCSA-N	293.312	0.795	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)CC[C@H]1O	2356619233	XYGMVEGBGQSULF-YABSGUDNSA-N	280.276	0.538	10	1	CCCF	
CN(C)CCNC(=O)N1CCN(c2ccc(N)cc2)CC1	26173797	IMIKATBBGSFGAC-UHFFFAOYSA-N	291.399	0.662	10	1	CCCF	
CNc1nc(=O)n([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	6521461	CULIUQSQFSCPGF-DJLDLDEBSA-N	280.288	0.552	10	1	CCCF	
Oc1cc2c(cc1O)[C@@]13C=C[C@H]4C[C@@H]1N(C[C@H]3O4)[C@@H]2O	103001542	FDWPHYJBAWBJOF-MKBNDSBCSA-N	273.288	0.752	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1ccc(=O)[nH]c1=O	6524835	MTLMZZHJONFEOU-GKROBHDKSA-N	269.286	0.212	10	1	CCCF	
N=C1C=C2c3c(c[nH]c3C1=O)C[C@@H](C(=O)O)N2CCCO	238744149	AVTHRRQBEUZZAG-JTQLQIEISA-N	289.291	0.265	10	1	CCCF	
O=C1CC(=O)N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])N1	103214771	ZXBGQLHLFVKRTB-UHFFFAOYSA-N	266.169	0.271	10	1	CCCF	
[N-]=[N+]=N[C@]1(CO)O[C@@H](n2cc(C3CC3)nn2)[C@@H](F)[C@@H]1O	1857653140	AZYDTYFLPKFEKP-AXTSPUMRSA-N	284.251	0.382	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](CN=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	13585656	SZDHPCIIVLDJJD-HLTSFMKQSA-N	281.272	0.051	10	1	CCCF	
Nc1nc(N)c2ncc(-c3ccc(O)c(O)c3)nc2n1	28711089	USBFGEGDJQLDEG-UHFFFAOYSA-N	270.252	0.662	10	1	CCCF	
CC1=CN([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)CN=C1NO	26179839	RWAKOPRPPGBFSD-IWSPIJDZSA-N	268.277	0.327	10	1	CCCF	
N[C@@H](CCOC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356517497	LZLSTORCTUAAEH-VIFPVBQESA-N	281.264	0.456	10	1	CCCF	
Bc1cc(S)c(N)c2c1C(=O)c1ccccc1C2=O	2356705448	OACLDPCFLYEZNX-UHFFFAOYSA-N	267.118	0.591	10	1	CCCF	
COC(=O)[C@@H](C)N1Cc2c(O)c(O)c(O)c(C)c2C1=O	2356836856	LEKZUYHQMFKATF-ZCFIWIBFSA-N	281.264	0.629	10	1	CCCF	
CNc1ccn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n1	26172157	UWWRTDIZTFXDNX-BHNWBGBOSA-N	266.261	0.244	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@H]1c1ccc(O)c(O)c1	1911580298	CWPUGCYJFANTCD-JTQLQIEISA-N	275.224	0.475	10	1	CCCF	
O[C@H]1[C@H]2c3cc4c(cc3N3CCC(=C[C@H]1O)[C@H]23)OCO4	2356462963	KQAOMBGKIWRWNA-AQNFWKISSA-N	273.288	0.753	10	1	CCCF	
Cn1c(=O)c2nc(N=NN3CCCCC3)[nH]c2n(C)c1=O	254129569	RQGWQNHUKBEGFE-UHFFFAOYSA-N	291.315	0.445	10	1	CCCF	
Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)C=[N+]=[N-])cc1	26672013	WNOLGMUTIVXBHD-VIFPVBQESA-N	267.310	0.532	10	1	CCCF	
C[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O	95910071	MFQVELSUFGMXTC-KTCWOMIQSA-N	254.194	0.531	10	1	CCCF	biogenic,in-vitro
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	26826658	ZUYSJOBAOKXRAG-YIZRAAEISA-N	281.272	0.194	10	1	CCCF	
C[C@]1(O)c2[nH]c3ccccc3c2C(=O)C(=O)[C@]1(C)O	2356511062	WNTCGGSSMULYPM-KBPBESRZSA-N	259.261	0.892	10	1	CCCF	
COc1cc(O)c2c(c1)[C@@]1(OC2=O)C(=O)C(=O)C[C@@H]1C	169727387	RHTVEOLOMRDENY-DXRPGJJCSA-N	276.244	0.945	10	1	CCCF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(=O)[C@@H]1O	587476634	DFVRDCUIJACYMP-ZFWWWQNUSA-N	290.271	0.561	10	1	CCCF	
CCN(/N=N\c1nonc1OC)c1nonc1OC	102758300	SLLMOBZQBIQARH-ZROIWOOFSA-N	269.221	0.995	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](O)C(=O)O	2356645680	ADAGLACISJLISN-LLVKDONJSA-N	254.194	0.057	10	1	CCCF	
N[C@H](CCOC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356517496	LZLSTORCTUAAEH-SECBINFHSA-N	281.264	0.456	10	1	CCCF	
CCC1(c2ccc(O)c(O)c2)C(=O)NC(=O)NC1=O	196192518	NDDVAGKNEASBMV-UHFFFAOYSA-N	264.237	0.112	10	1	CCCF	
O[C@H]1C=C2CCN3c4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	238734760	KQAOMBGKIWRWNA-BSLXNSKLSA-N	273.288	0.753	10	1	CCCF	
O=C(O)C[C@H](OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356581896	PMKQSEYPLQIEAY-JTQLQIEISA-N	296.231	0.582	10	1	CCCF	
COc1ccc(N2CC[N+]3(CCNCC3)CC2)cc1	66111946	IGMYQLULRDDRIN-UHFFFAOYSA-N	262.377	0.935	10	1	CCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	26826654	ZUYSJOBAOKXRAG-IWSPIJDZSA-N	281.272	0.194	10	1	CCCF	
C[C@]1(O)C(=O)OC[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	14591745	OPURFTKJCNDEDB-UOLJMSNASA-N	294.259	0.331	10	1	CCCF	
C[C@H](CCC(=O)O)NC[C@@H](O)c1ccc(O)c(O)c1	27558290	YFVVABDXSMXQKF-PRHODGIISA-N	269.297	0.974	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H](O)CO	2356531857	NOHROAYVCRHDHO-VIFPVBQESA-N	254.238	0.007	10	1	CCCF	
O=C1C2=NCCS(=O)(=O)[C@H]2C(=O)c2ccccc21	169721089	VUUBEAPWDMQOAV-GFCCVEGCSA-N	263.274	0.304	10	1	CCCF	
C[C@@H]1CN([C@H]2C[C@H](CO)[C@H](N=[N+]=[N-])C2)C(=O)NC1=O	28527350	VHNZHXYJJWWOKI-LURQLKTLSA-N	267.289	0.624	10	1	CCCF	
CC(C)NC[C@@H](O)c1ccc2c(c1)NS(=O)(=O)N2	28759361	IIQCXXAOVMERGV-LLVKDONJSA-N	271.342	0.800	10	1	CCCF	
NCCCNCCCNC(=O)c1cccc(O)c1O	62235625	OJLWBCJWELTRCV-UHFFFAOYSA-N	267.329	0.156	10	1	CCCF	in-vitro
[N-]=[N+]=Cc1nc2cccc3c2c(c1C[C@H](N)C(=O)O)CC3	587210793	ICOPMRXBEITSME-NSHDSACASA-N	282.303	0.937	10	1	CCCF	
Cc1[nH]cnc1CSCCNC1=C([N+](=O)[O-])CCN1	27549795	OHOFEMJCYPWXRL-UHFFFAOYSA-N	283.357	0.980	10	1	CCCF	
CNc1nc(=O)n([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	28260378	CULIUQSQFSCPGF-YIZRAAEISA-N	280.288	0.552	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@@H]1n1ccc(=O)[nH]c1=O	6524727	MTLMZZHJONFEOU-CHKWXVPMSA-N	269.286	0.212	10	1	CCCF	
CN1C(=O)[C@H]2[C@@H](c3ccc(N(C)C)cc3)N(C)O[C@H]2C1=O	28647504	IFEVHBMXAXMNEW-YNEHKIRRSA-N	289.335	0.654	10	1	CCCF	
CC(C)C(=O)NCCNC[C@@H](O)c1ccc(O)c(O)c1	26960416	GKIGSXSLGFOQCN-CYBMUJFWSA-N	282.340	0.493	10	1	CCCF	
C[C@H](CCCN)NC[C@@H](O)c1ccc(O)c(O)c1	27712857	LSCMZWOYPDVORG-NOZJJQNGSA-N	254.330	0.848	10	1	CCCF	
N=[N+]=NCCOc1ccc(C[C@H](N)C(=O)O)cc1	263621117	VEKASIBNRYZXIE-JTQLQIEISA-O	251.266	0.570	10	1	CCCF	in-vitro
C[C@@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)O	2356368547	MFQVELSUFGMXTC-HGJMQJFTSA-N	254.194	0.531	10	1	CCCF	
O=C1CC(=O)[C@H]2C(=O)[C@H]1C[C@H](O)[C@H]2c1ccc(O)c(O)c1	957841248	MKOBWOXECWWQMP-FUVDCDGWSA-N	290.271	0.289	10	1	CCCF	
O=C(CO)CCC(=O)OCCc1ccc(O)c(O)c1	238786995	QDRWEYUSIPJDFT-UHFFFAOYSA-N	268.265	0.525	10	1	CCCF	
O=C1CC(=O)[C@H]2C(=O)[C@H]1C[C@H](O)[C@@H]2c1ccc(O)c(O)c1	957841257	MKOBWOXECWWQMP-YQIMVDQQSA-N	290.271	0.289	10	1	CCCF	
[N-]=[N+]=N[C@H]1[C@H](F)[C@H](CO)O[C@H]1n1cnc2c(N)ncnc21	26287080	YVLPMCHNDGQXQL-LKCKTBJASA-N	294.250	0.315	10	1	CCCF	
CC1=CN([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)CN=C1NO	26179835	RWAKOPRPPGBFSD-HLTSFMKQSA-N	268.277	0.327	10	1	CCCF	
COc1ccccc1[C@H]1CC(=O)NC(NC(C)=O)=N1	6868733	LWMXFJRDMGZQEV-SNVBAGLBSA-N	261.281	0.748	10	1	CCCF	
Cc1nnc(=O)[nH]c1/N=N/C[c-]1ccc(=O)c([N+](=O)[O-])c1	169688853	ZKRKMSQXRMJAGC-NTCAYCPXSA-N	289.231	0.745	10	1	CCCF	
COC(=O)CNC[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]	31896602	RGCIXWFJORIFLZ-ZQNVIIHSSA-N	286.288	0.304	10	1	CCCF	
Nc1ccccc1NC=C1C(=O)NC(=S)NC1=O	1857636700	WEKKASROYRXSDS-UHFFFAOYSA-N	262.294	0.096	10	1	CCCF	
NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2	2380203	ILJBOVQNAKDIKN-SBMIAAHKSA-N	294.332	0.872	10	1	CCCF	
C[C@@H](CCCN)NC[C@@H](O)c1ccc(O)c(O)c1	27712852	LSCMZWOYPDVORG-TVQRCGJNSA-N	254.330	0.848	10	1	CCCF	
O=c1c(=C/c2ccc(O)c(O)c2)/c1=C\c1ccc(O)c(O)c1	1857649557	GDHLOQVFTGKLON-YDWXAUTNSA-N	296.278	0.402	10	1	CCCF	
O=C1C[C@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@@H]2O	587533250	PCBPJSPNBIPEFN-GOEBONIOSA-N	286.283	0.782	10	1	CCCF	
Cc1c(/C=C/c2ccc(N(C)C)cc2)[n+]([O-])cn[n+]1[O-]	102778310	HZEDCEPODMXQKA-RMKNXTFCSA-N	272.308	0.893	10	1	CCCF	
COc1ccc2c(c1)[n+]([O-])c1ccc(N)cc1[n+]2[O-]	101003641	JJCXBDJDSIMBRD-UHFFFAOYSA-N	257.249	0.851	10	1	CCCF	
C[C@@H](CCCO)NC[C@@H](O)c1ccc(O)c(O)c1	27730104	XPTKVVKMVNVRSK-TVQRCGJNSA-N	255.314	0.882	10	1	CCCF	
Cc1cc(O)c2c(c1)C(=O)[C@H]1CC[C@@H](O)[C@H](O)[C@@H]1C2=O	85554730	OEZMHQNJYJWBLC-PRXFWLEBSA-N	276.288	0.828	10	1	CCCF	
C[C@H](CCCN)NC[C@H](O)c1ccc(O)c(O)c1	27712865	LSCMZWOYPDVORG-RNCFNFMXSA-N	254.330	0.848	10	1	CCCF	
CC(=O)c1cccc2c1C(=O)C(=N)C(C(N)=O)=C2O	2356449792	YKJQUOFKMCKKGM-UHFFFAOYSA-N	258.233	0.860	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@H]1c1c(O)cc(O)cc1O	1911573088	VIUSCUGGHAQOJB-SNVBAGLBSA-N	291.223	0.181	10	1	CCCF	
CC(=O)NCCCNC[C@@H](O)c1ccc(O)c(O)c1	27715331	JPWXFMHPYJXHQC-CYBMUJFWSA-N	268.313	0.247	10	1	CCCF	
C[C@@H]1OC(=O)[C@@H](O)[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356736666	GAKVKJFTNYQYDY-WCDAPOTHSA-N	294.259	0.329	10	1	CCCF	
CNC(=O)C1=C(C)NC(=S)N[C@H]1c1ccccc1O	45286967	DKWKESLONBVCEV-NSHDSACASA-N	277.349	0.931	10	1	CCCF	
CC1=NC(=O)N[C@@H](c2ccc(O)c(O)c2)[C@@H]1[N+](=O)[O-]	169689268	HHPHCUFNOYEUSG-VHSXEESVSA-N	265.225	0.968	10	1	CCCF	
CC(C)C(=O)NCCNC[C@H](O)c1ccc(O)c(O)c1	26960427	GKIGSXSLGFOQCN-ZDUSSCGKSA-N	282.340	0.493	10	1	CCCF	
COc1c2c(cc3c1C(=O)[C@H](O)[C@H](C)C3=O)OCO2	2356708940	IZRMTPMOLPDUSJ-GPXNAGAYSA-N	264.233	0.800	10	1	CCCF	
CN(C)c1ccc(CN(CC(=O)O)C(=O)C(=O)O)cc1	42921763	MNKCDQFEAKSTPU-UHFFFAOYSA-N	280.280	0.250	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)S2)c(=O)[nH]c1=O	26671064	KGKYEDCGIJYAPF-RNJXMRFFSA-N	283.313	0.520	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO	6524036	ZGTVUJJJVGOODR-RRKCRQDMSA-N	287.663	0.149	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(F)nc(N)nc32)O[C@H]1CO	72118581	RSRMYXYZUMALMQ-SRQIZXRXSA-N	294.250	0.506	10	1	CCCF	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H]2O[C@H]12	136632139	UOZMKJZGCQCPNO-HUEBKHCJSA-N	274.244	0.384	10	1	CCCF	
O=C(O)c1cc(O)c(O)c(CCP(=O)(O)O)c1	29251787	RPEHOQPIOJRIRA-UHFFFAOYSA-N	262.154	0.516	10	1	CCCF	
Cc1nc2c(n1CCO)C(=O)c1ccccc1C2=O	13216721	SWGVICOPURUAFY-UHFFFAOYSA-N	256.261	0.959	10	1	CCCF	
CCC[C@@]1(O)O[C@@](O)(CCC(=O)O)C(C(=O)O)=C1C	1772634418	AQVFTJMQKPIENC-NEPJUHHUSA-N	274.269	0.460	10	1	CCCF	
NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](C(=O)O)N2	15446359	ILJBOVQNAKDIKN-AUTRQRHGSA-N	294.332	0.872	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)nc(F)nc32)O[C@@H]1CO	45337459	CSLJTWSJDDYKNW-KVQBGUIXSA-N	294.250	0.506	10	1	CCCF	
[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@H]12	6080346	UOZMKJZGCQCPNO-HGOUYRHRSA-N	274.244	0.384	10	1	CCCF	
CCCc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27708853	BRFSKODPZOCAPF-BBBLOLIVSA-N	295.299	0.448	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)OC1[C@@H](O)CC[C@@H]1O	2356619232	XYGMVEGBGQSULF-QWRGUYRKSA-N	280.276	0.538	10	1	CCCF	
C[n+]1cccc(C(=O)NCCc2ccc(O)c(O)c2)c1	27563366	RXHNGWIERFWDGX-UHFFFAOYSA-O	273.312	0.895	10	1	CCCF	
CCC[C@@]1(O)O[C@](O)(CCC(=O)O)C(C(=O)O)=C1C	1772634421	AQVFTJMQKPIENC-VXGBXAGGSA-N	274.269	0.460	10	1	CCCF	
CSc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	6485400	XHTFZFSIWJXCSZ-SHYZEUOFSA-N	299.312	0.217	10	1	CCCF	
CCOC(=O)c1c(C)noc1/N=N/N(CCO)CCO	1658243	OYOHUMOSTXALBF-WYMLVPIESA-N	286.288	0.445	10	1	CCCF	
[N-]=[N+]=N[C@@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H]1F	169321051	YVLPMCHNDGQXQL-NYWFAOHYSA-N	294.250	0.315	10	1	CCCF	
COc1c(C)cc2c(c1O)[C@@H](CO)N(C(C)=O)[C@@H](CO)C2	2356324585	RTJBCLXCHUFISA-VXGBXAGGSA-N	295.335	0.508	10	1	CCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	6521284	LDOLZPLGBOMIJY-XAVMHZPKSA-N	281.272	0.192	10	1	CCCF	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1S	473089257	KRDBVMUNLWFQGY-UHFFFAOYSA-N	279.346	0.802	10	1	CCCF	
C[C@@H]1COC(=O)[C@@H](O)[C@H]1c1ccc(CO)c(O)c1O	34892362	NJZFGSWJVGTAJR-JSTDYGSISA-N	268.265	0.228	10	1	CCCF	
CN1CCN(Cc2c(O)ccc(C=O)c2O)CC1	23361160	PKFWLRMCEFLDDK-UHFFFAOYSA-N	250.298	0.658	10	1	CCCF	
C[C@H]1CN([C@H]2C[C@H](CO)[C@H](N=[N+]=[N-])C2)C(=O)NC1=O	28527352	VHNZHXYJJWWOKI-UYXSQOIJSA-N	267.289	0.624	10	1	CCCF	
O=C1c2ccncc2C(=O)c2c1ccn2CCN1CC1	71341671	HGMPCRRKUUVZRP-UHFFFAOYSA-N	267.288	0.974	10	1	CCCF	
CO[C@@H]1CCC(=O)NC(=O)[C@@H](O)Cc2cc(O)c(O)cc21	14689973	WJFJWQGKFWQXLB-NWDGAFQWSA-N	295.291	0.125	10	1	CCCF	
COc1c(C)cc2c(c1O)[C@H](CO)N(C(C)=O)[C@H](CO)C2	2356324583	RTJBCLXCHUFISA-RYUDHWBXSA-N	295.335	0.508	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@H]1c1ccc(O)c(O)c1O	1911573426	ZPBSBCHWCYZAAZ-QMMMGPOBSA-N	291.223	0.181	10	1	CCCF	
NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](C(=O)O)N2	4132377	ILJBOVQNAKDIKN-HOTUBEGUSA-N	294.332	0.872	10	1	CCCF	
O=C1NC(=S)NC(=O)C1=C/C=C/c1cccnc1	1857645128	YHNNYZJHKOLXBZ-HNQUOIGGSA-N	259.290	0.552	10	1	CCCF	
O=C(/C=C\c1ccc(O)c(O)c1)OC[C@@H](O)CO	205352087	NOHROAYVCRHDHO-MDHMXLOGSA-N	254.238	0.007	10	1	CCCF	
COC(=O)[C@@H](C)NC(=O)CCc1ccc(O)c(O)c1	26638335	NLKAQWLSJYQKOX-MRVPVSSYSA-N	267.281	0.708	10	1	CCCF	
COCCOCCOC(=O)c1cc(O)c(O)c(O)c1	6483005	GMPDYHBNNREVKP-UHFFFAOYSA-N	272.253	0.623	10	1	CCCF	
CCCCn1nc2c(n1)C(=O)c1cnncc1C2=O	29123080	BRBRLDFWAFXYNB-UHFFFAOYSA-N	257.253	0.644	10	1	CCCF	
[N-]=[N+]=NC[C@H]1CN(c2ccc(S(N)(=O)=O)cc2)C(=O)O1	29404352	DKFBGKMEHSFZMP-QMMMGPOBSA-N	297.296	0.970	10	1	CCCF	
O[C@@H]1C=C2CCN3c4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	2356462965	KQAOMBGKIWRWNA-KJEVXHAQSA-N	273.288	0.753	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@H]1n1ccc(N)nc1=O	6524896	JLLDZGIYPIBFAR-VMHSAVOQSA-N	268.302	0.501	10	1	CCCF	
C[C@@H]1OC(=O)[C@@H](O)[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356736665	GAKVKJFTNYQYDY-PAWXDDDFSA-N	294.259	0.329	10	1	CCCF	
CNc1ccn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n1	40677001	UWWRTDIZTFXDNX-ZKWXMUAHSA-N	266.261	0.244	10	1	CCCF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(=O)[C@@H]1O	587476625	DFVRDCUIJACYMP-DZGCQCFKSA-N	290.271	0.561	10	1	CCCF	
C[C@H](O)Cc1cc2c(O)c(O)cc(O)c2c(=O)o1	1857629146	ZARADUGOWQTXRW-YFKPBYRVSA-N	252.222	0.833	10	1	CCCF	
C[C@H]1C(=O)c2c(O)c3c(c(O)c2C(=O)[C@H]1O)OCO3	2356729590	SOXHVMUMCPMPTL-NOWQDGDBSA-N	266.205	0.203	10	1	CCCF	
O=C1C[C@@H](O)[C@@H]([C@@H]2CC(=O)c3c(O)cccc3C2=O)O1	85953384	XQVXGBNMXULXEK-KZJPANMKSA-N	276.244	0.454	10	1	CCCF	
C[C@]1(O)C(=O)OC[C@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356420824	OPURFTKJCNDEDB-BXUZGUMPSA-N	294.259	0.331	10	1	CCCF	
Nc1ncnc2c1ncn2Cc1cc(O)cc(O)c1O	49088441	CGLQWVUCXWRKHP-UHFFFAOYSA-N	273.252	0.574	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](CO)[C@@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O	6521212	YOJSVMKUJLZMNI-HLTSFMKQSA-N	265.273	0.467	10	1	CCCF	
Nc1cnn(-c2cccc(O)c2O)c(=O)c1Cl	902165	NGWWIKMKDDRAOU-UHFFFAOYSA-N	253.645	0.879	10	1	CCCF	in-vitro
COc1c(C)cc2c(c1O)[C@@H](CO)N(C(C)=O)[C@H](CO)C2	2356324581	RTJBCLXCHUFISA-NWDGAFQWSA-N	295.335	0.508	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@@H]1c1ccc(O)c(O)c1	1911580299	CWPUGCYJFANTCD-SNVBAGLBSA-N	275.224	0.475	10	1	CCCF	
C[C@@H]1O[C@]2(O)C(=O)c3c(O)cccc3C(=O)[C@]2(O)C1(C)C	206350020	YJAWRTWRTBFTPT-BWSGLCNJSA-N	292.287	0.636	10	1	CCCF	
Cc1[nH]cnc1CSCCC(=N)NS(N)(=O)=O	29478923	SMGIIZCLGKUZGG-UHFFFAOYSA-N	277.375	0.112	10	1	CCCF	
[N-]=[N+]=NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H]2O[C@H]21	13099338	UOZMKJZGCQCPNO-ASCDQALMSA-N	274.244	0.384	10	1	CCCF	
C[C@@]1(O)C(=O)OC[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356420825	OPURFTKJCNDEDB-FZMZJTMJSA-N	294.259	0.331	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](CO)[C@H](N=[N+]=[N-])C2)c(=O)[nH]c1=O	34194165	YOJSVMKUJLZMNI-IWSPIJDZSA-N	265.273	0.467	10	1	CCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	6521377	LDOLZPLGBOMIJY-BZNPZCIMSA-N	281.272	0.192	10	1	CCCF	
N=C1C=C2c3c(c[nH]c3C1=O)C[C@@H](C(=O)O)N2CCCN	238766821	YWHLKDWCYSERAL-JTQLQIEISA-N	288.307	0.232	10	1	CCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](C)O)O2)c(=O)[nH]c1=O	6521380	LDOLZPLGBOMIJY-RBXMUDONSA-N	281.272	0.192	10	1	CCCF	
Cc1cn([C@H]2CC[C@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O	3778214	MIXHWWCIYLMJQR-XCBNKYQSSA-N	267.245	0.153	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	26826649	ZUYSJOBAOKXRAG-HLTSFMKQSA-N	281.272	0.194	10	1	CCCF	
[N-]=[N+]=N[C@H]1[C@@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@@H]1F	169321050	YVLPMCHNDGQXQL-GKVYFZHNSA-N	294.250	0.315	10	1	CCCF	
N=C(N)NNS(=O)(=O)c1cc(Cl)cc(Cl)c1O	13808167	YQBMHDHDZHMBST-UHFFFAOYSA-N	299.139	0.375	10	1	CCCF	
Nc1ccc(CN2CCN(c3n[nH]c(N)n3)CC2)cc1	27649520	ATHDZKLFQHEOLJ-UHFFFAOYSA-N	273.344	0.291	10	1	CCCF	
N=C1C=C2c3c(c[nH]c3C1=O)C[C@H](C(=O)O)N2CCCN	2356681582	YWHLKDWCYSERAL-SNVBAGLBSA-N	288.307	0.232	10	1	CCCF	
CCOC(=O)CNC(=O)c1nc[nH]c1/N=N/N(C)C	18086780	FBTDTVJGRBRBRB-CCEZHUSRSA-N	268.277	0.263	10	1	CCCF	
Nc1n[nH]c(N)c1N=Nc1ccc(S(N)(=O)=O)cc1	252636717	XLIZDMWIBNVIPS-UHFFFAOYSA-N	281.301	0.637	10	1	CCCF	
C[C@@H]1C(=O)c2c(O)c3c(c(O)c2C(=O)[C@H]1O)OCO3	95486168	SOXHVMUMCPMPTL-NFNCENRGSA-N	266.205	0.203	10	1	CCCF	biogenic,in-vitro
[N-]=[N+]=N[C@@H]1C[C@@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO	29486328	ZGTVUJJJVGOODR-QYNIQEEDSA-N	287.663	0.149	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CCO)O2)c(=O)[nH]c1=O	40471830	ZUYSJOBAOKXRAG-CIUDSAMLSA-N	281.272	0.194	10	1	CCCF	
O=c1oc2c(c3c(O)c(O)c(O)cc13)O[C@H](O)C(O)=C2	1857757724	ZTFPCJALRXTAHQ-LBPRGKRZSA-N	280.188	0.520	10	1	CCCF	
c1cc2c(cc1N1CCOCC1)CNCc1cnnn1-2	95567300	VRSXAOVAJBXYRQ-UHFFFAOYSA-N	271.324	0.707	10	3	CCCF	
N=C(N)NCCC[C@@H]1NCCc2cc(O)cc(O)c21	15248852	CCJYWQWQANZWSX-JTQLQIEISA-N	264.329	0.548	10	1	CCCF	
CC1=NC(=O)N[C@H](c2ccc(O)c(O)c2)[C@H]1[N+](=O)[O-]	169689271	HHPHCUFNOYEUSG-ZJUUUORDSA-N	265.225	0.968	10	1	CCCF	
O=C1c2nc3n(c2C(=O)c2nc4n(c21)CCC4)CCC3	84602897	MTHMLFODVBIAFJ-UHFFFAOYSA-N	268.276	0.747	10	1	CCCF	
O=C(O)C[C@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	13373490	YNHFZQQNJPOYRC-KHVHVRLGSA-N	295.247	0.155	10	1	CCCF	endogenous,in-man
O=[N+]([O-])c1ccc(/N=N\N(CCO)CCO)cc1	102333626	PDDDTXPMDLWDDP-QXMHVHEDSA-N	254.246	0.880	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)OC1[C@H](O)CC[C@H]1O	2356619231	XYGMVEGBGQSULF-GHMZBOCLSA-N	280.276	0.538	10	1	CCCF	
C[C@@H](CCC(=O)O)NC[C@@H](O)c1ccc(O)c(O)c1	27558288	YFVVABDXSMXQKF-QPUJVOFHSA-N	269.297	0.974	10	1	CCCF	
O=C1N(c2ccccc2)N(c2ccccc2)C(=O)C1(O)O	2356284112	NZBINAFIFQYDBK-UHFFFAOYSA-N	284.271	0.662	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@@H](O)[C@H]1O	2356507330	RXKJUJBLHWQKCA-MPKXVKKWSA-N	280.276	0.538	10	1	CCCF	
NCC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccccc1O	71317672	CUZMMNLHWFJWNN-GZMMTYOYSA-N	282.321	0.378	10	1	CCCF	
O=C(O)[C@H]1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O	103289846	APOYITXPNFORST-YFKPBYRVSA-N	292.199	0.349	10	1	CCCF	
CN1C(=O)C(=CNc2cccc(N)n2)C(=O)N(C)C1=O	49070667	OOGIWOOVDWPSBQ-UHFFFAOYSA-N	275.268	0.010	10	1	CCCF	
CN(C)CCn1ccc2c1C(=O)c1nccnc1C2=O	53293436	ZANLFFHKWYVVQK-UHFFFAOYSA-N	270.292	0.615	10	1	CCCF	
CC1=CN2[C@H]3C[C@H](N=[N+]=[N-])[C@@H](CO[C@@H]2NC1=O)O3	29559156	SWQWRFVKAGUJTR-OKJYPTKPSA-N	251.246	0.430	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1CC[C@@H](O)[C@H]1O	14951522	RXKJUJBLHWQKCA-FXLMWSCQSA-N	280.276	0.538	10	1	CCCF	biogenic,in-vitro
CCCc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27708859	BRFSKODPZOCAPF-OPRDCNLKSA-N	295.299	0.448	10	1	CCCF	
C[C@@H]1CN([C@@H]2C[C@H](CO)[C@H](N=[N+]=[N-])C2)C(=O)NC1=O	28527354	VHNZHXYJJWWOKI-FNCVBFRFSA-N	267.289	0.624	10	1	CCCF	
Cc1cc(O)c2c(c1)C(=O)[C@@H]1CC[C@H](O)[C@@H](O)[C@H]1C2=O	238778984	OEZMHQNJYJWBLC-GEHZXNEPSA-N	276.288	0.828	10	1	CCCF	
CCc1cn([C@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	27708315	LDSKQPSOPNZMGN-IWSPIJDZSA-N	281.272	0.058	10	1	CCCF	
CCCCn1nnc2c1C(=O)c1cnncc1C2=O	29123104	PNAPCIDZFSMMAU-UHFFFAOYSA-N	257.253	0.644	10	1	CCCF	
C[C@@H](CCCN)NC[C@H](O)c1ccc(O)c(O)c1	27712860	LSCMZWOYPDVORG-ZANVPECISA-N	254.330	0.848	10	1	CCCF	
O=C1Cc2cc(O)c(=O)oc2-c2c1cc(O)c(O)c2O	653804942	XDPPFYIKPNDQEA-UHFFFAOYSA-N	276.200	0.868	10	1	CCCF	
[N-]=[N+]=NC[C@@H]1CN(c2ccc(S(N)(=O)=O)cc2)C(=O)O1	29404349	DKFBGKMEHSFZMP-MRVPVSSYSA-N	297.296	0.970	10	1	CCCF	
Nc1sccc1C(=O)NCCN1CCOCC1	169340361	UYOIFPJTOSOBAT-UHFFFAOYSA-N	255.343	0.392	10	3	CCCF	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])C2)c(=O)[nH]c1=O	27552877	ZVTKAIRGLLTGLO-VGMNWLOBSA-N	265.273	0.467	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@@H](O)CC[C@H]1O	13429753	XYGMVEGBGQSULF-RQEVDEIRSA-N	280.276	0.538	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)S2)c(=O)[nH]c1=O	40701011	KGKYEDCGIJYAPF-CSMHCCOUSA-N	283.313	0.520	10	1	CCCF	
Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)C=[N+]=[N-])cc1	26672009	WNOLGMUTIVXBHD-SECBINFHSA-N	267.310	0.532	10	1	CCCF	
Nc1ccc(-n2ccc(=O)c3c(N)ncnc32)cc1	136785940	VKOOVQQNRDYNBW-UHFFFAOYSA-N	253.265	0.945	10	1	CCCF	in-vitro
O[C@@H]1C=C2CCN3c4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	2356462964	KQAOMBGKIWRWNA-KAOXEZKKSA-N	273.288	0.753	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@H](C)O)O2)c(=O)[nH]c1=O	26821857	LDOLZPLGBOMIJY-XSPKLOCKSA-N	281.272	0.192	10	1	CCCF	
Cc1nnc(/N=N/C[c-]2ccc(=O)c([N+](=O)[O-])c2)[nH]c1=O	169691872	IYOVCFCNIZYOIA-NTCAYCPXSA-N	289.231	0.745	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])C2)c(=O)[nH]c1=O	27552871	ZVTKAIRGLLTGLO-HRDYMLBCSA-N	265.273	0.467	10	1	CCCF	
O=C1c2ccncc2C(=O)c2c1ccn2C[C@@H](O)CN1CC1	71341934	HYFKYCWEOHPASL-JTQLQIEISA-N	297.314	0.335	10	1	CCCF	
CNc1nc(=O)n([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	28260368	CULIUQSQFSCPGF-HLTSFMKQSA-N	280.288	0.552	10	1	CCCF	
CNc1ccn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n1	26172160	UWWRTDIZTFXDNX-ZXFLCMHBSA-N	266.261	0.244	10	1	CCCF	
O=C(O)C[C@@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356589927	YNHFZQQNJPOYRC-MRVPVSSYSA-N	295.247	0.155	10	1	CCCF	
COC(=O)CNC[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@H]1N=[N+]=[N-]	73371292	RGCIXWFJORIFLZ-MIBSWOBISA-N	286.288	0.304	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1ccc(N)nc1=O	6524894	JLLDZGIYPIBFAR-GKROBHDKSA-N	268.302	0.501	10	1	CCCF	
O=C(O)C[C@@H](OC(=O)/C=C\c1ccc(O)c(O)c1)C(=O)O	34954539	PMKQSEYPLQIEAY-WUWIAWFRSA-N	296.231	0.582	10	1	CCCF	
C[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@H]1C(=O)O	2356368549	MFQVELSUFGMXTC-ZQEGFCFDSA-N	254.194	0.531	10	1	CCCF	
O=C(O)C[C@H](NC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O	2356589928	YNHFZQQNJPOYRC-QMMMGPOBSA-N	295.247	0.155	10	1	CCCF	
CCC[C@]1(O)O[C@@](O)(CCC(=O)O)C(C(=O)O)=C1C	1772634420	AQVFTJMQKPIENC-RYUDHWBXSA-N	274.269	0.460	10	1	CCCF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(N)cc1	45291769	CJIFELHQEZJEKT-GFCCVEGCSA-N	265.313	0.036	10	1	CCCF	
CNc1ncnc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1	72119617	KMASONWEYWCVJJ-CSMHCCOUSA-N	290.287	0.827	10	1	CCCF	
CN1C(=O)[C@@H]2[C@@H](ON(C)[C@H]2c2ccc(N(C)C)cc2)C1=O	28647514	IFEVHBMXAXMNEW-RWMBFGLXSA-N	289.335	0.654	10	1	CCCF	
CN(C)/N=N/c1ncn([C@@H]2CCCO2)c1C(N)=O	17003264	GDDGGKNHXZHJEV-XYSASJRASA-N	252.278	0.851	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)OC[C@H](O)CO	2356531854	NOHROAYVCRHDHO-SECBINFHSA-N	254.238	0.007	10	1	CCCF	
COc1nc(=O)n([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)cc1C	17261201	INEFBFVRASRYAP-DJLDLDEBSA-N	281.272	0.519	10	1	CCCF	
COc1c2c(cc3c1C(=O)[C@@H](O)[C@H](C)C3=O)OCO2	95486169	IZRMTPMOLPDUSJ-FWOIEVBISA-N	264.233	0.800	10	1	CCCF	biogenic,in-vitro
C[C@@H]1CC[C@@H]2C(=O)C(=O)C[C@@H]2[C@@]2(C)[C@H]1[C@@H](O)C[C@H]2O	2356534187	XWFQUZCJZAAVIF-GFBSLLTOSA-N	266.337	0.939	10	1	CCCF	
CNc1ccn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n1	26172167	UWWRTDIZTFXDNX-OOZYFLPDSA-N	266.261	0.244	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)S2)c(=O)[nH]c1=O	26671056	KGKYEDCGIJYAPF-PRJMDXOYSA-N	283.313	0.520	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](n2cc(Cl)c(N)nc2=O)O[C@@H]1CO	29488160	KZWNMZZXEWOPAS-QYNIQEEDSA-N	286.679	0.438	10	1	CCCF	
CC(=O)Nc1ccn(COCCN=[N+]=[N-])c(=O)n1	26020456	RVAVACWQQMMBID-UHFFFAOYSA-N	252.234	0.486	10	1	CCCF	
CNc1nc(=O)n([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	40554698	CULIUQSQFSCPGF-VGMNWLOBSA-N	280.288	0.552	10	1	CCCF	
CC(=O)[C-](/N=N/c1cc([N+](=O)[O-])ccc1O)C(N)=O	169728235	KCDCSEPHRLPIDK-OUKQBFOZSA-N	265.205	0.990	10	1	CCCF	
COc1ncnc2c1ncn2[C@@H]1C[C@@H](N=[N+]=[N-])[C@H](CO)O1	72116397	PJRUUDKPFXAAEJ-CSMHCCOUSA-N	291.271	0.794	10	1	CCCF	
O=[N+]([O-])C1=CN=C2N=CNN2[C@@H]1c1ccc(O)c(O)c1O	1911573425	ZPBSBCHWCYZAAZ-MRVPVSSYSA-N	291.223	0.181	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](O)CC[C@H]1O	253798636	XYGMVEGBGQSULF-KLFBIDLCSA-N	280.276	0.538	10	1	CCCF	
O=c1[nH]c(=O)[c-](/N=N/c2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1	169689110	GKXWBUQMECYAJC-BUHFOSPRSA-N	292.187	0.172	10	1	CCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](C)O)O2)c(=O)[nH]c1=O	6521286	LDOLZPLGBOMIJY-MAUMQABQSA-N	281.272	0.192	10	1	CCCF	
O=P(O)(O)C(Sc1nccs1)P(=O)(O)O	26748627	ZLLPHFAGWFGVDT-UHFFFAOYSA-N	291.183	0.874	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@@H](CO)S[C@@H]1n1ccc(N)nc1=O	6524756	JLLDZGIYPIBFAR-HAFWLYHUSA-N	268.302	0.501	10	1	CCCF	
Nc1ccc(CON[C@@H](CCC(=O)O)C(=O)O)cc1	29232565	KRTSYJZZKRSGRJ-JTQLQIEISA-N	268.269	0.608	10	1	CCCF	
Oc1cc2c(cc1O)[C@@]13C=C[C@@H](O)C[C@@H]1N(C2)C[C@H]3O	84739201	USCFISZKOJQPAE-UVCAVOOOSA-N	275.304	0.215	10	1	CCCF	
O=C1NC(=O)C(=CNc2ccccc2S)C(=O)N1	473090388	OQBCLYYEIOWMNX-UHFFFAOYSA-N	263.278	0.637	10	1	CCCF	
S=C(NCc1cccnc1)SCCc1nn[nH]n1	653708068	YTHMLQOSWFFPHG-UHFFFAOYSA-N	280.382	0.945	10	1	CCCF	
[N-]=[N+]=Cc1[nH]c2c(C(=O)O)cccc2c1C[C@H](N)C(=O)O	587637659	FPOSPQDVXZOQAS-VIFPVBQESA-N	288.263	0.469	10	1	CCCF	
O=C1C[C@H](O)c2c1oc(=O)c1cc(O)c(O)c(O)c21	1911586784	RMPDDEXFLGUXNR-BYPYZUCNSA-N	264.189	0.530	10	1	CCCF	
CC(C)Cn1nc2c(n1)C(=O)c1cnncc1C2=O	29123700	PCUUECDOHPWNCN-UHFFFAOYSA-N	257.253	0.500	10	1	CCCF	
C/C=C(\C(=O)NCC(=O)O)[C@H](C)NCc1ccc(N)cc1	96283442	NJIAUXVFZOOXDJ-BQCRBFDSSA-N	291.351	0.894	10	1	CCCF	
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CCO)O2)c(=O)[nH]c1=O	6521290	ZUYSJOBAOKXRAG-DJLDLDEBSA-N	281.272	0.194	10	1	CCCF	
C[n+]1nn(C2CCNCC2)c2c1C(=O)c1ccccc1C2=O	66166981	LTXGRTRPGIEYRI-UHFFFAOYSA-N	297.338	0.408	10	1	CCCF	
O=C(O)C(=Cc1cc(O)c(O)c([N+](=O)[O-])c1)C(=O)O	1857571583	XBPGQYOSBXOJNK-UHFFFAOYSA-N	269.165	0.559	10	1	CCCF	
C[C@@H]1CC[C@@H]2C(=O)C(=O)C[C@@H]2[C@]2(C)[C@H](O)C[C@@H](O)[C@H]12	2356534188	XWFQUZCJZAAVIF-GLKHYJNUSA-N	266.337	0.939	10	1	CCCF	
C[C@@H]1CN([C@@H]2C[C@H](CO)[C@@H](N=[N+]=[N-])C2)C(O)=NC1=O	261177898	VHNZHXYJJWWOKI-BGZDPUMWSA-N	267.289	0.829	10	1	CCCF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)C(=O)[C@H]1O	587476632	DFVRDCUIJACYMP-UKRRQHHQSA-N	290.271	0.561	10	1	CCCF	
COc1nc(=O)n([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	5541355	INEFBFVRASRYAP-CIUDSAMLSA-N	281.272	0.519	10	1	CCCF	
C[C@@H](CCCO)NC[C@H](O)c1ccc(O)c(O)c1	27730116	XPTKVVKMVNVRSK-ZANVPECISA-N	255.314	0.882	10	1	CCCF	
CN1C(=O)C(=Cc2ccc(O)cc2O)C(=O)N(C)C1=O	103235069	URHHHNHYJAANDR-UHFFFAOYSA-N	276.248	0.532	10	1	CCCF	
O=C1CC(=O)C(=O)C(c2c[nH]c3ccccc23)C1=O	137014119	QMYWIHTZQCCLAU-UHFFFAOYSA-N	255.229	0.932	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@H](O)C(=O)O	2356645681	ADAGLACISJLISN-NSHDSACASA-N	254.194	0.057	10	1	CCCF	
C[C@H](CCC(=O)O)NC[C@H](O)c1ccc(O)c(O)c1	27558293	YFVVABDXSMXQKF-PELKAZGASA-N	269.297	0.974	10	1	CCCF	
CCOC(=O)c1n[nH]c2c1C(=O)c1cccnc1C2=O	1857747432	MXRYDCLYIKBKBG-UHFFFAOYSA-N	271.232	0.757	10	1	CCCF	
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)S2)c(=O)[nH]c1=O	26671060	KGKYEDCGIJYAPF-BWZBUEFSSA-N	283.313	0.520	10	1	CCCF	
[N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	253809434	YVLPMCHNDGQXQL-PLDPKQSISA-N	294.250	0.315	10	1	CCCF	
C[C@@H]1CC[C@@H]2C(=O)C(=O)C[C@@H]2[C@]2(C)[C@H](O)C[C@H](O)[C@H]12	2356534189	XWFQUZCJZAAVIF-QCCUJXNFSA-N	266.337	0.939	10	1	CCCF	
[N-]=[N+]=N[C@@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	169321054	YVLPMCHNDGQXQL-XYCSZJERSA-N	294.250	0.315	10	1	CCCF	
O=C(O)[C@@H]1Cc2c(oc(=O)c3cc(O)c(O)c(O)c23)C1=O	103289844	APOYITXPNFORST-RXMQYKEDSA-N	292.199	0.349	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](CO)S[C@@H]1n1ccc(N)nc1=O	26481057	JLLDZGIYPIBFAR-BBVRLYRLSA-N	268.302	0.501	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(=O)O	2356460425	URLZWXXTZHVFBD-UHFFFAOYSA-N	282.204	0.192	10	1	CCCF	
Nc1n[nH]c(N)c1/N=N/c1ccc(S(N)(=O)=O)cc1	4657707	XLIZDMWIBNVIPS-BUHFOSPRSA-N	281.301	0.637	10	1	CCCF	
Cc1cn([C@@H]2S[C@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	6521412	VKGNWKDLBCZNCF-ACLDMZEESA-N	283.313	0.520	10	1	CCCF	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@H]12	3954369	UOZMKJZGCQCPNO-WDHZHIADSA-N	274.244	0.384	10	1	CCCF	
O=C1c2nc3n(c2C(=O)c2c1nc1n2CCC1)CCC3	8634	DTQQFGXBNSEYAW-UHFFFAOYSA-N	268.276	0.747	10	1	CCCF	
COC(=O)[C@H](C)NC(=O)CCc1ccc(O)c(O)c1	3817200	NLKAQWLSJYQKOX-QMMMGPOBSA-N	267.281	0.708	10	1	CCCF	
Nc1ccc2c(c1)[n+]([O-])c1ccc(C3OCCO3)cc1[n+]2[O-]	101370900	HQRZOCNNLCRFNO-UHFFFAOYSA-N	299.286	0.887	10	1	CCCF	
[N-]=[N+]=Cc1[nH]c2cc(F)ccc2c1C[C@H](N)C(=O)O	587636042	PDYMJOGPMRWLSF-VIFPVBQESA-N	262.244	0.910	10	1	CCCF	
C[C@H]1C(=O)c2c(O)c3c(c(O)c2C(=O)[C@@H]1O)OCO3	2356729589	SOXHVMUMCPMPTL-CLTAVNFZSA-N	266.205	0.203	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H]([C@H](C)O)O2)c(=O)[nH]c1=O	26821852	LDOLZPLGBOMIJY-JBDRJPRFSA-N	281.272	0.192	10	1	CCCF	
COc1cc(C(=O)OCC[C@H](N)C(=O)O)cc(O)c1O	238730979	DOGIWBIDAAYBPO-ZETCQYMHSA-N	285.252	0.065	10	1	CCCF	
COc1c(C)cc2c(c1O)[C@H](CO)N(C(C)=O)[C@@H](CO)C2	2356324579	RTJBCLXCHUFISA-NEPJUHHUSA-N	295.335	0.508	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H]([C@@H](C)O)O2)c(=O)[nH]c1=O	26820909	LDOLZPLGBOMIJY-RYPBNFRJSA-N	281.272	0.192	10	1	CCCF	
Cc1cc(NC2(O)C(=O)c3ccccc3C2=O)n(C)n1	40829024	VWJVUJJCAALKEV-UHFFFAOYSA-N	271.276	0.908	10	1	CCCF	
CCOC(=O)c1n[nH]c2c1C(=O)c1ncccc1C2=O	1857635985	WATRZYMBOATEKY-UHFFFAOYSA-N	271.232	0.757	10	1	CCCF	
[N-]=[N+]=N[C@H]1[C@H](F)[C@@H](CO)O[C@@H]1n1cnc2c(N)ncnc21	26287093	YVLPMCHNDGQXQL-VFWNUGQXSA-N	294.250	0.315	10	1	CCCF	
C[C@]1(O)C(=O)C(=O)c2c([nH]c3ccccc23)[C@@]1(C)O	2356511063	WNTCGGSSMULYPM-KGLIPLIRSA-N	259.261	0.892	10	1	CCCF	
[N-]=[N+]=N[C@H]1C[C@H](CO)S[C@H]1n1cnc2c(=O)[nH]cnc21	5893446	LYIMYZMUCXHUKQ-GOZTUDAPSA-N	293.312	0.795	10	1	CCCF	
O=c1oc2cc(O)c(O)cc2cc1OS(=O)(=O)O	238750896	QNSPWPBWTXUEDR-UHFFFAOYSA-N	274.206	0.386	10	1	CCCF	
C[C@@H]1C(=O)c2c(O)c3c(c(O)c2C(=O)[C@@H]1O)OCO3	2356729591	SOXHVMUMCPMPTL-WVBDSBKLSA-N	266.205	0.203	10	1	CCCF	
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1CC[C@H](O)[C@H]1O	2356507343	RXKJUJBLHWQKCA-ZKYQVNSYSA-N	280.276	0.538	10	1	CCCF	
CN(C)/N=N/c1ccc(S(=O)(=O)Nn2cnnc2)cc1	169322955	IWUJQCAUAGEWLE-BUHFOSPRSA-N	295.328	0.771	10	1	CCCF	
Cc1cn([C@H]2CC[C@@](CO)(N=[N+]=[N-])O2)c(=O)[nH]c1=O	29236104	MIXHWWCIYLMJQR-GMSGAONNSA-N	267.245	0.153	10	1	CCCF	
O=C1CC[C@@]2(C(=O)O)c3cc(O)c(O)cc3CCN12	40847006	WSLQKQXPTHWMDL-ZDUSSCGKSA-N	263.249	0.556	10	1	CCCF	
C[C@H]1CC[C@H]2C(=O)C(=O)C[C@H]2[C@@]2(C)[C@H]1[C@@H](O)C[C@H]2O	238731393	XWFQUZCJZAAVIF-TXTWWHNVSA-N	266.337	0.939	10	1	CCCF	
O=C1C2=NCCS(=O)(=O)[C@H]2C(=O)c2c(O)cccc21	169721091	JSBIBUPRRSMZED-GFCCVEGCSA-N	279.273	0.009	10	1	CCCF	
Cc1cn([C@H]2S[C@@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	6521117	VKGNWKDLBCZNCF-FJXKBIBVSA-N	283.313	0.520	10	1	CCCF	
CCc1cn([C@@H]2C[C@@H](O)[C@@H](CN=[N+]=[N-])O2)c(=O)[nH]c1=O	27708312	LDSKQPSOPNZMGN-HLTSFMKQSA-N	281.272	0.058	10	1	CCCF	
COC(=O)CNC[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]	31896607	RGCIXWFJORIFLZ-QQRDMOCMSA-N	286.288	0.304	10	1	CCCF	
O=C1C2=NCCS(=O)(=O)[C@@H]2C(=O)c2ccccc21	169721088	VUUBEAPWDMQOAV-LBPRGKRZSA-N	263.274	0.304	10	1	CCCF	
Cc1cn([C@@H]2S[C@@H](CO)C[C@@H]2N=[N+]=[N-])c(=O)[nH]c1=O	6521410	VKGNWKDLBCZNCF-BKPPORCPSA-N	283.313	0.520	10	1	CCCF	
C[C@]1(O)C(=O)OC[C@@H]1OC(=O)C=Cc1ccc(O)c(O)c1	2356420827	OPURFTKJCNDEDB-SMDDNHRTSA-N	294.259	0.331	10	1	CCCF	
Cc1cccnc1N/C=C1\C(=O)NC(=O)N(C)C1=O	5931426	PWVMFLMXBKQUDV-SOFGYWHQSA-N	260.253	0.394	10	1	CCCF	
Nc1ccc(Cn2cnc3nc(N)[nH]c(=O)c32)cc1	27181638	IXWRUIIOJNEBHJ-UHFFFAOYSA-N	256.269	0.332	10	1	CCCF	
N=C1C=C2c3c(c[nH]c3C1=O)C[C@H](C(=O)O)N2CCCO	2356639721	AVTHRRQBEUZZAG-SNVBAGLBSA-N	289.291	0.265	10	1	CCCF	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)S2)c(=O)[nH]c1=O	40701007	KGKYEDCGIJYAPF-FXQIFTODSA-N	283.313	0.520	10	1	CCCF	
O=C(O)Cn1c(C(=O)O)cc2cc(O)c(O)cc21	84690877	XEIXHHBMKICCTC-UHFFFAOYSA-N	251.194	0.835	10	1	CCCF	
CNC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccccc1O	45286969	DKWKESLONBVCEV-LLVKDONJSA-N	277.349	0.931	10	1	CCCF	
CCCCOC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O	140936725	CFRJTGLORYFCRY-JTQLQIEISA-N	297.307	0.532	10	1	CCCF	
CN(C)CCn1ccc2c1C(=O)c1cncnc1C2=O	53230636	DXVPDJXMGWYWRZ-UHFFFAOYSA-N	270.292	0.615	10	1	CCCF	
Nc1ccc2c(c1)[n+]([O-])c1ccc([N+](=O)[O-])cc1[n+]2[O-]	101360396	IIYNHOMQCIQXDN-UHFFFAOYSA-N	272.220	0.750	10	1	CCCF	
NCCCCNC(=O)CCc1ccc(O)c(O)c1	32265587	YENOAGRCWVRUBZ-UHFFFAOYSA-N	252.314	0.886	10	1	CCCF	
COc1c2c(cc3c1C(=O)[C@H](O)[C@@H](C)C3=O)OCO2	2356708942	IZRMTPMOLPDUSJ-XUOSJQGZSA-N	264.233	0.800	10	1	CCCF	
C[C@H]1OC(=O)[C@@H](O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1	38219556	GAKVKJFTNYQYDY-KOAAFIIWSA-N	294.259	0.329	10	1	CCCF	
CCOC(=O)C(=[N+]=[N-])c1ccc2c(O)nc(O)nc2n1	587555157	OOLKLASHPYHSBI-UHFFFAOYSA-N	275.224	0.018	10	1	CCCF	
CC1=CN([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)CN=C1NO	299804659	RWAKOPRPPGBFSD-VGMNWLOBSA-N	268.277	0.327	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(Cl)c(=O)[nH]c2=O)O[C@@H]1CO	29486325	ZGTVUJJJVGOODR-FSDSQADBSA-N	287.663	0.149	10	1	CCCF	
CN(CCO)c1ccc(-c2nc3nc(=N)[nH]cc3[nH]2)cc1	587193234	VPAYHAUJLIPGGI-UHFFFAOYSA-N	284.323	0.861	10	1	CCCF	
NC(=O)c1cc(=O)c(O)c2c(O)c(O)c(F)cc2c1	1857559769	WMWRLZJELZNBQI-UHFFFAOYSA-N	265.196	0.555	10	1	CCCF	
[N-]=[N+]=N[C@@H]1C[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	5941232	JVPFDOXMGPHRJG-BAJZRUMYSA-N	276.260	0.367	10	1	CCCF	
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)CN=C1NO	40440500	RWAKOPRPPGBFSD-CIUDSAMLSA-N	268.277	0.327	10	1	CCCF	
CNc1ccn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)n1	40677005	UWWRTDIZTFXDNX-FJXKBIBVSA-N	266.261	0.244	10	1	CCCF	
CNc1ccn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)n1	6481974	UWWRTDIZTFXDNX-LKEWCRSYSA-N	266.261	0.244	10	1	CCCF	
CN(C)/[N+]([O-])=N\Oc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-]	40763295	BCGQBRJDDFYDBC-UKTHLTGXSA-N	287.188	0.942	10	1	CCCF	
O=C(O)Cc1c2c3c(cc(O)c(O)c3oc1=O)C(=O)OC2	14654002	DBBOJUGDRHJPND-UHFFFAOYSA-N	292.199	0.502	10	1	CCCF	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NCC(=O)C=[N+]=[N-])cc1	26668979	OSIKXLMUTYLOLW-UHFFFAOYSA-N	253.283	0.143	10	1	CCCF	
O=C1CC[C@]2(C(=O)O)c3cc(O)c(O)cc3CCN12	40847008	WSLQKQXPTHWMDL-CYBMUJFWSA-N	263.249	0.556	10	1	CCCF	
C[C@@]1(O)C(=O)C(=O)c2c([nH]c3ccccc23)[C@@]1(C)O	653844011	WNTCGGSSMULYPM-ZIAGYGMSSA-N	259.261	0.892	10	1	CCCF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CN=[N+]=[N-])C2)c(=O)[nH]c1=O	27552880	ZVTKAIRGLLTGLO-HLTSFMKQSA-N	265.273	0.467	10	1	CCCF	
NC(S)=[N+]=Nc1c(=O)[nH][c-]2ccc([N+](=O)[O-])cc12	169717755	BOFXWAAUQQURPA-UHFFFAOYSA-O	265.254	0.692	10	1	CCCF	
O=C1c2ccncc2C(=O)c2c1ccn2C[C@H](O)CN1CC1	71341933	HYFKYCWEOHPASL-SNVBAGLBSA-N	297.314	0.335	10	1	CCCF	
Cn1c(=O)[nH]c2c(cnn2-c2ccc(N)cc2)c1=N	100857986	YTZKPOGSIXZBRL-UHFFFAOYSA-N	256.269	0.114	10	1	CCCF	
COC(=O)CNC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]	31896600	RGCIXWFJORIFLZ-PEBGCTIMSA-N	286.288	0.304	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](O)C(=O)O	14720063	ADAGLACISJLISN-FWEMWIAWSA-N	254.194	0.057	10	1	CCCF	biogenic,in-vitro
O=C1C[C@@]2(Oc3c1ccc1c3CCCC1)C(=O)C(=O)[C@@H]2O	587533252	PCBPJSPNBIPEFN-HOCLYGCPSA-N	286.283	0.782	10	1	CCCF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)C(=O)[C@H]1O	587476629	DFVRDCUIJACYMP-HIFRSBDPSA-N	290.271	0.561	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H]([C@H](C)O)O2)c(=O)[nH]c1=O	40698578	LDOLZPLGBOMIJY-KZVJFYERSA-N	281.272	0.192	10	1	CCCF	
O=C(NC[C@H](O)c1ccc(O)c(O)c1)N1CCOCC1	169331080	SBTKBMBGZKJEOF-LBPRGKRZSA-N	282.296	0.173	10	1	CCCF	
CSc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	27090920	XHTFZFSIWJXCSZ-JKMUOGBPSA-N	299.312	0.217	10	1	CCCF	
Nc1ccc(OCC(=O)NCCCC[C@H](N)C(=O)O)cc1	103272322	OYJPDXBKIIINGM-LBPRGKRZSA-N	295.339	0.346	10	1	CCCF	
COC(=O)CNC[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1N=[N+]=[N-]	73371287	RGCIXWFJORIFLZ-JZKKDOLYSA-N	286.288	0.304	10	1	CCCF	
C[C@@]1(O)C(=O)C(=O)c2c([nH]c3ccccc23)[C@]1(C)O	2356511064	WNTCGGSSMULYPM-UONOGXRCSA-N	259.261	0.892	10	1	CCCF	
CN(C)/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	34781826	KFBUNNIZNLDJEC-NTMALXAHSA-N	259.265	0.715	10	1	CCCF	
N=C(N)NCCCC1=NCCc2cc(O)c(O)cc21	2356819833	FFQBXNNYUUQDFQ-UHFFFAOYSA-N	262.313	0.706	10	1	CCCF	
C[C@@H]1O[C@]2(O)C(=O)c3c(O)cccc3C(=O)[C@@]2(O)C1(C)C	2356559131	YJAWRTWRTBFTPT-MFKHAEIXSA-N	292.287	0.636	10	1	CCCF	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H]([C@H](C)O)O2)c(=O)nc1O	253752482	LDOLZPLGBOMIJY-UYXSQOIJSA-N	281.272	0.605	10	1	CCCF	
COc1cc(O)c2c(c1)[C@]1(OC2=O)C(=O)C(=O)C[C@H]1C	169727390	RHTVEOLOMRDENY-RCNPXXIZSA-N	276.244	0.945	10	1	CCCF	
Oc1ccc([C@@H](O)CNCCCN2CCOCC2)cc1O	33640660	BFXUXBBVUPLXTJ-HNNXBMFYSA-N	296.367	0.443	10	1	CCCF	
COC(=O)CCN1Cc2c(O)c(OC)c(O)c(C)c2C1=O	2356856597	SBRGDJSOYUSMOV-UHFFFAOYSA-N	295.291	0.934	10	1	CCCF	
O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](O)C(=O)O	14720065	ADAGLACISJLISN-JRBALWBOSA-N	254.194	0.057	10	1	CCCF	
CN(C)/N=N/c1ncn([C@H]2CCCO2)c1C(N)=O	18127990	GDDGGKNHXZHJEV-KJZWZZJGSA-N	252.278	0.851	10	1	CCCF	
C[C@@H](O)Cc1cc2c(O)c(O)cc(O)c2c(=O)o1	2356710919	ZARADUGOWQTXRW-RXMQYKEDSA-N	252.222	0.833	10	1	CCCF	
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(C)(C)N	96937348	SRUDUAFYZJZROG-VIFPVBQESA-N	296.323	0.035	10	1	CCCF	
CC(C)NC[C@H](O)c1ccc2c(c1)NS(=O)(=O)N2	28759363	IIQCXXAOVMERGV-NSHDSACASA-N	271.342	0.800	10	1	CCCF	
O=C(O)C[C@@H](NC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	13373491	YNHFZQQNJPOYRC-BYDTYLDUSA-N	295.247	0.155	10	1	CCCF	endogenous,in-man
[N-]=[N+]=N[C@@H]1C[C@H](n2cc(Cl)c(N)nc2=O)O[C@@H]1CO	29488164	KZWNMZZXEWOPAS-FSDSQADBSA-N	286.679	0.438	10	1	CCCF	
CCc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	6425441	SUUIYCJSXUMURT-DJLDLDEBSA-N	281.272	0.058	10	1	CCCF	
CNc1nc(=O)n([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	40554694	CULIUQSQFSCPGF-CIUDSAMLSA-N	280.288	0.552	10	1	CCCF	
Cc1cc2c(c(CO)c1CCO)C(=O)[C@@](C)(O)C2=O	1772637408	TZXNKEQAELQQEL-AWEZNQCLSA-N	264.277	0.152	10	1	CCCF	
[N-]=[N+]=N[C@@H]1[C@H](F)[C@H](CO)O[C@H]1n1cnc2c(N)ncnc21	40447386	YVLPMCHNDGQXQL-AVAJSQPUSA-N	294.250	0.315	10	1	CCCF