smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	100615878	VKYNYPBNPCWUIW-NNCIDBPQSA-N	327.296	1.575	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)c1	72105112	NIJXHGJTFSCPQE-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)C)C2	40940659	WNGDKMLYWZSVCB-WSVVRNJXSA-N	344.363	1.877	30	1	EDEF	
Cc1ccc2c(c1)[C@@]1(c3c(N)ccc4c3CCN1C4)[C@H](C=O)C(=O)O2	962958312	OBFKGLGGVVWHNV-QRWLVFNGSA-N	334.375	1.927	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356434366	OTRINJUJLXCDRB-AFKZWXFASA-N	348.395	1.712	30	1	EDEF	
CC(=O)C1=COC[C@H]2[C@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@@H](C[C@@H]12)N3	72109957	JUWMPKQYUSKQSY-KHLSADDPSA-N	338.407	1.771	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	15060025	MSTZNVVCBOEAGA-SRQBIAJPSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc([S@](C)=O)cc1	169330238	XTOGFGQDZBWWDU-PUDRPJMCSA-N	326.462	1.914	30	1	EDEF	
N#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)n1	1857554519	DGQDEWPJNOGMJL-SJORKVTESA-N	332.367	1.386	30	1	EDEF	
COc1ccc(-c2nnnn2CC#CI)cc1	3596923	AMLOSMNNWKQIKU-UHFFFAOYSA-N	340.124	1.745	30	1	EDEF	
C[C@H]1CO[C@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996782	ZBAZBVDEVURBES-JNHRWOMLSA-N	345.330	1.056	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)/C=C(/C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	100522179	LXINRHXYVUTAMQ-PRUKRJFASA-N	346.379	1.798	30	1	EDEF	
CC[C@H](C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C	2356558279	RZTGUKIUZAJSPI-HPGNRBDVSA-N	326.389	1.650	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@H]2NCCc5c[nH]c(c52)C4=O)S[C@@H]3C1	2356859051	SQLYKAXNIVQQPO-VHFNBUCGSA-N	339.420	1.602	30	1	EDEF	
C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21	38324657	MZRQAUFRLWLFIR-UHFFFAOYSA-N	336.347	1.789	30	1	EDEF	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N\N=C(N)N)cc2)cc1	33396807	TUMWZFCXULDBAL-ZDLGFXPLSA-N	332.385	1.370	30	1	EDEF	
CCCCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@H](O)CO	43693241	LVDMXSDQQPWXIC-OCCSQVGLSA-N	330.377	1.371	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	100522192	LXINRHXYVUTAMQ-VZTPXQGASA-N	346.379	1.798	30	3	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@@](C)(C=C[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783790	NYKKBHKMCOFCSE-JNUXSVLFSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
CN1C(=O)C(=C(O)C=CC=CC=CC=CC=CC(=O)O)C(=O)[C@H]1CO	2356635921	OKSWYDBASPIKBT-CYBMUJFWSA-N	345.351	1.066	30	1	EDEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=C[C@@H]1O	2356810745	BAZATLMUAAXQTR-QAYHWQSWSA-N	339.420	1.448	30	1	EDEF	
O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1cccc([N+](=O)[O-])c1	40849231	SJRRAXJYEVBLAZ-UHFFFAOYSA-N	341.279	1.761	30	1	EDEF	
C[C@@H](O)[C@@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586977	SJSDDIGSEDRGPE-IAQYHMDHSA-N	337.441	1.130	30	1	EDEF	
C/N=C(\NCCNCc1ccc(CN2CCCCC2)o1)C(C#N)C#N	169727030	PSWZFGVUIMXTDK-UHFFFAOYSA-N	342.447	1.636	30	1	EDEF	
Cc1cccc2n1cc(COc1ccc(/C=N/NC(=N)N)cc1)[n+]2C	6071767	SQIWPNRTEUBBLJ-UFFVCSGVSA-N	337.407	1.468	30	1	EDEF	
CC(=N)N1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]21	100664684	LRKZMAAORIFJMH-AKIOUEHJSA-N	330.384	1.285	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826200	RAXXBLUAHMNNDW-VIJSRRTDSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CC(=O)CCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103204247	SNSDKSAJGHQEQI-DTQAZKPQSA-N	325.756	1.379	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@H]2C(=O)C3=C(C)C[C@@H]4OC(=O)[C@]3([C@H]4O)[C@@H]2C1	238773190	RZSIOZZAPOJNQT-WURNOJSQSA-N	330.380	1.740	30	1	EDEF	
COc1ccc(C#C[C@@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1	13782946	IARJQMBKVBUOMR-QYZOEREBSA-N	344.363	1.865	30	1	EDEF	
COC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1NC(=O)/C=C\c1ccccc1	207317469	WTPJVIGCNHPGKJ-QOLZPOHTSA-N	329.352	1.008	30	1	EDEF	
C/N=C(/NC#N)NCCCCn1nc(Nc2ccccc2)ccc1=O	27214231	SWTLAFJDXXBKIY-UHFFFAOYSA-N	339.403	1.413	30	1	EDEF	
COc1c(O)cc2c(c1OC)CCN1C(=O)C3(C=CC(=O)C=C3)C[C@@H]21	13365974	ZBSGRDVSJUEZRW-AWEZNQCLSA-N	341.363	1.920	30	1	EDEF	biogenic
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238755296	MSTZNVVCBOEAGA-ZZTPXLKCSA-N	344.363	1.266	30	1	EDEF	biogenic
C#CCNC(=O)C[C@@H]1C(=O)N(CC=C)C2=CCCCC[C@]21C(=O)OC	203469184	UNUNWTCSLSXVMP-AUUYWEPGSA-N	344.411	1.388	30	3	EDEF	
N#CC1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCCC2)CC1	28817631	XJGCEKHVIXQBTE-MRXNPFEDSA-N	347.459	1.994	30	1	EDEF	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(OC)cc1	27314980	HSFAOLDWEWEHNY-BJJXKVORSA-N	339.505	1.573	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\C[C@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C/CC1	213628135	JOUCMZSFDFFLDB-XSGPBMOPSA-N	348.395	1.595	30	1	EDEF	
CC1=CC(=O)[C@]2(O)C3=C(CC[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	85614280	KLNNAJPQYUHCLI-OALUTQOASA-N	340.331	1.243	30	1	EDEF	in-vitro
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887497	PFTSVIKJMJFOAD-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
CC(C)[C@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	3784130	MIQFXJKPZRPRNQ-KBPBESRZSA-N	347.371	1.057	30	1	EDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(C)=O)[C@H]1c1ccccc1	2356407177	RPGIVODCEKMHEE-RYRKJORJSA-N	331.416	1.585	30	1	EDEF	
COc1cc(OC)c(/C(O)=C2\C(=O)CN(C(C)C)C2=O)cc1OC	103273952	GDOCNDMWHOXWSA-NXVVXOECSA-N	335.356	1.801	30	1	EDEF	
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc2ccccc2c1	73164651	IOQOIXCSRBBCDP-UHFFFAOYSA-N	336.413	1.992	30	1	EDEF	
N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccncc1	49112112	JPCJGSJYXPPMAF-UHFFFAOYSA-N	349.442	1.506	30	1	EDEF	
CC(C)(C)C#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	45355292	JEHNSDQFACEPPQ-AWEZNQCLSA-N	338.363	1.485	30	1	EDEF	
COc1ccc(C(=O)OCCCCNC(=N)NCCS)cc1	95592956	IHFPTCCQKGJKSR-UHFFFAOYSA-N	325.434	1.676	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc(NS(C)(=O)=O)nc1	587919719	UCRMBEBLXVSYRC-UHFFFAOYSA-N	337.788	1.910	30	1	EDEF	
CCC=C(C)[C@H](O)[C@H](C)C(=O)NCC(=O)C(C)=C[C@@H](C)C(=O)O	2356346868	AQFDZTJTXSTJTC-IPYPFGDCSA-N	325.405	1.692	30	1	EDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(Cl)cc1	27308288	OECISSGAOJYDTB-UHFFFAOYSA-N	327.816	1.878	30	1	EDEF	
C=C1C[C@H](C(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	2356729355	AVPOASDFFDXLQS-BRFLTPSNSA-N	344.407	1.723	30	1	EDEF	
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2	40846540	KJIZQLFDAULLAK-UHFFFAOYSA-N	328.299	1.921	30	1	EDEF	
CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)C[C@H]4O[C@H]4[C@@]2(C)[C@@H]13	40410703	XZQNIGOVYWOROY-ZLNDBNLZSA-N	346.379	1.787	30	1	EDEF	
C=C1C[C@@](Cn2ccc(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O	1642821	DHBWPEHCYQTOKO-MRXNPFEDSA-N	332.743	1.589	30	1	EDEF	
C=C1[C@H](O)[C@@H]2O[C@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@]1(C)[C@H](O)[C@H](O)[C@@]32C	2356684165	MADWPRPBKSYFMB-VQOFSOFOSA-N	334.456	1.875	30	1	EDEF	
COc1ccccc1COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N	82110495	PJCIFBFSRIHBEO-AWEZNQCLSA-N	333.388	1.976	30	1	EDEF	
CN1[C@H]2CCN(C(=O)c3cccc(C#N)c3)C[C@H]2C[C@@H]1Cn1cccn1	96064431	XSFWGOTYJCWDGS-QRVBRYPASA-N	349.438	1.990	30	1	EDEF	
C=C(C)[C@@H]1C(=O)C[C@H](C)[C@@]2(O)[C@H]1C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@H]12	14613254	BSVMBYATENQPHV-ZOONWIMQSA-N	346.423	1.334	30	1	EDEF	biogenic,in-vitro
CCC(=O)C=C[C@H](O)[C@H](O)C=C[C@H](O)CCCCCCCC(=O)O	2356329086	RWRZWXXOIGHLQX-IXDOHACOSA-N	342.432	1.976	30	1	EDEF	
N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	101975624	SXAJUVAFMFFQDT-UHFFFAOYSA-N	348.290	1.570	30	1	EDEF	
C=CCCCCCCCCCO[C@H](CO)[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	28951450	HYJIPZWJVQAKKV-WRQOLXDDSA-N	332.437	1.110	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OCC(C)C)[C@H]1O	2356693108	XXEXZAUEFIXLCX-VOQGBYLISA-N	334.412	1.609	30	1	EDEF	
CN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1ccc([N+](=O)[O-])cc1	28523303	OVVJHQNOLKELIU-WNKMSZAISA-N	336.329	1.333	30	1	EDEF	
C#CCSC/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]	33968959	PHWDLXVPHXZAQH-WYMLVPIESA-N	338.820	1.952	30	1	EDEF	
C[n+]1c(/C=C/c2ccc(/C=N/NC(=N)NO)cc2)cn2ccccc21	40472337	VTQLYJQAXXONGI-IIASEUIPSA-N	335.391	1.771	30	1	EDEF	
CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	44053468	MLGMKKRBJHNJTO-OVYGPGRDSA-N	334.453	1.334	30	1	EDEF	
CS(=O)(=O)N1[C@@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO	95667507	XUAMIHNDPPLAKR-OKZBNKHCSA-N	342.420	1.965	30	1	EDEF	
N#Cc1nc2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	586925247	XWMABPNNJQSTFC-SREVYHEPSA-N	336.336	1.541	30	1	EDEF	
Cc1cc(SC(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3918623	MIECOOYWNOAOBY-UHFFFAOYSA-N	329.447	1.313	30	1	EDEF	
COCCNC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1	61928803	XHJODFOFDYSEQZ-GOSISDBHSA-N	329.400	1.563	30	3	EDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N[C@@H]3CO)cc2)cc1	95898193	BHVPTKKRAGQFTB-QRVBRYPASA-N	335.407	1.995	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2cccnc2Cl)N1	14947558	MQFJEMGVPFESQU-AGIUHOORSA-N	334.807	1.749	30	1	EDEF	
O=C(O)[C@H]1CNC[C@H](CN/N=C/c2ccccc2-n2cccc2)C1	1857585595	NFYMKZSGBZZOMS-DABZTRAVSA-N	326.400	1.711	30	1	EDEF	
N=C(N=C(N)N)SCc1cccc(I)c1	103235958	VSGGSIGQKGJSKS-UHFFFAOYSA-N	334.186	1.733	30	1	EDEF	
C=C1[C@@H]2C=C[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)OC[C@]234)[C@@H]1O	103239258	SALXTEMFWBBTBS-YPDCMUIKSA-N	346.423	1.792	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778386	VSDJZJDZDIIVFU-ZHAFUULPSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@@]3(O)[C@@H]1C5	29468021	HYVXNBHEYCFIRR-LDRQGVLPSA-N	342.395	1.563	30	1	EDEF	
CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ccccn2)CC1	34098392	HWXWBQQRUVJVQN-ATVHPVEESA-N	335.433	1.454	30	1	EDEF	
COc1cc(C(=O)O[C@@H](C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1	14490594	KDYGKLQSWCCUFT-YJBOKZPZSA-N	329.352	1.956	30	1	EDEF	biogenic
C#CCOc1ccc(C(=O)N[C@@H]2CN(CC(C)C)CCC[C@H]2O)cc1	15672086	HTTLHWPGCHPSFB-RTBURBONSA-N	344.455	1.910	30	1	EDEF	biogenic
C=CCN1C[C@H]2[C@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	40862350	PPOMIEBKBJAFCD-BPQIPLTHSA-N	332.444	1.899	30	1	EDEF	
C=CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl	98084509	JIOCCNFCDLBZGH-UHFFFAOYSA-N	335.726	1.872	30	1	EDEF	
NC(=S)N/N=C/c1cc2c(cc1I)OCO2	473151225	OJAZUYXVUHNDSA-KGVSQERTSA-N	349.153	1.187	30	1	EDEF	
C=C(CO)C(=O)OCC1=CCCC(C)=C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C1	2356452386	NMLGOWUQMSVVMQ-BBWFWOEESA-N	348.395	1.593	30	1	EDEF	
O=C(CCCC1CCN(S(=O)(=O)c2ccccc2)CC1)NO	71296436	RYBSDRNXLWAWKT-UHFFFAOYSA-N	326.418	1.763	30	1	EDEF	
C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O	95595062	MRHGGBXQWVAKGT-HIFRSBDPSA-N	346.383	1.489	30	1	EDEF	
CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887387	LPPLADYNIXUIEG-UHFFFAOYSA-N	349.221	2.536	30	1	EDEF	
CC(=N)N1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@H]12	169295073	LRKZMAAORIFJMH-FAZLRTIUSA-N	330.384	1.285	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C(C)=C/OC2=O	169338887	CRITYIVQSBBCLE-BVMMDHSVSA-N	334.324	1.169	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)CC)[C@@H]12	2356590102	DJLNFYNRDOIZDJ-ZTKVTQPASA-N	336.384	1.665	30	1	EDEF	
COc1cc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)ccc1O	40976061	RNIKCEGIODQELD-RIYZIHGNSA-N	335.319	1.734	30	1	EDEF	
N#Cc1cccc(-n2cnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)c2)c1	1857589938	OXGXQNJXMGWTOX-QGZVFWFLSA-N	338.346	1.968	30	1	EDEF	
Cc1cc(Oc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3946515	GFGARYPFCIQDDS-UHFFFAOYSA-N	347.396	1.604	30	1	EDEF	
NS(=O)(=O)c1cccc2c1C(=O)C(Nc1ccccc1)=CC2=O	103138829	SVZZSTPSCYSADN-UHFFFAOYSA-N	328.349	1.709	30	1	EDEF	
CN(C)c1ccc(C(=O)NC2(C(=O)NCC#N)CCCCC2)cc1	13676330	CIKGBCAQPJZAOZ-UHFFFAOYSA-N	328.416	1.825	30	1	EDEF	
C=C1[C@H]2C=C[C@@H]3[C@@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@@H]4[C@H](O)OC[C@]432)[C@@H]1O	2356631179	SALXTEMFWBBTBS-BGZJFMLSSA-N	346.423	1.792	30	1	EDEF	
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@H](C)[C@H]1C)[C@H]23	238751284	FLUOSFVUPTUYEX-OCKWNABVSA-N	335.400	1.049	30	1	EDEF	
NS(=O)(=O)c1ccc(CNC(=O)/C(Cc2ccccc2)=N/O)cc1	1857596724	DPFBQWMZIHXZPO-XDJHFCHBSA-N	347.396	1.023	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@]3(O)[C@@H]1C5	29468024	HYVXNBHEYCFIRR-QBDLDZAQSA-N	342.395	1.563	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1	2356301036	YGECPWAXCRDSGR-QLFBSQMISA-N	334.441	1.317	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]12	238780261	CCBNOSMFTUQQLZ-LKCSHLFESA-N	348.395	1.138	30	1	EDEF	
Cc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CCC2=NNc1ccccc1	253634595	GRBZOZQWZZDICK-JTQLQIEISA-N	325.372	1.822	30	1	EDEF	
O=C(Cc1csc(NC(=O)COc2ccc(Cl)cc2)n1)NO	28462069	NHDLNJQBMYZJTO-UHFFFAOYSA-N	341.776	1.862	30	1	EDEF	
O=C1[C@@H](Cc2ccccc2)N[C@H](Cc2ccc(F)cc2)C(=O)N1O	33818903	WDIUAMCPLUJNOL-HZPDHXFCSA-N	328.343	1.696	30	1	EDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCN(Cc2ccccc2)CC1	49942493	XVMVWAOBXDVRPZ-MRXNPFEDSA-N	333.432	1.499	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1/[nH]c(=O)c2n(c1=O)CCC=2	222364536	VLLSKMDBWJJQDE-FOWTUZBSSA-N	347.418	1.495	30	1	EDEF	
CCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC(C)C)cc2)[C@H]1CO	95897800	PVTCYFKHSMHODC-KZNAEPCWSA-N	346.452	1.696	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)CC2=C(C1)[C@@H]1C(=O)O[C@@H]3C[C@](C)(O)[C@H](C2=O)[C@@H]31	32296533	IIISAONBGZMBOM-VVWFSPNESA-N	330.380	1.740	30	1	EDEF	biogenic
CCCCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	14175463	OAZREYBYPROKTB-INIZCTEOSA-N	344.496	1.739	30	1	EDEF	
NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3cccc(CO)c32)cc1	169685130	WRFJUJGCTXCUTK-NACCWKTGSA-N	345.380	1.265	30	1	EDEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(CO[C@@](C)(O)C1)C2=O	2356851738	QJFGIAWXGDRTCJ-QGZVFWFLSA-N	334.324	1.517	30	1	EDEF	
N#Cc1ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)cc1C(F)(F)F	169719895	UQVIMLSETXYKAY-SNVBAGLBSA-N	325.246	1.672	30	1	EDEF	
Cc1cc(C)c(N=c2[nH]c(=N)[nH]c(=Nc3ccc(C#N)nc3)[nH]2)c(C)c1	1857537317	XSWQUHFEROWPBD-UHFFFAOYSA-N	346.398	1.807	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(O)=CCO)CC(=C)[C@@H]1CC=C(C)[C@H]12	2356379904	LLEISBHTKVIJHY-BTYMGIQYSA-N	346.379	1.973	30	1	EDEF	
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2cnn[nH]2)nn1	140995291	AFQOAZMIYXNWBX-ZZXKWVIFSA-N	325.288	1.249	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2C1=CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238748061	IIACBSOUZZZZAE-JQSZXOLGSA-N	348.395	1.432	30	1	EDEF	
O=C(CN1C(=O)C2(OCCCCO2)c2cc(Cl)ccc21)NO	96258364	OGOXMPUDPIQAAM-UHFFFAOYSA-N	326.736	1.172	30	1	EDEF	
C=C1C[C@@]23C[C@@]4(O)[C@@H]5[C@@]6(C)C[C@H](O)C[C@@]57[C@H]2C[C@H]1[C@@H](O)[C@H]3[C@H]7N4C6	103569570	KXIKXHXMNJBYBP-KVZCOECRSA-N	329.440	1.113	30	1	EDEF	biogenic,in-vitro
O=C1C(OCc2ccc(Br)cc2)=C(O)O[C@H]1[C@@H](O)CO	100974148	DVRWAUJZRNXVJW-ONGXEEELSA-N	345.145	1.014	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	2356336947	UJPKXOZQNNGBRA-KIBPLOJOSA-N	346.423	1.325	30	1	EDEF	
Fc1cccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@H]3C4)c1	13797991	CCIIKCAPSDBABC-VMZNBEPHSA-N	327.384	1.921	30	1	EDEF	
NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccccc2)=N/O)cc1	1857584525	VMBCQEIVRAHIBZ-NBVRZTHBSA-N	333.369	1.345	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	2356419740	BRKFVUOHGCYTSO-ZVWKCAGCSA-N	346.379	1.346	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@@H]1[C@H](O)[C@@]3(O)OC2	2356744368	ZPYMPTHHUSSQFA-JWLXAIGISA-N	348.439	1.405	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C[C@@]2(C)[C@@H](O)CCC(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238747346	MHDVLFZPAOBMJD-GTPBXFKWSA-N	348.395	1.282	30	1	EDEF	biogenic
N[C@H](C[C@@H]1C/C(=N\[C@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	685933077	QDTWKLJWNHRCPJ-DJUNLMCWSA-N	328.368	1.816	30	1	EDEF	in-vivo
COc1cc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)cc(OC)c1OC	103273949	XLFPTKHNMIKBIJ-PFONDFGASA-N	335.356	1.801	30	1	EDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NOC)c2cc(C)ccc21	66103516	YFYQQTVCZZTJGS-VKAVYKQESA-N	349.460	1.371	30	1	EDEF	
NC(=O)[C@]1(c2cccc(OCc3ccccc3)c2)C[C@@H]1C(=O)NO	29135464	NIKMJLUIYYZWFB-QAPCUYQASA-N	326.352	1.514	30	1	EDEF	
O/N=C\c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N\O)cc2)cc1	45498862	DSMIGKVVPVSRBH-UHFFFAOYSA-P	348.406	1.974	30	1	EDEF	
C[C@@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O	40848263	DUGBMGNBJJXSSI-MFKMUULPSA-N	342.486	1.874	30	1	EDEF	
N#C[C@@H]1CCS[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12	49785440	TVTDTLCIQJKNCW-BFHYXJOUSA-N	331.397	1.869	30	1	EDEF	
N#Cc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	29572105	BZPAVPACCIQPGG-UHFFFAOYSA-N	343.397	1.782	30	1	EDEF	
COc1cc(N(CC(=O)O)C(=O)[C@H](C)CS)cc(OC)c1OC	28257370	CGFHIBZJRVXNSO-SECBINFHSA-N	343.401	1.696	30	1	EDEF	
C[C@@H]1C[C@H]2[C@H]3C=C4C(=O)C[C@H](C[C@@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O	2356691949	BYUKEFZLYIFNCB-RWCNOQMSSA-N	330.380	1.596	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](CC[C@H]1[C@H]2O)[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O	2356738593	WERAVKCWKIBKGM-BPYJEGCDSA-N	346.423	1.611	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	36532671	IXORZMNAPKEEDV-RYYGWMDWSA-N	346.379	1.027	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)c1	72105014	ZVSFMHFTVPMOIX-SSDVNMTOSA-P	348.406	1.265	30	1	EDEF	
COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@@H](C)[C@]1(C)CO	14824003	UYYJOOGGIHJMRL-YYSFKGJASA-N	332.352	1.906	30	1	EDEF	biogenic
COC(=O)CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82064936	HURUIHKJLOTKLS-CQSZACIVSA-N	347.371	1.264	30	1	EDEF	
COC1=CC(=O)C([C@H]2CC(=O)c3cc(OC)cc(O)c3O2)=CC1=O	85834773	ABSOTPFOHZBUOB-OAHLLOKOSA-N	330.292	1.343	30	1	EDEF	
CO[C@]12Oc3ccc(O)cc3[C@]1(O)C(=O)C=C(c1ccccc1)C2=O	1772633685	QJHUHEOIVVQFOE-RBUKOAKNSA-N	338.315	1.550	30	1	EDEF	
C=C1CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@]2(O)[C@H](OC(=O)C(=C)C)C1	2356387706	DXDWKQKQFCZAMH-YXBKOPBNSA-N	348.395	1.975	30	1	EDEF	
COC(=O)c1cccc(-c2ccc3c(n2)C(=O)C(N)=C(OC)C3=O)n1	103269701	PMYYPYYHACQMIU-UHFFFAOYSA-N	339.307	1.126	30	1	EDEF	
NC(=O)c1cc[n+](-c2ccc(-[n+]3ccc(/C=N/O)cc3)s2)cc1	45339165	MPVCGVVQIVTSKT-UHFFFAOYSA-P	326.381	1.209	30	1	EDEF	
C=C1[C@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]14OC2=O	257378939	APBPHWLOGNJBLH-HKYLAJGCSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
O=C[C@H](CC(=O)O)NC(=O)c1cncc(-c2ccc(C(=O)O)cc2)c1	26888	JNRAPROKLOUIRA-AWEZNQCLSA-N	342.307	1.219	30	1	EDEF	in-vivo
CC(=O)NCCSC(=O)C=CCCC[C@H](O)C=CC[C@@H](C)O	2356433861	WWHBTBOQYHCJSL-HIFRSBDPSA-N	329.462	1.797	30	1	EDEF	
O=C(CCCCCCNC(=O)c1ccc2c(c1)CCC(=O)N2)NO	222861532	ITSLNGBJYKFUFZ-UHFFFAOYSA-N	333.388	1.757	30	1	EDEF	
NC(=O)c1cc(Cn2ccc3cc(C(=O)NO)ncc32)ccc1F	45299785	LRHGZRDMOPGYEC-UHFFFAOYSA-N	328.303	1.442	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@@]32O)C1=O	95099231	MMIGSLPKWUHYCM-FYSRNXCHSA-N	346.423	1.023	30	1	EDEF	biogenic,in-vitro
C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)C=CC2=O	238789701	AYICIQWCTWRIFH-HMMHWVSVSA-N	346.423	1.181	30	1	EDEF	
C#CCN(CC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857629544	WAUXHXYSNQFRRA-UHFFFAOYSA-N	343.460	1.424	30	1	EDEF	
CCC[C@H]1[C@H](c2ccccc2)[C@]2(C#N)C(=O)N[C@]1(O)CC2(C#N)C#N	101192714	BJHORRYYTAYWKY-SAKMYQHLSA-N	334.379	1.952	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)[C@H](O)C[C@@H]2O)[C@H]2OC(=O)C(=C)[C@H]21	2356519727	NTCSHISKGXYZGN-IVKYJHOVSA-N	348.395	1.424	30	1	EDEF	
C=CCN1C[C@@H]2[C@@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC	40861399	PPOMIEBKBJAFCD-JQHSSLGASA-N	332.444	1.899	30	1	EDEF	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N	95897850	OLZLVTVKRWGCKS-NSHGMRRFSA-N	337.423	1.189	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)O[C@H]2C(=O)[C@H]4[C@H]13	238771726	PYPSGVNKYAOLQT-BXBNOWQESA-N	330.380	1.692	30	1	EDEF	
C=C1C/C(=C\C)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23	238745916	CKFXJHJHEXJESP-SDRHEMSVSA-N	335.400	1.193	30	1	EDEF	
COC1=C2CC3=c4cc(OC)c(OC)cc4=CN(C)C3=C2C=CC1=O	377364986	OJRUYWICUNEGGF-UHFFFAOYSA-N	337.375	1.235	30	1	EDEF	
Cc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])[C@]21NCCc2ccc(O)cc21	963328514	HFWBOXXOEGXSJI-AEFFLSMTSA-N	340.335	1.654	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)nn3C)nc-2c2n(c1=O)C[C@H](CC)N2	169724893	NOPLGTQQMKAOBP-NSHDSACASA-N	339.403	1.644	30	1	EDEF	
COC1=CC(=O)C(CCC(=O)c2ccc3c(c2)OCO3)=C(OC)C1=O	103256158	HDJLVVIFYUUXEJ-UHFFFAOYSA-N	344.319	1.961	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cccc(C(=O)O)c2=O)[C@@H]1O	27558652	JDGHQDSFWOJHED-CABCVRRESA-N	340.335	1.539	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	2356514606	IZLFTLDLFQILLE-WFKWCTOUSA-N	346.379	1.027	30	1	EDEF	
C=C1[C@@H](C=CC2=CCOC2=O)[C@@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@H]2C[C@H]1O	2356753240	GVULAPZJWRQNHX-WDBHGICGSA-N	348.439	1.739	30	1	EDEF	
C=C(C)C(Cl)=C=C1[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@@H]1O	2356790132	FEYOKMFCRWFDAK-MCZCMRFHSA-N	328.792	1.012	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C\OC2=O	169338892	IMOBDMOEKOBTBM-ABEROCQPSA-N	338.287	1.076	30	1	EDEF	
C#CCNC(=O)[C@@H]1O[C@H](CCN(C)CCc2ccccc2)CC[C@H]1O	2356872314	YRMFNDNHVZXNKK-IPMKNSEASA-N	344.455	1.209	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)C(=C(C)C(=O)C[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	238732448	WZPNWHQWBQGEJO-KQHRVAEHSA-N	346.379	1.632	30	1	EDEF	
N#C[C@H]1CCS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N21	169335528	TVTDTLCIQJKNCW-MCIONIFRSA-N	331.397	1.869	30	1	EDEF	
N#CCNC(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169699012	DUVUUUCGHHWLOH-INIZCTEOSA-N	325.376	1.236	30	1	EDEF	
COC1=C/C(=c2/ccnc3c2=C(C)NN3c2cccc(F)c2)C=CC1=O	206395113	PAAMPYNPQDYZNK-SSZFMOIBSA-N	349.365	1.825	30	3	EDEF	
NC1=Nn2c(nc(-c3ccccc3)cc2=O)/C1=N/Nc1ccccc1	103765229	RLYCSUZXNOZUQC-CJLVFECKSA-N	330.351	1.860	30	3	EDEF	
C=CCO[C@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C	29040244	MVXMDKOFWZTMSB-GPQGOHGBSA-N	336.432	1.646	30	1	EDEF	
CC=CC(=O)O[C@H]1[C@H](O)[C@]2(C)[C@@]3(C)CC(=O)C(C)=C[C@H]3O[C@H]1[C@]21CO1	2356829564	IZPRYDHDQDJCDG-RJHGQXRGSA-N	348.395	1.317	30	1	EDEF	
N#C[C@H]1CC[C@@H](O)C[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221167744	UGSKHTPSJYLBMM-UXIGCNINSA-N	325.372	1.951	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@H]1[C@@]42CCC[C@@]1(C)C(=O)O2	104354869	APBPHWLOGNJBLH-UEFTYMNVSA-N	330.380	1.746	30	1	EDEF	in-man
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)OC)[C@@H]1[C@@]2(C)CC[C@@H](O)[C@@]14OC2=O	2356620768	DWEUGBMJVVARSR-MOSDLTLSSA-N	344.407	1.835	30	1	EDEF	
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1	223256046	PGHJYUATTUXMSH-ZDUSSCGKSA-N	332.360	1.944	30	1	EDEF	in-vitro
N#Cc1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1C(F)(F)F	587971040	RENZQJFRPCESJH-ILWJIGKKSA-N	339.229	1.952	30	1	EDEF	
CC(CO)(CO)NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	199258859	RWZRDVKLLCHAOY-UHFFFAOYSA-N	328.343	1.094	30	3	EDEF	
CO[C@]1(C#C[C@](O)(c2ccccc2)c2cccnn2)CN2CCC1CC2	28567870	QJIZOYTUFMNZTI-RTWAWAEBSA-N	349.434	1.827	30	1	EDEF	
CCCC=CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)C1=O	2356626788	JFPPAMKYTXBMED-VDZJLULYSA-N	348.395	1.690	30	1	EDEF	
O=C(NO)[C@@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(F)cc1	95578515	RDXBTUMSUACFNS-HNNXBMFYSA-N	334.322	1.945	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257528669	RAXXBLUAHMNNDW-XUGKGZAYSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@]1(CC2=O)CN(C)C(CN)=CC1=O	587477345	QQASCULJMFYTTO-GOSISDBHSA-N	330.384	1.406	30	1	EDEF	
Cc1cccc(-c2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)c1	13835917	TUCWJOZUVUUUBG-AWEZNQCLSA-N	347.392	1.983	30	1	EDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](O)CN)c21	14947104	KAJOBXDSMROSCM-BKLZJWBFSA-N	341.342	1.326	30	1	EDEF	
COC1=C(OC)[C@@]23CCc4ccc(OC)c(O)c4[C@]2(CCN3)CC1=O	102982952	KTRLYLXLXTXHPM-OALUTQOASA-N	345.395	1.794	30	1	EDEF	
CCOC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872310	PWNXZKXWUNNAMN-ONEGZZNKSA-O	327.384	1.503	30	1	EDEF	
C=CCc1cc(CCC(N)=O)ccc1C#C[C@@]1(O)CN2CCC1CC2	27707030	QTOHFRVSBTVFQJ-OAQYLSRUSA-N	338.451	1.641	30	1	EDEF	
CC(=O)N1CCC2(CC1)CC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	73221435	BVPNXVSUYKESDG-HWKANZROSA-N	344.367	1.552	30	1	EDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(-n3cncn3)cc1)C2=O	1857620959	JLVUYMWXRVXCEG-NVNXTCNLSA-N	332.319	1.982	30	1	EDEF	
C[C@H](c1ccc(C#N)cc1)N1C[C@H](N)[C@H](C(=O)N2CCC[C@H]2C#N)C1	28955133	NIUDDYDKJLAUNZ-RNJTYBCJSA-N	337.427	1.393	30	1	EDEF	
NC(=O)OCc1c2c(n3c1[C@H]1C[C@@H]1C3)C(=O)C=C(N1CCCC1)C2=O	100900180	KBHMHYRFYKBMIG-ZJUUUORDSA-N	341.367	1.559	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778391	VSDJZJDZDIIVFU-PFZGFWQUSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(C(=O)O)ccc2=O)[C@@H]1O	27558306	XZLYGWRQVMAXGZ-CVEARBPZSA-N	340.335	1.539	30	1	EDEF	
N#C[C@@H]1CCC[C@@H](O)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969088	GVFQMFLSGMSFPE-NILFDRSVSA-N	325.372	1.951	30	1	EDEF	
CCOCCC/N=C/c1c(O)nc(=O)n(Cc2ccccc2)c1O	1779703114	GTTQRWAXCNSAQI-WOJGMQOQSA-N	331.372	1.548	30	1	EDEF	
CCC(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C	1911575029	ZWGCULJAABCIOL-GFCCVEGCSA-N	339.403	1.196	30	1	EDEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCC4CCCCC4)[C@H]3C2)nc1	101929010	SYKXAFABQPXBGT-FICVDOATSA-N	331.420	1.200	30	1	EDEF	
CCN/C(=N/S(=O)(=O)c1ccc2c(c1)NCC2)N1C[C@H](CC)C=N1	115415589	NNRSFWTVDGRFEI-GFCCVEGCSA-N	349.460	1.636	30	1	EDEF	
CCCCCCCCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)O)[C@H]1O	58581487	QTMRSPJHMPUVKD-VNHYZAJKSA-N	335.466	1.881	30	1	EDEF	
C=CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28951440	JVPZFKPXWHKTKZ-NQNKBUKLSA-N	332.437	1.110	30	1	EDEF	
CO/C(=N\OC[C@H](O)CN1CCCCC1)c1nc2ccccc2o1	43016833	RGHPTROFJNQWAL-JPWUFHEYSA-N	333.388	1.999	30	1	EDEF	
COc1ccc(OC)c([C@H](C#Cc2c(C)nc(N)nc2N)OC)c1	45314908	CJBZIFQRSVRAHN-HNNXBMFYSA-N	328.372	1.706	30	1	EDEF	
CCS(=O)(=O)N1[C@H](CO)[C@H](c2ccc(C#CC(C)C)cc2)[C@@H]1C#N	95897801	PVTCYFKHSMHODC-RCCFBDPRSA-N	346.452	1.696	30	1	EDEF	
O=C(/C=C/c1ccc(S(=O)(=O)n2ccc3cccnc32)cc1)NO	169343731	QCJNCGGPRNOTNW-VMPITWQZSA-N	343.364	1.792	30	1	EDEF	
C=CCc1cc(C(=O)O)c(=O)n2cc(F)c(N3CC[C@H](N)C3)c(C)c12	6520857	LFVVRZIZSIADBG-LBPRGKRZSA-N	345.374	1.711	30	1	EDEF	
CC(=O)OC1=C[C@@]2(OC(C)=O)CC(C)(C)[C@H]1[C@H]1C(=O)C=CC(=O)[C@@H]12	102956675	HGLNSMLFIIDKCZ-LISAXSMJSA-N	332.352	1.735	30	1	EDEF	
CC(C)[C@@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13741608	MIQFXJKPZRPRNQ-UONOGXRCSA-N	347.371	1.057	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@](C)([C@@H]1[C@@H]3C(=O)O)[C@H]1O[C@@H]1[C@H]2O	104355538	GKOVHAGMHIIKFS-XVUHPPKKSA-N	346.379	1.123	30	1	EDEF	in-man
C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@@H](O)CC[C@H]4OC(=O)C(=C[C@H]32)C4=O)C1=O	2356500437	VTYSUCVVALGVGJ-SVYFIOAOSA-N	330.380	1.596	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](C(=O)C(=CCO)CO)CC(C)=C1CC=C(C)[C@H]12	2356568042	DYOLWJHGBLMXRV-DODZYUBVSA-N	344.407	1.867	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1	40954127	IHHYZDAZOXJYIO-HOTGVXAUSA-N	326.400	1.151	30	1	EDEF	
CC(C)(C)NC(=O)N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1	299819333	BCTKXGZXZRVSQJ-CYBMUJFWSA-N	331.376	1.517	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(=O)c(=O)[nH]c2c1	587909909	CJALGXGIGSRLKK-UHFFFAOYSA-N	327.727	1.673	30	1	EDEF	
CC(=O)NCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1	1857643415	UHGRQDPSSKEARG-UHFFFAOYSA-N	349.354	1.152	30	1	EDEF	
CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O	8860683	JIYUIYHNIILRJI-SFHVURJKSA-N	348.351	1.918	30	3	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356596874	UJSUKTDDQNETGI-LORHWOILSA-N	348.395	1.690	30	1	EDEF	
COC1=C[C@@]23C[C@@]4(CN(C)[C@@H]4C2=CC1=O)c1ccc(OC)c(O)c13	2356716560	QLWQSBDKYZPCAG-GUDVDZBRSA-N	325.364	1.647	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@](C)(O)C=C3C(=O)[C@]4(C)O[C@@H]4[C@]3(O)C1=O)C2(C)C	2356781566	IWOUTWNBTMSJLV-SAMZAFKDSA-N	348.439	1.796	30	1	EDEF	
O=C1C=CC(=C2C=C(C(=O)N3CCN(c4ccccc4)CC3)NO2)C=C1	15973626	RVQNZCVNZYOLFN-UHFFFAOYSA-N	349.390	1.703	30	3	EDEF	
C[C@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@@H]12	100075882	DJOQHRLILDBUSE-LTCOOKNTSA-N	336.351	1.653	30	1	EDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1ccc(S(=O)(=O)O)cc1	104006100	SJIRDWJCSJBZQS-CMDGGOBGSA-N	337.313	1.033	30	3	EDEF	
C[C@]12CNC(=O)N1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	40762190	NEEMHIZBKTVYCW-CYBMUJFWSA-N	338.245	1.828	30	1	EDEF	
O=C(O)CO/N=C1\C2=CC=CCC2=N\C1=C1/C(=O)N=C2CC=CC=C21	95920659	BFQRPTKOSYMPOL-LALPNIDTSA-N	335.319	1.906	30	1	EDEF	in-vivo
CN(C)S(=O)(=O)c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1	653788965	LPWLJVYZTTXRBI-LZYBPNLTSA-N	336.373	1.189	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C1=O	587038513	KDKZFQUMZKLQEE-YFKPBYRVSA-N	338.780	1.163	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\C[C@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	155832822	JOUCMZSFDFFLDB-CDXJVMFVSA-N	348.395	1.595	30	1	EDEF	
COc1ccc(/C=C/C=N/N2C(=S)N[C@H]3[C@@H]2N(C)C(=O)N3C)cc1	1857647222	UZJFISCKTXHADG-JGFFZBFMSA-N	345.428	1.534	30	1	EDEF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NCc2cccc(C#N)c2)cc1	2356287393	IEESMOYGDCRYEY-LWYYNNOASA-N	338.407	1.934	30	1	EDEF	
O=C(O)COc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1	27429340	PCJSYWZDXTYNCX-WLRTZDKTSA-N	344.275	1.883	30	1	EDEF	
COc1ccc(CCN=C2N[C](NCCO)c3ccccc3N2)cc1	2356813658	XSQMFTLSQIELDD-UHFFFAOYSA-N	339.419	1.728	30	1	EDEF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H]1C[N+](=O)[O-]	587261570	CLKHEANUDGHULQ-ICCXJUOJSA-N	337.339	1.967	30	1	EDEF	
CN(C)c1cc(CNCCCS)nc(CNCCCS)c1	5887879	LXQHPHHQPHWRIX-UHFFFAOYSA-N	328.551	1.967	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@]4(C)O[C@H]2C(=O)[C@@H]4[C@H]13	169672571	PYPSGVNKYAOLQT-JLURMUQXSA-N	330.380	1.692	30	1	EDEF	
COC(=O)[C@@H](NC(=O)CCCCCCC(=O)NO)c1cccs1	26997760	KEAZIFOMJUWUOC-AWEZNQCLSA-N	342.417	1.924	30	1	EDEF	
Cn1cnc2c(C#N)c(N3CCNCC3)n(Cc3ccccc3)c2c1=O	73276155	FDUQJRBQYBRITF-UHFFFAOYSA-N	348.410	1.065	30	1	EDEF	
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(C)ccc3[n+]2[O-])cc1	40403768	NXHLAWOIJFOBBG-UHFFFAOYSA-N	335.319	1.740	30	1	EDEF	
N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/NC(=N)N)s2)cc1	653691255	QAYDUOWUEGJVOL-OKXCLTPOSA-N	328.405	1.049	30	1	EDEF	
C=C1C/C(=C\C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23	105033686	FCEVNJIUIMLVML-ATRLXCOPSA-N	333.384	1.113	30	1	EDEF	
C=CCS(=O)(=O)c1nnc(-c2cc(OC)c(OC)c(OC)c2)o1	28648993	VQGVDXKGBDLULQ-UHFFFAOYSA-N	340.357	1.722	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@H]2NCCc5c[nH]c(c52)C4=O)SC3=C1	2356874157	YTGCDGLBEPJEOY-MIUNTBIASA-N	337.404	1.727	30	1	EDEF	
COC(=O)C[C@@H]1C(=O)C=CN(CCc2c[nH]c3ccccc23)C1=O	957743205	IJUQPSDMJZDBJU-CQSZACIVSA-N	326.352	1.815	30	1	EDEF	
CCOC1=CC=C/C(=C\NN/C=C2\C=CC=C(OCC)C2=O)C1=O	103656148	SDMMYDJUXCTSBE-PHEQNACWSA-N	328.368	1.967	30	3	EDEF	
CCCS(=O)(=O)N1N=C(OS(C)(=O)=O)C[C@@H]1c1ccccc1	27882459	APTCAOUCJWKUDQ-GFCCVEGCSA-N	346.430	1.463	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H]2O)[C@H]1O	2356867854	WWVZJFILZLMLSF-ODELPDPUSA-N	348.439	1.246	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238755926	ZTWGPLAYNYLUSL-YKUFKEQRSA-N	348.395	1.712	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257563012	VFOHPKBOIYTDJT-SSGODPDCSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(C(N)=O)c3[nH]2)C1=O	587040061	ZCODNDGUVBNQRB-JTQLQIEISA-N	330.369	1.454	30	1	EDEF	
CC[C@]1([C@@H]2C(=O)C=C(C)OC2=O)NCCc2nc3ccccn3c21	962981043	DCMNARPTGOUACK-CRAIPNDOSA-N	325.368	1.731	30	1	EDEF	
C=CCC1=C/C(=C\C=C2\NC(=O)C([N+](=O)[O-])=C(O)N2)C=C(OC)C1=O	15952970	ZHHHXFCXRJEIFZ-BGNLXQKFSA-N	345.311	1.093	30	3	EDEF	
N#Cc1ccc(/C=C/C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	15270385	RUDKTTVMPVEEGS-BJMVGYQFSA-N	327.365	1.858	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@]3(O)[C@H]1C5	143643268	HYVXNBHEYCFIRR-FSBXDIEVSA-N	342.395	1.563	30	1	EDEF	
COc1ccc(OC)c2c1C(=O)C(Cl)=C(N1CCOCC1)C2=O	1857559397	YZWHPRXLCBWEEP-UHFFFAOYSA-N	337.759	1.865	30	1	EDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	100003068	DUQSSEQKLJQACA-DEEHXOFHSA-N	348.395	1.878	30	1	EDEF	biogenic,in-vitro
C=C1C[C@@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	26499296	ITRWFMZVHLBLKJ-QGZVFWFLSA-N	330.315	1.383	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNS(C)(=O)=O)C=C1C	2356309887	WLXRRODRTQMVFM-HRCADAONSA-N	340.489	1.530	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	33830074	UPCTWJNMQCQZPT-DWCZIVORSA-N	346.379	1.029	30	1	EDEF	in-man
CC(C)C[C@H](C(=O)NO)C(=O)NC1CCN(Cc2ccccc2)CC1	35276007	FQFQCZSPMLAYEP-KRWDZBQOSA-N	347.459	1.935	30	1	EDEF	
COc1ccc([C@@H](O)[C@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587937199	OGMQUBHHCUMJHS-XPTSAGLGSA-N	334.339	1.942	30	1	EDEF	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2nc(C#N)c(C#N)nc2[nH]1	587223345	CMVGCZZOCWWIGG-SNVBAGLBSA-N	347.338	1.180	30	1	EDEF	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccccc1C#CCCO	1772622645	OKWHDQYRYNJMFC-INIZCTEOSA-N	328.368	1.612	30	1	EDEF	
O=C(CCCCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NO	1857635181	UEIOFMPNEODIED-KRWDZBQOSA-N	331.372	1.446	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781406	UPCTWJNMQCQZPT-JIJCMNDFSA-N	346.379	1.029	30	1	EDEF	endogenous,in-man
CC(=O)O[C@@H]1C[C@]2(C)O[C@]23C(=O)C=C(C)[C@]3(C)[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356500342	UQVLTSKOVMGPEN-VTXVEPONSA-N	334.368	1.563	30	1	EDEF	
Cc1c(N2C[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl	28822681	XFADBKORAWPWJX-NEPJUHHUSA-N	327.793	1.020	30	1	EDEF	
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	66122906	PYIDGJJWBIBVIA-ZBRFXRBCSA-N	348.480	1.724	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@]2(C)C(=O)O[C@]31CC[C@H]2O	85800289	RLZBXKKKLIYURW-XSSQPJRTSA-N	348.395	1.107	30	1	EDEF	in-man
C=C[C@]1(C)C=C2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)C[C@@H]1O	96086186	GMBCLCQVLOXAGM-JFNPQPDZSA-N	348.439	1.713	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)[C@H](OCC)O[C@@H](O)[C@@]3(C)C[C@H]12	238765116	LSNHFIKGAAQIAY-FKMLTPTESA-N	326.389	1.209	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)C1=O	587038260	FVIXNERZZALBJR-SECBINFHSA-N	333.329	1.659	30	1	EDEF	
COC1=C/C(=c2/cnc3n2NC(c2cccc(F)c2)=CC=3)C=CC1=O	205214149	MBYWQHYASZDJHX-SSZFMOIBSA-N	335.338	1.221	30	3	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365821	VFOHPKBOIYTDJT-TUEWWKHXSA-N	348.395	1.107	30	1	EDEF	in-man
CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2	2356589865	VTOXRCVJIZRFNI-XRZWVALYSA-N	333.432	1.773	30	1	EDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]1[C@@H]2CC(=O)N1C	2356611151	MENBYVFGLMZQHZ-ATMCTYLGSA-N	345.395	1.317	30	1	EDEF	
C[C@@H]1OC(c2ccccc2O)=N[C@H]1C(=O)N(O)CCc1cnc[nH]1	2356806540	VUWQVSPTFMKLPM-IINYFYTJSA-N	330.344	1.110	30	1	EDEF	
CC(=O)O[C@@H]1C[C@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]1C(C)C	238764902	VOWGEZVKTJIMKD-BEPHGODMSA-N	326.389	1.229	30	1	EDEF	
N#CCCNC(=O)[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772648035	AGZKYRXPTPBPOZ-HAQNSBGRSA-N	337.387	1.909	30	1	EDEF	
CCCCCC=CC1=CC(=O)[C@H](O)[C@](O)(CC=C(C)C(=O)O)[C@@H]1O	2356323435	KUKDHFMUSAZTFT-RYRKJORJSA-N	338.400	1.506	30	1	EDEF	
N#Cc1ccc(NC(=O)[C@H](CCC(=O)O)NC(=O)C(F)(F)F)cc1	27314310	BVKPTAWUJKLCEO-JTQLQIEISA-N	343.261	1.409	30	1	EDEF	
COC1=CC2=C3C=c4cc(OC)c(OC)cc4=CN3CCC2=CC1=O	38421791	YKOWIGFWFQCIKO-UHFFFAOYSA-N	337.375	1.235	30	1	EDEF	
C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1	1857591620	LTCYQYLWFZWWFW-XDHOZWIPSA-N	328.393	1.965	30	1	EDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	103993807	PEJMUIMOMUNBAK-BQYQJAHWSA-N	347.243	1.603	30	3	EDEF	
C[C@@](CCc1ccc(OCC2CC2)cc1)(C(=O)NO)S(C)(=O)=O	169686456	KRZQLQAHWQEMBO-MRXNPFEDSA-N	341.429	1.717	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	8552071	KHSCYOFDKADJDJ-VBYGDGQVSA-N	346.379	1.058	30	1	EDEF	endogenous,in-man
CN(C)S(=O)(=O)Nc1cccc(/C(=N/O)c2cccc(CO)c2)c1	27424135	YALATJSEUOERFU-WUKNDPDISA-N	349.412	1.624	30	1	EDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc([N+](=O)[O-])cc1)NO	49053566	KVLGBDQRHFSXJT-UHFFFAOYSA-N	338.320	1.100	30	1	EDEF	
CCCCCCC[S@@](=O)CC(P(=O)(O)O)P(=O)(O)O	95583825	MDPWPJTXUKMLPS-IBGZPJMESA-N	336.283	1.387	30	1	EDEF	
COc1ccc(CNC(=O)N[C@H](C(=O)NO)c2ccccc2)cc1	95563982	UJMVGBOQZUQFFD-HNNXBMFYSA-N	329.356	1.741	30	1	EDEF	
CN(C)C(=S)N/N=C\C(=N/NC(=S)N(C)C)c1ccccc1	1653424	LKFNJXLIFHTTQD-RWIOWDNPSA-N	336.490	1.249	30	1	EDEF	
CN(C)C(=O)[C@@](C)(O)C#Cc1cccc(-c2c[nH]c3c[nH]c(=N)nc23)c1	1857562115	UVFRTCWEBTUKIS-IBGZPJMESA-N	349.394	1.228	30	1	EDEF	
COC1=CC(=O)c2c(O)c(C=CC=CC(C)=O)c(O)c(O)c2C1=O	2356345571	VCZWDDRTRQBHBT-UHFFFAOYSA-N	330.292	1.871	30	1	EDEF	
CCCn1c(=O)c2nc([C@H]3C[C@H]4C[C@@H]3[C@H]3O[C@H]43)[nH]c2n(CCC)c1=O	100793184	OQCJPFYWFGUHIN-CAFXUDQZSA-N	344.415	1.597	30	1	EDEF	
COC1=CC(=CNS(=O)(=O)CCc2ccccc2)C=C(OC)C1=O	61872335	MZCFUUYMQULFJE-UHFFFAOYSA-N	349.408	1.676	30	3	EDEF	
CC1=CC(=O)[C@@]2(C)[C@@H]3[C@@H](O)[C@@H]4CC(=O)[C@@H]5[C@@]4(C)OC[C@]53C(=O)C[C@H]12	2356682498	VTUPQDUAXVHMGB-PPJMNEDJSA-N	330.380	1.082	30	1	EDEF	
CCn1c(SCC2=CC(=O)C(=O)CO2)nc2ccccc2c1=O	957861892	JCTIBJXMKRPWLG-UHFFFAOYSA-N	330.365	1.561	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)Nc2ccc3nc(N)nc(O)c3c2)cc1	1772576630	KHPJKUWEOKANQU-UHFFFAOYSA-N	341.352	1.590	30	1	EDEF	
COC(=O)[C@@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O	14613577	OOXFQLGEGVNXBG-RDTXWAMCSA-N	344.319	1.615	30	1	EDEF	biogenic
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)/C=C\[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	238746798	RWWQWKJSBZYQNT-JMVKSVGGSA-N	348.395	1.878	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)Cc1ccccc1	95898255	SEDZELNMUHOWSZ-OKZBNKHCSA-N	342.420	1.869	30	1	EDEF	
O=C(O)C1=CC(=O)[C@@]2(CO1)CC(=O)c1ccc3c(c1O2)CCCC3	587536561	VPGQBZDHCAWNGQ-SFHVURJKSA-N	328.320	1.837	30	1	EDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc([S@@](C)=O)cc1	169330235	XTOGFGQDZBWWDU-QSKPPONYSA-N	326.462	1.914	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCCS2(=O)=O)[C@@H]1O	27558430	OYBRYXFAIMHMJB-CABCVRRESA-N	336.413	1.557	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](CCC1=O)[C@H]4O	2356795549	MFAGXEYKZNBHOW-IBJFBRFESA-N	348.395	1.690	30	1	EDEF	
Cc1cc(N2CC[C@]3(CCCN(CCO)C3=O)C2)nc(C)c1C#N	91974067	CZSDRIXCANQWHR-GOSISDBHSA-N	328.416	1.381	30	1	EDEF	
CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@@H]1O[C@H]12	2356451145	UPQMGPGUBWPRQV-AJVNXVRISA-N	349.427	1.772	30	1	EDEF	
N[C@@H](C[C@H]1C/C(=N\[C@@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	103558855	QDTWKLJWNHRCPJ-YCHYBYHRSA-N	328.368	1.816	30	1	EDEF	in-vitro
Cc1c(/N=C2\N(C(N)=O)C[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl	100420984	HTRWURBNWYFPJF-PQXDSQRDSA-N	333.779	1.337	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)C=CC(C)(C)[C@H](O)CC[C@]3(C)[C@H]2O)[C@H]1O	2356818113	DQPFXVZYBRHOPE-VXWJVTLDSA-N	348.439	1.556	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356604690	CXDFJLQIPUJSIX-BRWVUGGUSA-N	348.395	1.593	30	1	EDEF	
NC(N)=NC(=O)c1ncc(-c2ccc(-c3ccccc3)cc2)nc1N	40879510	LWBCPSJKLVMZPX-UHFFFAOYSA-N	332.367	1.806	30	1	EDEF	
CC[C@@H](C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(C)=O)[C@@H]1C(C)C	238731839	RZTGUKIUZAJSPI-HLRQMNNKSA-N	326.389	1.650	30	1	EDEF	
C#CCn1c(=O)c2c(nc(/C=C/c3cccs3)n2C)n(C)c1=O	13776424	LIZGIRQLRNBWRC-BQYQJAHWSA-N	326.381	1.299	30	1	EDEF	
COc1ccc(OC[C@H]2CC[C@@H](C(=O)N3CCC[C@H]3C#N)N2)cc1	14947542	FSKIXIBBRJSXJE-KEYYUXOJSA-N	329.400	1.709	30	1	EDEF	
N[C@@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	52971598	IJKAMZXOXNCVLP-INIZCTEOSA-N	327.384	1.091	30	1	EDEF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2cccc(C#N)c2)[C@H]1O	2356743481	FXDHAWCCPNTQOB-XYJFISCASA-N	345.443	1.329	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]1CO	95897465	CRXSCSOEZCOBCF-BRWVUGGUSA-N	330.409	1.060	30	1	EDEF	
CN(C)S(=O)(=O)CCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586930647	NYTRIWJGFPBSMG-UHFFFAOYSA-N	346.334	1.887	30	1	EDEF	
C[C@@H](O)[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586979	SJSDDIGSEDRGPE-ABAIWWIYSA-N	337.441	1.130	30	1	EDEF	
C=CCOC(=O)C(=O)/C=C/c1c(C)n(C)n(-c2ccccc2)c1=O	13634540	XKLDZQFLDYFBJU-ZHACJKMWSA-N	326.352	1.796	30	3	EDEF	
COc1ccc(S(=O)(=O)N/N=C\c2ccc3c(c2)OCO3)cc1	33303550	HQIFYPAGDZCFPD-SXGWCWSVSA-N	334.353	1.736	30	3	EDEF	
O=C(/C=C/c1ccc(C2=NO[C@@H](CN3CCOCC3)C2)cc1)NO	40395071	WMGJDDZLONBKAB-YFCVBGDOSA-N	331.372	1.030	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1cc(=O)c2ccccc2[nH]1)C(=O)NCC#N	82061471	UKPOSYATCMUMFU-AWEZNQCLSA-N	340.383	1.312	30	1	EDEF	
O=C1CNC[C@H]2[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H](CO)N12	95797050	XPSHGEXNPFHUTP-QKNQBKEWSA-N	338.451	1.877	30	1	EDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)NC[C@H]2C#N	587797251	RKDPDRIFMVJFSB-XOHTZPTOSA-N	338.180	1.587	30	1	EDEF	
N#Cc1nc2nc(-c3cccc(-c4cnc(N)nc4)c3)[nH]c2nc1C#N	587254983	UDBYFVDSGYIRHN-UHFFFAOYSA-N	339.322	1.802	30	1	EDEF	
CCN(CC)c1nc(N)c2c(N)nc3c(cc(O)n3C)c2c1C#N	957970400	IUBJMEUFPZWZNL-UHFFFAOYSA-N	325.376	1.709	30	1	EDEF	
CC(/C=N/N1C(=S)N[C@@H]2[C@@H]1N(C)C(=O)N2C)=C\c1ccccc1	1857763160	BSKFGLGGXQBTRL-HBKOAGTPSA-N	329.429	1.915	30	1	EDEF	
CN(Cc1nc2cccnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929622	WWWNNHCNMXRZLJ-UHFFFAOYSA-N	327.369	1.650	30	1	EDEF	
COCCN(C)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200835170	BTBRXUKSKHBLNV-UHFFFAOYSA-N	327.340	1.766	30	1	EDEF	
Cn1c2c(c(=O)c3ccccc31)C[C@H](OS(C)(=O)=O)C(C)(C)O2	2356529144	VYGZGPODGYJNLU-ZDUSSCGKSA-N	337.397	1.597	30	1	EDEF	
COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)O[C@](C)(OC)C1	2356801156	RKJXIGHDGVEMDE-SJORKVTESA-N	334.324	1.481	30	1	EDEF	
N#C[C@H]1[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)CCC[C@H]1O	221874891	FKJBQRCKTBINOO-AEGPPILISA-N	325.372	1.951	30	1	EDEF	
CCCOc1ccc([C@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1	227226159	VRMZDDWFPCAQPT-OIISXLGYSA-N	338.367	1.664	30	1	EDEF	
C=C1C2=C([C@H](O)C[C@@]34C[C@@H](CC[C@@H]13)[C@](C)(O)C4)C(C)(C)[C@@H](O)[C@H]2O	1857574690	CAMDTOWWADSNBM-QQILGUIASA-N	334.456	1.923	30	1	EDEF	
O=C(O)CC[C@@H](C[PH](O)(O)/C=N/Cc1ccccc1)C(=O)O	101009478	XBFQVPZQFQGXOO-XBUHWIKASA-N	329.289	1.345	30	1	EDEF	
CC1=CC(N(C)N/C=C2\C=CC=CC2=O)=N/C(=C2\C=CC=CC2=O)N1	104035038	BGZOLTNNFHNIEG-WAFMIKSXSA-N	334.379	1.814	30	3	EDEF	
C=C(CO)C(=O)OCC1=CC[C@H]2C(=C)C(=O)O[C@@H]2CC(CO)=CCC1	2356616881	JOUCMZSFDFFLDB-DLBZAZTESA-N	348.395	1.595	30	1	EDEF	
CCCCCCC[C@H](O)C=C[C@@H]1[C@H]2OC(=O)[C@@]1(O)C(=O)N[C@H]2C	2356660969	XDVNOKOPZHBIMT-LHLGERLTSA-N	325.405	1.055	30	1	EDEF	
N#Cc1ccc(COC(=O)[C@H]2C[C@]3(CN2)C(=O)Nc2ccccc23)cc1	95573978	QVGGPTMZUCXDDT-YLJYHZDGSA-N	347.374	1.853	30	1	EDEF	in-vitro
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257563011	VFOHPKBOIYTDJT-GJSAMPCRSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
N#C[C@H]1CCNC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205011949	DMBCEZUICSKMDB-YGRLFVJLSA-N	328.351	1.539	30	1	EDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)NC[C@H]2C#N	587797244	RKDPDRIFMVJFSB-BDCGGMFSSA-N	338.180	1.587	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N/CCc2ccc(O)cc2)C[C@H](C(=O)O)N1	109519137	LWXJBFFPVPUUSL-REQYHFCWSA-N	330.340	1.347	30	1	EDEF	
C[C@@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)COCC(N)=N1	113658737	PVDUHQIYHKAWGX-SFHVURJKSA-N	335.367	1.808	30	1	EDEF	
O=C(O)c1c(/C=N/NC(=S)NC2CCCCC2)ccc(O)c1O	28705977	HEUHAIOWFKNWIQ-LZYBPNLTSA-N	337.401	1.927	30	1	EDEF	
CC(C)(C)N/C(O)=N/S(=O)(=O)c1cnccc1NN1CCCC1	71316653	KBATXOWEPOXWPL-UHFFFAOYSA-N	341.437	1.495	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257386821	BKBYHSYZKIAJDA-PCVYZNDESA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CCC[C@@H]1O[C@@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O	257381213	AVCPRTNVVRPELB-CSJMPQKXSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCS)cc21	299854415	YNNYELFOODEZFY-UHFFFAOYSA-N	337.445	1.709	30	1	EDEF	
COC(=O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1O	1911573690	FDRGEQQVYZZVAM-UHFFFAOYSA-N	339.303	1.602	30	1	EDEF	
C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1cc(O)nc2ccccc12	2356473363	CKTWUPKTWOKVDJ-GJGHSUIPSA-N	326.396	1.985	30	1	EDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@]1(CO1)[C@H]2C=CC1=CCOC1=O	2356756450	HGHDAOIFBYJURD-LZHQGQFHSA-N	348.439	1.981	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCNCC2)nc1	587908411	URIHXWOBUDEZGN-UHFFFAOYSA-N	328.803	1.948	30	1	EDEF	
CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@@H]12	2356420849	POKFFFWIOJPOJZ-BOTBVDPBSA-N	334.368	1.527	30	1	EDEF	
C[C@@H]1OC(=O)[C@H](N=Cc2ccc(CO)n2[C@@H]2C(=O)O[C@H](C)[C@@H]2C)[C@@H]1C	2356610655	RYQKWJPWKLPCHJ-WABDHJOZSA-N	348.399	1.472	30	1	EDEF	
COC1=CC(=O)c2c(cc3c(c2OC(C)=O)C(=O)O[C@@H](C)C3)C1=O	2356745282	PGYHWYHNVHYXFQ-ZETCQYMHSA-N	330.292	1.623	30	1	EDEF	
CCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	73296807	ULDAPNVYSDTSFM-HMDCTGQHSA-N	334.453	1.334	30	1	EDEF	
N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccncc2)CC1	653806115	ZRUUZUWBBNAYSR-UHFFFAOYSA-N	349.438	1.895	30	1	EDEF	
N[C@@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	28604479	SECVQWMPWBBUDV-MRXNPFEDSA-N	327.384	1.158	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@@]2(O)OC[C@]41[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	101707368	UYPLBJHUGYAYIW-FMMWVRBBSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
C=CCNC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1ccccc1	2356828671	IJRJQCPLCONHCV-APIJFGDWSA-N	347.371	1.255	30	1	EDEF	
C=CCn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205314	LZQJTFWYGSBVMI-AWEZNQCLSA-N	340.383	1.191	30	1	EDEF	
O=C1C2=C(C(=O)c3c(O)cccc31)[C@]1(O)C[C@H]2C(=O)c2c(O)cccc21	15151352	YJGOKDWUHJGSPI-YBYGRFCBSA-N	348.310	1.877	30	1	EDEF	
N#Cc1ccc(NC(=O)CC[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27325407	SYMHZNLDZWTPGG-SNVBAGLBSA-N	343.261	1.409	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32	2356619247	YEIAHHGCPUIGOQ-WNISPBRMSA-N	346.379	1.790	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)C=C[C@H]2O)[C@H]2OC(=O)C(=C)[C@@H]12	2356633159	ZLJBTJFASBJQRD-OUSZYSOSSA-N	346.379	1.058	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238759208	VFOHPKBOIYTDJT-CCGADRJDSA-N	348.395	1.107	30	1	EDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)CC1	299834037	SVSXDMXUSYDSIP-LJIZCISZSA-N	338.408	1.909	30	1	EDEF	
N#Cc1cc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2cc1C#N	586929589	FQXLXOBBOIQCBI-UHFFFAOYSA-N	337.364	1.762	30	1	EDEF	
CC(C)n1nc(-c2ccc3oc(=N)[nH]c3c2)c2c(C#N)[nH]c(=N)nc21	1857542425	KVHYCOKWTQLHLG-UHFFFAOYSA-N	334.343	1.912	30	1	EDEF	
CC(=O)N1CC[C@@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484618	XDGUIBAHCFBPDB-NJELEJDNSA-N	330.340	1.161	30	1	EDEF	
N#C[C@H]1[C@@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221186030	FKJBQRCKTBINOO-SNPRPXQTSA-N	325.372	1.951	30	1	EDEF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586961414	IXVGVEPCDATVOK-RXMQYKEDSA-N	339.344	1.027	30	1	EDEF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(Cl)nc(C#N)c2[nH]1	587202612	DZOOTOFKCHJVCY-VIFPVBQESA-N	348.794	1.562	30	1	EDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)ccc1=O	12426	CFQCVENSUZGHHK-AEFFLSMTSA-N	341.367	1.694	30	1	EDEF	
CCC(=O)C(C)=C[C@@H]1Oc2c(cc(O)cc2NC(=O)CO)CC[C@H]1O	2356323562	CYYOWCJHSDSDCW-CVEARBPZSA-N	349.383	1.303	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C	27436916	WGQMXVWHEDCVKS-QDSYQFKZSA-N	340.460	1.236	30	1	EDEF	
CC#Cc1c([C@@H]2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N	66104776	USJSFMYGTKDXFG-GFCCVEGCSA-N	335.415	1.550	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@H]2O)[C@@H]1O	2356867853	WWVZJFILZLMLSF-GCRWAZRTSA-N	348.439	1.246	30	1	EDEF	
N#Cc1cc([C@]23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F	147749432	RPKSBZMBYPMVII-WMFXKJRFSA-N	339.367	1.491	30	1	EDEF	
CC/N=C(/N=NC=c1ccc(=CC=C2N(C)C=CN2C)cc1)NCC	377466651	WMXLVRNBFURJNO-UHFFFAOYSA-N	338.459	1.833	30	1	EDEF	
NC(=S)N/N=C\c1ccccc1OCc1ccc2no[n+]([O-])c2c1	299826238	GFYKHUSZIXPTSM-IUXPMGMMSA-N	343.368	1.207	30	1	EDEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	101045660	LNZXFOJVAULXCD-KWYWNVNZSA-N	328.416	1.066	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=CC(C)(C)[C@H]2C=O)[C@@H]1O	2356765206	BMFZOUZYNDWIHO-LUQWJECVSA-N	344.407	1.843	30	1	EDEF	
OCCCCCCCCCCCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473081820	FGFIWECRAFBKST-YTSMVRMISA-N	349.557	1.842	30	1	EDEF	
CC1=CC2=C(C[C@H](C)C(=O)C[C@H](C)O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	1772656745	URYMFSUWSMOWTJ-IDFFQHIHSA-N	336.384	1.162	30	1	EDEF	
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(C)cc2)cn1C	169339321	HHUBAGKUYOSTBJ-FUHWJXTLSA-O	346.451	1.352	30	1	EDEF	
C=C1C(=O)O[C@]23C=C(C)C(=O)C=C2[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]13	2356525170	VFGYNAKTBUVRDH-ALQDCCJHSA-N	346.379	1.632	30	1	EDEF	
CC(=O)C1=COC[C@H]2[C@@H]3C[C@]4(C(=O)N(C)c5ccccc54)[C@H](C[C@@H]12)N3	139883740	JUWMPKQYUSKQSY-TUAIKIEXSA-N	338.407	1.771	30	1	EDEF	
N#Cc1nc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2nc1C#N	587044361	UMFQWMPEERSTQK-UHFFFAOYSA-N	333.336	1.807	30	1	EDEF	
N#CCN1CN([C@H]2CC[C@H](CO)CC2)c2c(c[nH]c3nccc2-3)C1=O	1772638251	YEXKSMKNDTTWPA-JOCQHMNTSA-N	339.399	1.809	30	1	EDEF	
N#Cc1cccc(-c2cc(=NC(=O)[C@@]3(F)CCCN(C#N)C3)[nH]o2)c1	1857543235	MDZZKPWYYWJXHT-QGZVFWFLSA-N	339.330	1.859	30	1	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@@H](O)CC3)C(=O)C(C)=C(OC)C2=O	7842	JDLVXMUMTAOWHZ-JTQLQIEISA-N	348.355	1.471	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)c1ccccc1	1542020	OFCWIPGKPUJTDP-CFVMTHIKSA-N	349.431	1.394	30	1	EDEF	
CCC(=O)C=C[C@H](O)[C@@H](O)C=C[C@H](O)CCCCCCCC(=O)O	2356329085	RWRZWXXOIGHLQX-IKGGRYGDSA-N	342.432	1.976	30	1	EDEF	
C/C=C/C(=O)OCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2CC1=O	28891983	RIJJKUHUPVONPV-SOXHCLIPSA-N	340.372	1.514	30	1	EDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	146167048	KNZUCVGOSRJZOV-DXEUMFSKSA-N	330.384	1.179	30	1	EDEF	
CCCCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O	95583826	MDPWPJTXUKMLPS-LJQANCHMSA-N	336.283	1.387	30	1	EDEF	
Cc1nc(NN/C=C2\C=CC(=O)C=C2O)cc(N2CCOCC2)n1	13124358	ZRHQFMXSTCHGQR-ZRDIBKRKSA-N	329.360	1.003	30	3	EDEF	
COc1c(F)cc(C2=N[C@H](C(=O)NO)CO2)cc1Br	13474907	HIIMPUWRTIBRHS-QMMMGPOBSA-N	333.113	1.248	30	1	EDEF	
N#CCCNC(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169699017	XNORXTUBCRAKGU-QGZVFWFLSA-N	339.403	1.626	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@@]2(O)CC1)[C@@H](O)O3	2356418379	HLWYVYSGPCXCSB-YQRXSXSWSA-N	346.423	1.983	30	1	EDEF	
NC(=O)CSC1=NNC(=C2C=CC(=O)C=C2)N1Cc1ccco1	104026179	VEQLYLWRJVPSJP-UHFFFAOYSA-N	330.369	1.081	30	3	EDEF	
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@@H]1c1ccccc1	27883258	WHLIRCKDCYUEBN-GFCCVEGCSA-N	325.390	1.841	30	1	EDEF	
CCCCC(=O)N[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	28106109	MRKLHEXSFNVMOF-NSHDSACASA-N	342.399	1.603	30	1	EDEF	
CN(OC(=O)c1ccc([N+](=O)[O-])o1)C(=O)c1ccc([N+](=O)[O-])o1	66251407	UQJRRRCKEIXGEO-UHFFFAOYSA-N	325.189	1.533	30	1	EDEF	
N#Cc1ccc(OCc2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1	587190108	HZIXCMQSNRGCLI-UHFFFAOYSA-N	328.353	1.661	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C/C(C)=C\C(=O)[C@@H](O)CC(=O)C1)[C@H]2O	13335634	GXIMRISCJWUCIN-YIHVGUCGSA-N	348.395	1.411	30	1	EDEF	
COC(=O)C(C)=CC[C@]12CCN(C)[C@@H]1N=C1C=C(OC)C(=O)C=C12	2356497867	BCPYMUNICRSYEX-ZWKOTPCHSA-N	330.384	1.638	30	1	EDEF	
COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCCC2)cc1	27091477	HFRJPVNBQJAJIX-UHFFFAOYSA-N	328.390	1.182	30	1	EDEF	
CC1=CC(=O)C[C@@]2(O)C3=C(C=C[C@]12O)C(=O)c1c(O)cccc1C3=O	2002463	SFKKPGUZOCFOBH-RBUKOAKNSA-N	338.315	1.019	30	1	EDEF	biogenic
CC(C)C[C@H](NC(=O)c1cccc(-c2ncc[nH]2)c1)C(=O)NCC#N	82061320	XXTNLDWVFBNPRE-HNNXBMFYSA-N	339.399	1.861	30	1	EDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]1N2C	299807760	YCACAULGRVDENO-RRCSTGOVSA-N	339.413	1.559	30	1	EDEF	
C[C@@H]1CC=CC(=O)[C@@H](O)[C@H](O)CC=Cc2cc(O)cc(O)c2C(=O)O1	2356618978	PVEKMPNUMRVXDU-LGFNAOKASA-N	348.351	1.297	30	1	EDEF	
N#CCNC(=O)[C@@H](Cc1ccncc1)NC(=O)OCc1ccccc1	82065666	CCPZTECCQDWZRF-MRXNPFEDSA-N	338.367	1.559	30	1	EDEF	
CC(C)C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCC#N	82065286	XDXMWHYCQJELKS-LBPRGKRZSA-N	327.381	1.158	30	1	EDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1cc(C=O)c[nH]1)C(C)C	40933554	ITTQDRIDBLKEQQ-ZFWWWQNUSA-N	335.404	1.311	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C/[C@H](O)C/C=C(\C)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238761883	UYMFHMBJDXOWGB-TWESHQPBSA-N	348.395	1.590	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	101707185	OFFWLZVJUHOBDO-JORPYXKZSA-N	348.395	1.651	30	1	EDEF	
C[C@H](O)C[C@@H]1O[C@H]1C[C@@H](O)C=Cc1cc2cc(O)cc(O)c2c(=O)o1	2356465543	YJWRSMDKBNPFHP-JIVACREVSA-N	348.351	1.507	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356621300	VFEDDVSXVXKPDJ-UOXXHMJESA-N	346.379	1.488	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@H]2O)[C@@H]1O	2356867855	WWVZJFILZLMLSF-SOSZKODVSA-N	348.439	1.246	30	1	EDEF	
CCCc1c(O)ccc2c1O[C@@]1(COC(C(=O)O)=CC1=O)CC2=O	587486363	KMZVGGYNSBNQQP-QGZVFWFLSA-N	332.308	1.617	30	1	EDEF	
C=C(CO)[C@H]1CC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)OC)O1	2356414680	NNWFNIAYBDEVTF-NVXWUHKLSA-N	336.340	1.310	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@@H]3C[C@]4(C)[N@@]3[C@]24C=C(O)C1=O	2356336306	JHQXILBWKAUJFN-SGMNNIIASA-N	339.347	1.709	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@H](O)C/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]21	73242955	PFYGZFNFCAIMPK-CZSDHCMBSA-N	348.395	1.592	30	1	EDEF	
COc1c2c(cc3c1OCO3)[C@]13CCN(C2)[C@H]1C[C@H](OC)[C@H]1O[C@H]13	95919311	XHXKHSUJQVCHTA-WTYNJOFCSA-N	331.368	1.436	30	1	EDEF	biogenic,in-vitro
COc1cc(-c2nc(S)n3cnnc3c2C#N)cc(OC)c1OC	96932367	XELVMINNYLZGLP-UHFFFAOYSA-N	343.368	1.977	30	1	EDEF	
CC1=C(C)[C@@H]2[C@@H](O)[C@@H](O)C3=C(C(=O)[C@H](O)[C@]4(C[C@H]4C)C3=O)[C@@]2(C)CC1	13299421	URHBBLKORFXCSE-SFIONLKDSA-N	346.423	1.310	30	1	EDEF	biogenic,in-vitro
CCCCCCCCS(=O)(=O)N[C@@H]1CCC[C@H](C(=O)O)[C@H]1O	58590521	HVGVGRKOHINSDY-BFHYXJOUSA-N	335.466	1.881	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O	2356738596	WERAVKCWKIBKGM-GORCPFTRSA-N	346.423	1.611	30	1	EDEF	
CCCCCCCC[C@H](O)C=CC1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O	2356874850	ZVSANRKMQKUFGR-BDISVTLVSA-N	326.433	1.446	30	1	EDEF	
CO[C@H](C[C@H](CCN1CCOCC1)C(=O)NO)c1ccc(F)cc1	64528218	SXZQCUUGWVXDOH-GOEBONIOSA-N	340.395	1.747	30	1	EDEF	
N#CCNC(=O)[C@H](COCc1ccccc1)NC(=O)c1ccccc1	82064540	NMYKFZKCJUWNJJ-KRWDZBQOSA-N	337.379	1.642	30	1	EDEF	
COc1ccc(-c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)cc1	28875494	PGRIQJCMNMMQNZ-UHFFFAOYSA-N	335.367	1.919	30	1	EDEF	
CCCN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28125877	CKCVBACQEUTXKR-QGZVFWFLSA-N	342.376	1.767	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C=C[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]21	2356494782	RWWQWKJSBZYQNT-JAQHWUBYSA-N	348.395	1.878	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C=C[C@H]2[C@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@@H]3C)C1=O	2356756196	FNEADFUPWHAVTA-ZFKAGRANSA-N	346.379	1.322	30	1	EDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]1N2C	195135830	YCACAULGRVDENO-XOUADPBQSA-N	339.413	1.559	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1ccc2ccccc2c1	96270295	GLMWHSHSMVDUQV-INIZCTEOSA-N	337.379	1.849	30	1	EDEF	
COC1=C[C@]23CCN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O	103584838	FBCNBECEGOCMPI-IFXJQAMLSA-N	327.380	1.938	30	1	EDEF	biogenic,in-vitro
CCOC(=O)C1=C(N)Oc2ccc(C)cc2[C@H]1[C@@H](C#N)C(=O)OCC	29464660	TUBRNFIFFYPWSN-OCCSQVGLSA-N	344.367	1.907	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2C=CN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23	2356669171	PHMRVSMVJKXEEJ-ATNYBXOESA-N	333.384	1.316	30	1	EDEF	
O/N=C/c1cccc[n+]1Cc1ccccc1C[n+]1ccccc1/C=N/O	45506445	ULBKTADPXAKKJB-UHFFFAOYSA-P	348.406	1.974	30	1	EDEF	
O/N=C/c1cccc[n+]1Cc1ccc(C[n+]2ccccc2/C=N/O)cc1	40949853	RCHQMJPBCDVDHH-UHFFFAOYSA-P	348.406	1.974	30	1	EDEF	
C[C@](CCc1ncc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	84618989	LXYJFJWCJCACOJ-INIZCTEOSA-N	349.412	1.385	30	1	EDEF	
CC(=O)N[C@@H](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)c1ccc(C)cc1	587217778	ZIFLFBQKDUDKTN-ZDUSSCGKSA-N	345.366	1.825	30	1	EDEF	
N#Cc1ccc(N2CC[C@H](Nc3ccc(C(=O)NO)cc3)C2=O)cc1	200997732	YOFSZHJBQOKORL-INIZCTEOSA-N	336.351	1.895	30	1	EDEF	
C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccccc3)CO[C@@H]21	2356828672	IJRJQCPLCONHCV-KBUPBQIOSA-N	347.371	1.255	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95871519	GPCXUSSJOICDSP-NSHGMRRFSA-N	340.423	1.212	30	1	EDEF	
C=C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12	28015592	LSMYFPAHPXZIJK-GWNIPJSYSA-N	346.408	1.635	30	1	EDEF	
C=C1[C@H](O)[C@]2(C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)(O)[C@H]34)C[C@@H]1C=CC2=O	2356491162	DTCAYZSGTFVMFV-WHIJHKBCSA-N	346.423	1.922	30	1	EDEF	
NC(=O)c1cc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)s2)cc1	45371240	LFBRQLKQEAWKKG-VCHYOVAHSA-P	326.381	1.209	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898107	LIAUQGYQVCFFMZ-YESZJQIVSA-N	346.383	1.867	30	1	EDEF	
O=C(CCS)NCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	653703194	MLKADKZXVNHJLE-UHFFFAOYSA-N	336.392	1.382	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	5085855	BUIOBTSUIYLOKG-VKGAXADOSA-N	348.395	1.831	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	13585358	JOUCMZSFDFFLDB-FYPANUAJSA-N	348.395	1.595	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@H](C)C[C@H]1OC3=O	2356328081	ODLITKBPRSEDKS-NNVBNQMRSA-N	346.291	1.396	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)[C@H]2OC(=O)C(=C)[C@H]21	2356538237	WZPNWHQWBQGEJO-AFKZWXFASA-N	346.379	1.632	30	1	EDEF	
C=C(C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238742832	UAGDSHSRQZJWSQ-OEXCOPRCSA-N	348.395	1.424	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](CC[C@@H]1[C@H]2O)[C@H]1O[C@@](O)([C@@H]2[C@@H]1CCCC2(C)C)[C@@H]3O	2356408075	UEQOEZRCEAJDNA-DRJAVIHRSA-N	348.439	1.403	30	1	EDEF	
C=C1C[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	38248477	QPGCKJBCYULNHP-CQCQHRBRSA-N	336.472	1.860	30	1	EDEF	
COc1cc(OC)c2c(c1O)C(=O)C1=C(CO[C@@](C)(OC)C1)C2=O	15248742	HTKDSIDCAMCWKM-QGZVFWFLSA-N	334.324	1.868	30	1	EDEF	biogenic
C=C[C@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@]1(OC)C(OC)=CC2=O	96085771	UVODXVDWVWOACM-FJNPEDAXSA-N	332.352	1.760	30	1	EDEF	in-vitro
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374190	RAXXBLUAHMNNDW-AAPDSVFJSA-N	330.380	1.912	30	1	EDEF	in-man
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@@H](C#N)C3)c(F)c2)C(=O)O1	26830833	HBMVAUYZIMXALK-NEPJUHHUSA-N	346.318	1.304	30	1	EDEF	
CC[C@@H](C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(O)c(OC)c1	28018949	GTERTKJTBFYLSV-YGRLFVJLSA-N	340.376	1.149	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@@H](O)C(C)(C)[C@@H]1CO)COC3=O	2356550071	BBTJIIHQEYXNCL-POLNXRMTSA-N	348.439	1.861	30	1	EDEF	
COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)O[C@](C)(OC)C1	2356801155	RKJXIGHDGVEMDE-IRXDYDNUSA-N	334.324	1.481	30	1	EDEF	
C=CCC(CO)(CC=C)[C@@H](O)C(=O)NCCC(=O)NCCCCC	71316636	TYILKPOIUILJCF-INIZCTEOSA-N	340.464	1.291	30	1	EDEF	
N#C[C@H](Cc1ccc(-c2ccnnc2)cc1)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	221930560	OADCHMOEPCRZBN-NQYYFHDYSA-N	347.422	1.835	30	1	EDEF	
C=CCNC(=O)C1CCC(Cn2c(=O)[nH]c3ccsc3c2=O)CC1	2460811	YTNKCHAYHNQHAS-UHFFFAOYSA-N	347.440	1.860	30	1	EDEF	
CC(C)(CC(=O)N1CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49035084	DWTUXLZZVOILRG-KBPBESRZSA-N	338.427	1.220	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897585	YNWIYNATIPUZCY-BRWVUGGUSA-N	346.383	1.867	30	1	EDEF	
Cc1cccc(NC(=O)Cc2nc3nc(C#N)c(C#N)nc3[nH]2)c1C	587238958	JVRNPPJDAVHTEX-UHFFFAOYSA-N	331.339	1.894	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccccc2)C(=O)NO)cc1	13520738	XBLZKAPRZBJHCZ-KRWDZBQOSA-N	349.408	1.976	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](Oc2ccc(=O)[nH]n2)[C@@]1(C)O	13889439	DUIDPKKAXOAIEN-DOTOQJQBSA-N	327.340	1.684	30	1	EDEF	
Cn1nnc(-c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)n1	1857580071	WZDFRBODSHYHBJ-ZROIWOOFSA-N	347.334	1.592	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	2356400353	XJWKDMIRNBQMEZ-XGTVRBBPSA-N	346.379	1.027	30	1	EDEF	
COC1=CC(=O)C(N[C@@H](C)C(=O)OCc2ccccc2)=C(Cl)C1=O	103030642	HZLMYOAUXPCJAF-JTQLQIEISA-N	349.770	1.840	30	1	EDEF	
C#CCN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1	22940328	YLYJYMWKFRHAED-FQEVSTJZSA-N	326.440	1.494	30	1	EDEF	
C[C@H](O)C[C@@H]1O[C@@H]1C[C@H](O)C=Cc1cc2cc(O)cc(O)c2c(=O)o1	2356465542	YJWRSMDKBNPFHP-DFRZBYGPSA-N	348.351	1.507	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	257475392	LOILTCBRRAVDAF-OTGWOSGSSA-N	348.395	1.870	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257386818	BKBYHSYZKIAJDA-CQMNPSEZSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
Cc1cc2c(cc1O)[C@@H](c1cn3cccc(C#N)c3n1)N[C@H](C(=O)O)C2	963488938	GZMXNRRYVCAURS-YOEHRIQHSA-N	348.362	1.908	30	1	EDEF	
O=C1C=C/C(=C/NNC(=S)Nc2ccccc2[N+](=O)[O-])C=C1O	15961986	IPNBTQVIXJARSL-HJWRWDBZSA-N	332.341	1.851	30	3	EDEF	
C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc(O)nc2ccccc12	2356473362	CKTWUPKTWOKVDJ-DMBMUNPASA-N	326.396	1.985	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@](C)([C@@H](O)C[C@@H]1O)[C@H]2[C@H]3C(=O)O	100778383	ZGHAVKULRAPSKM-ZIANXUIRSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CCCNC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@@H]3O	103025084	QKFJZGSHLXPEAN-VOJFVSQTSA-N	347.367	1.091	30	1	EDEF	
O=C1C=CC=C/C1=C1\C[C@@H](C(=O)NCc2ccc3c(c2)OCO3)ON1	104009011	BNJJVLJCVNKWDI-QOHRORDFSA-N	340.335	1.274	30	3	EDEF	
COc1ccc(CCN/C(N)=N\c2nc(C)cc(C)n2)c(OC)c1	28391135	ZCKTZTWQXHNDQW-UHFFFAOYSA-N	329.404	1.889	30	1	EDEF	
CNc1nc(Nc2ccc(C(=O)N3CCC3)cc2OC)ncc1C#N	149113113	HVGLZKBVIXIPRE-UHFFFAOYSA-N	338.371	1.988	30	1	EDEF	
COC(=O)[C@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@@]31CCN2C	238782209	JSKSWQWMXBBTFW-RTBURBONSA-N	341.363	1.422	30	1	EDEF	
C[C@]1(c2cc(NC(=O)C3(C#N)CC3)ccc2F)N=C(N)OC[C@@H]1F	169702967	YZJJJWWJXVAYMP-SWLSCSKDSA-N	334.326	1.966	30	1	EDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	263601823	LOILTCBRRAVDAF-VDWCWQFCSA-N	348.395	1.870	30	1	EDEF	
COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C#N)cc2)C1	61928802	XHJODFOFDYSEQZ-SFHVURJKSA-N	329.400	1.563	30	3	EDEF	
C=C1CC[C@H]2C[C@H](O)C(=O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C	2356795993	MROWTLPVSMEHFE-XLPNERPQSA-N	336.428	1.700	30	1	EDEF	
CCC(=O)Nc1cc(NC(=O)CC)c2c(c1)[C@@](O)(CC#N)C(=O)N2	1772609320	FEQAEGGSRDMOBJ-INIZCTEOSA-N	330.344	1.437	30	1	EDEF	
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12	11612914	ISRXILAUXSHNIP-OQDJSUHQSA-N	329.352	1.647	30	1	EDEF	
Cn1ccc2cc(C(=O)N3CCn4cc(C(=O)NO)cc4C3)ccc21	200067319	ZVYGMGIDIFWWGW-UHFFFAOYSA-N	338.367	1.755	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@H]2[C@@]1(C)C(O)=C1C(=O)CNC1=O	2356343813	VHGTVBAZDFWWOL-HWBMNZNSSA-N	347.411	1.446	30	1	EDEF	
COc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1	4238250	JQCXEKDIZQGEJZ-UHFFFAOYSA-N	332.323	1.647	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@]4(C)[C@@H](O)[C@H](C=C[C@@H]1O)[C@@]3(C[C@H]4C)OC2=O	2356549630	CDXKGPDOCVNEGD-CVYWUFADSA-N	348.395	1.258	30	1	EDEF	
CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)O)cc2)cc1	84605209	BDISELOZERYPQP-PXAZEXFGSA-N	342.395	1.901	30	1	EDEF	
COCCO[C@@H]1C(c2ccc(C#N)c(Cl)c2C)=NN2CC[C@H](O)[C@@H]12	146571116	KHILPIASAKKUJG-RRQGHBQHSA-N	349.818	1.705	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	95884412	LUUQJBCYJIHGPD-LRBDYCMCSA-N	348.395	1.138	30	1	EDEF	
C/C(=C\[C@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	238757781	VRLJPBYCMKKPQP-IYNCYZAOSA-N	343.335	1.772	30	1	EDEF	
Cn1cc(-c2ccc([C@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1	653791426	XIZQLYZWBXQWFR-AWEZNQCLSA-N	330.388	1.796	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](Nn2ccccc2=O)[C@]1(C)O	13825249	LERPRUIJVDKUAR-AEFFLSMTSA-N	325.368	1.927	30	1	EDEF	
CO[C@@H]1O[C@]2(OC)C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@]2(O)[C@@]1(C)O	2356641550	TXXCMIRGHOXDGD-UENQGVJGSA-N	328.405	1.182	30	1	EDEF	
COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H]1O[C@@]1(C)[C@@H]3O	2356700343	IWIWVHVOMWICKF-RDGPPVDQSA-N	340.331	1.850	30	1	EDEF	
C#CC=CCCCCC=CC#CC#C[C@H](O)CCC#CC#C[C@H](O)CO	2356732808	YNMSRNKEPGAFHQ-GOTSBHOMSA-N	348.442	1.800	30	1	EDEF	
COc1ccc(/C=C/C=N/N2C(=S)N[C@@H]3[C@H]2N(C)C(=O)N3C)cc1	1857647224	UZJFISCKTXHADG-LTJMIFAKSA-N	345.428	1.534	30	1	EDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(Cl)cc1)NO	49046762	SZXKMGUTGNVAMC-UHFFFAOYSA-N	327.768	1.845	30	1	EDEF	
CCCC(=O)Nc1n[nH]c2ncc(B3OC(C)(C)OC(C)(C)O3)cc12	195173101	YJPHVUDGJKUIHR-UHFFFAOYSA-N	346.196	1.927	30	1	EDEF	
Nc1nccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	587262573	XZUAHUYBKHMMDZ-UHFFFAOYSA-N	325.284	1.597	30	1	EDEF	
O=[N+]([O-])/N=C1\NCCN1Cc1cnc(Cl)c(Br)c1	103185015	SYMPEVQAJKXDTI-UHFFFAOYSA-N	334.561	1.450	30	1	EDEF	
C[C@@H]1CO[C@@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	53006593	MVPDATBKVYTOSO-IGGJQXEISA-N	348.374	1.255	30	1	EDEF	
N/C(=N/O)[C@H]1c2cccc3c2N(CCNC3=O)[C@@H]1c1ccc(F)cc1	28456955	DNFYHIZELWDCHJ-LSDHHAIUSA-N	340.358	1.960	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800029	KGTGZKSZLCTQNX-RUKLDZNYSA-N	346.379	1.027	30	1	EDEF	in-man
C=C1C(=O)O[C@H]2[C@H]1[C@H](C(=O)/C(=C/CO)CO)CC(=C)[C@@H]1CC=C(C)[C@@H]12	238779782	AVPOASDFFDXLQS-GJNUPPOESA-N	344.407	1.723	30	1	EDEF	
C=C1C[C@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O	238779559	XPVLCCOOMVYREG-BTMPJCSMSA-N	348.395	1.251	30	1	EDEF	
CC[C@H](S)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217216	PGIQZYKPIZQFSM-YWDSYVAPSA-N	334.445	1.091	30	1	EDEF	
C=C1[C@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]14OC2=O	257378941	APBPHWLOGNJBLH-RDJBFYQGSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@@]12C	257550762	UAGDSHSRQZJWSQ-NNQVNWLLSA-N	348.395	1.424	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=C[C@H](O)CC(C)=C[C@H]2OC(=O)C(=C)[C@H]21	254156394	PFYGZFNFCAIMPK-QBPKDAKJSA-N	348.395	1.592	30	1	EDEF	
COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cccc(C#N)c2)C1	61927477	CNRXMIKIMNZUCR-GOSISDBHSA-N	329.400	1.563	30	3	EDEF	
Cn1cc2c3c1C(=O)C(N)=C(I)C3=NCC2	2356814327	CAFIDJDBVRZQQA-UHFFFAOYSA-N	327.125	1.172	30	1	EDEF	
COC1=CC(=O)C([C@H]2CC(=O)c3c(cc(OC)c(C)c3O)O2)=CC1=O	154631504	QFVCIVITEGVXKF-CQSZACIVSA-N	344.319	1.652	30	1	EDEF	
C=C1OC(=O)[C@@]2([C@@H]1O)[C@H](C=C[C@H](C)C[C@H](C)CC)C=C[C@H](O)[C@@H]2O	2356532043	FCZKZHGNJNETSF-FWFGDMAYSA-N	336.428	1.941	30	1	EDEF	
C=CC[c-]1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc(OC)c1=O	169691551	HLGPUXZJXQAYAU-AATRIKPKSA-N	344.303	1.370	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CCC2=C1C=C[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	205702963	JAHZEMKSAYRHSW-RNHSOMGUSA-N	346.379	1.497	30	3	EDEF	
CC(=O)NCc1ccc2c(c1)-c1nc(N=C(N)N)sc1CCO2	26983872	ASCNAPZUDFABKD-UHFFFAOYSA-N	331.401	1.286	30	1	EDEF	
C=C1C(=O)O[C@H]2C=C(COC(=O)C(C)C)CCC=C(CO)C(=O)C[C@H]12	2356648234	TXZUNEFLWSLHBF-WBVHZDCISA-N	348.395	1.882	30	1	EDEF	
CC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1C[C@H]1C)C2=O	26386353	POHBIKLYGNZTAC-VCLORWJBSA-N	331.372	1.711	30	1	EDEF	
C=CC[N+]1(C)CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	137869542	PCSQOABIHJXZMR-LCGOCVIASA-O	342.415	1.446	30	1	EDEF	
Cn1c2c(c(CO)c1-c1ccccc1)C(=O)/C(=N/CCO)C=C2O	95558107	GHQQJPLIZZYKCJ-CPNJWEJPSA-N	326.352	1.713	30	1	EDEF	
CN1C(=O)C[C@@](C#N)(C(=O)NCC(F)(F)F)[C@H]1c1ccccc1	203470027	XEMOHFRYBSBLJT-OCCSQVGLSA-N	325.290	1.778	30	3	EDEF	
N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	205054055	ORNNCMDCJKDEKD-KYOSRNDESA-N	325.372	1.951	30	1	EDEF	
Cc1cc(Nc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3918707	XGOQYULDBOHWAJ-UHFFFAOYSA-N	346.412	1.556	30	1	EDEF	
CCCCS(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2)C1=O	40786724	XXDSOIZCVBJTNL-CYBMUJFWSA-N	325.386	1.666	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	136447881	PFYGZFNFCAIMPK-AVKSFOFHSA-N	348.395	1.592	30	1	EDEF	
CC(C)(C)NC(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1	299819334	BCTKXGZXZRVSQJ-ZDUSSCGKSA-N	331.376	1.517	30	1	EDEF	
C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCC)cc2)C1	13803450	MKKSGKUWQUXKAQ-CQSZACIVSA-N	340.401	1.300	30	1	EDEF	
O=C(NO)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C[C@@H]1O2	59259569	CFRKRBAYOCWWDQ-OKZBNKHCSA-N	340.379	1.785	30	1	EDEF	
CC(C)(C)/N=C(/NC#N)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25965384	GEDPJQDUEVVSTM-GJZGRUSLSA-N	341.415	1.946	30	1	EDEF	
CC(C)C[C@H](NC(=O)OCc1ccc2c(c1)OCO2)C(=O)NCC#N	82065079	MATBCHQTMNZJTQ-ZDUSSCGKSA-N	347.371	1.696	30	1	EDEF	
C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2cc3c(O)nc(O)nc3nc21	587560192	XSRCFFBFXJPDAA-CBAPKCEASA-N	329.312	1.325	30	1	EDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c(=O)cn1	587889471	LODYGYZLVGXCCZ-UHFFFAOYSA-N	336.178	1.787	30	1	EDEF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3[C@H]3O[C@@]132	103950023	GGYOTCZVVQRMSK-FONIOUKFSA-N	336.476	1.663	30	1	EDEF	
C[C@@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC(C)(C)O)ccc2O1	219468102	FCLUEVDLZSWFCZ-LLVKDONJSA-N	325.368	1.552	30	1	EDEF	
CC(=O)O[C@H]1[C@H](/C=C(C)/C=C/C2CC2)N2CC[C@H]3O[C@H]3[C@@H]2[C@]1(C)O	238734868	ZGFHSFDJAGCGDH-PYURKBPYSA-N	333.428	1.806	30	1	EDEF	
CN1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)C=C1CN	587517541	PKDPRKTUHUAYCX-IBGZPJMESA-N	326.396	1.627	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(CCO)cc3[nH]2)C1=O	587038197	DRKIQYFOTGYGDB-ZDUSSCGKSA-N	331.397	1.890	30	1	EDEF	
N#CCn1cc(C(=O)OC2C[C@H]3COC[C@@H](C2)N3)c2ccccc21	1772657912	KKQRXHVRAYJQNI-PBWFPOADSA-N	325.368	1.841	30	1	EDEF	
COC1=C/C(=C/NNC(=S)Nc2cccc(C(=O)O)c2)C=CC1=O	13120284	WYHRIABQGTZMNN-MDZDMXLPSA-N	345.380	1.729	30	3	EDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356337657	ZKAFRMHOURTPGK-JYJNAYRXSA-N	331.441	1.733	30	1	EDEF	
COC(=O)C(C)=CC[C@]12CCN(C)[C@H]1N=C1C=C(OC)C(=O)C=C12	2356497865	BCPYMUNICRSYEX-QZTJIDSGSA-N	330.384	1.638	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]1(O)CCC2=O	2356750830	GYJNAHSPSGNXIF-XMTDONSBSA-N	334.412	1.144	30	1	EDEF	
CC(C)n1ncc([N+](=O)[O-])c1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587268464	ZBCGSNMHJSKBLM-UHFFFAOYSA-N	337.303	1.373	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C(=O)N2CCCC3=C2[C@@]1(C(=O)OC)CCCC3	203468930	GMJIBHVRJDJOKP-AUUYWEPGSA-N	344.411	1.366	30	3	EDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1C(=O)CO2	205787320	RDBARUGSCPUVET-UHFFFAOYSA-N	342.376	1.607	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N\N)CC[C@@]3(O)[C@H]1C5	27742000	XQQRNWNMEFUSMN-YSMUJFHHSA-N	341.411	1.047	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]2C(=O)C[C@H]1[C@H]3O	2356411473	PXZCGMKCJOVSST-VSMBYEDNSA-N	348.439	1.246	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826242	BKBYHSYZKIAJDA-NKHDUEHSSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)C)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O	2356638324	ZTWGPLAYNYLUSL-RLJVHHQYSA-N	348.395	1.712	30	1	EDEF	
COC(=O)c1ccc(CCN/C(N)=N/c2nc(C)cc(C)n2)cc1	28380738	QJGDMKPAWIAHST-UHFFFAOYSA-N	327.388	1.659	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C=C[C@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O	2356756195	FNEADFUPWHAVTA-QSAYZBKJSA-N	346.379	1.322	30	1	EDEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@@]5(O)[C@H]67)[C@@H]1O	145959500	VDBKGYFMEGDQHS-YGJZNXLMSA-N	329.440	1.113	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C[C@@H](O)[C@]23CO3)C1=C	2356555495	XMVZLOSUNNXCBX-CTARUYLOSA-N	346.379	1.298	30	1	EDEF	
COc1ccc(C#C[C@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1	7991921	IARJQMBKVBUOMR-GBESFXJTSA-N	344.363	1.865	30	1	EDEF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3[C@@H]3O[C@]132	103950019	GGYOTCZVVQRMSK-VFEHACNZSA-N	336.476	1.663	30	1	EDEF	
N#C[C@H]1CCC[C@H](O)[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221184241	GVFQMFLSGMSFPE-UGFHNGPFSA-N	325.372	1.951	30	1	EDEF	
CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21C[C@@H](C2=C[C@H](O)OC2=O)OC1=O	95909980	KDHLKFOOPWLPCD-PUTLOGQCSA-N	346.379	1.671	30	1	EDEF	biogenic,in-vitro
CS(=O)(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2	3956392	GVNJESYLNCMALL-UHFFFAOYSA-N	348.428	1.448	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O	100778253	XPVLCCOOMVYREG-WWNMLJAFSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C[C@H]1CC(=O)C2=C(C[C@H](O)[C@@]3(O)[C@@H]2C(=O)c2cccc(O)c2[C@H]3O)C1	238766635	PKPHZFVECLENRP-YJSVOYSGSA-N	344.363	1.029	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCCO)nc1	587908292	PMIPSEXWVKMNOG-UHFFFAOYSA-N	330.771	1.866	30	1	EDEF	
C#C/C=C\CCC[C@@H](O)/C=C/C#CC#CCCCC#CC#C[C@H](O)CO	14770715	LJVSFZWRHGCGBU-HAQKGRMASA-N	348.442	1.800	30	1	EDEF	
CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](C/C(=N\O)c2ccccc2)cn1C	169339283	TZIKFWVNWYVAGY-FUFIUMIBSA-O	342.419	1.933	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)NC[C@@H](O)/C=C/c2ccccc2)cc1	1857753111	LCDCQIWQVICUBV-FSNWXROXSA-N	328.393	1.911	30	1	EDEF	
COC(=O)C[C@]1(O)C=CC(=O)C[C@H]1NC(=O)C=Cc1ccccc1	2356417281	WTPJVIGCNHPGKJ-CRAIPNDOSA-N	329.352	1.008	30	1	EDEF	
O=C1C(OCc2ccc(Br)cc2)=C(O)O[C@@H]1[C@@H](O)CO	100974144	DVRWAUJZRNXVJW-GXSJLCMTSA-N	345.145	1.014	30	1	EDEF	
O=S(=O)(N/N=C/c1ccc2ccccc2[n+]1[O-])c1ccccc1	169345312	PLROJJHYEGZMMU-SFQUDFHCSA-N	327.365	1.786	30	1	EDEF	
C/C(=N\C[C@H]1CCCO1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673490	KKNBYACIZSYDGN-KZKLBEMASA-N	343.383	1.940	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@@H]4[C@H](C)C[C@@]3(OC2=O)[C@@H](/C=C\C1=O)[C@H]4O	169292139	FNEADFUPWHAVTA-DYFLOLPQSA-N	346.379	1.322	30	1	EDEF	
C=CCOc1ccc2c(c1)n1ncc(C(=O)c3ccco3)c1n[n+]2[O-]	29057963	FJLSLQXYCDLESR-UHFFFAOYSA-N	336.307	1.905	30	1	EDEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCOCCOCCO	84669402	LTEPBLFQIGVPQJ-MYIWKSEUSA-N	340.416	1.673	30	1	EDEF	
C=C1[C@@H]2[C@H](O)[C@@H](O)C3=C(C(=O)[C@H](O)[C@@]4(C[C@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	238767664	RNTOXPVPCAYUEU-ISOXLBMFSA-N	346.423	1.166	30	1	EDEF	
CN1C(SCC(=O)NC2CCCCC2)=NN/C1=C1/C=CC=CC1=O	103988452	MXPYHFLFJZTERO-DTQAZKPQSA-N	346.456	1.881	30	3	EDEF	
N#C/C(=N\Nc1ccccc1I)c1nnn[nH]1	103272341	XEHCGEDBUMZMTC-MDWZMJQESA-N	339.100	1.144	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)CC)[C@H]12	2356590100	DJLNFYNRDOIZDJ-NRPCKFBASA-N	336.384	1.665	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@@H]2OC(=O)C(=C)[C@@H]21	2356710131	MHDVLFZPAOBMJD-QLUDMTMOSA-N	348.395	1.282	30	1	EDEF	
C[C@@H](C(=O)N1CC(C)(C)c2ccc(C#N)cc21)N1CCN[C@H](C)C1	219000330	KERQADYHUORFRW-KGLIPLIRSA-N	326.444	1.865	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	139414625	PJPCXOXBOKWIJL-VZUVCQBBSA-N	347.455	1.802	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCOCC1)=CCC[C@@]1(C)O[C@@H]21	1857743705	FJDOLZDWPAFLGY-IUVQAAGXSA-N	347.411	1.601	30	1	EDEF	
COC(=O)c1ccccc1NC(=O)[C@@H]1C/C(=C2/C=CC=CC2=O)NO1	100463290	XMOMZMDRKVYAHC-UKYUDJEDSA-N	340.335	1.654	30	3	EDEF	
C=C1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@H]1C	100305200	VSUPSZGXABDKGD-QHCOTJFKSA-N	334.368	1.217	30	1	EDEF	in-vitro
CC(C)NC(=N)N/C(N)=N\OCCCOc1cc(F)cc(F)c1F	27308813	OUILOGWSZCQQIH-UHFFFAOYSA-N	347.341	1.641	30	1	EDEF	
COC1=C(C)C(=O)O[C@@]12C(=O)C(C)=C1CCCCN3C(=O)CC[C@@]132	14715291	HKTYWBZUTFHGKL-ROUUACIJSA-N	331.368	1.647	30	1	EDEF	biogenic
COc1cc(OC)c2c(c1O)C(=O)C1=C(CO[C@](C)(OC)C1)C2=O	15248745	HTKDSIDCAMCWKM-KRWDZBQOSA-N	334.324	1.868	30	1	EDEF	biogenic
C=CCCC(=O)O[C@H](C)[C@H]1C(=O)N(C(=O)CCC=C)[C@@H]1OC(C)=O	45242058	SRBBDQHCBCHAJK-XQAQDONZSA-N	337.372	1.725	30	1	EDEF	
COc1ccc2c(c1)n(O)c(C#N)c(NC(=O)c1cccs1)[n+]2=O	377845810	RWLXPEZKLNVCJZ-UHFFFAOYSA-O	343.344	1.987	30	1	EDEF	
O=C(NO)[C@@H]1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1	13579348	WEJRAOYHTAOVFY-HNNXBMFYSA-N	332.381	1.768	30	1	EDEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@H]32)C1=O	13905254	YXFMASNVZMRTIE-KUKKKPGBSA-N	327.340	1.168	30	1	EDEF	
C#CCN1[C@@H]2CCN(C2)c2cc(Br)ccc2S1(=O)=O	61931084	PBRQJRYEOVBJQL-LLVKDONJSA-N	341.230	1.665	30	3	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356596876	UJSUKTDDQNETGI-WXSAJPJJSA-N	348.395	1.690	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	257477868	LUUQJBCYJIHGPD-DAVMEFKJSA-N	348.395	1.138	30	1	EDEF	
NC(=O)c1cc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)cc1	72105515	OXTSOISOUJMELY-WSDLNYQXSA-P	348.406	1.265	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257389089	BQOOPWCLYXZXSL-AJQRPWHPSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
COc1ccccc1C/N=C(/N)c1nn(-c2cccc(C)c2)nc1N	584905451	UJHUYWLZLDBDSR-UHFFFAOYSA-N	336.399	2.072	30	1	EDEF	in-vitro
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781717	BQOOPWCLYXZXSL-VPHNCCMTSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100829561	JLJLRLWOEMWYQK-FPRPUBAJSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=C1C[C@]23C[C@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100360312	IXORZMNAPKEEDV-HIZFXHMTSA-N	346.379	1.027	30	1	EDEF	in-vivo
COC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1NC(=O)/C=C/c1ccccc1	199769477	WTPJVIGCNHPGKJ-KJTGTQQJSA-N	329.352	1.008	30	1	EDEF	
COC(=O)[C@@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@@]31CCN2C	2356472801	JSKSWQWMXBBTFW-MOPGFXCFSA-N	341.363	1.422	30	1	EDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	38894533	NUWSDQMCCHNVBZ-IPXJXJKCSA-N	348.395	1.305	30	1	EDEF	biogenic
N/C(=N\O)Nc1ccc(CCc2ccc(N/C(N)=N/O)cc2)cc1	95583815	XEHUWDVGOGQWJF-UHFFFAOYSA-N	328.376	1.703	30	1	EDEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1	95540341	GVUJQWOKYZHMNW-IBGZPJMESA-N	349.438	1.580	30	1	EDEF	
CCOC(=O)c1csc(NC(=O)C[n+]2cccc(/C=N/O)c2)n1	473084116	QJQWFYQZEIZJGG-GIDUJCDVSA-O	335.365	1.054	30	1	EDEF	
CC(C)NC(=O)[C@H](CCn1cnc(CC#N)c1)NC(=O)c1ccco1	1772597541	REBGJWHXBGJKCI-AWEZNQCLSA-N	343.387	1.255	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(COS(=O)(=O)O)[C@H]12	14498766	QHNIIDCKKSETDB-GDLCADMTSA-N	340.353	1.139	30	1	EDEF	in-vitro
NC(N)=NC(=O)N1CCc2c(F)ccc(-c3ncc(F)cc3F)c2C1	203410381	DZDDMYIYLSQKRF-UHFFFAOYSA-N	349.316	1.917	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	2356411474	PXZCGMKCJOVSST-YDHXBVSUSA-N	348.439	1.246	30	1	EDEF	
C[C@@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103132395	JCMAQRDEDUNHPP-NWESRJTDSA-N	327.336	1.805	30	1	EDEF	
O=C(CCCCNC(=O)c1csc(-c2nccs2)n1)NO	147362464	ZFGHUXHZSKBOPL-UHFFFAOYSA-N	326.403	1.672	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)CCN1CCCCC1	95898093	DNWBFORDJWKZCR-LMMKCTJWSA-N	327.428	1.741	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(-c3ccccc3)[nH]2)C1	1857583781	FXIFYMPOVJHBOY-AYERNOBWSA-N	326.400	1.916	30	1	EDEF	
C=C(COC(C)=O)[C@@H]1CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356721925	SNZSZUZAZMJWIW-GOYXDOSHSA-N	348.395	1.668	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C/[C@@H](O)C/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]21	31949880	PFYGZFNFCAIMPK-DJSUMZQRSA-N	348.395	1.592	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)OC[C@]32C(=O)C=CC(C)(C)[C@H]2CO)[C@@H]1O	95912756	XWWWPJOIGIRAMA-UCHDYIHWSA-N	346.423	1.637	30	1	EDEF	biogenic,in-vitro
CCNC(=O)c1cccc(/N=C2\NC(=N)NC3(CCCCC3)N2)c1	95617476	MWRXFEODZOVBTP-UHFFFAOYSA-N	328.420	1.801	30	1	EDEF	
CCCc1c(O)ccc2c1O[C@]1(COC(C(=O)O)=CC1=O)CC2=O	587486350	KMZVGGYNSBNQQP-KRWDZBQOSA-N	332.308	1.617	30	1	EDEF	
C=C1C[C@@]23C[C@@H](O)[C@@]4(O)[C@@H](C[C@H](O)C4(C)C)C(=C)[C@@H]2CC[C@@H]1[C@@H]3O	5765517	JPEBAJKDWYGOHM-KPNNEZBESA-N	334.456	1.779	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2C(=O)C[C@H]1[C@H]3O	2356617731	OLSLELPNBFYALP-CTJZGWQHSA-N	346.423	1.454	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356743662	UQAGZQADCUJYDW-QMXXWYIPSA-N	348.439	1.246	30	1	EDEF	
C=C[C@H](COC(C)=O)NS(=O)(=O)c1ccc(Br)cc1	36376068	KXICTUOOIPZXCI-LLVKDONJSA-N	348.218	1.845	30	1	EDEF	
COC1=C/C(=C/NN2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=CC1=O	263592131	NYEQDKJNYRZYEV-JPIDHKHRSA-N	326.352	1.241	30	3	EDEF	
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)[C@H](O)[C@@H]([C@]1(C)CO1)O3	14689026	JRMIBKXNMDYCPR-FHWLQOOXSA-N	339.347	1.981	30	1	EDEF	endogenous,in-man
Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1	169349220	ASPUMZATXCLVBT-AWEZNQCLSA-N	343.314	1.180	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)[N@]3[C@]24C=C(O)C1=O	1857582806	JHQXILBWKAUJFN-WLPYNXSRSA-N	339.347	1.709	30	1	EDEF	
CC[C@]1(O)C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](OC(C)=O)[C@H]21	1857647673	SZPYWXAOTPKJJP-NUELNUSPSA-N	338.400	1.889	30	1	EDEF	
CC[C@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(NC)C2=O	28358130	VMRURIDORZOKJW-GJBLVYBDSA-N	345.395	1.712	30	1	EDEF	
Nc1nc(N2CCOCC2)c2sc(C#Cc3ccccc3)nc2n1	66263282	QZRVRHGWRPOHCE-UHFFFAOYSA-N	337.408	1.905	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)C3=C(C)C[C@H]4OC(=O)[C@]3([C@H]2C1)[C@H]4O	2356650822	RZSIOZZAPOJNQT-VNZCOPPBSA-N	330.380	1.740	30	1	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@@]23CCCC[C@H]2[C@]1(C#N)C(=O)N3	31900561	UXSIPYYTPPHKCY-OSGQAZFXSA-N	331.379	1.891	30	1	EDEF	
CCOCCC/N=C(\O)[C@@H]1Cc2ccccc2CN1S(C)(=O)=O	34860914	FHOCMTVPFMWEKW-HNNXBMFYSA-N	340.445	1.756	30	1	EDEF	
CCC[C@H]1[C@H](c2ccccc2)[C@@]2(C#N)C(=O)N[C@@]1(O)CC2(C#N)C#N	227253638	BJHORRYYTAYWKY-STEAMIEHSA-N	334.379	1.952	30	1	EDEF	
N#Cc1c(N)nc2c(C#N)c(N3CCCC3)nn2c1N1CCCCC1	96928787	GZBLNCSOCWHJAC-UHFFFAOYSA-N	336.403	1.645	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@H]4[C@H](O)C[C@@]3([C@@H]1O)[C@@H]2O	95914605	VQLSPQNMGDNEMF-FNYUABHNSA-N	336.472	1.859	30	1	EDEF	biogenic,in-vitro
S=C(N/N=C/c1cccc(-c2nnn[nH]2)c1)NC1CCCCC1	28705935	XGJCEKJIFGHHLT-MHWRWJLKSA-N	329.433	1.997	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(CO)C(=O)C[C@H]12	2356648232	TXZUNEFLWSLHBF-NVXWUHKLSA-N	348.395	1.882	30	1	EDEF	
C=C1[C@@H]2C=CC(=O)[C@@](C[C@H]3OC(=O)[C@]4(C)CCC[C@@](C)(O)[C@H]34)(C2)[C@@H]1O	238737061	DTCAYZSGTFVMFV-RSUMPKCXSA-N	346.423	1.922	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC(=O)[C@](C)([C@H](O)[C@@H](O)C1)[C@@H]2[C@@H]3C(=O)O	238738359	YJIQJJBRDGOEGA-GWFANXLXSA-N	346.423	1.771	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257386820	BKBYHSYZKIAJDA-LOOMPEEVSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	101045655	LNZXFOJVAULXCD-CMEMBZKLSA-N	328.416	1.066	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@@H]3C[C@@H]4C[C@@H]3[C@@H]3O[C@H]34)nc2n(CCC)c1=O	117212881	OQCJPFYWFGUHIN-ZCURGHERSA-N	344.415	1.597	30	1	EDEF	
CS(=O)(=O)N(CC(=O)NO)c1ccc(Oc2ccccc2)cc1	29128244	HSRYNFLYAOMHLV-UHFFFAOYSA-N	336.369	1.750	30	1	EDEF	
COC1=C(N)C(=O)c2nc(-c3cccc(C(=O)O)n3)ccc2C1=O	38421215	SXDGBNGFCMZCTF-UHFFFAOYSA-N	325.280	1.038	30	1	EDEF	
N#C[C@H]1CCC[C@H](O)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221184177	GVFQMFLSGMSFPE-BYCMXARLSA-N	325.372	1.951	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@H]2C[C@@H]2C1=O	100913565	MKTQQSFOHCYVKM-AZHAFVHUSA-N	341.367	1.569	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(C[C@@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104378501	ZRNQDBNUGCCKBO-DAFBVGRMSA-N	348.395	1.107	30	1	EDEF	in-man
COc1ccc(Cl)cc1C#Cc1cnn(CCS(C)(=O)=O)c1	587917221	FAVAFVNVOAZZQZ-UHFFFAOYSA-N	338.816	1.990	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(C(=O)OC)ccnc3[nH]2)C1=O	587038706	LIJHSKXHCLZCSJ-SECBINFHSA-N	346.368	1.537	30	1	EDEF	
N#Cc1ccc(N2C(=O)[C@H]3C[C@@H](O)CN3C2=S)cc1C(F)(F)F	1772634084	XLWMLCASVKBVEL-MWLCHTKSSA-N	341.314	1.644	30	1	EDEF	
C=CCNC(=O)NCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	5663046	SOSGEVLLRYJZKW-INIZCTEOSA-N	346.431	1.073	30	1	EDEF	
C=CCNC(=O)c1ccc(Cn2c(=O)[nH]c3ccsc3c2=O)cc1	2460812	OSSMCWCGMYPKQS-UHFFFAOYSA-N	341.392	1.715	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNS(C)(=O)=O)C=C1C	2356309888	WLXRRODRTQMVFM-XHSDSOJGSA-N	340.489	1.530	30	1	EDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356596274	DSQVDVNRUHEULI-XHWCBRGXSA-N	348.395	1.305	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@@]2(C)[C@H]3CC[C@@](C)(O3)[C@@H]12	2356680301	CGEGGYOKRLPPEW-NGMJNAELSA-N	348.395	1.520	30	1	EDEF	
CCC[C@@H]1[C@H](c2ccccc2)[C@@]2(C#N)C(=O)N[C@@]1(O)CC2(C#N)C#N	227253630	BJHORRYYTAYWKY-LVFSCSRESA-N	334.379	1.952	30	1	EDEF	
CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(C#N)cc1	28125741	UHSYGTGAUHQVDS-DOMZBBRYSA-N	329.404	1.913	30	1	EDEF	
C=C1OCC2=CCN3CC[C@H](CC(=O)[C@H](C(C)C)[C@](C)(O)[C@@]1(C)O)[C@H]23	2356485091	RXQLGDQKEYUJOR-CKMGUBGDSA-N	349.471	1.894	30	1	EDEF	
Cn1cc2c3c1C(=O)C(=O)C(I)=C3NCC2	2356843526	NMSZMSNHNYDJLD-UHFFFAOYSA-N	328.109	1.040	30	1	EDEF	
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+](=O)c(C)c(C)n2O	49803193	YNIKVUREGLFQIT-RQZCQDPDSA-O	332.409	1.394	30	1	EDEF	
CCN(CC)CC/N=C\c1c(O)nc(=O)n(Cc2ccco2)c1O	1779685937	AWDZKABVKRLWAT-YVLHZVERSA-N	334.376	1.057	30	1	EDEF	
Cc1cc([N+](=O)[O-])c[c-](/C=N/n2c(C)nc3ccccc3c2=O)c1=O	169693967	RGWAPHHJTGNUNB-GIJQJNRQSA-N	337.315	1.883	30	1	EDEF	
N#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1	1857556545	JWWUJDQIBDMASR-MSOLQXFVSA-N	331.379	1.991	30	1	EDEF	
N/C(S)=N/N=C\c1ncc(N2CCOCC2)c2c(N)cccc12	27420844	JTYROXMHWUPFGM-UWVJOHFNSA-N	330.417	1.232	30	1	EDEF	
CC[C@H](NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1	28472640	RKTRYZSINZZDIZ-JYJNAYRXSA-N	328.416	1.486	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1[C@@H]2C(=O)C(=O)C[C@@H]2C[C@H](C)[C@H]2C=CC(=O)[C@@]21C	2356590412	MZQIJCCLSMPUEX-DXHGBZKASA-N	346.379	1.022	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	2356734662	IMCRQBUQWXZEDV-HPHANKRPSA-N	348.439	1.403	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@H](OCC)O[C@H](O)[C@]3(C)C[C@@H]12	2356760761	LSNHFIKGAAQIAY-IAIAWNNGSA-N	326.389	1.209	30	1	EDEF	
C[C@@H]1C[C@H](C#N)[C@@H](n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CO1	221258287	IESTURCNXGKTBG-BREBYQMCSA-N	344.350	1.749	30	1	EDEF	
C[C@H](NC(=O)OC(C)(C)C)c1nc2nc(O)nc(O)c2cc1CC=O	587553050	FDMIXOYJUUBQFY-QMMMGPOBSA-N	348.359	1.763	30	1	EDEF	
Nc1ncc(COS(=O)(=O)c2ccc3ccccc3c2)c(N)n1	49089034	JAQUTSXRIMJXAY-UHFFFAOYSA-N	330.369	1.700	30	1	EDEF	
O=C(c1ccccc1)N1CCCN(C[C@H]2CCOC2)/C1=N\[N+](=O)[O-]	98083543	HEOCSJUBLKOVPR-PHODEOQFSA-N	332.360	1.419	30	1	EDEF	
N#CC1(C(=O)N2CCC[C@@]23CCN(c2ncnc4[nH]ccc24)C3)CC1	169699018	QTGVBNCYIIHLIO-SFHVURJKSA-N	336.399	1.833	30	1	EDEF	
N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	204966019	LNZKURAVPABUCN-XWIASGKRSA-N	344.350	1.485	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	105368812	LUUQJBCYJIHGPD-PDGWKQKYSA-N	348.395	1.138	30	1	EDEF	
C[C@@H]1[C@@H]2OC3=C(C(=O)O[C@@H]3C)C(=O)[C@@]1(C)[C@@H]1CCCC[C@@]1(O)[C@@H]2O	85639551	UMVGVJGZMKQXJC-OYVRXKCASA-N	336.384	1.092	30	1	EDEF	
O=C1CNC[C@H]2[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H](CO)N12	95797055	XPSHGEXNPFHUTP-ZJOUEHCJSA-N	338.451	1.877	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238771371	HOHOANOBDHMAAQ-GASMECOTSA-N	348.395	1.378	30	1	EDEF	
C#C[C@]12O[C@]1(CO)[C@@H]1[C@H](O)C[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]1CC2=O	2356496078	OALKGOAONKVJBG-FRHKILPWSA-N	332.440	1.922	30	1	EDEF	
COc1cccc(/C=N/N=C(\N)N/N=C/c2cccc(OC)c2)c1	219210342	MITWGLVWVSNTDZ-AYKLPDECSA-N	325.372	1.976	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	100035097	IXORZMNAPKEEDV-SHMHHPHQSA-N	346.379	1.027	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(C)=C/[C@H](O)[C@@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	156880023	GMPAIJGBZPIKAZ-NBMXHFGJSA-N	348.395	1.590	30	1	EDEF	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2ccco2)C1	2492945	ZTVANCRMOTUGOH-ZIAGYGMSSA-N	333.388	1.709	30	1	EDEF	
O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@H]1C[C@@]34C[C@H](N2)SC4=CC1=O	103128974	QYJUINXANIOBKV-NWPSBWSYSA-O	336.396	1.114	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104365550	FCBQTMYJAQBXSK-MKMQNPNCSA-N	330.380	1.912	30	1	EDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C\[C@@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	53229571	DUQSSEQKLJQACA-VCGYZJJZSA-N	348.395	1.878	30	1	EDEF	biogenic,in-vitro
CCn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O	26669042	GFVCJLQCMMZZHP-SJORKVTESA-N	341.367	1.787	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@@](C)(O)NC1=O	2356555181	KXDOFLWMYBNRGX-LJQANCHMSA-N	339.395	1.927	30	1	EDEF	
Cc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NO)o1	96269516	IZCQUBJVBXIJTI-AWEZNQCLSA-N	327.340	1.916	30	1	EDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc([N+](=O)[O-])cc1	27306866	LUJPNYMQRUHQPX-UHFFFAOYSA-N	338.368	1.132	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	31158795	BRKFVUOHGCYTSO-ROJYNYBZSA-N	346.379	1.346	30	1	EDEF	
CC1=C2[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051220	VPXUMLZZVACDHH-IPQUUHLSSA-N	331.412	1.732	30	1	EDEF	
C#CCCC(=O)N=c1nc2[nH]n(C)cc2c2nc(-c3ccco3)nn12	1772624793	RKYLNOINWNNTQG-UHFFFAOYSA-N	335.327	1.045	30	1	EDEF	
C=CCCSC[C@H](NC(=O)c1cc(O)cc(O)c1)C(=O)OC	1857580384	CXCRUERKDZVWRE-ZDUSSCGKSA-N	325.386	1.679	30	1	EDEF	
CCCCCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857754014	RKAMQSRHUISBPW-WBYBYCDXSA-N	332.437	1.110	30	1	EDEF	
COc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1	1857767382	WOGPSXAJPRAXBA-UHFFFAOYSA-N	347.371	1.513	30	1	EDEF	
N#Cc1ccc(N2C[C@H]3[C@@H](C2)OCC(=O)N3Cc2ccccc2)nc1	2356286491	ZFXGXMYSYUUOTL-DLBZAZTESA-N	334.379	1.569	30	1	EDEF	
CSCC[C@@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(N)=O	26497339	OFMAEPPAMWAPPB-CHWSQXEVSA-N	326.487	1.498	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356420283	UYMFHMBJDXOWGB-UHDSXZAQSA-N	348.395	1.590	30	1	EDEF	
O=C(CSC1=NN/C(=C2/C=CC=CC2=O)O1)NC1CCCCC1	135820632	LBBJGHHCAXVMMT-NTCAYCPXSA-N	333.413	1.966	30	3	EDEF	
C=C1CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)C(=C)C)C1	238743495	DXDWKQKQFCZAMH-KPHNSTPASA-N	348.395	1.975	30	1	EDEF	
CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1	40423090	VPNXKXUNASBBLU-UHFFFAOYSA-N	342.399	1.823	30	1	EDEF	in-vitro
CCOC1=CC=C/C(=C\NNc2nc(=O)cc(C(=O)OC)s2)C1=O	138253667	WUXPDGMEQXCTOT-CMDGGOBGSA-N	349.368	1.150	30	3	EDEF	
COc1ccc(OC)c([S@](=O)c2ccccc2/C=N/NC(=N)N)c1	40955604	CRCAVDMIXZTNCK-NWPBLZEJSA-N	346.412	1.687	30	1	EDEF	
CC(C)C[C@H](NC(=O)[C@H]1CCc2ccccc2C1)C(=O)NCC#N	82065344	XENDTAPOHULQFN-IRXDYDNUSA-N	327.428	1.962	30	1	EDEF	
NC(=S)N/N=C/c1cccc(OCc2ccc3no[n+]([O-])c3c2)c1	299823827	AXTQZSHBAUNDRU-CAOOACKPSA-N	343.368	1.207	30	1	EDEF	
COC(=O)[C@H](C)NC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O	299839146	QIJJTLIZUZIFOU-JTQLQIEISA-N	347.392	1.751	30	1	EDEF	
C[C@@]1(c2nc3nc(C#N)c(C#N)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173846	KEGGUEZZGNRVTJ-KRWDZBQOSA-N	348.297	1.864	30	1	EDEF	
CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O	15217875	AVCPRTNVVRPELB-PISHQANHSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
CC(C)N(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)C(C)C	169359662	GYFKTPHLEZJCMH-DAMLBZDMSA-N	340.399	1.640	30	1	EDEF	
CC(C)CCC(=O)NC[C@@H]1CC[C@H](NC(=O)C[C@@H](C)C#N)[C@@H](O)O1	1911584333	HJRHXESNHFSKQP-FHIRATQRSA-N	339.436	1.071	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@H](CO)NC1=O	2356728638	QIODLACTMHCZRD-HNNXBMFYSA-N	339.395	1.579	30	1	EDEF	
CCCC#Cc1ccc([C@@H]2[C@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1	95898147	COUPNDMEVDHIHS-YESZJQIVSA-N	332.425	1.450	30	1	EDEF	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2ccco2)C1	2492943	ZTVANCRMOTUGOH-UONOGXRCSA-N	333.388	1.709	30	1	EDEF	
CC(C)(C)[C@@H]1CC(CNC(=O)/C(C#N)=N/OCc2cccnc2)=NO1	26158156	ONDUEQSNYWSSOS-WXUSHSQQSA-N	343.387	1.785	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100829562	JLJLRLWOEMWYQK-NKXSKGQQSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]3[C@]64C[C@@H](O)C5	2356570841	XNFQUGPVHYJHHZ-GKNBHUFQSA-N	331.456	1.060	30	1	EDEF	
Cc1cccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c1-c1ccccc1	13835915	DUKWIKJCKVNLHC-AWEZNQCLSA-N	347.392	1.983	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@H](O)CS)C(C)(C)C	13911810	UOLDAWOAHWACHY-FRRDWIJNSA-N	332.510	1.606	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](/N=C(\NC#N)N2CCCC2)[C@@H]1O	3920104	CFTRSVFQRSFYFA-CVEARBPZSA-N	339.399	1.654	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(Cn3ccnc3)[C@@H]2F)C1=O	53006982	RXYNPTWWANKDFR-LSDHHAIUSA-N	347.321	1.769	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356486184	IIACBSOUZZZZAE-VMMXNDEGSA-N	348.395	1.432	30	1	EDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12	2356652233	UKLXBKNTSRRSJH-IGBSQEJGSA-N	336.472	1.882	30	1	EDEF	
CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	95590450	TVGHHSJVOULIEK-ICUGJSFKSA-N	348.480	1.724	30	1	EDEF	
COC(=O)c1nn(CC(N)=O)cc1C#Cc1cc(Cl)ccc1OC	587909028	IPVLVMLCMRVMHH-UHFFFAOYSA-N	347.758	1.217	30	1	EDEF	
CC[C@H](C)[C@H](NC(=O)c1cccc(Cn2ccnc2)c1)C(=O)NO	103229371	CBSXTIPWBNLDKI-WFASDCNBSA-N	330.388	1.581	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238749681	WJDJGSFANBTCOF-XUNJKSNWSA-N	342.369	1.218	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)Cc1ccccc1	95898253	SEDZELNMUHOWSZ-SQNIBIBYSA-N	342.420	1.869	30	1	EDEF	
CC(=N)N1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]21	261133961	LRKZMAAORIFJMH-DRRXZNNHSA-N	330.384	1.285	30	1	EDEF	
O=C(CNS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1)NO	1772602604	OVGPBWNCIUJHRG-UHFFFAOYSA-N	340.788	1.791	30	1	EDEF	
C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(OC)no3)nc21	72110029	UTHNXMSRQGNVMB-MRVPVSSYSA-N	328.332	1.650	30	1	EDEF	
N#CCCCC#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	45364889	LANBKFYADNPQNY-HNNXBMFYSA-N	349.346	1.133	30	1	EDEF	
CCOC(=O)Cc1csc(N[C@@H](CC(C)C)C(=O)NCC#N)n1	82065766	JMXLKBWEUQCLJP-LBPRGKRZSA-N	338.433	1.715	30	1	EDEF	
COC1=CC(=O)C=C(OC)C12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587444528	UGYLREGZYAUAGT-GFCCVEGCSA-N	328.320	1.825	30	1	EDEF	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccccn2)C1=O	1857585749	ZHUVLOAXRULSIC-SFHVURJKSA-N	334.335	1.603	30	1	EDEF	
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)nc3)o2)cn1	27527257	XNGXPPQPJOKVMP-UHFFFAOYSA-N	338.327	1.802	30	1	EDEF	
N#Cc1ccc(NC(=O)[C@@H](CC(=O)O)NC(=O)C(F)(F)F)cc1	29404280	KIGAPXNVLOREBY-SECBINFHSA-N	329.234	1.019	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@H](O)CC[C@H]4OC(=O)C(=C[C@H]32)C4=O)C1=O	2356500436	VTYSUCVVALGVGJ-QJMQXXHYSA-N	330.380	1.596	30	1	EDEF	
C=CCc1cc(CC(N)=O)ccc1OC[C@H](O)[C@H](C)NC(C)(C)C	28768100	PEVFUYIITVZKSE-BBRMVZONSA-N	334.460	1.959	30	1	EDEF	
Cc1cc(=O)n(C)c(=O)n1CCCCCCn1ccnc1/C=N/O	1857551721	YRMJOATUJBOGPX-LDADJPATSA-N	333.392	1.121	30	1	EDEF	
C=C(C(=O)OC)[C@]12O[C@@H]1C[C@@]1(C)[C@H](C(C)=CC[C@H]1O)[C@H]2OC(C)=O	2356393819	UDFOELIBEQZESX-GBALJZQLSA-N	336.384	1.522	30	1	EDEF	
COC1=C/C(=C\NC[C@H](C)N/C=C2\C=C(OC)C=CC2=O)C(=O)C=C1	103980282	QEEZRTYUYKHQLG-CZCVGAFGSA-N	342.395	1.660	30	3	EDEF	
Cc1nn(C)cc1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cc(F)ccc21	962891331	DJOOTQKOCWNBJP-RDJZCZTQSA-N	328.347	1.624	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365828	VFOHPKBOIYTDJT-YNNAATGNSA-N	348.395	1.107	30	1	EDEF	in-man
O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1cccc(C(=O)O)c1	40974622	REBFVIFMSLOFLE-UHFFFAOYSA-N	325.280	1.851	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/O)CC[C@@]3(O)[C@H]1C5	253633518	HYVXNBHEYCFIRR-RZNDECPLSA-N	342.395	1.563	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@@H]2C/C(CO)=C\CC1	155832946	JOUCMZSFDFFLDB-DJOPSSTBSA-N	348.395	1.595	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100778260	FCBQTMYJAQBXSK-JJCNOTPNSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1	2356720600	DLXJJCZRGOSZAZ-HHSCNIOUSA-N	334.324	1.028	30	1	EDEF	
CC=C(Br)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@]3(O)C1=O	2356722843	RKJJPBKKHSHSSQ-BIGNPOOSSA-N	327.174	1.867	30	1	EDEF	
CCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	43511555	HGLUMQANJFGJJO-HSFUPAIVSA-N	348.480	1.724	30	1	EDEF	
C/C(=N/NC(=N)N)c1ccccc1OCc1ccc2no[n+]([O-])c2c1	299825264	DZYHZDVFFNGDGA-GRSHGNNSSA-N	340.343	1.247	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(Cn3ccnc3)[C@@H]2F)C1=O	53006981	RXYNPTWWANKDFR-GJZGRUSLSA-N	347.321	1.769	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)CC(C)C)cc1OC	29346717	CKVQEICURFVZKI-LBPRGKRZSA-N	345.417	1.788	30	1	EDEF	
COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)C)C(=O)c1ccccc1C2=O	2356525179	VLTSFXJWJDYOCR-ZWKOTPCHSA-N	330.336	1.465	30	1	EDEF	
N/C(=N\O)c1ccc(-c2cncc(-c3ccc(/C(N)=N/O)nc3)n2)cc1	96938475	BMGGCUXQRJTXJE-UHFFFAOYSA-N	349.354	1.395	30	1	EDEF	
CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)OCC4=O	299830324	IHKOXNNJYOAVQB-SFHVURJKSA-N	342.303	1.794	30	1	EDEF	
Cc1ccc([N+](=O)[O-])c(OCCc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587261628	DRZLFQYYAZJEAL-UHFFFAOYSA-N	349.310	1.934	30	1	EDEF	
O=C[C@]12CC=C3O[C@@H]4OC5(CCCCC5)O[C@H]4[C@H]3[C@H]1C(=O)C=CC2=O	5566789	WYQFWTFOBXWRLO-SFFUCWETSA-N	344.363	1.832	30	1	EDEF	
COc1ccc(C#C[C@@H]2C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1	13782947	IARJQMBKVBUOMR-CEXWTWQISA-N	344.363	1.865	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](C=C[C@@H]1O)[C@H]4O	2356549631	CDXKGPDOCVNEGD-FYHDEFTISA-N	348.395	1.258	30	1	EDEF	
CO[C@H](c1ccc(O)c(O)c1)[C@@H](O)CC#Cc1ccc(O)c(O)c1	2356685769	DYKKXZMQHYIHJW-MAUKXSAKSA-N	330.336	1.999	30	1	EDEF	
O=C1c2c(O)ccc3c2[C@H](c2ccc(O)c4c2[C@H]3[C@H]2O[C@H]2C4=O)[C@H]2O[C@@H]12	31372637	CJGDIPRCPKGNLW-AHYXFKKWSA-N	348.310	1.602	30	1	EDEF	
C[C@@H](O)C[C@H]1O[C@@H]1C[C@H](O)/C=C/c1cc2cc(O)cc(O)c2c(=O)o1	238750717	YJWRSMDKBNPFHP-AVJVPKKHSA-N	348.351	1.507	30	1	EDEF	
Cc1nc2n(c(=O)c1C(N)=O)[C@H](C)CC/C2=N/Nc1ccccc1	100761200	GRBZOZQWZZDICK-CCYGQYNDSA-N	325.372	1.822	30	1	EDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@H]3OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32	2356509953	HWPGJJYBUBFFBD-VYHJHLSGSA-N	348.395	1.870	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@H](O)[C@]12C	2356671343	WMXSSRCBPAZAEH-UZCIPKQKSA-N	346.335	1.292	30	1	EDEF	
COc1cc(/C=C\c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(O)c1O	587784776	DCHIHGJJBWESDK-IHWYPQMZSA-N	334.295	1.686	30	1	EDEF	
N#Cc1ccnc(-c2ccnc(NC(=O)[C@@H]3CN(C#N)CCO3)c2)c1	1857558656	UVNCNOZGPKCRPK-HNNXBMFYSA-N	334.339	1.136	30	1	EDEF	
C[C@@H](C#N)C(=O)N1CC[C@H](C)[C@H](N(C)c2ncnc3[nH]ccc23)C1	66252355	HTHSDNKHQYZZDG-SGMGOOAPSA-N	326.404	1.791	30	1	EDEF	
CC1=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@@]13CO[C@@]4(C)[C@@H](CC(=O)[C@H]41)[C@@H](O)[C@@H]32	2356682496	VTUPQDUAXVHMGB-DFSXRPLFSA-N	330.380	1.082	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C\[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	31162182	DUQSSEQKLJQACA-XVBXXOAXSA-N	348.395	1.878	30	1	EDEF	
CCCCCCCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	138145916	SIYUMSIMNJILTK-OUCADQQQSA-N	349.435	1.562	30	1	EDEF	
N#CCNC(=O)[C@@H](NC(=O)c1ccccc1)OCCc1ccccc1	82064789	DIWVVFMVOPXAKH-IBGZPJMESA-N	337.379	1.642	30	1	EDEF	
N#CCN1C(=O)N(Cc2ccccn2)S(=O)(=O)c2cscc21	5940624	DNAWKBIOERUGIZ-UHFFFAOYSA-N	334.382	1.798	30	1	EDEF	
CC(C)(C)/N=C(/NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	3920097	GEDPJQDUEVVSTM-CABCVRRESA-N	341.415	1.946	30	1	EDEF	
C[C@H]1CCC(/C=N/c2ccccc2O)=C2NC=C(C(=O)O)C(=O)N21	100775090	FKOWDLXCFBWWBM-WBFHQNOSSA-N	327.340	1.889	30	1	EDEF	
CC[C@H](NC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O)C(=O)OC	102947514	JBEAFGMSDGWRDU-LURJTMIESA-N	339.731	1.468	30	1	EDEF	
CN1N=C(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)[C@@H]2C[C@@H]2C1=O	27517300	MKTQQSFOHCYVKM-FDRIWYBQSA-N	341.367	1.569	30	1	EDEF	
C=C1[C@H](O)C[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=CC1=CCOC1=O	2356753238	GVULAPZJWRQNHX-VFPCOIFRSA-N	348.439	1.739	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@H](OCC)O[C@H](O)[C@]3(C)C[C@H]12	2356760762	LSNHFIKGAAQIAY-JPRXSCPQSA-N	326.389	1.209	30	1	EDEF	
CC(C)(CC(=O)NC1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49111667	VRUYSUVZZKKTLS-JSGCOSHPSA-N	338.427	1.266	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	95884413	LUUQJBCYJIHGPD-UVHWEBSNSA-N	348.395	1.138	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(C=C[C@H]1O)[C@@H]2[C@H]3C(=O)O	100778254	FCBQTMYJAQBXSK-MMBCHBGRSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
C[C@@H]1CC(=O)C2=C(C1)[C@@H]1O[C@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O	101140574	KALVKBCVJGXOKE-VCBHEDLISA-N	342.347	1.046	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@]3(C)CO3)=C/C[C@H]12	28572437	LOUNGXZNOZNTTI-ICYYJJMTSA-N	348.395	1.835	30	1	EDEF	
C#CCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	103268971	KYMHPLZWFOLZAR-INDMIFKZSA-N	325.364	1.406	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2cc(Cl)ccc21	26831494	NVAVITBXBMUXHU-DNTJNYDQSA-N	327.799	1.901	30	1	EDEF	
Cc1cc(O)c2c3c1C(=O)[C@@]1(O)C(=C3C(=O)C2=O)O[C@H](C)C1(C)C	2356789182	CZOQMSQUIWRKBA-LWESTGQBSA-N	328.320	1.549	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@H](C)CN2	82210755	HHHGLLVWUCVQFU-LLVKDONJSA-N	330.363	1.934	30	1	EDEF	
CCCN(/C=N\c1ccn([C@@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)CCC	169369789	VIYQWCXPQVIDRM-YPFGEGOLSA-N	340.399	1.643	30	1	EDEF	
COC1=C[C@@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O	338170	GVTRUVGBZQJVTF-BFUOFWGJSA-N	327.380	1.938	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)C(=O)C=C[C@@](C)(O)[C@@H]21	2356582413	HOHSTRYJPSAWAN-FOVQHYBDSA-N	348.395	1.568	30	1	EDEF	
COc1ccc(C/C(=N\O)C(=O)NCCS)cc1Br	30741089	HCBRWGHMXCSAFU-XNTDXEJSSA-N	347.234	1.876	30	1	EDEF	
N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccccn1	48983196	PGKDLJHDJQXSHU-UHFFFAOYSA-N	325.420	1.776	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85799978	ZGHAVKULRAPSKM-KWUZNVIRSA-N	348.395	1.107	30	1	EDEF	in-man
C=C(C(=O)OC)[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@H](O)CC=C(C)[C@@H]2[C@H]1O	238787314	HQDWHPAIBWZEEH-MTLKIPAASA-N	338.400	1.362	30	1	EDEF	
COc1ccc2c(c1)CC[C@@](N)(c1nc3nc(C#N)c(C#N)nc3[nH]1)C2	587247413	RKJYGAXBUCWDQX-SFHVURJKSA-N	345.366	1.448	30	1	EDEF	
O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3cccnc32)c1)NO	169343728	OXPJGPURVBXIAP-VOTSOKGWSA-N	343.364	1.792	30	1	EDEF	
N#Cc1ccccc1N1CCN(CCCNC(=O)c2ccccn2)CC1	1857641879	JZDYOBHCWSOFNX-UHFFFAOYSA-N	349.438	1.895	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@H](C[C@@H](C)O)O1)C2=O	2356436617	TZOBDSKKDKBNHS-HTQZYQBOSA-N	334.324	1.689	30	1	EDEF	
COCCN/C(N)=N/c1nc(-c2cccc(CNC(C)=O)n2)cs1	3918225	PIQMUXREGNGYEB-UHFFFAOYSA-N	348.432	1.023	30	1	EDEF	
COC1=CC(=O)C([C@H]2CC(=O)c3c(O)cc(OC)c(C)c3O2)=CC1=O	59778107	JBSVSRAOSBYWPO-OAHLLOKOSA-N	344.319	1.652	30	1	EDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](OC(C)=O)[C@@](C)(O)C1)C2=O	2356692927	PRZYHPLIQBYLCZ-KSSFIOAISA-N	346.335	1.553	30	1	EDEF	
C=C1[C@H]2C[C@H]3[C@@]4(C[C@H]5[C@H]6[C@@]7(CCC[C@@]6(C)CN5[C@]37O)[C@@H]4[C@H]2O)[C@@H]1O	255209576	FNTVGWXTYMQJSO-LLBLNAJSSA-N	329.440	1.113	30	1	EDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1	13834124	KVNNHDNMBPNJRB-AVGNSLFASA-N	342.461	1.447	30	1	EDEF	
C=CCc1cc(CC(N)=O)ccc1OC[C@@H](O)[C@H](C)NC(C)(C)C	28768104	PEVFUYIITVZKSE-XJKSGUPXSA-N	334.460	1.959	30	1	EDEF	
COc1ccncc1C1=NN=C(O)/C1=N\Nc1ccc(C(=O)O)cc1	49089145	VFDMEDJZSUJVGC-UHFFFAOYSA-N	339.311	1.931	30	1	EDEF	
CCN(CC)CCNc1c(C#N)n(O)c2cc(OC)ccc2[n+]1=O	377807261	UEIKVRSZJYFUMB-UHFFFAOYSA-N	332.384	1.427	30	1	EDEF	
CCc1cc(O)nc(SCc2nc3nc(C#N)c(C#N)nc3[nH]2)n1	586966728	LZOJSSDSFBLPJZ-UHFFFAOYSA-N	338.356	1.447	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12	169293375	NOZAJYKZMCFNFG-SYVXAGTPSA-N	348.395	1.593	30	1	EDEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	2356578820	HYQLBUHERBRGKE-FHNVPSRXSA-N	328.792	1.277	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356629378	BUIOBTSUIYLOKG-RDWMDRTOSA-N	348.395	1.831	30	1	EDEF	
CCN(CC)CC#CCN1C(=O)N[C@]2(CCc3ccccc32)C1=O	28089606	NODORPYRBFFQQU-IBGZPJMESA-N	325.412	1.725	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](C[C@@H](C)O)CC3	15204307	LKQRGQRLWXZEHO-HTQZYQBOSA-N	334.324	1.472	30	1	EDEF	biogenic
O=C(O)[C@H]1CNC[C@H](CN/N=C/c2sccc2-n2cccc2)C1	1857590901	CYYKRNAWGSMWQR-IVRQAFDKSA-N	332.429	1.773	30	1	EDEF	
C#CCNCCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857630573	MORHPMMPNZFVSY-UHFFFAOYSA-N	343.460	1.124	30	1	EDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1	2356374912	JYXJODRFZNJPKW-OTWHNJEPSA-N	325.456	1.692	30	1	EDEF	
CC(C)/N=C(\NC#N)NCCCNC[C@@H]1CCc2ccccc2O1	26579184	GZQSUHSJPLOXCM-INIZCTEOSA-N	329.448	1.785	30	1	EDEF	
O=C(CS)N[C@@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O	26493047	CZDSEQUNZGMJPF-HZSPNIEDSA-N	348.424	1.164	30	1	EDEF	
CCCC=CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)C1=O	2356626786	JFPPAMKYTXBMED-IEZWGBDMSA-N	348.395	1.690	30	1	EDEF	
CC(=O)N1CCC2(CC1)Oc1ccc(/C=C/C(=O)NO)cc1C2=O	73221604	NROFJRGBFCQILZ-HWKANZROSA-N	330.340	1.161	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C=C[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	238752825	APGSCPHBCNRGPE-SLMDOUBJSA-N	346.423	1.181	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	148286082	YEIAHHGCPUIGOQ-ZMIPQNLBSA-N	346.379	1.790	30	1	EDEF	biogenic
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)[C@]3(C)CO3)C[C@@H]12	238756643	SLZZSZNKFRLTEG-UJAQHVGQSA-N	346.379	1.298	30	1	EDEF	
O=C(CCCCCCNc1c(Nc2ccccc2)c(=O)c1=O)NO	1857651606	JJCYUUMHUHONMV-UHFFFAOYSA-N	331.372	1.894	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(Cn3ccnc3)[C@H]2F)C1=O	53006980	RXYNPTWWANKDFR-HUUCEWRRSA-N	347.321	1.769	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12	33955026	NOZAJYKZMCFNFG-DGKKXOEVSA-N	348.395	1.593	30	1	EDEF	
N#CCCCC#Cc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	45355859	IMYUPBNQTSXEDD-CQSZACIVSA-N	349.346	1.133	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95871496	GPCXUSSJOICDSP-NLWGTHIKSA-N	340.423	1.212	30	1	EDEF	
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(O)c(O)cc41)[C@@H]32	96917444	FWNKVCNPMLTCQQ-BRWVUGGUSA-N	327.336	1.851	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)C1=O	587038261	FVIXNERZZALBJR-VIFPVBQESA-N	333.329	1.659	30	1	EDEF	
N#CC(C#N)C1=NCCN1CCNCc1ccc(CN2CCCC2)o1	169714641	XCFJLDAMSOHYQJ-UHFFFAOYSA-N	340.431	1.342	30	1	EDEF	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccncc2)C1=O	1857600058	AXUIIOFJHLHVRX-SFHVURJKSA-N	334.335	1.603	30	1	EDEF	
C=C1[C@H]2C[C@@H]3OC[C@]45CCCC(C)(C)[C@@H]4[C@H](O)C(=O)[C@@]([C@@H]1O)([C@@H]2O)[C@H]35	2356761837	GWOZRQHLDBYQEO-FYGGWOFXSA-N	348.439	1.056	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	95884410	UPCTWJNMQCQZPT-FVCWZHDVSA-N	346.379	1.029	30	1	EDEF	
CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@]2(C)C1=O)OCC4=O	299830321	IHKOXNNJYOAVQB-GOSISDBHSA-N	342.303	1.794	30	1	EDEF	
CCCCCCCCC[C@@H]1OC[C@H]2O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]2O1	1772600036	GWLPECGRYIHYIW-KWRZAIAESA-N	332.437	1.962	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356420282	UYMFHMBJDXOWGB-OVYGPGRDSA-N	348.395	1.590	30	1	EDEF	
O=C(N[C@@H]1CCc2ccc(C(=O)NO)cc2C1)OCc1cccnc1	113889432	SDNNPNSOLGDLAI-MRXNPFEDSA-N	341.367	1.984	30	1	EDEF	
C=C(C(=O)OC)[C@H]1C[C@H]2[C@](C)(O)CC[C@@H](O)[C@]2(C)C[C@H]1OC(C)=O	198495594	VDEOYVNIVWHZLJ-YQCZTZEVSA-N	340.416	1.586	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)[C@H]3O	5497722	GIUXMMHBAIUPAN-KPNNEZBESA-N	334.456	1.779	30	1	EDEF	
Cc1cc(C)nc(SCC2=NC(N)=N/C(=C3/C=CC=CC3=O)N2)n1	13124720	QAJVCISSUYJXMW-KAMYIIQDSA-N	340.412	1.409	30	3	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C/C(C)=C\C(=O)[C@@H](O)CC(=O)C1)[C@H]2O	102037588	GXIMRISCJWUCIN-APVHCSSYSA-N	348.395	1.411	30	1	EDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23CNC(=O)[C@@H]2CC[C@@H]13	2356745145	HCJBRDGQJWYNLD-SHUFMVBLSA-N	327.424	1.991	30	1	EDEF	
CO[C@H]1OC2=CC(=O)CC[C@]2(O)[C@@H]2Oc3cc4c(cc3[C@H]12)OCO4	38961554	AYFTZTXHBKWDOO-VVLHAWIVSA-N	332.308	1.241	30	1	EDEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(Br)cc21	34962197	XOBXSIZLGQEDSF-MDWZMJQESA-N	348.247	1.164	30	1	EDEF	
COc1c(F)cc(C2=N[C@@H](C(=O)NO)CO2)cc1Br	13474906	HIIMPUWRTIBRHS-MRVPVSSYSA-N	333.113	1.248	30	1	EDEF	
CCCCC#Cc1nc(NC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1	103248050	XRWVLNNDRUKOHW-WUFOEMFESA-N	341.415	1.322	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@H]1[C@@H]3C(=O)O	70454937	BBUUSKRDUVMSSS-LVCOZDEDSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
CS(=O)(=O)OCCCCn1ccc2c1C(=O)c1cnccc1C2=O	71342073	OPVKKZWPDQGNRU-UHFFFAOYSA-N	348.380	1.415	30	1	EDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2C[C@H]1O	1857536693	JYDLHDBFEPZUPQ-AMQNGPJSSA-N	335.444	1.889	30	1	EDEF	
N#Cc1cccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1	1857595296	FRBCJLSRRBATNS-OAHLLOKOSA-N	334.339	1.136	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898106	LIAUQGYQVCFFMZ-IKGGRYGDSA-N	346.383	1.867	30	1	EDEF	
C=C(C)C(=O)OC/C1=C\CC[C@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	653884774	SVMXSRCNQMBQQS-GVGLMZFUSA-N	348.395	1.832	30	1	EDEF	
CC(C)Oc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1	169686497	IKBWKJHNFBPCHZ-OAHLLOKOSA-N	329.418	1.715	30	1	EDEF	
COC1=CC(=O)C=C([C@H](O)OC)[C@@]12Oc1cc(C)cc(O)c1C2=O	2356317974	HBDJMPVBZOUTDK-IAGOWNOFSA-N	332.308	1.019	30	1	EDEF	
COc1cc(N(CC(=O)O)C(=O)[C@@H](C)CS)cc(OC)c1OC	28257365	CGFHIBZJRVXNSO-VIFPVBQESA-N	343.401	1.696	30	1	EDEF	
C/N=C(/NC)N/N=C/c1ccc(-c2cn3ccc(C)cc3[n+]2C)cc1	26830624	HOCWPNVYMBZILT-WSDLNYQXSA-N	335.435	1.868	30	1	EDEF	
Cc1cn2cc(CN3CCNC(=O)C3)cc2c(C#Cc2ccccc2)n1	29125667	JVWGWVFTODEEKJ-UHFFFAOYSA-N	344.418	1.974	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1C[C@@H]2[C@](C)(O)CC[C@H](O)[C@]2(C)C[C@@H]1OC(C)=O	2356556967	VDEOYVNIVWHZLJ-WKLICJCCSA-N	340.416	1.586	30	1	EDEF	
N#Cc1ccccc1N1CCN(CCNC(=O)c2ccccn2)CC1	1857760205	XWQDRJQPJZXOFV-UHFFFAOYSA-N	335.411	1.505	30	1	EDEF	
CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@@H]3[C@H]12	2356420852	POKFFFWIOJPOJZ-WFGDOLTESA-N	334.368	1.527	30	1	EDEF	
COc1ccc(C2=NN(C(=O)CCS)[C@@H](C(=O)O)S2)cc1	27521184	MQVRBTBLRSLKAJ-GFCCVEGCSA-N	326.399	1.663	30	1	EDEF	
CC1=CC(=O)C[C@H]2[C@H]1CC[C@@H](C)[C@]21C[C@H](C2=CC(=O)O[C@H]2O)OC1=O	137394502	KAMWCRZUHLCLNE-FYQUNAIWSA-N	346.379	1.671	30	1	EDEF	
CCC[C@@H]1[C@@H](c2ccccc2)[C@@]2(C#N)C(=O)N[C@@]1(O)CC2(C#N)C#N	144997132	BJHORRYYTAYWKY-VVWQDTPRSA-N	334.379	1.952	30	1	EDEF	
CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](C/C(=N\O)c2ccccc2)cn1C	169339285	TZIKFWVNWYVAGY-LTCJTPMSSA-O	342.419	1.933	30	1	EDEF	
C[C@H]1CCC(/C=N/c2ccc(O)cc2)=C2NC=C(C(=O)O)C(=O)N21	101475525	YYGNIHPJCWTPCS-WBFHQNOSSA-N	327.340	1.889	30	1	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	49111033	OFFWLZVJUHOBDO-XOUFHIFESA-N	348.395	1.651	30	1	EDEF	
CCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	45358109	GEWJSTSZXRZGCY-AUECHBEKSA-N	347.415	1.387	30	1	EDEF	in-vivo
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	253733754	HJDWPCLBBHHTIG-CEFYSMENSA-O	326.416	1.899	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)C[C@H](O)C[C@@]14OC2=O	257472133	LFUHRHARIGPIGN-HKYLAJGCSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
Nc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1N	587261368	AATBGBBNDJHACJ-UHFFFAOYSA-N	339.311	1.784	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@]3(C)CO3)=C\C[C@H]12	13585331	LOUNGXZNOZNTTI-OHTJQJEFSA-N	348.395	1.835	30	1	EDEF	
C=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2O	105380312	OFFWLZVJUHOBDO-YGPPWILHSA-N	348.395	1.651	30	1	EDEF	
COC1=C(O)C(=O)c2c(c(O)c3oc(C(C)=O)c(O)c3c2O)C1=O	2356828860	ILUWXELFYCLFHQ-UHFFFAOYSA-N	334.236	1.547	30	1	EDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)CO	219499650	XBXVOLGMWPOJGH-PNQRNNEWSA-N	337.379	1.176	30	1	EDEF	
COC1=CC2=C3C(C)=c4ccc5c(c4=CN3CCC2=CC1=O)OCO5	377848876	UGJKVGSXQRPZHG-UHFFFAOYSA-N	335.359	1.337	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@@H](O)C(=O)/C(F)=C/OC2=O	169318062	IMOBDMOEKOBTBM-QSHKXYHQSA-N	338.287	1.076	30	1	EDEF	
Cn1cc(C(=O)N2CCn3cc(C(=O)NO)cc3C2)c2ccccc21	200067416	BJBDGFSJDKBOFD-UHFFFAOYSA-N	338.367	1.755	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	2356582414	HOHSTRYJPSAWAN-VCAVQLRYSA-N	348.395	1.568	30	1	EDEF	
C[C@@H]1OC(=O)C2=C1O[C@@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@@H]1C	33895319	UMVGVJGZMKQXJC-HLBUGHIMSA-N	336.384	1.092	30	1	EDEF	in-vitro
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257389091	BQOOPWCLYXZXSL-OUQOLSPNSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
COC(=O)C[C@@H]1C(=O)C=CN(Cc2ccc(OC)c(OC)c2)C1=O	957728366	LCVMDXPKSHTYDC-GFCCVEGCSA-N	333.340	1.308	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)C=C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H]12	2356557407	NFIYJMSMCPHBGU-JEWRLFTDSA-N	348.395	1.878	30	1	EDEF	
CNC(=N)NC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@H](C=O)C(C(=O)O)=C3C2	2356589864	VTOXRCVJIZRFNI-XCQOBOMYSA-N	333.432	1.773	30	1	EDEF	
N#Cc1ccc(C(=O)c2c[nH]c(/C=C/C(=O)CC(=O)C(=O)O)c2)cc1	96285900	FZDHSQBNZRHODK-AATRIKPKSA-N	336.303	1.743	30	1	EDEF	
CN(CC#N)C(=O)c1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2n1	1857756483	PUIBMJZWNPJAED-UHFFFAOYSA-N	331.244	1.352	30	1	EDEF	
CCCCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	1857761231	RKAMQSRHUISBPW-ILZSTUBHSA-N	332.437	1.110	30	1	EDEF	
COC(=O)[C@H]1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=O	102953155	BQUIYVYCBJPAOT-JTQLQIEISA-N	328.324	1.120	30	1	EDEF	
C=C[C@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(O)nc2ccccc12	2356473364	CKTWUPKTWOKVDJ-JFSXXWSZSA-N	326.396	1.985	30	1	EDEF	
COC(=O)[C@@]1(c2cc3ccccc3[nH]2)COC[C@H]2O[C@]23CNCC[C@H]13	238739248	MXGLMHZDBUOGFI-JZGRTCEGSA-N	342.395	1.356	30	1	EDEF	
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5	29467671	KNZUCVGOSRJZOV-YONKYYFKSA-N	330.384	1.179	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	71755726	IXORZMNAPKEEDV-NRPHHBPQSA-N	346.379	1.027	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2)C(=O)O1	34647204	GTIOYJKSDBQCJY-AWEZNQCLSA-N	347.346	1.580	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2[C@@H](O)[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238755875	MRBKKNMFILNDIF-RMCNWUJSSA-N	346.379	1.056	30	1	EDEF	
CN1C(=O)c2ccccc2C[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1	13864493	CAPXGUVOBVIJQA-FUHWJXTLSA-N	336.391	1.610	30	1	EDEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)[C@@H](C)C2CC2)ccc1F	14946094	BBJCPZXJCFABTC-TVQRCGJNSA-N	330.381	1.333	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c3n2CC[C@@H]3OC(C)=O)C1=O	7841	MRJUJCIJLNJGIE-LBPRGKRZSA-N	347.323	1.468	30	1	EDEF	
NC(N)=NS(=O)(=O)c1ccc(-n2sc3ccccc3c2=O)cc1	1652797	PLIOGKFOAGZSLR-UHFFFAOYSA-N	348.409	1.014	30	1	EDEF	
C=C1CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@]2(O)[C@H](OC(=O)C(=C)C)C1	2356387704	DXDWKQKQFCZAMH-GVYRHCHYSA-N	348.395	1.975	30	1	EDEF	
CCCCCCCC(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	62241026	XVASOOUVMJAZNJ-OUCADQQQSA-N	342.461	1.979	30	1	EDEF	in-vitro
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	36398903	ZWBCHKNHAZXPCM-ZAKSRLJXSA-N	346.379	1.956	30	1	EDEF	
CC(C)(CNC(=O)c1ccccc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	45495763	GSLHOAPKLCXTMD-GJZGRUSLSA-N	346.406	1.247	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccc(NCCOCCO)nc1	587907977	JHSBVSMPQBVCPL-UHFFFAOYSA-N	346.814	2.564	30	1	EDEF	
CC[C@]1([C@H]2C(=O)C=C(C)OC2=O)NCCc2nc3ccccn3c21	962981044	DCMNARPTGOUACK-MAUKXSAKSA-N	325.368	1.731	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(\N)O)C(=O)[C@@]12C	1772592866	WUZXVZOSUSTPAP-RNIVLKNTSA-N	345.307	1.023	30	1	EDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356301050	YSRCEFDPRAXWRC-JYJNAYRXSA-N	329.425	1.180	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=C[C@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@@H]3C(=O)O	2356597982	BBUUSKRDUVMSSS-CDHNNBFHSA-N	330.380	1.912	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@](C)(O)[C@H]2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	238750890	DCIRUFYVMCAGPO-AOWFHFJHSA-N	346.379	1.488	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898211	NUSFKYNBTAYYBW-MPGHIAIKSA-N	336.347	1.908	30	1	EDEF	
CN(CC#N)C(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169699014	ACRVRLGVYAXJHZ-KRWDZBQOSA-N	339.403	1.578	30	1	EDEF	
N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2cc(F)ccc2[n+]1[O-]	103147723	IZGBIIISYGXWMW-UHFFFAOYSA-N	330.300	1.431	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@@]21C	2356576082	NEYGFWUTJVPSMU-QHIMXNGFSA-N	348.395	1.280	30	1	EDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)C([C@]3(C)OC=C(C(=O)O)C[C@H]3O)=C[C@]21C	2356824425	GUUIDVPYVVFJMG-UBYQKKFNSA-N	348.395	1.727	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@@H]2NCCc5c[nH]c(c52)C4=O)S[C@H]3C1	2356859052	SQLYKAXNIVQQPO-ZZUUJNIESA-N	339.420	1.602	30	1	EDEF	
O=C1[C@H](Cc2ccccc2)N[C@@H](Cc2ccc(F)cc2)C(=O)N1O	33818902	WDIUAMCPLUJNOL-HOTGVXAUSA-N	328.343	1.696	30	1	EDEF	
N#Cc1nc2nc(CCNC(=O)OCc3ccccc3)[nH]c2nc1C#N	587228625	UWNLURGZWCAPMH-UHFFFAOYSA-N	347.338	1.565	30	1	EDEF	
C#CCNC(=O)C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1	13634815	FOYJSLSPWPQSGT-FUHWJXTLSA-N	329.396	1.939	30	3	EDEF	
N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCC3)cc1	72105044	FCOFPEQQDWYPSG-UHFFFAOYSA-N	342.403	1.474	30	1	EDEF	
O=C(CCC1CCN(S(=O)(=O)Cc2ccccc2)CC1)NO	71329997	HQEPUKAZJFLSLJ-UHFFFAOYSA-N	326.418	1.514	30	1	EDEF	
N/C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)=N\O	40953018	OHKKNUFVKFSRIU-UHFFFAOYSA-N	342.378	1.495	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H]2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238755298	WQSKQAGFKWDTCU-BWYWLXIZSA-N	348.395	1.426	30	1	EDEF	biogenic
C[C@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103132392	JCMAQRDEDUNHPP-BYBXHSJNSA-N	327.336	1.805	30	1	EDEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(OC)n1	103195228	UTFPVCDHWPNYQE-CAPFRKAQSA-N	329.356	1.766	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](O)[C@@H](O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356498228	NAJAPJJKLLFJJT-WTZNDIHRSA-N	348.439	1.246	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356617730	OLSLELPNBFYALP-AEUPCBDLSA-N	346.423	1.454	30	1	EDEF	
CCC/C=C/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O	31169335	JFPPAMKYTXBMED-QCHQCDEVSA-N	348.395	1.690	30	1	EDEF	
C=C1[C@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@]2(C)C[C@H](O)C[C@@]14OC2=O	100774684	LFUHRHARIGPIGN-ZMRPAOEYSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
C/C(=N\C(=N\c1ccccc1)N1CCOCC1)N1CCN(C)CC1	53093623	HGFMOEUAUKXMBH-LJKMZTSUSA-N	329.448	1.672	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)[C@@H]2C[C@@H]2C1=O	27517302	MKTQQSFOHCYVKM-BAESOJJISA-N	341.367	1.569	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CCC(=C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]12C	31166108	OMORBYPKHRIIQY-GTPBXFKWSA-N	348.395	1.282	30	1	EDEF	biogenic
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(OC)c(O)cc42)C3=CC1=O	15216556	GSNZKNRMDZYEAI-LIRRHRJNSA-N	327.380	1.938	30	1	EDEF	biogenic
C#CCOc1cc(-n2nnc3c(c(C)nn3C)c2=O)c(F)cc1Cl	98082346	COFSPOGYPWBBDO-UHFFFAOYSA-N	347.737	1.627	30	1	EDEF	
C=C1C[C@](Cn2ccc(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O	5600874	DHBWPEHCYQTOKO-INIZCTEOSA-N	332.743	1.589	30	1	EDEF	
CC1(C)CC(=O)C=C(C(=O)NCc2cccnc2-n2ccnc2)O1	15077893	SEMPWWNKQGDUAB-UHFFFAOYSA-N	326.356	1.535	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)[C@@H]2[C@@H]3O[C@]4(C)C[C@H]5OC(=O)[C@@H]([C@H]2C1)[C@H]5[C@H]4C3=O	101546826	PYPSGVNKYAOLQT-FHCMOIBZSA-N	330.380	1.692	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356322697	ZHUFJGRQVHLFRM-CYVVVGEMSA-N	346.379	1.641	30	1	EDEF	
N#Cc1ccc(/N=c2\c(O)c(O)\c2=N/[C@@H](CO)c2ccccc2)cc1	28223115	IXYUTFZQOLQHRA-YHCGAXMGSA-N	333.347	1.712	30	1	EDEF	
COC1=C(OC)[C@]23CCc4cc5c(cc4[C@]2(CCN3)CC1=O)OCO5	13434494	XBNNNJCQGLEOHF-RBUKOAKNSA-N	343.379	1.809	30	1	EDEF	biogenic
Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NCCS)cc1	5889105	NWUYDTGYTUQMDG-CYBMUJFWSA-N	328.459	1.194	30	1	EDEF	in-vivo
Cc1ccccc1Nc1c(NCCCCCC(=O)NO)c(=O)c1=O	1857768856	XGBOWIROMUNZJG-UHFFFAOYSA-N	331.372	1.812	30	1	EDEF	
CCCCCC=CC1=CC(=O)[C@H](O)[C@](O)(CC=C(C)C(=O)O)[C@H]1O	2356323434	KUKDHFMUSAZTFT-BQFCYCMXSA-N	338.400	1.506	30	1	EDEF	
C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)CCC[C@H]2O)cc1O	101488747	PFHRBIGZAKTEQP-RTDOEKMRSA-N	347.411	1.751	30	1	EDEF	
CC(C)n1cnc2c(N=C(N)N)nc(NCCCCCCO)nc21	95592271	HWHOHSMCVZSDRM-UHFFFAOYSA-N	334.428	1.277	30	1	EDEF	
C=C1OC(=O)[C@@]2([C@H](O)[C@@H](O)C=C[C@H]2C=C[C@H](C)C[C@H](C)CC)[C@H]1O	2356532048	FCZKZHGNJNETSF-OAQIIJMISA-N	336.428	1.941	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=C[C@H]2C[C@@](C)(C(=O)O2)[C@H]1[C@H]3C(=O)O	2356597985	BBUUSKRDUVMSSS-RAWKMURZSA-N	330.380	1.912	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	2356765533	YJIQJJBRDGOEGA-KMDJPKIZSA-N	346.423	1.771	30	1	EDEF	
COc1cc(/C=C/c2nc3nc(C#N)c(C#N)nc3[nH]2)cc(O)c1O	587784777	DCHIHGJJBWESDK-NSCUHMNNSA-N	334.295	1.686	30	1	EDEF	
C=C1OC(=O)C2=C1O[C@H]1[C@@H](C)[C@@](C)(C2=O)[C@@H]2CCCC[C@@]2(O)[C@@H]1O	14765226	VSUPSZGXABDKGD-XOAGZRPRSA-N	334.368	1.217	30	1	EDEF	
O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc2ccccc2c1	73296052	FEUGLHVWLKFXEV-ZDUSSCGKSA-N	338.410	1.409	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cc(C(N)=O)nc(C(N)=O)c1	587905135	MJOKBJFQMLEDIB-UHFFFAOYSA-N	329.743	1.341	30	1	EDEF	
O=C[C@]12CC=C3O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]3[C@H]1C(=O)C=CC2=O	5566785	WYQFWTFOBXWRLO-ZKXLYKBJSA-N	344.363	1.832	30	1	EDEF	
COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@H]2c1ccc(C#N)cc1	73168968	SNJLVOCGMPKNAZ-KRWDZBQOSA-N	343.408	1.718	30	1	EDEF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(Cl)nc(C#N)c2[nH]1	587202608	DZOOTOFKCHJVCY-SECBINFHSA-N	348.794	1.562	30	1	EDEF	
COc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1	4238441	SRUTYLPEUAMYGF-UHFFFAOYSA-N	325.303	1.915	30	1	EDEF	
CN1[C@H](Cn2cccn2)C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21	96064432	XSFWGOTYJCWDGS-QYZOEREBSA-N	349.438	1.990	30	1	EDEF	
N#CCC(=O)NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772626670	RMZLFUAGRLFMLJ-HAQNSBGRSA-N	337.387	1.909	30	1	EDEF	
CCCCN/C(N)=N\c1nc(-c2cccc(CNC(C)=O)n2)co1	3943840	XEDQONOUKYHEFP-UHFFFAOYSA-N	330.392	1.709	30	1	EDEF	
O=C1/C(=N\c2ccccc2)C=C(O)c2noc(N(CCO)CCO)c21	26964800	POSUSSMFMVVWMJ-PDGQHHTCSA-N	343.339	1.334	30	1	EDEF	
N#CCNC(=O)[C@@H](Cc1ccco1)NC(=O)OCc1ccccc1	82065677	ZYCBSSYEOQWOGZ-OAHLLOKOSA-N	327.340	1.757	30	1	EDEF	
C=C1CS[C@H]([C@@H](C=O)NC(=O)Cc2ccccc2)N=C1C(=O)O	95920612	ISCTZDPSWLBTMN-IUODEOHRSA-N	332.381	1.068	30	1	EDEF	in-vitro
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C(C)C)cc1	13585958	KTMMYBDZBIJPLY-AWEZNQCLSA-N	325.386	1.392	30	1	EDEF	
CC[C@H]1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)NC)C1	72124748	SNHKXOAXJXJUQK-JTQLQIEISA-N	328.825	1.932	30	1	EDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(O)cc3)c2c1	96282702	JAOMIQIQBBRLQX-UHFFFAOYSA-N	330.303	1.756	30	1	EDEF	in-vitro
Cc1ncnc(N2CCn3c(C)cnc3C2)c1C#Cc1ccc(N)nc1	149439273	NLACYKFDBVEXQD-UHFFFAOYSA-N	345.410	1.687	30	1	EDEF	
CS(=O)(=O)OCCCCCCCCCn1cc(CCCO)nn1	473134960	DNIIANIYNLXRIA-UHFFFAOYSA-N	347.481	1.910	30	1	EDEF	
C#CCNCc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@@H]2[C@H]6[C@@H]5[C@@H]32)cc1	1857585404	SLRQRSNVMWWBMB-JTMMZTPDSA-N	332.447	1.670	30	1	EDEF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC[C@@H]1CO1	28010660	WQHJTGZAXBSIPK-NSHDSACASA-N	332.360	1.027	30	1	EDEF	
CCOC(=O)NC(=O)/C(=C\Nc1ccc(NC(C)=O)cc1)C(C)=O	104693805	GQAHULRVCIYCAF-ZROIWOOFSA-N	333.344	1.803	30	1	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@@H](O)CC3)C(=O)C=C(OC)C2=O	29340323	WRONRQMLFZDMKN-VIFPVBQESA-N	334.328	1.081	30	1	EDEF	
CC=C(Br)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O	2356722845	RKJJPBKKHSHSSQ-IIMNLJJBSA-N	327.174	1.867	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]21	238764070	CXDFJLQIPUJSIX-KNQIMWGOSA-N	348.395	1.593	30	1	EDEF	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	95099433	QKJHMSVYYFCUJP-FPRUZAOXSA-N	342.439	1.529	30	1	EDEF	biogenic,in-vitro
CN(C)CCN1C(=O)CC[C@@H]2[C@@H]1CCN2C(=O)c1ccc(C#N)cc1	299842184	KXDYXLFVDIJXBA-SJORKVTESA-N	340.427	1.325	30	1	EDEF	
C/C(=N\C[C@H]1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O	169688363	IWJKBIXRIYUIMP-VBEHJTROSA-N	329.356	1.219	30	1	EDEF	
CC=C(C)C(=O)OC[C@@H]1C2=C(C=CN1C=O)C(=O)C(C)=C(OC)C2=O	2356458942	VRZJVUPPQWDFAC-CYBMUJFWSA-N	345.351	1.219	30	1	EDEF	
CC[C@H](C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(C)=O)[C@H]1C(C)C	2356558280	RZTGUKIUZAJSPI-TXKWRHDYSA-N	326.389	1.650	30	1	EDEF	
CCN(CC)CN1C(=O)/C(=N/NC(N)=S)c2cc(Cl)ccc21	98084674	ZWJLEHOINLYTTP-SFQUDFHCSA-N	339.852	1.523	30	1	EDEF	
N#Cc1nc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2nc1C#N	587052393	RLOUVNBXIKXLMM-SECBINFHSA-N	339.746	1.698	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/CCOC2=O	169317895	MYNRXHHRHQIJLU-UOGNNULZSA-N	348.351	1.212	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@@]4(COC(=O)[C@@]3(C2)[C@@H]1O)C(=O)C=C(C(C)C)[C@@H]4CO	2356600008	VSWGSHJMJQTIQH-DDKHDICCSA-N	346.423	1.637	30	1	EDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2	82204883	IVEVKLATQCXHKG-UHFFFAOYSA-N	344.346	1.138	30	1	EDEF	
C[C@H](O)[C@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	195516253	LUUVKBNRGZNGPZ-SZRPMSIBSA-N	342.399	1.655	30	1	EDEF	
C[C@@]1(CCCCC#N)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963221931	YBOBRGDVLIHLHP-SUNYJGFJSA-N	341.415	1.467	30	1	EDEF	
CCCCCCCNC(=O)[C@@H](C)CNC(=O)[C@H](O)C(C)(C)CO	1857604169	MHFUESOIBOIIMJ-KBPBESRZSA-N	330.469	1.205	30	1	EDEF	
COC12C[C@H]3C[C@@H](CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2	101165320	ZSZKSPSDCGAOGK-MNGGJHDRSA-N	335.423	1.776	30	1	EDEF	
C[C@H](CS)C(=O)N1C[C@@H]([S@@](=O)c2ccccc2)C[C@H]1C(=O)O	40640878	BIGCUYGNFKDTJS-SLPVVQGKSA-N	341.454	1.414	30	1	EDEF	
C[C@@H]1CO[C@@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362759	MVPDATBKVYTOSO-TYFHEEPYSA-N	348.374	1.255	30	1	EDEF	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cccnc2)C1=O	1857606091	YZRWEXVUGCIGMS-GOSISDBHSA-N	334.335	1.603	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(C[C@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783250	ZRNQDBNUGCCKBO-FECKTAFHSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C#CCN(CC(=C)F)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	29046769	IWUJCJJESBVFNA-HNAYVOBHSA-N	344.386	1.619	30	1	EDEF	
O=C(/C=C/c1ccc(O)cc1)N[C@H](Cc1ccccc1)C(=O)NO	95592826	PZDNXLJHIZFSJS-YCABEKBOSA-N	326.352	1.638	30	1	EDEF	
C[C@]1(CCCCC#N)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963221914	YBOBRGDVLIHLHP-DEYYWGMASA-N	341.415	1.467	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\O)CC[C@]3(O)[C@H]1C5	1772593014	HYVXNBHEYCFIRR-UOWPSTIUSA-N	342.395	1.563	30	1	EDEF	
CC(=O)Nc1cc(NC(C)=O)c2c(c1)[C@](CC#N)(OC(C)=O)C(=O)N2	1772637043	RMLLBRMRRXMZFW-INIZCTEOSA-N	344.327	1.228	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@@](C)(CO)[C@H]1CO)COC3=O	15111380	IESLWBVKXPGPQJ-UGCNJCKESA-N	348.439	1.862	30	1	EDEF	biogenic,in-vitro
N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	103147772	WWUYEWKLTGHAGR-UHFFFAOYSA-N	346.755	1.945	30	1	EDEF	
O=C(NO)c1cn(Cc2cc(O)cc(O)c2)c2ccccc2c1=O	1911570924	WNQVGQLBNIPINC-UHFFFAOYSA-N	326.308	1.580	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@@H](OC(=O)[C@@]3(C)OC(=O)C(C)C)[C@H]12	139756763	ROKRHVKLNJJOMS-NRLVLPFVSA-N	348.395	1.712	30	1	EDEF	
Cc1c(O)ccc2c1[C@@](CO)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963465227	AEHOOEHOBOZVGI-HNAYVOBHSA-N	338.363	1.407	30	1	EDEF	
O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3cccnc32)cc1)NO	169343732	LHSZNUXRNPHGKP-VMPITWQZSA-N	345.380	1.352	30	1	EDEF	
CC(=O)OC1=C[C@@]2(OC(C)=O)CC(C)(C)[C@H]1[C@@H]1C(=O)C=CC(=O)[C@@H]12	105474518	HGLNSMLFIIDKCZ-KYHPRHEASA-N	332.352	1.735	30	1	EDEF	
COc1cccc2c1C(=O)C1=C(C[C@H](Cc3nnn[nH]3)O[C@@H]1C)C2=O	103236796	LUSARUKJTCRCLR-RKDXNWHRSA-N	340.339	1.304	30	1	EDEF	
CCc1c(OC)cc2c(c1O)C(=O)C1=C(C[C@@](C)(O)[C@H](O)C1)C2=O	2356413793	BAJJMRGKKYSMIS-FZKQIMNGSA-N	332.352	1.545	30	1	EDEF	
CO[C@H](c1ccc(O)c(O)c1)[C@H](O)CC#Cc1ccc(O)c(O)c1	238759018	DYKKXZMQHYIHJW-CRAIPNDOSA-N	330.336	1.999	30	1	EDEF	
CC(C)C1=C2C3=CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1=O	238757168	BACAPWYIFVJCTR-DABHTEOTSA-N	348.439	1.270	30	1	EDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)C(=O)NC[C@@H]2C#N	587797249	RKDPDRIFMVJFSB-UKXBGOPOSA-N	338.180	1.587	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@@H](O)C/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]21	14808899	PFYGZFNFCAIMPK-SHCXBVGNSA-N	348.395	1.592	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778354	RLZBXKKKLIYURW-RPMBVWQUSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CC(=O)Nc1cccc(C#Cc2cc(C(N)=O)c(NC(N)=O)s2)c1	28524439	HEGHXFQNUDFZAU-UHFFFAOYSA-N	342.380	1.696	30	1	EDEF	
C#CC=CCCCCC=CC#CC#C[C@@H](O)CCC#CC#C[C@@H](O)CO	2356732807	YNMSRNKEPGAFHQ-DHIUTWEWSA-N	348.442	1.800	30	1	EDEF	
COC1=CC(=O)C([C@@H]2COc3c(ccc(O)c3OC)C2)=C(OC)C1=O	85996078	XILNSYAFHPDWTJ-JTQLQIEISA-N	346.335	1.535	30	1	EDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	254136856	BUIOBTSUIYLOKG-XCOUUTBGSA-N	348.395	1.831	30	1	EDEF	
C=C[C@@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@@]1(OC)C(OC)=CC2=O	2356462506	UVODXVDWVWOACM-VQTKTOELSA-N	332.352	1.760	30	1	EDEF	
CCOC(=O)C1=C(N)Oc2ccc(C)cc2[C@H]1[C@H](C#N)C(=O)OCC	29464656	TUBRNFIFFYPWSN-JSGCOSHPSA-N	344.367	1.907	30	1	EDEF	
CN(O)C(=O)c1nn(C)c2c1CCc1cnc(NC3CCCC3)nc1-2	45371964	GMMJFFFHKSLXFV-UHFFFAOYSA-N	342.403	1.791	30	1	EDEF	
C=C1[C@@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@@H](O)C3=O)[C@H](O)[C@@H](O)[C@@H]12	238760164	RNTOXPVPCAYUEU-YMHFEUSGSA-N	346.423	1.166	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@]1(O)OC[C@]4(CCCC(C)(C)[C@H]4C[C@H]2O)[C@H]31	2356381454	NDYPVJHBSKUXPP-BZVUECANSA-N	348.439	1.405	30	1	EDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](N2CCOCC2)[C@@H]1O	29135589	IOIBZYVYMUNJAS-KSSFIOAISA-N	343.379	1.190	30	1	EDEF	
N#CCCCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	72174851	FWDJNMAQDGMHMB-OAHLLOKOSA-N	327.340	1.737	30	1	EDEF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(C#N)c(C#N)cc2[nH]1	587204332	PWLNNWQKALVOMO-AWEZNQCLSA-N	338.371	1.385	30	1	EDEF	
NCc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587889787	YGNMNDCUOQGGQU-UHFFFAOYSA-N	349.221	1.953	30	1	EDEF	
CC[C@@]1([C@@H]2C(=O)C=C(C)OC2=O)NCCc2nc3ccccn3c21	962981045	DCMNARPTGOUACK-QAPCUYQASA-N	325.368	1.731	30	1	EDEF	
C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@H]1C(=O)O	34114111	GUCVFMVKCYXYNT-USZNOCQGSA-N	328.434	1.055	30	1	EDEF	
COC1=C(OC)C(=O)C(C(=O)NCCc2ccccc2)=C(C)C1=O	43462890	MFYBVSKRSFSIPR-UHFFFAOYSA-N	329.352	1.318	30	1	EDEF	
C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)c2cc(C)n(C)n2)cc1	61926754	WVTIWNLMWUKRNY-LJQANCHMSA-N	336.395	1.953	30	3	EDEF	
NC(=O)/N=C(/NCCCCc1ccccc1)NCCCc1c[nH]cn1	49014719	BIXSTJUYDSCGLQ-UHFFFAOYSA-N	342.447	1.979	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	230080810	VSDJZJDZDIIVFU-MHHOOGOHSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
COc1ccccc1N1CCN(N/C=C2/C=CC(=O)C(O)=C2)CC1	13126717	BDXFXOFGPBAAKM-YPKPFQOOSA-N	327.384	1.787	30	3	EDEF	
C=CCn1c2nc(-c3cc(OC)no3)nc-2c2n(c1=O)C[C@@H](CC)N2	169724902	IDBPDHSANMJTDV-SECBINFHSA-N	342.359	1.598	30	1	EDEF	
COc1ccc2[nH]c(=O)c([C@H]3NC(=O)NC4=C3C(=O)CCC4)cc2c1	103288463	NUDBOMVGQPLJJI-MRXNPFEDSA-N	339.351	1.898	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(CO)=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@@]21C	2356467029	ACBNGGPMOZZTFC-XWESNNAXSA-N	348.395	1.427	30	1	EDEF	
CC(=O)O[C@@H]1[C@H](C=C(C)C=CC2CC2)N2CC[C@@H]3O[C@@H]3[C@@H]2[C@]1(C)O	2356503942	ZGFHSFDJAGCGDH-ZUQJMZMUSA-N	333.428	1.806	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]42CC[C@H](O)[C@]1(C)C(=O)O2	2356783315	LFLLPNOJQRBWAP-DWCNISBDSA-N	330.380	1.746	30	1	EDEF	
N/C(=N\C(=O)CCc1c[nH]c2ccccc12)NCCCc1c[nH]cn1	40914232	UZGNSWKIWQZYQQ-UHFFFAOYSA-N	338.415	1.887	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@@H]1C[C@@H]1O[C@H]4O[C@@H]5CCC(C)(C)[C@H]([C@@H](O)C2=O)[C@]45[C@@H]13	238764171	TWEWFWCJRZCZMF-AGVMXQLBSA-N	346.423	1.420	30	1	EDEF	
CCN(CC)c1nc(NCCCCN=C(N)N)c2ccccc2n1	27092798	JRBZPIFTBMMXAQ-UHFFFAOYSA-N	329.452	1.942	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@H]3C[C@@H]4C[C@@H]3[C@@H]3O[C@H]34)nc2n(CCC)c1=O	117212883	OQCJPFYWFGUHIN-GRLWGSQLSA-N	344.415	1.597	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356629375	BUIOBTSUIYLOKG-GTPBXFKWSA-N	348.395	1.831	30	1	EDEF	
COC[C@@H]1OC(=O)C[C@@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@H]34)[C@]21C	2356719563	BMUNRNSPTWTXMH-FQPWOJEVSA-N	348.395	1.200	30	1	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@]23CCCC[C@@H]2[C@]1(C#N)C(=O)N3	195514839	UXSIPYYTPPHKCY-RGCFKVTRSA-N	331.379	1.891	30	1	EDEF	
CC[C@@H](C)N(CCC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	95559894	AWKUOTDWYFOHIT-LLVKDONJSA-N	330.406	1.380	30	1	EDEF	
C=CS(=O)(=O)N[C@H]1CCCN(C(=O)Cc2cccc(C#N)c2)C1	621485766	KOLWUNJYSAEQCH-HNNXBMFYSA-N	333.413	1.155	30	1	EDEF	
NC(=O)OCc1c2c(n3c1[C@@H]1C[C@@H]1C3)C(=O)C=C(N1CCCC1)C2=O	18575	KBHMHYRFYKBMIG-NXEZZACHSA-N	341.367	1.559	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@H](CO)NC1=O	2356728159	ALXJKUQKWHRWQQ-CABCVRRESA-N	341.411	1.150	30	1	EDEF	
N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2)C1=O	43012495	VOOHSYRUBQGEKK-MRXNPFEDSA-N	341.415	1.033	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O	238749844	WEFYIZVCXZIOCJ-MUVCAKDWSA-N	336.472	1.860	30	1	EDEF	
N#Cc1ccc(OCc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cc1	587189917	GKDGZXCZXSGGJU-UHFFFAOYSA-N	328.353	1.661	30	1	EDEF	
N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OCCCCO	103254736	LEVILMOHBHMMQJ-UHFFFAOYSA-N	334.763	1.695	30	1	EDEF	
CCO[P@](=O)(c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NO	28013289	MDDQQIMYYBMNMU-MCMMXHMISA-N	328.305	1.520	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	2356506637	HTVSBZVXKQZZQX-ZVWKCAGCSA-N	346.379	1.346	30	1	EDEF	
CC(=O)OC1=C(O)C(=O)c2c(OC(C)=O)ccc(OC(C)=O)c2C1=O	4023751	MCWJEWIVHQGAON-UHFFFAOYSA-N	348.263	1.249	30	1	EDEF	biogenic
CCn1c(COc2cccc(C#N)c2)nc(N2CCNCC2)cc1=O	45290438	FOTDUKSSOMBIPP-UHFFFAOYSA-N	339.399	1.123	30	1	EDEF	
COC(=O)C[C@@]1(O)C=CC(=O)C[C@H]1NC(=O)C=Cc1ccccc1	2356417283	WTPJVIGCNHPGKJ-QAPCUYQASA-N	329.352	1.008	30	1	EDEF	
CC(C)/N=C(/NC#N)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	27996605	HDSGGODQOVEPBS-CABCVRRESA-N	327.388	1.556	30	1	EDEF	
COC1=C(OC)C(=O)C([C@H]2COc3c(ccc(O)c3OC)C2)=CC1=O	59729520	PMGNYGMMSWPZPE-SNVBAGLBSA-N	346.335	1.535	30	1	EDEF	
NC(=O)c1cc[n+](CCCCCCC[n+]2ccc(/C=N/O)cc2)cc1	28572753	XAVZPMKTKXYGJE-UHFFFAOYSA-P	342.443	1.819	30	1	EDEF	
C[C@H](O)[C@@H](O)[C@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	5734782	LUUVKBNRGZNGPZ-LFSDHIRCSA-N	342.399	1.655	30	1	EDEF	
CC(=O)NC(=O)/N=C1\NCCC(=O)N1CCc1c[nH]c2ccccc12	1639349	AVOMXQDNKGJRNJ-UHFFFAOYSA-N	341.371	1.144	30	1	EDEF	
C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccccc2)c(=O)c1=O	1857767206	WIUZYALIHRMPJJ-LLVKDONJSA-N	331.372	1.892	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356396929	ALWQOVLJKBURDP-IGHKAERGSA-N	348.439	1.246	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781410	UPCTWJNMQCQZPT-YLSSHGGHSA-N	346.379	1.029	30	1	EDEF	endogenous,in-man
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C=O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2356726607	YEZQBXWOKOGXBM-NPIBYDKASA-N	346.379	1.459	30	1	EDEF	
C[C@]1(O)C[C@H](O)c2cc[n+]([C@@H](Cc3ccc(O)cc3)C(=O)O)cc21	95911207	XWVHYTSJHJCZJM-BQFCYCMXSA-O	330.360	1.193	30	1	EDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N(C(=O)CN(C)C)[C@H]2C#N)cc1	95897707	GXBWYSDLQYMOLG-NSHGMRRFSA-N	339.439	1.435	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](OC(=O)C(=C)CO)[C@@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238780107	FURNAFANILBDGW-MUAMBBPCSA-N	348.395	1.448	30	1	EDEF	
CN(C)S(=O)(=O)c1ccc2nc(-c3cnc(C#N)s3)[nH]c2c1	587021184	GEHTUQYVWLUSTR-UHFFFAOYSA-N	333.398	1.808	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	2356400351	XJWKDMIRNBQMEZ-JPQSALSDSA-N	346.379	1.027	30	1	EDEF	
O=c1c2cccc(/C=N\NC3=NCCN3)c2oc2cc(O)cc(O)c12	40430757	BQVNIUVUHUPSIQ-ZBKNUEDVSA-N	338.323	1.240	30	1	EDEF	
COc1cc(C#CC#CC2CC2)ccc1N1C[C@@H](C(=O)NO)OC1=O	653825376	CIJBEWGYIWQQOE-INIZCTEOSA-N	340.335	1.291	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@@H]2O	15165431	OFFWLZVJUHOBDO-HNRSVROZSA-N	348.395	1.651	30	1	EDEF	
NS(=O)(=O)c1ccc(NC(=O)/C(Cc2ccc(O)cc2)=N/O)cc1	1857591304	QMMJSZNDYYVMMB-NBVRZTHBSA-N	349.368	1.051	30	1	EDEF	
CCCCCCCNC(=O)[C@H](C)CNC(=O)[C@H](O)C(C)(C)CO	1857604170	MHFUESOIBOIIMJ-KGLIPLIRSA-N	330.469	1.205	30	1	EDEF	
CN(C)c1cccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1=O	27556721	ZDMBTRZENAURBU-SJORKVTESA-N	339.395	1.907	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@]4(C)[C@@H](O)[C@H](C=C[C@H]1O)[C@@]3(C[C@H]4C)OC2=O	2356549632	CDXKGPDOCVNEGD-KWERUIJDSA-N	348.395	1.258	30	1	EDEF	
CCCCCCCC1=CC2=CC(=O)O[C@H]2[C@](C)(O)[C@]1(O)C(=O)OC	85897811	ISIUIMTUNVCMGZ-BPQIPLTHSA-N	338.400	1.794	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CNC[C@H]34)cc2)cc1	95795051	OUKAGPBTRJAGIF-GGPKGHCWSA-N	333.391	1.484	30	1	EDEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1	13472378	ALUHGPANWKZMAA-OAHLLOKOSA-N	332.381	1.308	30	1	EDEF	
C=C1CC[C@H]2C(CO)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C=CC1=CCOC1=O	2356389509	XVAJNWMIEHRSHM-YWTNHNAXSA-N	348.439	1.740	30	1	EDEF	
CC(=O)/C(=N/Nc1ccc2c(=O)cc(C)oc2c1)N1CCOCC1	103005572	PMWLGCUASDGKIH-ZPHPHTNESA-N	329.356	1.748	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	62235942	VFOHPKBOIYTDJT-SXFUPWJQSA-N	348.395	1.107	30	1	EDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C\[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	5492453	DUQSSEQKLJQACA-SMPAOXSRSA-N	348.395	1.878	30	1	EDEF	biogenic,in-vitro
COC1=CC=C/C(=C\NCCCN/C=C2\C=CC=C(OC)C2=O)C1=O	103989032	SWFPUENXLOVPMV-QUMQEAAQSA-N	342.395	1.662	30	3	EDEF	
CC#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	66104243	HQVAEYCTAKXCNB-GOSISDBHSA-N	347.422	1.462	30	1	EDEF	
CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccc(C#N)cc1	27902314	FQFGKIHUBHUTIU-UHFFFAOYSA-N	341.348	1.885	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95871523	GPCXUSSJOICDSP-CMKODMSKSA-N	340.423	1.212	30	1	EDEF	
N#CCC(=O)N1CCCC[C@@]12CCN(c1ncnc3nc[nH]c13)C2	169699034	FGNASEKGKPCKCJ-INIZCTEOSA-N	325.376	1.228	30	1	EDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O	34865844	YEBKYXHNDLEMKJ-CQSZACIVSA-N	327.363	1.230	30	1	EDEF	
O/N=C/c1ccc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)c1	40949851	NOQXKOJXGDHBNU-XHQRYOPUSA-P	348.406	1.974	30	1	EDEF	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C\c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2[C@H]2C[C@@H]21	169692351	VKYNYPBNPCWUIW-ATRSIZKSSA-N	327.296	1.575	30	1	EDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	263601822	LOILTCBRRAVDAF-UBZAJHSUSA-N	348.395	1.870	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@H]2C[C@H]2C1=O	3799227	MKTQQSFOHCYVKM-DRABBMOASA-N	341.367	1.569	30	1	EDEF	
N#C/C(=N\Nc1ccc(I)cc1)c1nnn[nH]1	103274094	DLEVDTXBGKZELR-MDWZMJQESA-N	339.100	1.144	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	2356514596	IZLFTLDLFQILLE-AJQRPWHPSA-N	346.379	1.027	30	1	EDEF	
N#C[C@@H]1[C@H](O)CCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969289	FKJBQRCKTBINOO-NWANDNLSSA-N	325.372	1.951	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)[C@H](O)C[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238765343	BCGZTGLPBABUTF-DNDMEHIYSA-N	348.395	1.280	30	1	EDEF	
CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1N[C@H](C)[C@@H](C)NC1=O	618014252	KZHQJWOWLAUXID-XJKCOSOUSA-N	328.416	1.162	30	1	EDEF	
CC(C)(C)NC(=O)[C@@]1(C)CCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	1772579885	SUASAELTWQWYNI-INQNZLQJSA-N	336.348	1.818	30	1	EDEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O	13656288	XJUOUNHICMQCLR-GOSISDBHSA-N	345.351	1.197	30	3	EDEF	
Cc1cc2cc(C#N)c(N3CCN(S(C)(=O)=O)CC3)nc2cc1C	1360218	WXRJULKHPXQTMY-UHFFFAOYSA-N	344.440	1.805	30	3	EDEF	
CC(=O)Nc1ccc(-c2ccc(/C=N/N3C(=O)N=C(O)[C@H]3O)o2)cc1	1845257	JZOPHUCDTLXNJP-LJZSXMKHSA-N	342.311	1.949	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](CC[C@@H]1[C@H]2O)[C@H]1O[C@](O)([C@H]3O)[C@@H]2[C@@H]1CCCC2(C)C	2356408078	UEQOEZRCEAJDNA-RFCDRVMYSA-N	348.439	1.403	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)COC)C=C1C	2356308101	QKYLEAVOXXVQOP-BBWFWOEESA-N	334.460	1.743	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@]21O	2356457248	JEPURWWNJXDOIJ-GVYRHCHYSA-N	348.395	1.975	30	1	EDEF	
Cc1cccc(/C(=N\O)[C@@H](O)CN2CCN(c3ccccn3)CC2)c1	36475919	ICPYNMWGXFFVKR-JLUOLNIDSA-N	340.427	1.751	30	1	EDEF	
C=CC[N@@+]1(C)CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	254132486	PCSQOABIHJXZMR-XTSANDPQSA-O	342.415	1.446	30	1	EDEF	
CCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	5501546	IICCKIWFUIOTEJ-VIFPVBQESA-N	331.328	1.070	30	1	EDEF	
NC1=Nn2c(C(F)(F)F)cc(=O)nc2/C1=N/Nc1cccc(F)c1	103864243	IPRACWUUWWVCQV-UFFVCSGVSA-N	340.240	1.351	30	3	EDEF	
O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](C(=O)NO)c1ccccc1	72179548	QIQRMEXUHIWNBG-DYLHUKMJSA-N	328.324	1.474	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@H]3[C@@H]1CC(=O)[C@@H]2[C@H]3C(C)=O	136783027	ASARKQYWKHIYKN-CSYMGLHJSA-N	330.380	1.740	30	1	EDEF	
CC1=C2C[C@H]3O[C@@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2CC1	96910781	YTEQEZMTBTWMRR-SGVCOHRXSA-N	333.428	1.764	30	1	EDEF	
CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1	587890841	WRBGVTJGABZZCX-UHFFFAOYSA-N	349.221	2.536	30	1	EDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@H](O)C[C@]23CNC(=O)[C@H]2CC[C@@H]13	135615897	HCJBRDGQJWYNLD-BQXAKZCVSA-N	327.424	1.991	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@H]3O[C@@]3(C)[C@@H]21	2356426521	CRZKNXZRUVOWKC-VCVSGOBLSA-N	348.395	1.520	30	1	EDEF	
COC[C@@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC	26994665	LKJTVQKBTDLKER-HNNXBMFYSA-O	328.454	1.933	30	1	EDEF	
COC1=C(Br)[C@@H]2O[C@]2(CC(N)=O)C=C1Br	2356802880	WMVNVZRAZRSMDQ-IUCAKERBSA-N	338.983	1.545	30	1	EDEF	
O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](Cc1ccccc1)C(=O)NO	72178753	VOODIHXYCJVUOE-RCQQVGEISA-N	342.351	1.344	30	1	EDEF	
C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(O)C[C@@H]1C(=O)N[C@H](C)C(=O)N12	2356323500	LNQGVLLVNIPEPY-WKGKGZNRSA-N	341.411	1.327	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365921	VSDJZJDZDIIVFU-HOTHXFOKSA-N	348.395	1.251	30	1	EDEF	in-man
N#Cc1ccc(N2C[C@H]3OCC(=O)N(Cc4ccccc4)[C@@H]3C2)nc1	2356286492	ZFXGXMYSYUUOTL-IAGOWNOFSA-N	334.379	1.569	30	1	EDEF	
O=C(NO)c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1cccnc1)CC2	113840909	JVDSMGMSUIORPJ-AWEZNQCLSA-N	347.396	1.036	30	1	EDEF	
C=C(OC)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356484061	HYZOEVOCGUMGAG-NYXISSTPSA-N	346.379	1.669	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2356514604	IZLFTLDLFQILLE-OUQOLSPNSA-N	346.379	1.027	30	1	EDEF	
C=C(C)C(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C1	2356738037	SVMXSRCNQMBQQS-HLTONANMSA-N	348.395	1.832	30	1	EDEF	
O=C1CNC[C@H]2[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H](CO)N12	95797051	XPSHGEXNPFHUTP-ZVDOUQERSA-N	338.451	1.877	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C=C[C@@](O)(O2)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	238755753	RLZCMPYLILLRSS-QDHYIOMWSA-N	346.379	1.956	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897581	YNWIYNATIPUZCY-IXDOHACOSA-N	346.383	1.867	30	1	EDEF	
Cc1cc(-n2ncc(=O)[nH]c2=O)ccc1C(=O)c1ccc(C#N)cc1	25963896	ZJYUMURGSZQFMH-UHFFFAOYSA-N	332.319	1.332	30	1	EDEF	
C=C1CC[C@@H]2OC(=O)C(C)=C2[C@@H]2[C@@H]1C1=C(C[C@](C)(O)C1=O)C[C@]2(C)O	13411060	NASFLAYAXDDGGE-KAVUYDSTSA-N	344.407	1.986	30	1	EDEF	biogenic
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898109	LIAUQGYQVCFFMZ-GVDBMIGSSA-N	346.383	1.867	30	1	EDEF	
C#CCNCc1ccc(CN[C@@]23O[C@@H]4[C@H]5[C@@H]2[C@@H]2[C@@H]6C[C@H]([C@@H]4[C@@H]63)[C@@H]52)cc1	1857580608	SLBNGFUQKDAVKH-REGCKXIMSA-N	332.447	1.982	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C=C[C@H]2[C@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O	2356756193	FNEADFUPWHAVTA-AXHXUPNISA-N	346.379	1.322	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(N)=S)=CCC[C@@]1(C)O[C@@H]21	1911574798	FKTGRRSUPMAQPN-JHARMRPFSA-N	335.429	1.561	30	1	EDEF	
C=C1[C@H](O)[C@H]2O[C@@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@@]1(C)[C@@H](O)[C@H](O)[C@]32C	198332492	MADWPRPBKSYFMB-XSBSSNGYSA-N	334.456	1.875	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800277	RAXXBLUAHMNNDW-MKMQNPNCSA-N	330.380	1.912	30	1	EDEF	in-man
Cn1nccc1-c1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1	221910068	QRYREAKHSGSKLT-ZMMAXQRCSA-N	349.438	1.778	30	1	EDEF	
CCCN/C(N)=N/c1nc(-c2cccc(CNC(C)=O)n2)cs1	29251125	JJKOLWQQYPWQHS-UHFFFAOYSA-N	332.433	1.787	30	1	EDEF	
COc1c2c(cc3oc(CO)c(CC=O)c(=O)c13)O[C@H](C(C)(C)O)C2	85594511	STYHNNZTCIBUDE-AWEZNQCLSA-N	348.351	1.110	30	1	EDEF	biogenic,in-vitro
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1	587890881	YKPJLDAZHHZWOT-UHFFFAOYSA-N	336.182	1.471	30	1	EDEF	
CN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1ccccc1[N+](=O)[O-]	28523315	INGDSJDYPBAOEQ-WZZXRLORSA-N	336.329	1.333	30	1	EDEF	
NS(=O)(=O)c1ccc(CC/N=C/c2cccc([N+](=O)[O-])c2)cc1	28968176	LYYSXAMLMLNHBA-GZTJUZNOSA-N	333.369	1.904	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@H](O)C(C)(C)[C@@H]1CO)COC3=O	2356550068	BBTJIIHQEYXNCL-LRPWWDGNSA-N	348.439	1.861	30	1	EDEF	
C=Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	66104246	MDASXAFCDDZWDX-QGZVFWFLSA-N	335.411	1.734	30	1	EDEF	
CCCCCCCC[C@H](O)C=CC1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	2356874852	ZVSANRKMQKUFGR-IXJQEDDXSA-N	326.433	1.446	30	1	EDEF	
Nc1cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc1Cl	49036110	IZCWUTNWQCXAHC-UHFFFAOYSA-N	342.783	1.427	30	1	EDEF	
COCC(=O)N1[C@@H](C#N)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO	95898172	NONDGOMIDWLUNU-LNLFQRSKSA-N	337.379	1.574	30	1	EDEF	
CC(=O)O[C@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(C)=C(N1CC1)C3=O	13558534	PBZPCVHKUQXRLC-LBPRGKRZSA-N	342.351	1.667	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2c(F)cccc21	169349227	UUTIHNKOBSUYFJ-CQSZACIVSA-N	346.289	1.736	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@@]2(C)[C@@H]1[C@@]1(C)CC[C@H]2O1	2356680299	CGEGGYOKRLPPEW-BPTNXNEYSA-N	348.395	1.520	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@@]4(C)N3[C@@]24C=C(O)C1=O	195347233	JHQXILBWKAUJFN-OJLHTHOUSA-N	339.347	1.709	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	169684357	PJPCXOXBOKWIJL-OFMYXISVSA-N	347.455	1.802	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2CC[C@@H]3OC(C)=O)C1=O	28004063	WVBYSOHRORZDFW-JTQLQIEISA-N	348.311	1.001	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356629376	BUIOBTSUIYLOKG-OGTAQYDNSA-N	348.395	1.831	30	1	EDEF	
C[C@@H]1CC[C@@H]2C3=C(C[C@@H](O)[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	2356718335	RNPXALRMZYVFTN-OKSJBJITSA-N	328.364	2.000	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)C=CC(C)(C)[C@H](O)CC[C@]3(C)[C@H]2O)[C@@H]1O	2356818111	DQPFXVZYBRHOPE-KKUCXLAGSA-N	348.439	1.556	30	1	EDEF	
C#CC(=O)N1CCC[C@@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911572233	XIJUKXUEEJTWPU-CYBMUJFWSA-N	338.411	1.920	30	1	EDEF	
CCCCCCC[C@@H](O)/C=C/[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	44416959	XDVNOKOPZHBIMT-RSNDPORUSA-N	325.405	1.055	30	1	EDEF	
CN(O)C(=O)CS[C@H](c1cc(F)cc(F)c1)P(=O)(O)O	1857618127	IEOBWBKWPIZSFL-SNVBAGLBSA-N	327.245	1.722	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H](O)C[C@@H]1O)[C@H]2[C@H]3C(=O)O	100778384	ZGHAVKULRAPSKM-CPJMGTSCSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
O=C(O)CSc1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872320	LVZWTWWLATWDLC-OWOJBTEDSA-P	345.424	1.503	30	1	EDEF	
COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3C=CC(=O)[C@H]3O)c2c1	26172644	ALJIGMAPVVUFPB-NVXWUHKLSA-N	328.320	1.888	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N\CCc2ccc(O)cc2)C[C@H](C(=O)O)N1	30726466	LWXJBFFPVPUUSL-SMRBOUJFSA-N	330.340	1.347	30	1	EDEF	biogenic,in-vitro
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)N3[C@]24C=C(O)C1=O	40393770	JHQXILBWKAUJFN-QOKZHOJBSA-N	339.347	1.709	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@H]2[C@H]3C(=O)O	257426008	GKOVHAGMHIIKFS-YDAASIQUSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/NNC(N)=S)C1=O	13151918	HCJHODBRZJWVLY-CLFYSBASSA-N	345.380	1.212	30	3	EDEF	
O=C(CCCCCCC(=O)N[C@H](Cc1ccccc1)C(=O)O)NO	13475073	ULHQUNKWQUAIGA-CQSZACIVSA-N	336.388	1.645	30	1	EDEF	
O=C(C[C@H]1Sc2ccccc2N(C[C@@H]2CCCCO2)C1=O)NO	29248031	BFCGFXSRRAZSEW-SMDDNHRTSA-N	336.413	1.959	30	1	EDEF	
C=C(CO)C(=O)OCC1=CC[C@H]2C(=C)C(=O)O[C@H]2CC(CO)=CCC1	2356616883	JOUCMZSFDFFLDB-IRXDYDNUSA-N	348.395	1.595	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1ccnc(N2CCCC2)c1)C(=O)NCC#N	82061282	NNONMKASONZVJI-HNNXBMFYSA-N	343.431	1.466	30	1	EDEF	
CC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO	95559698	RIZIZKAXSCVVSY-KRWDZBQOSA-N	328.368	1.818	30	1	EDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1N2C	144841013	YCACAULGRVDENO-VDERGJSUSA-N	339.413	1.559	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2	1772620109	CFQNYMABKIHTOD-RNYITTTKSA-N	346.423	1.181	30	1	EDEF	
C=CC[C@]1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21	205376044	ADMWSBHYYMUDFV-IKLXKRTCSA-N	329.352	1.510	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O	101128485	PXLVZESUZUOWAJ-RYZOWSHUSA-N	348.439	1.405	30	1	EDEF	
CC(=O)N[C@]12C=CC(=O)C=C[C@H]1c1c(cc(O)c(O)c1O)C[C@@H]2C	103186978	WLVIZDWMIUYCQM-GOJSPZCYSA-N	329.352	1.649	30	1	EDEF	
CN=c1nc(N2CC[C@H](NC(=O)Nc3cccc(C#N)c3)C2)cc[nH]1	1857605637	UFJLGHFDFSDJNI-AWEZNQCLSA-N	337.387	1.212	30	1	EDEF	
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@@H]2O[C@@H]32)cc1	2356389985	NCTQHEIGOUNMQS-FZCLSBEQSA-N	330.336	1.281	30	1	EDEF	
O=C1C=C/C(=C2\NNC(=S)N2c2ccc3c(c2)OCCO3)C(O)=C1	100474796	FVQCCWYCCXEOSE-PTNGSMBKSA-N	343.364	1.449	30	3	EDEF	
CC(C)C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O	29475828	BYHAGGRGZOALGO-QJPTWQEYSA-N	330.450	1.159	30	1	EDEF	
C#CC(=O)N1CCC(Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)CC1	1911585209	RRVWOHOZIVWEIW-UHFFFAOYSA-N	338.411	1.920	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800025	BQOOPWCLYXZXSL-RUKLDZNYSA-N	348.395	1.251	30	1	EDEF	in-man
O=C(NCCO)/C(Cc1c[nH]c2ccc(Br)cc12)=N/O	95578128	CKJILXHNJLMXPE-SFQUDFHCSA-N	340.177	1.412	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)O[C@H]2C(=O)[C@@H]4[C@H]13	95588542	PYPSGVNKYAOLQT-IRGFZFOGSA-N	330.380	1.692	30	1	EDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(CO)c3)c2c1	96282701	BIGXMVQLBMYMJO-UHFFFAOYSA-N	344.330	1.543	30	1	EDEF	
CC1=CC([N+](=O)[O-])=C/C(=C\Nn2c(C)nc3ccccc3c2=O)C1=O	13126308	OGEMWQJUYOVMRD-FMIVXFBMSA-N	338.323	1.822	30	3	EDEF	
O=C(CN(Cc1cccc(O)c1F)Cc1cccc(O)c1F)NO	1857755314	JVKHCYOWGLMYFL-UHFFFAOYSA-N	338.310	1.884	30	1	EDEF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C#C[Si](C)(C)C)cc1	195370219	GNKVIXYFUVFNLO-QGZVFWFLSA-N	346.503	1.683	30	1	EDEF	
N#CC1CCN(c2[nH]ncc2NC(=O)c2cnn3cccnc23)CC1	145150121	SDGQVTSJYRDVBO-UHFFFAOYSA-N	336.359	1.445	30	1	EDEF	
CC(=O)O[C@H]1c2occ(C)c2[C@@H]2OC(=O)[C@@]3(CC[C@H]4O[C@]41C)O[C@@H]23	238765511	KYKVYJIXFWNHTF-OASUAYCISA-N	334.324	1.879	30	1	EDEF	
C[C@H]1CC/C(=N/Nc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	100761526	IBDYEIHUMWLPHD-XEVDPLJKSA-N	327.344	1.533	30	1	EDEF	
CC(C)[C@@H](NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1	28467209	VYOKUVBOFVFIRJ-XYJFISCASA-N	342.443	1.732	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	2356765535	YJIQJJBRDGOEGA-WPNSFYRQSA-N	346.423	1.771	30	1	EDEF	
C[C@@]1(CC#N)[C@@H](CO)O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H]1F	1911573495	IDWNUBYMECZIHY-VHQAPHLWSA-N	340.746	1.210	30	1	EDEF	
CCS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC(C)C)cc2)[C@@H]1CO	95897799	PVTCYFKHSMHODC-SQNIBIBYSA-N	346.452	1.696	30	1	EDEF	
C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1	653759967	SNZSZUZAZMJWIW-HODQNMRISA-N	348.395	1.668	30	1	EDEF	
C=CCn1c2nc(-c3cc(OC)no3)nc-2c2n(c1=O)C[C@@H](C)N2	169724900	LLZBIKBRWGKDAP-MRVPVSSYSA-N	328.332	1.208	30	1	EDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](CC(C)=CC(=O)[C@@H](O)CC(=O)C1)[C@@H]2O	2356339167	GXIMRISCJWUCIN-PBZHRCKQSA-N	348.395	1.411	30	1	EDEF	
CCOC(=O)c1ccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)cc1	195523371	GOPGMVOKSJDCJK-ONNFQVAWSA-N	336.152	1.977	30	1	EDEF	
O/N=C/c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	40949855	QSQSJLRVRBHFPY-UHFFFAOYSA-P	348.406	1.974	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)C=C(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356534532	LXINRHXYVUTAMQ-LTIDMASMSA-N	346.379	1.798	30	1	EDEF	
Cc1csc2nc(-c3cccc([N+](=O)[O-])c3)c(/C=N/N=C(N)N)n12	13005175	RWFWMBWLSYLVMD-UBKPWBPPSA-N	343.372	1.887	30	1	EDEF	
NC(=O)OCc1c2c(n3c1[C@H]1C[C@H]1C3)C(=O)C=C(N1CCCC1)C2=O	13905256	KBHMHYRFYKBMIG-UWVGGRQHSA-N	341.367	1.559	30	1	EDEF	
Cn1nc2c(c1Cc1ccc(C(F)(F)F)cc1)C[C@H](N)C(=O)N2O	166325800	OIEJYMFRHARDIG-NSHDSACASA-N	340.305	1.635	30	1	EDEF	
C#CCCCSC[C@H]1CN(Cc2c[nH]c3c(=N)[nH]cnc23)C[C@@H]1O	1857565289	QRFSYYUFBJRRLL-KGLIPLIRSA-N	345.472	1.310	30	1	EDEF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2ccco2)C1	2492942	ZTVANCRMOTUGOH-KGLIPLIRSA-N	333.388	1.709	30	1	EDEF	
CN/C(=C\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1	100784313	ZTVBXGOMFUSPKH-IZZDOVSWSA-N	333.377	1.422	30	1	EDEF	
CCOC(=O)N1CCN(S(=O)(=O)[C@@H]2O[C@H]2c2ccccc2)CC1	26376438	JTSMNJOLVHIKPT-KBPBESRZSA-N	340.401	1.188	30	1	EDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccccc2)cc1	219536260	VWRWVSWQDFLOBL-OAHLLOKOSA-N	341.367	1.046	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2[C@@H](O)[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	238743789	MRBKKNMFILNDIF-UJDJNWPZSA-N	346.379	1.056	30	1	EDEF	
C[C@@H]1N(CCO)C=CC(=O)[C@]12c1ccc(F)cc1C[C@H]1CCCN12	963111782	RFKLTQLQQISJLB-URKNILKWSA-N	330.403	1.821	30	1	EDEF	
C=C(CO)[C@@H]1CC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)OC)O1	2356414681	NNWFNIAYBDEVTF-RDJZCZTQSA-N	336.340	1.310	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@@]3(C)CO3)=CC[C@@H]12	2356700910	LOUNGXZNOZNTTI-FRQCXROJSA-N	348.395	1.835	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1C[C@@H](CC)C=N1	72123543	QGNIIKFYMGOEGK-LBPRGKRZSA-N	338.433	1.677	30	1	EDEF	
COC1=C(OC)C(=O)C([C@@H]2COc3cc(OC)ccc3C2)=CC1=O	44431695	TZBSMGPSVYYXHQ-NSHDSACASA-N	330.336	1.829	30	1	EDEF	
C=C[C@]1(O)C(=C)CC[C@@H]2[C@@H](C[C@]3(O)[C@@]2(C)CC[C@H]2OC(=O)[C@]23C)C1=O	238747295	YTTDANAUSIFBOM-UBPIPPTQSA-N	346.423	1.922	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238744714	XJWKDMIRNBQMEZ-XTBHZIOUSA-N	346.379	1.027	30	1	EDEF	
C[C@H]1C[C@H](O)C[C@H]2CC[C@]34C(=O)O[C@H]([C@H]5C(=O)C1=C2[C@H]53)[C@H](O)[C@H]4C	1772620997	NCZDLHSZQFMAQT-ZEAZWNBNSA-N	332.396	1.221	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCOCC1)=C\CC[C@@]1(C)O[C@@H]21	1772602115	FJDOLZDWPAFLGY-ZJQQOWBJSA-N	347.411	1.601	30	1	EDEF	
C=CC[C@@H]1C=C[C@@H](C(=O)OC)n2c(=O)n(-c3ccccc3)c(=O)n21	5837403	DEVUMAHQGHZLAX-KGLIPLIRSA-N	327.340	1.202	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@H]43)[C@@]2(O)CC1	3922438	XMHQAXCZBRHGFM-AAORQCPHSA-N	344.407	1.881	30	1	EDEF	
C=C1OC(=O)[C@@]2([C@H](/C=C/[C@H](C)C[C@H](C)CC)C=C[C@@H](O)[C@@H]2O)[C@H]1O	45495057	FCZKZHGNJNETSF-YTZRTTPESA-N	336.428	1.941	30	1	EDEF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(C#N)c(C#N)cc2[nH]1	586923274	IKIJZOCWUXWTNB-UHFFFAOYSA-N	340.368	1.155	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	13326226	YFICNKRLHQKVEG-LEQOPVSHSA-N	348.395	1.138	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C=C[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	2356494783	RWWQWKJSBZYQNT-MMBVQEGNSA-N	348.395	1.878	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]3[C@]64C[C@H](O)C5	2356570839	XNFQUGPVHYJHHZ-ANPWFLBYSA-N	331.456	1.060	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@H]2C1=C	238748393	RIFOVMPSSRBHJS-LKCSHLFESA-N	348.395	1.138	30	1	EDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)NC[C@@H]2C#N	587796582	PRJIFHSTISQZMR-UKXBGOPOSA-N	338.180	1.587	30	1	EDEF	
O=C(NCCS(=O)(=O)O)[C@H](CS)CCCc1ccccc1	13449852	CQQVIDQRMWAWPX-ZDUSSCGKSA-N	331.459	1.559	30	1	EDEF	
COc1ccccc1/N=C(\O)Cn1c(=O)c2ccccc2n(C)c1=O	2922872	LPQFJKZXYBIREA-UHFFFAOYSA-N	339.351	1.997	30	1	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@@H](O)CCC3)C(=O)C=C(OC)C2=O	29344300	DFNREPMFTZBEAM-JTQLQIEISA-N	348.355	1.471	30	1	EDEF	
N[C@@H](C[C@H](C=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)O	28760786	UBKHLSPXCDWIQC-RISCZKNCSA-N	332.356	1.070	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)c1	72105172	JOOMWGLOGCERSC-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CC[C@@H](N)C3)ccnc21	199392032	BOAKHZLGSZWTBV-OAHLLOKOSA-N	348.410	1.192	30	1	EDEF	
Cc1ccc(OCC(=O)N[C@H](Cc2ccccc2)C(=O)NO)cc1	96269515	IPMDBSXRNDMRFJ-MRXNPFEDSA-N	328.368	1.607	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C(=O)OC)ncc3[nH]2)C1=O	587038173	DMVGIWZPAMUCCV-LLVKDONJSA-N	346.368	1.537	30	1	EDEF	
N[P@@](=O)(OCC1=CC(=O)c2ccccc2C1=O)N1CCOCC1	13558335	HVSVAVPXOGGQIM-HSZRJFAPSA-N	336.284	1.408	30	1	EDEF	
COC1=CC(=O)C[C@H](C)[C@]12Oc1c(O)c(OC)cc(OC)c1C2=O	2356396239	FRHCWXDPVDMHJR-QPFGOUBPSA-N	334.324	1.863	30	1	EDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@@]1(C)[C@@]21CO1	2356478103	RVOJMELIZZNGBE-RCQHAYOSSA-N	348.395	1.317	30	1	EDEF	
COc1cc2c(c(O)c1OC)C(=O)C[C@H]([C@@]1(O)C=CC(=O)CC1)O2	2356616678	CKKVFHZSGFGFOK-CXAGYDPISA-N	334.324	1.393	30	1	EDEF	
NC(=O)c1cc(F)ccc1Cn1ccc2cc(C(=O)NO)ncc21	45245086	OXBUNTSOVIXVLL-UHFFFAOYSA-N	328.303	1.442	30	1	EDEF	
C=C1C[C@H]2OC(=O)[C@@H](COC)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	238745646	KZIDPEQFJTXYLP-NGJQAVAISA-N	338.400	1.459	30	1	EDEF	
O=C(NO)c1ccccc1OCCOc1ccccc1C(=O)NO	96935470	ATZRTHOMFSTLGQ-UHFFFAOYSA-N	332.312	1.382	30	1	EDEF	
CCO[P@](=O)(c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NO	299805896	MDDQQIMYYBMNMU-WHEQGISXSA-N	328.305	1.520	30	1	EDEF	
C=CCON(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC(=O)N1SC	653726716	UYDSURXQWHLETK-LBPRGKRZSA-N	337.357	1.991	30	1	EDEF	
NC(N)=Nc1nc(-c2cccc(CNC(=O)C3CCCC3)n2)cs1	13600775	SNDLUNJPJBGICA-UHFFFAOYSA-N	344.444	1.916	30	1	EDEF	
COC(=O)c1cc(OC)c(O)c2occ(/C(O)=C/C(C)=O)c(=O)c12	111472018	BFEBUAKVHSKRTL-WMZJFQQLSA-N	334.280	1.782	30	1	EDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	2356560668	ZUVKMJVHYBUAHI-KZNAEPCWSA-N	332.352	1.687	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](C[C@H](C)O)CC3	15204309	LKQRGQRLWXZEHO-YUMQZZPRSA-N	334.324	1.472	30	1	EDEF	biogenic
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CO)nn1	40380665	REMSSOCTCKAZGO-INIZCTEOSA-N	325.324	1.297	30	1	EDEF	
O=C(/C=C/c1cccc(S(=O)(=O)n2ccc3ccncc32)c1)NO	169343726	NJVZZEMNCXUOEJ-SNAWJCMRSA-N	343.364	1.792	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]21	238748550	CXDFJLQIPUJSIX-AEDHEOQLSA-N	348.395	1.593	30	1	EDEF	
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	299825432	JOSIFEYTJBIMBI-XFWGSAIBSA-N	341.407	1.692	30	1	EDEF	
CN(C)S(=O)(=O)c1cccc2nc(-c3ccc(N)c(C#N)c3)[nH]c12	587250010	RCBXOKYRLARKKJ-UHFFFAOYSA-N	341.396	1.934	30	1	EDEF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(C#N)c2[nH]1	586959144	OUZMYZKIQGPQLG-INIZCTEOSA-N	342.380	1.903	30	1	EDEF	
O=C(/C=C/c1ccc2c(c1)OCO2)Cc1nc2ncccc2[nH]c1=O	1864430	HROOUURCHFOUSE-HWKANZROSA-N	335.319	1.872	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@H]1[C@@H](O)[C@@]3(O)OC2	2356744371	ZPYMPTHHUSSQFA-SINVRASSSA-N	348.439	1.405	30	1	EDEF	
CC(C)CCNC(=O)CNC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	36322526	QOAFLPMTBHCDPT-OAHLLOKOSA-N	349.431	1.019	30	1	EDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3C(=O)C(C)(C)[C@H]2O)ccc1=O	3783955	WOYUATVQKOYHNR-WBVHZDCISA-N	339.351	1.355	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374193	RAXXBLUAHMNNDW-VCWPGAKESA-N	330.380	1.912	30	1	EDEF	in-man
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C[C@H](O)[C@@]23CO3)C1=C	2356555496	XMVZLOSUNNXCBX-LXYLMTMLSA-N	346.379	1.298	30	1	EDEF	
CN(Cc1nc2ccnc(O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928524	BTDRMBDPARRIIW-UHFFFAOYSA-N	343.368	1.356	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@@]1(C)O)[C@H]23	2356707961	COHUFMBRBUPZPA-VVWQDTPRSA-N	349.383	1.126	30	1	EDEF	
O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCS	49517863	DGIAMZHTWIDUTM-VIFPVBQESA-N	333.207	1.878	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCOCC1	82051916	KNKBZPCJEWBZMS-DGUWLTKGSA-N	335.444	1.846	30	1	EDEF	
CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1N2C	169360433	YCACAULGRVDENO-LQKXBSAESA-N	339.413	1.559	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@@]23O[C@@]12C(=O)c1cc(O)ccc1C3=O	2356473482	HHZQTKVPSKFGTN-DWTDUGSWSA-N	346.335	1.711	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](C=C[C@H]1O)[C@H]4O	2356549633	CDXKGPDOCVNEGD-WXPVLTBUSA-N	348.395	1.258	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356617733	OLSLELPNBFYALP-WUYHYSOZSA-N	346.423	1.454	30	1	EDEF	
C[C@@H]1CC(=O)[C@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	38928886	HRKDTQUJICJRIH-GSPWKUDASA-N	340.331	1.099	30	1	EDEF	in-vitro
O=C(/C=C/c1cccc(S(=O)(=O)NCc2ccccc2)c1)NO	29133831	XGCIWJIZMCRYMA-MDZDMXLPSA-N	332.381	1.684	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898104	LIAUQGYQVCFFMZ-ZACQAIPSSA-N	346.383	1.867	30	1	EDEF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C#N)cc2[nH]1	586939676	RAEYZQLPVKUNLJ-VIFPVBQESA-N	330.373	1.208	30	1	EDEF	
C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O	13889042	PKPHZFVECLENRP-XYOPJOGDSA-N	344.363	1.029	30	1	EDEF	
CC(C)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1CCO2)CO	205810647	WMNSYBVORUCEJS-UHFFFAOYSA-N	325.368	1.411	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@H](C)[C@H]1C=O)COC3=O	2356426895	JULJGGDHXHCDQR-YOEKPVEJSA-N	332.396	1.677	30	1	EDEF	
CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCCCc1ccccc1	27322121	LTUDIRZHKLPEAI-OIISXLGYSA-N	337.533	1.997	30	1	EDEF	
CS(=O)(=O)[C@H](C#N)Cc1cccn1S(=O)(=O)c1ccccc1	64704918	UZMTYUHYZMVHKE-AWEZNQCLSA-N	338.410	1.204	30	1	EDEF	
C[C@]1(O)C[C@@H](O)c2cc[n+]([C@@H](Cc3ccc(O)cc3)C(=O)O)cc21	238780129	XWVHYTSJHJCZJM-JZXOWHBKSA-O	330.360	1.193	30	1	EDEF	
CC[C@@H](C)n1c(O)c(/C=N\CCN2CCOCC2)c(O)nc1=S	1779673419	OPTYIAFJJVLXPF-FFCYNSPCSA-N	340.449	1.746	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@@]12CO2	169332012	IEOAUKTZIFIZRB-SJLNHCKHSA-N	337.372	1.023	30	1	EDEF	
CCC[C@@H]1[C@H](c2ccccc2)[C@]2(C#N)C(=O)N[C@]1(O)CC2(C#N)C#N	101192710	BJHORRYYTAYWKY-OHQAAIJDSA-N	334.379	1.952	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778356	RLZBXKKKLIYURW-LSPOEOJQSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356538238	WZPNWHQWBQGEJO-FUSWIWGXSA-N	346.379	1.632	30	1	EDEF	
C=C1CO[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1CC=C(C)[C@H]12	2356556959	UQQBRVPVFILOGY-QXCZDIPSSA-N	346.423	1.923	30	1	EDEF	
C[C@@H]1OC(=O)C2=C1O[C@H]1[C@@H](C)[C@@](C)(C2=O)[C@@H]2CCCC[C@@]2(O)[C@@H]1O	38608131	UMVGVJGZMKQXJC-YRWKBYQYSA-N	336.384	1.092	30	1	EDEF	
Cc1ccc2c(c1)=C(N/N=C/c1c(O)ccc3ccccc13)C(=O)N=2	8320406	QMQQSNCFKHMGNE-SRZZPIQSSA-N	329.359	1.746	30	1	EDEF	
CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	535384004	DLXJJCZRGOSZAZ-LMVZTGKYSA-N	334.324	1.028	30	1	EDEF	in-vitro
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@@]3(C)CO3)=C\C[C@H]12	169349636	LOUNGXZNOZNTTI-ZJSXXZEZSA-N	348.395	1.835	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](OC(C)=O)[C@H]12	2356416882	IVGBVLQEASLHGO-JOMBCQMJSA-N	336.384	1.666	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](O)C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356481928	BCGZTGLPBABUTF-FAYAEHFGSA-N	348.395	1.280	30	1	EDEF	
CN1[C@@H]([C@@H]2CS/C(=C3/C=CC=CC3=O)N2)SC[C@]1(C)C(=O)O	43211947	HIKAKPGMRFRQTC-IZQXKZFESA-N	338.454	1.446	30	1	EDEF	in-vitro
COc1cc(-c2nc(S)n3ncnc3c2C#N)cc(OC)c1OC	96932756	JMYKITXXJHMJJJ-UHFFFAOYSA-N	343.368	1.977	30	1	EDEF	
O=C1C(OCc2ccc(Br)cc2)=C(O)O[C@H]1[C@H](O)CO	100974140	DVRWAUJZRNXVJW-KOLCDFICSA-N	345.145	1.014	30	1	EDEF	
COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587788082	ZZKGEWHWQHFCTP-NWDGAFQWSA-N	344.334	1.991	30	1	EDEF	
C=C1C(=O)O[C@@H]2C/C(CO)=C\CC/C(COC(=O)[C@]3(C)CO3)=C/C[C@H]12	155832555	LOUNGXZNOZNTTI-XUWJRZKUSA-N	348.395	1.835	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@@H](C)C[C@H]1OC3=O	2356328080	ODLITKBPRSEDKS-HRXQSBPWSA-N	346.291	1.396	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356301053	YSRCEFDPRAXWRC-OWCLPIDISA-N	329.425	1.180	30	1	EDEF	
CCCCCCCCCC=C1OC(=O)C2=C1[C@H](O)[C@H](O)[C@H](O)[C@H]2O	2356876015	ZURJKWSUELFRGO-LUKYLMHMSA-N	340.416	1.322	30	1	EDEF	
CN(C)/C=N/c1nnc(-c2ccc3c(c2)OCO3)c(/N=C/N(C)C)n1	135924612	RDUPXGFWPNQQCW-YPOGWSRFSA-N	341.375	1.710	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85800213	FCBQTMYJAQBXSK-VCWPGAKESA-N	330.380	1.912	30	1	EDEF	in-man
C=CCN1C(=O)S[C@H](Cc2nc3cccc(C(N)=O)c3[nH]2)C1=O	587040062	ZCODNDGUVBNQRB-SNVBAGLBSA-N	330.369	1.454	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	15200266	LOILTCBRRAVDAF-FYYABSBISA-N	348.395	1.870	30	1	EDEF	
O=C(O)C1=C[C@H](C2CC2)c2nc(N3CC/C(=N\O)C3)c(F)cc2C1=O	100777651	LPYXCFVWKOXOGI-KTMXNEEYSA-N	345.330	1.962	30	1	EDEF	
Cn1c(=O)nc2n(-c3ccc(C#N)cc3)c3ccccc3nc-2c1=O	29481347	IBLDCZLWUJNDJW-UHFFFAOYSA-N	329.319	1.456	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	2356710129	MHDVLFZPAOBMJD-BJDQLAMTSA-N	348.395	1.282	30	1	EDEF	
CN1[C@H]([C@@H]2CS/C(=C3/C=CC=CC3=O)N2)SC[C@@]1(C)C(=O)O	38175203	HIKAKPGMRFRQTC-SQQUQVPHSA-N	338.454	1.446	30	1	EDEF	in-vitro
C[C@@H]1CCCN1C(=O)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49046964	FIPUMARXDVGACY-RDBSUJKOSA-N	338.427	1.218	30	1	EDEF	
O=C(C[C@@H](S)C(F)(F)F)N[C@H](Cc1ccc(O)cc1)C(=O)O	42919942	WNSYCMPKITTXAY-NXEZZACHSA-N	337.319	1.755	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)[C@]3(O)OC(=O)[C@]4(CC[C@H]5C[C@@H]5[C@]43C)[C@]2(O)CC1	238763703	PBLMZQLEGVHGAP-RQAJXCKFSA-N	344.407	1.881	30	1	EDEF	
CN(Cc1nc2cncnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929740	ZVWRHNROBFAYCE-UHFFFAOYSA-N	328.357	1.045	30	1	EDEF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)C(C)(C)C	13492517	CRTRBDYHLPNDJP-UONOGXRCSA-N	338.452	1.497	30	1	EDEF	
CNC(=O)c1nc(C#N)c2ccc(=O)n(Cc3ccccc3)c2c1O	169710966	FMKQSLLDSUBXIQ-UHFFFAOYSA-N	334.335	1.382	30	1	EDEF	
C[C@@]1(/C(O)=N/Cc2cccnc2)CCC(=O)N1CCN1CCOCC1	20152390	DZMMIQGFVYUNDG-SFHVURJKSA-N	346.431	1.251	30	1	EDEF	
COc1ccc(/C=C2\C(=O)NN(c3ccc(C#N)cc3)C2=O)cc1O	40976063	UYQPSZSLHHDCSW-RIYZIHGNSA-N	335.319	1.734	30	1	EDEF	
N#C[C@@H]1CCS[C@@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12	49785441	TVTDTLCIQJKNCW-MELADBBJSA-N	331.397	1.869	30	1	EDEF	
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(/C=C/C(=O)NO)cc1O2	82158288	DVBORYWVVLAIIQ-HWKANZROSA-N	344.367	1.552	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3CC[C@]2(C=C(O)C1=O)N3C	136318256	LUFDXGXRYGCZCH-CWTRNNRKSA-N	341.363	1.957	30	1	EDEF	
C=CCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1C(F)(F)F	13474918	IRJRUPACTDBKDZ-SNVBAGLBSA-N	330.262	1.921	30	1	EDEF	
C=CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28570768	YZRNUMHABGDGTN-OVYGPGRDSA-N	332.437	1.110	30	1	EDEF	biogenic
CCOC(=O)N1CCN(S(=O)(=O)[C@@H]2O[C@@H]2c2ccccc2)CC1	26376435	JTSMNJOLVHIKPT-KGLIPLIRSA-N	340.401	1.188	30	1	EDEF	
COC(=O)C(Cc1c[nH]c2c(C=C[C@@](C)(O)CO)cccc12)=NO	2356481434	PZXIJQKQPJKPLE-QGZVFWFLSA-N	332.356	1.470	30	1	EDEF	
CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)cc3)[C@H]2C)cn1	95590165	WLYBSAPGUZCDGP-DJJJIMSYSA-N	336.395	1.799	30	1	EDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C(=O)O	238769084	OGANGEPKFAUGDC-MYFMSEKESA-N	326.389	1.641	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898208	NUSFKYNBTAYYBW-VKJFTORMSA-N	336.347	1.908	30	1	EDEF	
Cc1nn(C)cc1[C@]1(CC#N)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963034809	VNUUSDDYVKMXJP-ORAYPTAESA-N	335.411	1.939	30	1	EDEF	
CCCCCCCCCC(N)(OP(=O)(O)O)OP(=O)(O)O	1857634964	ACMKHUKRMFBPDJ-UHFFFAOYSA-N	349.257	1.958	30	1	EDEF	
C#CCNCc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@H]6[C@@H]7[C@@H]5[C@@H]3[C@@H]7[C@@]2(O)[C@H]64)cc1	1857585405	SLRQRSNVMWWBMB-RAFZLHEQSA-N	332.447	1.670	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](O)(CO)[C@H](CCCCCCC)O2	2356343377	OMFBMAYQAGJDSA-YLQAJVPDSA-N	341.404	1.001	30	1	EDEF	
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccncc1	28350472	GRVOEPUJKPFUKG-SFHVURJKSA-N	346.350	1.621	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104381064	NYKKBHKMCOFCSE-YBLNNVBASA-N	346.379	1.027	30	1	EDEF	in-man
C=C(CO)C(=O)OCC1=CC[C@@H]2C(=C)C(=O)O[C@@H]2CC(CO)=CCC1	2356616882	JOUCMZSFDFFLDB-IAGOWNOFSA-N	348.395	1.595	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)C[C@H]1O	2356622445	GMBCLCQVLOXAGM-IWRBRYTGSA-N	348.439	1.713	30	1	EDEF	
C=C([C@H](O)/C=C/[C@@](C)(O)CO)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	145395007	UKLXBKNTSRRSJH-KJFOIJSWSA-N	336.472	1.882	30	1	EDEF	
CC1=C/C(=N\Nc2cc(S(=O)(=O)O)c(C)cc2C)C(N)=CC1=O	142766403	WGEVKJVUKOELFY-QGOAFFKASA-N	335.385	1.690	30	1	EDEF	in-vitro
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898207	NUSFKYNBTAYYBW-RKVPGOIHSA-N	336.347	1.908	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257528666	RAXXBLUAHMNNDW-JJFQCNDFSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(S(N)(=O)=O)ccc1N	587918313	MEWRGXCLODUTIA-UHFFFAOYSA-N	336.800	1.978	30	1	EDEF	
N#Cc1nc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2nc1C#N	587159611	UTHSAXGBNVAYLQ-UHFFFAOYSA-N	339.246	1.723	30	1	EDEF	
CCOc1nc(C(=O)NCc2cnccc2Cl)cc(N)c1C#N	28888119	NUOJDKVBQUYFNJ-UHFFFAOYSA-N	331.763	1.913	30	1	EDEF	
O=C(CCCCCCNC(=O)c1cnc(N2CCCCC2)nc1)NO	118355545	XUMQBUQSEYWIDW-UHFFFAOYSA-N	349.435	1.653	30	1	EDEF	
CNC(=Cc1ccc(OC)cc1)[C@]1(NC)C[C@]2(O)C=CC(=O)C[C@@H]21	2356465854	JXKBPIJDURBKRN-UHOSZYNNSA-N	328.412	1.494	30	1	EDEF	
CC(=O)OC[C@@]12C[C@H]3C[C@@H]([C@@H]1C)[C@@]3(CC(=O)C=C(C)C(N)=O)CO2	2356721144	VVLXSLOJVMLHRZ-NHZCWLCASA-N	335.400	1.372	30	1	EDEF	
CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@]23O[C@]12C(=O)c1c(O)cccc1C3=O	2356754902	ZWOJCPOIYCQLQX-LQSUGWPVSA-N	344.319	1.162	30	1	EDEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccc(F)cc3)s2)nc1	72126302	ZPILRIXETBVVOC-UHFFFAOYSA-N	332.320	1.997	30	1	EDEF	
C=C(O)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238783018	STQKFHDZSADKCG-OSLXHZNNSA-N	332.352	1.581	30	1	EDEF	
COC(=O)[C@@]12Oc3cccc(O)c3C(=O)C1=C(OC)OC=C(C)C2=O	13379220	OXAJFKDURZRJOW-QGZVFWFLSA-N	346.291	1.240	30	1	EDEF	biogenic
CC/N=C(/N)NCCNc1nc(N(CC)CC)nc2ccccc12	27103096	QIUYRDRKLCYOPD-UHFFFAOYSA-N	329.452	1.812	30	1	EDEF	
CCCCS(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2)C1=O	100797178	XXDSOIZCVBJTNL-ZDUSSCGKSA-N	325.386	1.666	30	1	EDEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101123731	VDBKGYFMEGDQHS-HARYODPXSA-N	329.440	1.113	30	1	EDEF	
O=N[C@H](Cc1ccc(O)c(Br)c1)C(=O)NCCS	49517865	DGIAMZHTWIDUTM-SECBINFHSA-N	333.207	1.878	30	1	EDEF	
C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@H](N(C)c2ncnc3[nH]ccc23)C1	253995192	HTHSDNKHQYZZDG-YRGRVCCFSA-N	326.404	1.791	30	1	EDEF	
COC(=O)[C@H](N)Cc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12	1857590206	HAHJSRCUOCYMJY-CQSZACIVSA-N	344.220	1.510	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]2C1=C	2356387390	RIFOVMPSSRBHJS-DRGPRHNLSA-N	348.395	1.138	30	1	EDEF	
COC(=O)C[C@]1(O)C=CC(=O)C[C@@H]1NC(=O)C=Cc1ccccc1	2356417282	WTPJVIGCNHPGKJ-MAUKXSAKSA-N	329.352	1.008	30	1	EDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@H]3OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32	2356509952	HWPGJJYBUBFFBD-PWBDAFCVSA-N	348.395	1.870	30	1	EDEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCO[C@H](CN)C4)c23)c1	73385954	GQCAEIXYYAWGMT-CQSZACIVSA-N	334.383	1.660	30	1	EDEF	
COc1ccc(/C=C/C(=O)/N=C(\N)N/N=C/c2ccc(O)cc2)cc1	49034241	CDBMCUQFHUFMNE-SUECVYDCSA-N	338.367	1.879	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C2C(=O)C[C@H](C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@@H]21	13338287	BXGWTBXBAOBIBE-BRQDHUGLSA-N	346.379	1.632	30	1	EDEF	biogenic
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13819890	LJZQKTIHACWXHR-DGCLKSJQSA-N	329.441	1.307	30	1	EDEF	
N#CCC(=O)N1CCC[C@]12CCCN(c1ncnc3nc[nH]c13)C2	169699033	JHDKGIYUULAQCU-INIZCTEOSA-N	325.376	1.228	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356434369	OTRINJUJLXCDRB-NOGCVJDZSA-N	348.395	1.712	30	1	EDEF	
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(O)c(OC)cc(OC)c1C2=O	2356396240	FRHCWXDPVDMHJR-RBHXEPJQSA-N	334.324	1.863	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@]2(C)C(=O)O[C@@]13CC[C@@H]2O	257532737	RLZBXKKKLIYURW-MUTMHBGDSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
COC(=O)CNC(=O)CSC1=C(C)C(=O)c2ccccc2C1=O	299835256	CTNBGNQJPKPJBU-UHFFFAOYSA-N	333.365	1.362	30	1	EDEF	
C[C@H]1C(=O)[C@@]23CC[C@@H]1C[C@@]21O[C@@H]2C(C)(C)C=CC(=O)[C@]23COC1=O	169647606	PZODOIYGQLBHLJ-WQTPMNSPSA-N	330.380	1.838	30	1	EDEF	
Cn1c(C(=O)N2CCn3nc(C(=O)NO)cc3C2)cc2ccccc21	200065000	ODOAGJBJOFXVAD-UHFFFAOYSA-N	339.355	1.150	30	1	EDEF	
COc1cccc(C(=O)N[C@@H]2CNc3ccc(C(=O)NO)cc3C2)c1	113845224	OYJRHGRZGRLWPX-AWEZNQCLSA-N	341.367	1.581	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2[C@@H]3C2(C)C)C1=O	101296612	RCFUEHJOOWJAGN-PELKAZGASA-N	330.340	1.746	30	1	EDEF	
NC(N)=Nc1nc(C(=O)Nc2nc3cc(O)ccc3s2)cs1	29570420	AUJRLJLQECGYCI-UHFFFAOYSA-N	334.386	1.616	30	1	EDEF	
C=C(C)C(=O)[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356536956	WPPJFAOGWLRIDB-BDOZRKEQSA-N	344.363	1.410	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1[C@@H]2C(=O)C(=O)C[C@@H]2C[C@H](C)[C@@H]2C=CC(=O)[C@@]21C	2356590413	MZQIJCCLSMPUEX-HFCJCFJISA-N	346.379	1.022	30	1	EDEF	
COC[C@@H]1OC(=O)C[C@@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@H]34)[C@@]21C	2356719564	BMUNRNSPTWTXMH-HSXMMKHFSA-N	348.395	1.200	30	1	EDEF	
NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)cc1	72141201	CWWPYPKOWKHABC-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
CN(C)c1ccc(CSC[C@H](NC(=O)CCS)C(=O)O)cc1	40380313	RBYXCRIRYYLQCE-ZDUSSCGKSA-N	342.486	1.875	30	1	EDEF	
N#Cc1ccc(OCC(=O)NCCNC[C@H](O)c2ccccc2)cc1	40504150	KHVLRKKSYSEDIB-SFHVURJKSA-N	339.395	1.376	30	1	EDEF	
C=C1CO[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@H]1CC=C(C)[C@@H]12	2356556957	UQQBRVPVFILOGY-HVMFNXBNSA-N	346.423	1.923	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)[C@@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	40460470	PJPCXOXBOKWIJL-BRIHSFRDSA-N	347.455	1.802	30	1	EDEF	
COc1cc2c(cc1OC)=C(C)N(C)C(=C1C=CC(=O)C(O)=C1)C=2	1857621511	ZCRXXGUCVLZSKQ-UHFFFAOYSA-N	325.364	1.393	30	1	EDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C(=C)C(=O)OC)[C@H](OC(C)=O)[C@H]12	2356383064	YBLQRFOQIFQRIO-GQBYMUMSSA-N	336.384	1.522	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100778258	FCBQTMYJAQBXSK-WINNGDLPSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@]12O	2356457247	JEPURWWNJXDOIJ-FJWRHQQOSA-N	348.395	1.975	30	1	EDEF	
C=C[C@@]12CN[C@H]3[C@@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@H]32	2356557129	BBBLQIRPMRQGBX-VULHWSBQSA-N	338.407	1.641	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454935	KGTGZKSZLCTQNX-OBDJNFEBSA-N	346.379	1.027	30	1	EDEF	biogenic,in-vitro
NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccccc3/C=N/O)cc2)c1	72104703	DNVUHAJMYOSQRW-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
CC[C@@H]1C=NN(/C(=N/S(=O)(=O)c2cccc(Cl)c2)NC)C1	72124749	SNHKXOAXJXJUQK-SNVBAGLBSA-N	328.825	1.932	30	1	EDEF	
O=C(/C=C/c1cccc(S(=O)(=O)n2ncc3ccccc32)c1)NO	169343721	KVRHSHMQKPRDIV-CMDGGOBGSA-N	343.364	1.792	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(-n3cnc(C#N)c3)c(F)c2)C(=O)O1	3822596	NJYRINFVAYVNOI-ZDUSSCGKSA-N	343.318	1.344	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)C=CC2=O	102070772	RTIKCEKESDRWAE-GXVILQOFSA-N	344.407	1.389	30	1	EDEF	
C/C=C(/N=C/c1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O	64746507	BBYSOXSBJOWRNU-VMTXVVAMSA-N	330.233	1.112	30	1	EDEF	in-vitro
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)[C@@H]3[C@@H]4[C@H](C[C@]3(C)O)OC(=O)[C@@H]4[C@H]2C1	2356804521	ZEKZYNGWXZYYRJ-SSLOFFIRSA-N	332.396	1.387	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@@](C)(CC[C@@H](O)[C@]4(C)[C@@]2(O)CC1)[C@@H](O)O3	72106178	HLWYVYSGPCXCSB-ROEDYFHJSA-N	346.423	1.983	30	1	EDEF	
O=C(NO)c1cn2c(n1)CN(C(=O)c1cc3ccccc3s1)CC2	200071678	GBJSJGWUCWJYTR-UHFFFAOYSA-N	342.380	1.873	30	1	EDEF	
C#CCN/C(=N/CCCCn1nc(-c2ccccc2)ccc1=O)NC#N	27210985	MXYTXWHIRLNBOQ-UHFFFAOYSA-N	348.410	1.340	30	1	EDEF	
C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H]5[C@@H]3C[C@H]2[C@@](C)(CC[C@H]4O)CN5C)[C@@H]1O	2356783690	LXHUQOSQVXAHDB-HWKBHVCUSA-N	343.467	1.610	30	1	EDEF	
C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21	72109697	WPTSXIFWKZTXKU-SECBINFHSA-N	341.375	1.396	30	1	EDEF	
COc1cc(O)c2c(c1C(N)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	40403365	MWCPUXRKEXHROH-QGZVFWFLSA-N	345.307	1.018	30	1	EDEF	
C=CC[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	13741910	JNZNEBBIWKHYJX-CYBMUJFWSA-N	346.387	1.225	30	1	EDEF	
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(NC(=O)c1ccccc1)C2=O	1859608	NMTMSJYRUVMMEZ-UHFFFAOYSA-N	334.335	1.698	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783794	NYKKBHKMCOFCSE-VPHNCCMTSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COC(=O)N1[C@H]2CC[C@@H]1C[C@@](O)(C#Cc1cn3ccccc3n1)C2	103287312	BUZMMBYLVHOGEV-HWWDLCQESA-N	325.368	1.810	30	1	EDEF	
CC(=O)N1CC[C@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484616	XDGUIBAHCFBPDB-RCFWFJCLSA-N	330.340	1.161	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356506635	HTVSBZVXKQZZQX-KDWNHWNQSA-N	346.379	1.346	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@@H]2NCCc5c[nH]c(c52)C4=O)SC3=C1	2356874156	YTGCDGLBEPJEOY-FVMIAERFSA-N	337.404	1.727	30	1	EDEF	
CCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1/N=C(/C)O	94437837	JXLKQDFJNOXCNT-CWVYHPPDSA-N	333.425	1.148	30	1	EDEF	in-vitro,metabolite
N#Cc1c(NC(=O)c2ccco2)[n+](=O)c2cc(F)c(F)cc2n1O	377829939	AFENNRYYGDYNQE-UHFFFAOYSA-O	333.230	1.788	30	1	EDEF	
COC1=C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(OC)=CC1=O	587444587	VXNHJFRCLWOYBY-ZMZPIMSZSA-N	328.320	1.825	30	1	EDEF	
COc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC(C)C	13588525	JRNMYGZUERYWCG-UHFFFAOYSA-N	347.415	1.845	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@]1(C)O	13889440	DUIDPKKAXOAIEN-WBVHZDCISA-N	327.340	1.684	30	1	EDEF	
Cc1ccc(S(=O)(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cc1	169338713	WVFDFLBZRWQEBJ-UHFFFAOYSA-N	335.341	1.929	30	1	EDEF	
C[C@H]1CO[C@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362651	ZBAZBVDEVURBES-IJQVFZPHSA-N	345.330	1.056	30	1	EDEF	
C#CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccc(Cl)cc1	2356299125	YDTTZUKEDWVHFW-CABCVRRESA-N	333.819	1.341	30	1	EDEF	
COc1ccc(/C=C/C(=O)NCCCCCN=C(N)N)cc1OC	26741486	LHUDRXVEAQYAOS-VQHVLOKHSA-N	334.420	1.277	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@H]1O)[C@H]2[C@@H]3C(=O)O	70454932	XPVLCCOOMVYREG-KDOUOODKSA-N	348.395	1.251	30	1	EDEF	biogenic,in-vitro
COC1=C[C@]23C[C@@]4(CN(C)[C@@H]4C2=CC1=O)c1ccc(OC)c(O)c13	85532541	QLWQSBDKYZPCAG-CEXWTWQISA-N	325.364	1.647	30	1	EDEF	biogenic,in-vitro
C[C@@H](NC(=O)c1ccc(C#Cc2ccc(F)cn2)cn1)C(C)(C)O	96933567	IMORXFZWTLQROJ-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
CN1CCC(=NN=C2NC(=O)/C(=N\Nc3ccccc3)S2)CC1	1857638635	ADGRFUVETIORNH-XMHGGMMESA-N	330.417	1.713	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781713	BQOOPWCLYXZXSL-AHIGJZGOSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5	103024846	PCSQOABIHJXZMR-DBMMRYENSA-O	342.415	1.446	30	1	EDEF	
COC(=O)[C@H](Cc1ccccc1)N/C(C)=C1\C(=O)C=C(C)OC1=O	103208954	RWIZVBNZDOACOE-AOHITCTBSA-N	329.352	1.664	30	1	EDEF	
Cn1c(COc2ccc(/C=N/NC(=N)N)cc2)[n+](C)c2ccccc21	26835190	XNCVYPRAGYRKSH-SRZZPIQSSA-N	337.407	1.399	30	1	EDEF	
C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104371512	UPCTWJNMQCQZPT-CAGVONEDSA-N	346.379	1.029	30	1	EDEF	in-man
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@@H]2O)C4(C)C)[C@H]1O	2356848353	PDVBXFORJHQVEI-YEWHBDJISA-N	348.439	1.246	30	1	EDEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4ccc5ccccc5c4)O[C@@H]3[C@H]2O1	195124588	AHMOKIAYVLQBAE-YYIAUSFCSA-N	326.157	1.827	30	1	EDEF	
CCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N	5501537	QPNHPZIAZYHYSS-SECBINFHSA-N	330.344	1.255	30	1	EDEF	
C/C(=N\OC[C@H](O)CNC(C)C)c1ccc2c(c1)NC(=O)CS2	5808549	KTAMFJYOMWGDSL-OTGIAGGSSA-N	337.445	1.830	30	1	EDEF	
N#Cc1ccnc(-c2ccnc(NC(=O)[C@H]3CN(C#N)CCO3)c2)c1	1857558657	UVNCNOZGPKCRPK-OAHLLOKOSA-N	334.339	1.136	30	1	EDEF	
CC[C@@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc(C#N)c1	28331291	MQEUHBNJFNHCSJ-DOMZBBRYSA-N	329.404	1.913	30	1	EDEF	
N#C[C@@H]1CCC[C@@H](O)[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969147	GVFQMFLSGMSFPE-GLQYFDAESA-N	325.372	1.951	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)Cc1ccccc1	95898252	SEDZELNMUHOWSZ-BZSNNMDCSA-N	342.420	1.869	30	1	EDEF	
CCCN(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)CCC	169369787	VIYQWCXPQVIDRM-NHLUXJBNSA-N	340.399	1.643	30	1	EDEF	
N#Cc1cc(C(=O)N=c2cc[nH]cc2)cc(C(=O)N=c2cc[nH]cc2)c1	1857547783	IJJLJXFJBWFUPA-UHFFFAOYSA-N	343.346	1.697	30	1	EDEF	
N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1	1857566716	WPJVPJGNCPMPNU-SJORKVTESA-N	332.367	1.386	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]14OC2=O	104354884	APBPHWLOGNJBLH-QEVYQSCNSA-N	330.380	1.746	30	1	EDEF	in-man
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778353	VFOHPKBOIYTDJT-ZIANXUIRSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C#CC=CCCCCC=CC#CC#C[C@H](O)CCC#CC#C[C@@H](O)CO	2356732810	YNMSRNKEPGAFHQ-XZOQPEGZSA-N	348.442	1.800	30	1	EDEF	
C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@H]1C(=O)O	34114112	GUCVFMVKCYXYNT-WYUUTHIRSA-N	328.434	1.055	30	1	EDEF	
N#C[C@@H](c1ccnc(NCc2nn[nH]n2)n1)c1nc2ccccc2s1	136088435	GQVAXMBZEZLUEC-VIFPVBQESA-N	349.383	1.867	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)[C@@](C)(CO)[C@H]1C[C@H]3O	238759263	UNAZBQRCZDDMIQ-ZYYPXIKXSA-N	348.439	1.247	30	1	EDEF	
C=C1[C@@H]2C=CC(=O)[C@@](C[C@H]3OC(=O)[C@]4(C)CCC[C@@](C)(O)[C@H]34)(C2)[C@H]1O	238730926	DTCAYZSGTFVMFV-IUPPOCIOSA-N	346.423	1.922	30	1	EDEF	
NCc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887193	DZPHDYRETZXEAL-UHFFFAOYSA-N	349.221	1.953	30	1	EDEF	
CC(C)C/C=C/C=C/C(=O)NC1=C[C@@](O)(CCC(N)=O)C=CC1=O	13431917	MEGDALVBZDBGAT-JDXQATOKSA-N	332.400	1.281	30	1	EDEF	in-vitro
CCC(=O)C(C)=C[C@@H]1Oc2c(cc(O)cc2NC(=O)CO)CC[C@@H]1O	2356323563	CYYOWCJHSDSDCW-HOTGVXAUSA-N	349.383	1.303	30	1	EDEF	
COC(=O)[C@]1(O)C(OC)=C(OC)C(=O)C1=C(O)C=Cc1ccccc1	2356756263	MFADRUJZFWHVAZ-GOSISDBHSA-N	346.335	1.503	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	85800215	FCBQTMYJAQBXSK-VKROUOPBSA-N	330.380	1.912	30	1	EDEF	in-man
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(F)ccc3[n+]2[O-])cc1	40422373	WFXRTNSMFOVXLR-UHFFFAOYSA-N	339.282	1.571	30	1	EDEF	
C=CCn1c(C)cs/c1=N\N=C\c1ccc(S(=O)(=O)O)o1	169338352	HQXODEGSPJMZOV-KKCIAXMLSA-N	327.387	1.819	30	1	EDEF	
O=c1cc[c-](/C=N/NC(=S)Nc2ccccc2[N+](=O)[O-])cc1O	169691631	OMDUORFICZAXRI-OVCLIPMQSA-N	331.333	1.700	30	1	EDEF	
CCOC(=O)c1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1	1857618398	YHQRSLFYWKOZQQ-NVMNQCDNSA-N	332.234	1.847	30	1	EDEF	
CN1CCN(CC/N=C(\N)c2sccc2Br)CC1	28469193	JKSMKEIDYWWZBB-UHFFFAOYSA-N	331.283	1.463	30	1	EDEF	
CC(C)[C@@H]1[C@H](O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@@H]4O)CC[C@@]21C	2356687774	APKSCUXXPRKAAR-PCWVVOFYSA-N	345.439	1.844	30	1	EDEF	
C=CCN1C(=O)/C(=C\c2cc3ccccc3n2C)C(=O)NC1=S	45384847	XPFFTPPUQCSGLV-RAXLEYEMSA-N	325.393	1.991	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@]2(O)[C@@H](O)C(C)(C)[C@@H](O)C[C@H]12)[C@H]3O	238739829	RPVINCFOPQZXJM-QFULFRNHSA-N	334.456	1.779	30	1	EDEF	
CC(C)OC(=O)C1(c2nc3nc(C#N)c(C#N)nc3[nH]2)CC(F)(F)C1	587131559	NWFFWNDXCCFYJF-UHFFFAOYSA-N	346.297	1.715	30	1	EDEF	
Cc1ccccc1-c1ccccc1S(=O)(=O)N[C@H](C=O)CC(=O)O	13835916	JPHCCCIBFBSVLB-ZDUSSCGKSA-N	347.392	1.983	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@H](C)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]12	15060215	LUUQJBCYJIHGPD-IOQZMOQZSA-N	348.395	1.138	30	1	EDEF	
COC1=C[C@@]23CCN[C@@H](C2=CC1=O)[C@H](O)c1cc(OC)c(OC)cc13	2356339972	CWTDPAHWVKOREZ-IPMKNSEASA-N	343.379	1.390	30	1	EDEF	
C=C(CO)C(=O)OCC1=CCCC(C)=C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2C1	2356452389	NMLGOWUQMSVVMQ-YESZJQIVSA-N	348.395	1.593	30	1	EDEF	
COC(=O)c1cc(/N=C/c2ccc(S(N)(=O)=O)cc2)ccc1O	29131793	WPUXDICHLLZBRH-RQZCQDPDSA-N	334.353	1.577	30	1	EDEF	
CSCCC(=O)C1=N/C(=C/c2ccc(O)cc2)C(=O)N1CC=O	98208757	POPNGBKQPJVYFV-JLHYYAGUSA-N	332.381	1.495	30	1	EDEF	in-vivo
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CO)c1	587885610	QHDVBJGXMMUTPK-UHFFFAOYSA-N	338.194	1.850	30	1	EDEF	
Cc1cc(C)[n+](CC(=O)Nc2cccc(S(N)(=O)=O)c2)c(C)c1	13804278	UISKWOLCECATCC-UHFFFAOYSA-O	334.421	1.185	30	1	EDEF	
CNC(=O)c1nc(C#N)c2c(=O)n(Cc3ccccc3)ccc2c1O	169710926	UESWEXHRYHDDRF-UHFFFAOYSA-N	334.335	1.382	30	1	EDEF	
CCCN(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)n1)CCC	53122780	VIYQWCXPQVIDRM-JYELASSXSA-N	340.399	1.643	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374313	BKBYHSYZKIAJDA-ZMNHPKSASA-N	348.395	1.251	30	1	EDEF	in-man
C[C@H]1CO[C@@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	52996723	MVPDATBKVYTOSO-GLZQIGESSA-N	348.374	1.255	30	1	EDEF	
COc1ccc(-c2c(C#N)[n+]([O-])c3cc(F)c(F)cc3[n+]2[O-])cc1	58534884	UMPDQDNSPPOTEE-UHFFFAOYSA-N	329.262	1.932	30	1	EDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@H]3OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@H]32	2356509950	HWPGJJYBUBFFBD-KQDCTKKHSA-N	348.395	1.870	30	1	EDEF	
CC(=O)NC[C@H]1CC(c2ccc(-n3cc(C#N)cn3)c(F)c2)=NO1	26752080	UWMHBGRYDVPKHJ-CYBMUJFWSA-N	327.319	1.512	30	1	EDEF	
CCSc1nn2c(=O)c(C#N)c(N)c(C#N)c2n1-c1ccccc1	84671660	IOCDEALSKWNEOJ-UHFFFAOYSA-N	336.380	1.923	30	1	EDEF	
CC1=C2[C@H]3OC(=O)[C@H](CN4CCNCC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051210	BJDVEZPXUBPMAD-CSHUHZATSA-N	330.428	1.305	30	1	EDEF	
COC(=O)CC[C@@H](NC(=S)N/N=C/c1cccs1)C(=O)OC	1629681	JLANBHZGUSADRO-WWNSAXIVSA-N	343.430	1.041	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)C(=O)[C@@H]2[C@H]([C@@H]1CO)C2(C)C	2356415955	CLMMZHMEOLXRQW-WDIVFPPXSA-N	344.407	1.535	30	1	EDEF	
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	100385105	FLEJLFCEMOMGJU-OSMWQOEHSA-N	327.428	1.176	30	1	EDEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2ccccc2S(N)(=O)=O)C[C@H]1C	27328876	YLWYFQFENURFIV-OTYXRUKQSA-N	338.385	1.028	30	1	EDEF	
C=C1[C@@H](C=CC2=CCOC2=O)[C@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@H]2C[C@H]1O	2356753237	GVULAPZJWRQNHX-UQZPWQSVSA-N	348.439	1.739	30	1	EDEF	
COc1c(O)c2c(c(O)c1OC)C(=O)C1=C(C[C@H](C)O[C@@H]1C)C2=O	14827879	CIZJVCVZHABPLI-NKWVEPMBSA-N	334.324	1.988	30	1	EDEF	biogenic
C=C(C)[C@H]1[C@@H]2C[C@H](C)[C@H]3CC[C@H](C)[C@@]4(O)C(=O)[C@]1(O)[C@@](C)(O)C(=O)[C@]234	36440314	NIGDSNLMOHADOK-XAGUILNGSA-N	348.439	1.246	30	1	EDEF	
N#CC1(c2ccccc2)CCN(C(=O)CN2C(=O)CCNC2=O)CC1	95499457	ZGEXOWVFHNSTKY-UHFFFAOYSA-N	340.383	1.012	30	1	EDEF	
C=C1C(=O)[C@@]23CO[C@H]4CC(=O)C(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1C3	238741259	APTZJJNXXCVEPD-FOBBBETISA-N	346.423	1.877	30	1	EDEF	
N#Cc1nc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N	587166731	HONGFHXVEWIZCY-WAYWQWQTSA-N	333.286	1.887	30	1	EDEF	
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@H]2O[C@@H]32)cc1	2356389986	NCTQHEIGOUNMQS-MXSMSXNCSA-N	330.336	1.281	30	1	EDEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12	586929272	AGMZXZPKSDAHEN-UHFFFAOYSA-N	347.787	1.938	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C/C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C/CC1	169349330	JOUCMZSFDFFLDB-MFDYVIQJSA-N	348.395	1.595	30	1	EDEF	
Cc1c(N2[C@@H](C)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl	28822684	LVBIADAJTGQVGE-DUFXMDAXSA-N	341.820	1.409	30	1	EDEF	
Nc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880105	DFFQECMZNIDQHS-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
CC1=C(n2nnc([N+](=O)[O-])n2)[C@@H](c2cccnc2)[C-](C#N)C(=N)O1	169692000	AHMVJOCHLCVVMZ-JTQLQIEISA-N	325.268	1.054	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356674583	NOZAJYKZMCFNFG-BRWVUGGUSA-N	348.395	1.593	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@H](C)[C@H]1C=O)COC3=O	238748718	JULJGGDHXHCDQR-ZOVYKFEQSA-N	332.396	1.677	30	1	EDEF	
CN1C(=O)c2ccccc2C[C@H]1C(=O)N[C@H](C=O)Cc1ccccc1	13864494	CAPXGUVOBVIJQA-WMZOPIPTSA-N	336.391	1.610	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@](C)(O)NC1=O	2356555180	KXDOFLWMYBNRGX-IBGZPJMESA-N	339.395	1.927	30	1	EDEF	
COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587788085	ZZKGEWHWQHFCTP-VXGBXAGGSA-N	344.334	1.991	30	1	EDEF	
NC(N)=N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2n1CCS2	13219901	HPVFPKYQHMSWIY-FRKPEAEDSA-N	331.361	1.171	30	1	EDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)cc1)C2=O	1857555066	QYXDDRWHQGGYKR-JYRVWZFOSA-N	333.307	1.582	30	1	EDEF	
COC1=C(C)C(=O)c2c(c(COC(=N)O)c3n2C[C@@H]2[C@@H]3[N@]2C)C1=O	1857564610	FSJQMPDKDHPEJH-KRMVYDLESA-N	331.328	1.166	30	1	EDEF	
C=CC[C@@]12C=C(O)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	101164977	MFZALPDMGKJEAT-GVNWIQEOSA-N	344.363	1.828	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(OC)cc1	2356300976	YGECPWAXCRDSGR-ILXRZTDVSA-N	334.441	1.317	30	1	EDEF	
Cc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	299822816	CYKHXKISXOZXCI-OQLLNIDSSA-N	335.341	1.921	30	1	EDEF	
O=C1CCCC=C1CCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	14861124	GIIZXIOPWPQLLJ-JOCBIADPSA-N	325.449	1.451	30	1	EDEF	biogenic,in-vitro
CC(C)[C@@H](NS(=O)(=O)c1ccc(F)c2ccccc12)C(=O)NO	14946072	UMBOKYASDDITHT-CQSZACIVSA-N	340.376	1.787	30	1	EDEF	
CCCCCC=CC1=C(CO)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@@H]1O	2356417440	BAJVQMTZYHWAMD-GJGATLCTSA-N	338.444	1.852	30	1	EDEF	
C[C@@H]1C[C@H]2[C@H]3C=C4C(=O)O[C@H](CC[C@H](O)C[C@H]3C=C[C@@H]2C1=O)C4=O	2356500440	VTYSUCVVALGVGJ-ZWLIQILKSA-N	330.380	1.596	30	1	EDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccccc2)cc1	219536181	VWRWVSWQDFLOBL-HNNXBMFYSA-N	341.367	1.046	30	1	EDEF	
CCCCCCCCN/C(N)=N\C(=O)c1nc(Cl)c(N)nc1N	36176114	ZIBDDPVFESXKTC-UHFFFAOYSA-N	341.847	1.699	30	1	EDEF	
N#Cc1ccccc1NC(=O)Nc1ccc(OS(N)(=O)=O)cc1	84653386	HDMSKTALDJMCHU-UHFFFAOYSA-N	332.341	1.785	30	1	EDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	263601821	LOILTCBRRAVDAF-RNBXQEPPSA-N	348.395	1.870	30	1	EDEF	
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@H]1CO1	29341015	UQNHXFUKDOKREV-LLVKDONJSA-N	341.839	1.771	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@]3(C)CO3)[C@H]12	2356579675	HODJPTNZOVIAHD-RCJHGTSTSA-N	348.395	1.834	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356604691	CXDFJLQIPUJSIX-IKGGRYGDSA-N	348.395	1.593	30	1	EDEF	
CC(=C[C@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356663155	VRLJPBYCMKKPQP-VIFPVBQESA-N	343.335	1.772	30	1	EDEF	
C[C@@H]1CC[C@@H]2C3=C(C[C@H](O)[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O	2356718336	RNPXALRMZYVFTN-YCADYSETSA-N	328.364	2.000	30	1	EDEF	
C=C1[C@H]2C[C@@]3([C@H](CC2=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(C)[C@H]2[C@@H]3C[C@@H]54)[C@@H]1O	2356783692	LXHUQOSQVXAHDB-UHRJXSNDSA-N	343.467	1.610	30	1	EDEF	
NC(N)=NC(=O)c1ncc(-c2ccccc2-c2ccccc2)nc1N	40878416	ZSOHZJQSQAFPOY-UHFFFAOYSA-N	332.367	1.806	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	257486913	MSTZNVVCBOEAGA-PYIOCPRISA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
O=C(NO)c1cnc(N2CCN(CCc3ccccc3)CC2)s1	28963591	VXHMTVRPLIJNIN-UHFFFAOYSA-N	332.429	1.627	30	1	EDEF	
C=C1[C@@H](O)C[C@H]2C(=C)[C@H](O)[C@H](OCC(C)C)[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]12	2356693107	XXEXZAUEFIXLCX-TUZULJEYSA-N	334.412	1.609	30	1	EDEF	
CC(=NNC(=N)N)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356824551	GVZDNWSVJICYDY-UHFFFAOYSA-N	335.367	1.903	30	1	EDEF	
C=C(C)[C@@H](O)Cc1c(OC)c2cc3c(c(OC)c2n(C)c1=O)OCO3	14682483	VODIVYWIORQEPM-LBPRGKRZSA-N	347.367	1.764	30	1	EDEF	biogenic
C=C(C)[C@@H]1[C@@H]2C[C@H](C)[C@@H]3CC[C@H](C)[C@]4(O)C(=O)[C@@]1(O)[C@](C)(O)C(=O)[C@]324	14948137	NIGDSNLMOHADOK-SKELEXBSSA-N	348.439	1.246	30	1	EDEF	biogenic
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898103	LIAUQGYQVCFFMZ-BBWFWOEESA-N	346.383	1.867	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C[C@H](O)[C@@H]1O)[C@@H]2[C@H]3C(=O)O	257796250	ZRNQDBNUGCCKBO-KICUORERSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@]21O	2356457250	JEPURWWNJXDOIJ-YXBKOPBNSA-N	348.395	1.975	30	1	EDEF	
COC1=C[C@H]2[C@@H]3N(C)C[C@@]34C[C@@]2(CC1=O)c1c4ccc(OC)c1O	2356730824	JGSRRXLGUSDJSP-YWCBWXAZSA-N	327.380	1.727	30	1	EDEF	
C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(OC)no3)nc21	72110030	UTHNXMSRQGNVMB-QMMMGPOBSA-N	328.332	1.650	30	1	EDEF	
CCN(C)c1ncc(C(=O)NCCOC)c(-c2ccc(C#N)cc2)n1	82159944	PQOPBVWWRLLORW-UHFFFAOYSA-N	339.399	1.848	30	1	EDEF	
C=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1C[C@H]37)N4C6	255250177	NZCDPOAGPNEXNJ-GNIKVMRDSA-N	327.424	1.321	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	13326401	MSTZNVVCBOEAGA-YYESSZKYSA-N	344.363	1.266	30	1	EDEF	in-man
C=C(C)[C@@H]1C(=O)C[C@@H](C)[C@@]2(O)[C@H]1C=C(CO)C[C@]1(O)C(=O)C(C)=C[C@H]12	14613253	BSVMBYATENQPHV-QEUCBDMBSA-N	346.423	1.334	30	1	EDEF	biogenic,in-vitro
C=C(C)C(=O)OCC1=CCC[C@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	1857627642	SVMXSRCNQMBQQS-SPCJURDBSA-N	348.395	1.832	30	1	EDEF	
CC(C)C1=C2C3=CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1=O	2356469790	BACAPWYIFVJCTR-AEEMCCEDSA-N	348.439	1.270	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@H](O)C[C@H]4CC(=O)C(=C[C@H]32)C(=O)O4)C1=O	2356691950	BYUKEFZLYIFNCB-UBRSESRLSA-N	330.380	1.596	30	1	EDEF	
C=C(O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356695092	STQKFHDZSADKCG-IATJYDTKSA-N	332.352	1.581	30	1	EDEF	
CO[C@]12Oc3ccc(O)cc3[C@@]1(O)C(=O)C=C(c1ccccc1)C2=O	1772633686	QJHUHEOIVVQFOE-RTBURBONSA-N	338.315	1.550	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(CO)=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	13324515	AFQQBXILQNQSCA-HLEMRYDMSA-N	348.395	1.832	30	1	EDEF	
O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc2ccccc2c1	169324662	WPRTUWBNZUSSTK-SFQUDFHCSA-N	327.365	1.786	30	1	EDEF	
CC(C)N(/C=N\c1ccn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)C(C)C	169359665	GYFKTPHLEZJCMH-HPRLFCLLSA-N	340.399	1.640	30	1	EDEF	
N#C[C@@H](/N=N/c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	169729582	MUVZUJCCIZMMNS-ATQAJOFPSA-N	343.368	1.949	30	1	EDEF	
C#CCN(C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857635308	GHGSTIIVVMKSAC-UHFFFAOYSA-N	329.433	1.034	30	1	EDEF	
CC(/C=N/N1C(=S)N[C@H]2[C@H]1N(C)C(=O)N2C)=C\c1ccccc1	1857763161	BSKFGLGGXQBTRL-IXKCSVNKSA-N	329.429	1.915	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@@H]3OC(=O)C(=C)[C@@H]13)[C@@](C)(O)C=C[C@H]2O	2356375571	CJDCNWKOLLJGEK-QYZMMVIXSA-N	348.395	1.280	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CC[N+](C)(C)CC2=O)[C@@H]1O	26286581	CSCCZXMNGDQPJG-SJORKVTESA-N	330.408	1.050	30	1	EDEF	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1C(F)(F)F	28704372	SCDLSCMENPIBCS-MNOVXSKESA-N	325.246	1.479	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)CC)[C@@H]12	2356590101	DJLNFYNRDOIZDJ-SQLHQHEXSA-N	336.384	1.665	30	1	EDEF	
N#C[C@H]1COCC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	221209738	PQXPVAUIAXLBHH-CABZTGNLSA-N	330.323	1.361	30	1	EDEF	
COCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)cc3)c(C#N)c2[nH]1	473247406	CQBYPPBCQWDYGJ-UHFFFAOYSA-N	343.774	1.728	30	1	EDEF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C#N)c2[nH]1	586940316	ZSHMMRYVBSQLEX-SECBINFHSA-N	330.373	1.208	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@H](C)[C@@H]1C=O)COC3=O	2356426890	JULJGGDHXHCDQR-LEOSRLSFSA-N	332.396	1.677	30	1	EDEF	
CSCCC(=O)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O	58631750	POPNGBKQPJVYFV-RAXLEYEMSA-N	332.381	1.495	30	1	EDEF	in-vivo
O=C(Cc1csc(NC(=O)c2cnc3ccccc3n2)n1)NO	28457373	AQPSVCZCLZRDIW-UHFFFAOYSA-N	329.341	1.387	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@@H](O)[C@H]1[C@H](O)[C@H]3[C@]64CC(=O)C5	2356754568	OAAYLXMGYIEWPR-WJXYPSETSA-N	329.440	1.268	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356629377	BUIOBTSUIYLOKG-QHJVRGJGSA-N	348.395	1.831	30	1	EDEF	
O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)NO	72183019	VOODIHXYCJVUOE-KGXGESDWSA-N	342.351	1.344	30	1	EDEF	
N#Cc1nc2nc([C@@H](N)Cc3ccc([N+](=O)[O-])cc3)[nH]c2nc1C#N	587270001	HJDRVMOCXJUHEM-JTQLQIEISA-N	334.299	1.247	30	1	EDEF	
C#CC=CCCC[C@@H](O)C=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356411300	LJVSFZWRHGCGBU-DHIUTWEWSA-N	348.442	1.800	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H]5C[C@]5([C@@H]34)[C@]2(O)C(=O)C1	2356418170	BUKXEXVZJPKXME-FNJUCIGASA-N	344.407	1.532	30	1	EDEF	
N#Cc1ccc(NC(=O)[C@@H](CCC(=O)O)NC(=O)C(F)(F)F)cc1	27314305	BVKPTAWUJKLCEO-SNVBAGLBSA-N	343.261	1.409	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356493647	AFQQBXILQNQSCA-TVEAVKIZSA-N	348.395	1.832	30	1	EDEF	
N#CCN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1	22940414	CYISVGZPABCHFN-LJQANCHMSA-N	327.428	1.385	30	1	EDEF	
CNC(=N)NC[C@]1(C)[C@H]2CC[C@H](C)[C@@]13C[C@@H](C=O)C(C(=O)O)=C3C2	2356589866	VTOXRCVJIZRFNI-ZFNAHCARSA-N	333.432	1.773	30	1	EDEF	
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC	40847898	DXSLXRLCHHIQGT-OLZOCXBDSA-N	330.425	1.782	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2ncnc(NN)c12	587913192	JZCRTOCBZXHWAL-UHFFFAOYSA-N	328.763	1.711	30	1	EDEF	
O=C1C=CC2(Oc3cccc4cccc(c34)O2)[C@H]2[C@H]1[C@@H](O)C=C[C@H]2O	13433742	LLKZNSIXLPVPBZ-JUUKFZBDSA-N	336.343	1.970	30	1	EDEF	biogenic
COC(=O)c1cccc(-n2nc3c(c(C#N)c2=N)CC(C)(C)OC3)c1	169730329	AFAVOURMIWHLCH-UHFFFAOYSA-N	338.367	1.861	30	1	EDEF	
O=C1[C@H](Cc2ccccc2)N[C@H](Cc2ccc(F)cc2)C(=O)N1O	33818904	WDIUAMCPLUJNOL-JKSUJKDBSA-N	328.343	1.696	30	1	EDEF	
C=CCO[C@@H]1O[C@H](CSc2ncn[nH]2)[C@H]2OC3(CCCC3)O[C@H]21	82156702	GRJFNTIMNJLNNT-FDYHWXHSSA-N	339.417	1.879	30	1	EDEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(N)C2=O	1857764525	WUIFSCIWGVBDNB-UHFFFAOYSA-N	339.145	1.429	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H]3OC(=O)C(=C)[C@@H]31)[C@@](C)(O)C=C[C@H]2O	2356375573	CJDCNWKOLLJGEK-XZAQHNEMSA-N	348.395	1.280	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2)CN1	53133275	QMIDPCJVTGIENJ-QEJZJMRPSA-N	329.360	1.252	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)[C@H]2C[C@H]2C1=O	58504737	MKTQQSFOHCYVKM-RBDSIQFVSA-N	341.367	1.569	30	1	EDEF	
CC(=O)OC[C@@]12C[C@H]3C[C@@H]([C@H]1C)[C@@]3(CC(=O)C=C(C)C(N)=O)CO2	2356721143	VVLXSLOJVMLHRZ-LAZKTPHBSA-N	335.400	1.372	30	1	EDEF	
O=[N+]([O-])c1cnc(-c2nc(/C=N/N3CCOCC3)cs2)s1	38816477	ZKUVRDHELJGVJZ-WLRTZDKTSA-N	325.375	1.841	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1	5572706	XLFZHGPPKSMYOB-VOJFVSQTSA-N	335.388	1.886	30	1	EDEF	biogenic
NC(=O)[C@@]1(c2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)NO	29135466	NIKMJLUIYYZWFB-MAUKXSAKSA-N	326.352	1.514	30	1	EDEF	
COc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	29318662	ABVNSFQLUCUMHN-XNTDXEJSSA-N	335.341	1.916	30	1	EDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@@]3(C)[C@@]1(C)[C@]21CO1	2356478101	RVOJMELIZZNGBE-JUZBDSPUSA-N	348.395	1.317	30	1	EDEF	
CC1=CC2=C(Cc3c(O)cc(C)oc3=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1	2356719812	JAICSOGYASYZMJ-FUHWJXTLSA-N	346.335	1.005	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	33830073	UPCTWJNMQCQZPT-HYZUSARASA-N	346.379	1.029	30	1	EDEF	in-man
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	15054374	FURNAFANILBDGW-OHIZHGFFSA-N	348.395	1.448	30	1	EDEF	biogenic
CCOC(=O)[C@H]1[C@@H](c2ccco2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	195462326	UCAZKOGHTSCQJD-RYPCIWMOSA-N	338.323	1.866	30	1	EDEF	
Cc1cc(O)c2c(c1)C[C@@H](O)C1=C2C(=O)c2c(O)ccc(O)c2C1=O	28541524	DMGKSWBAQZKXEJ-GFCCVEGCSA-N	338.315	1.862	30	1	EDEF	biogenic
N#Cc1nc2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2nc1C#N	587117810	HCMDPSDAEZDXEE-UHFFFAOYSA-N	332.249	1.554	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO	15111323	ZJDNVMACHSNZNN-QUUXKOAQSA-N	344.407	1.845	30	1	EDEF	biogenic,in-vitro
C=CCn1c2nc(-c3cc(C)n(C)n3)nc-2c2n(c1=O)C[C@@H](C)N2	169724904	ONXSAAKGTYBSMF-SECBINFHSA-N	325.376	1.254	30	1	EDEF	
C=CCCCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	28951438	JVPZFKPXWHKTKZ-UUAJXVIYSA-N	332.437	1.110	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N)CC[C@@]3(O)[C@H]1C5	114389287	UBCLWVBUOUMVQE-YIBUMMLISA-N	328.412	1.060	30	1	EDEF	
C[C@@H]1CC=CC(=O)[C@@H](O)[C@@H](O)CC=Cc2cc(O)cc(O)c2C(=O)O1	2356618979	PVEKMPNUMRVXDU-OVWKYPIYSA-N	348.351	1.297	30	1	EDEF	
N#CCNC(=O)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2	143879786	SZMFRSIFZYFUHP-KRWDZBQOSA-N	339.403	1.626	30	1	EDEF	
O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1cccc2ccccc12	169324661	BJUZWGZWNBYZJW-SFQUDFHCSA-N	327.365	1.786	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(CO)CC[C@H](OC(=O)[C@]4(C)CO4)[C@]3(C)CC[C@H]12	2356646080	PDGYHHFWUZYXNN-MGYLJIMESA-N	348.395	1.668	30	1	EDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CNCCNc1ccc(Cl)cn1	40976685	DBCZDTQNPPCANK-RYUDHWBXSA-N	325.775	1.199	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@H](O)CC=C(C)[C@H]2[C@H]1O	2356429769	HQDWHPAIBWZEEH-SSWGFDGUSA-N	338.400	1.362	30	1	EDEF	
C[C@@H](C#N)C(=O)N1CC[C@@H](C)[C@H](N(C)c2ncnc3[nH]ccc23)C1	66252354	HTHSDNKHQYZZDG-MBNYWOFBSA-N	326.404	1.791	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356322700	ZHUFJGRQVHLFRM-SUGIOPCTSA-N	346.379	1.641	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N\CCc2ccc(O)cc2)C[C@@H](C(=O)O)N1	100400309	LWXJBFFPVPUUSL-OFQHTINCSA-N	330.340	1.347	30	1	EDEF	in-vitro
C=CCc1c(C(=O)OC)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	28109435	HIWNRQBULBETFD-UHFFFAOYSA-N	329.139	1.929	30	1	EDEF	
C=CCc1cc(CC(N)=O)ccc1OC[C@@H](O)[C@@H](C)NC(C)(C)C	28768102	PEVFUYIITVZKSE-CZUORRHYSA-N	334.460	1.959	30	1	EDEF	
COC(=O)[C@H]1CC(=O)C=C(OC)[C@]12Oc1cc(C)cc(O)c1C2=O	15200239	PFEHFUJOCNGJHU-BMLIUANNSA-N	332.308	1.307	30	1	EDEF	biogenic
C/N=C(\NC#N)NCCSCn1nc(-c2ccccc2)ccc1=O	40466723	CCTDUXPMPKMDKO-UHFFFAOYSA-N	342.428	1.247	30	1	EDEF	
C=C1[C@@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@H]1[C@]42OC(=O)[C@]1(C)CC[C@H]2O	238759572	CCDAGOBBGYXCCT-RFRCXVPPSA-N	330.380	1.746	30	1	EDEF	
CC[N@@+]1([O-])C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	255985414	LJTKAUAKTFMWRP-OAQYLSRUSA-N	349.362	1.567	30	1	EDEF	world
CN1C(=O)c2[nH]c(C#Cc3ccccc3)nc2N2C1=N[C@@H]1CCC[C@@H]12	12360780	GDIFWTXCPSIEKG-KGLIPLIRSA-N	331.379	1.992	30	1	EDEF	
C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	28261273	HJDWPCLBBHHTIG-MVRDOSEYSA-O	326.416	1.899	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@@]1(C)O)[C@H]23	2356575813	CKFXJHJHEXJESP-ADAWSYLGSA-N	335.400	1.193	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)([C@@H](O)C[C@H]1O)[C@H]2[C@@H]3C(=O)O	70454933	ZGHAVKULRAPSKM-LYQBYBLHSA-N	348.395	1.107	30	1	EDEF	biogenic,in-vitro
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@@H]1[C@]2(C)C(=O)O[C@]31CC[C@@H]2O	85800291	RLZBXKKKLIYURW-ZTWJFJMFSA-N	348.395	1.107	30	1	EDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)C(C)C)CC/C=C(\CO)C(=O)C[C@@H]12	169349690	TXZUNEFLWSLHBF-IPKUPODESA-N	348.395	1.882	30	1	EDEF	
C#CCOc1ccccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1	1857612527	ZBGKIAPCBUNZJU-CPNJWEJPSA-N	328.393	1.965	30	1	EDEF	
C=C[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	13382848	BSKJBXMBXQAZIZ-HXUWFJFHSA-N	346.342	1.856	30	1	EDEF	biogenic
C=C(CO)C(=O)O[C@H]1[C@@H]2C(=O)C(=O)C[C@@H]2C[C@@H](C)[C@H]2C=CC(=O)[C@]21C	238767491	MZQIJCCLSMPUEX-SVUZITKPSA-N	346.379	1.022	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@H]1CO	95667620	XUAMIHNDPPLAKR-KURKYZTESA-N	342.420	1.965	30	1	EDEF	
CC(=O)N[C@]12C=CC(=O)C=C[C@H]1c1c(cc(O)c(O)c1O)C[C@H]2C	103186976	WLVIZDWMIUYCQM-IYYXKQCESA-N	329.352	1.649	30	1	EDEF	
COCC/N=C1/C=C(O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@@H]32)C1=O	100894683	UXRWOXKCLCYPFX-GQNGCSRVSA-N	345.355	1.383	30	1	EDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)CO[C@@H]2[C@@H]2C(C)=CC[C@H]12	2356556958	UQQBRVPVFILOGY-MTHXSQLBSA-N	346.423	1.923	30	1	EDEF	
Cc1cc(O)c2c3c1C(=O)[C@]1(O)C(=C3C(=O)C2=O)O[C@H](C)C1(C)C	2356789183	CZOQMSQUIWRKBA-MDTSDYNXSA-N	328.320	1.549	30	1	EDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@](O)(C1)CC2=C	238753935	KDFUKFZXLJXCPI-ZHEXZJMTSA-N	346.379	1.956	30	1	EDEF	
O=CC(C=O)c1ccc(-c2nc3cnnc(O)c3[nH]2)cc1[N+](=O)[O-]	587261572	DQAJAUNCGZQSTH-UHFFFAOYSA-N	327.256	1.115	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C[C@@H]3O[C@H]3C(COC(=O)C(C)C)=CC[C@H]12	2356430020	NGJFWNMOFJFTQV-NCOADZHNSA-N	348.395	1.690	30	1	EDEF	
CCCCCCCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O	4646291	QPGLIZFPRZQICS-ARFHVFGLSA-N	326.437	1.979	30	1	EDEF	
CCCC(=O)N1CC[C@@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	61904449	OFISFUBPUYXCQG-INIZCTEOSA-N	349.412	1.154	30	3	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@@]23CCCC[C@@H]2[C@]1(C#N)C(=O)N3	31900557	UXSIPYYTPPHKCY-OHDICMOHSA-N	331.379	1.891	30	1	EDEF	
C=C1C[C@@]2(OC1=O)C(=O)Nc1ccc(I)cc12	653893441	LRSPFPGAYHPQNP-LBPRGKRZSA-N	341.104	1.942	30	1	EDEF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@H](c2cc(C#CCO)cs2)N1	962905089	CKWJHVGYUBMYPZ-GOEBONIOSA-N	331.368	1.919	30	1	EDEF	
NS(=O)(=O)CCN/C(S)=N\c1c(Cl)cccc1Cl	29203379	WMWJRAXJSGCOQF-UHFFFAOYSA-N	328.246	1.789	30	1	EDEF	
COC(=O)c1cc(OC)c(O)c2occ(C(O)=CC(C)=O)c(=O)c12	2356546137	BFEBUAKVHSKRTL-UHFFFAOYSA-N	334.280	1.782	30	1	EDEF	
CC(C)(S)[C@@H](N/C=C1/N=C(Cc2ccccc2)OC1=O)C(=O)O	64633899	WGIWOHWWPXKJMS-STRFDMGBSA-N	334.397	1.777	30	1	EDEF	in-vitro
C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21	72109698	WPTSXIFWKZTXKU-VIFPVBQESA-N	341.375	1.396	30	1	EDEF	
CC(=O)[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	82061656	DGRZWMIHXNUUCJ-HOTGVXAUSA-N	345.399	1.925	30	1	EDEF	
N#Cc1nc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2nc1C#N	587177553	MRMQKWNLHRSXHE-UHFFFAOYSA-N	334.318	1.898	30	1	EDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)NC[C@@H]2C#N	587796581	PRJIFHSTISQZMR-CMCSKWMBSA-N	338.180	1.587	30	1	EDEF	
Cc1ccc2c(c1)[C@@]1(c3c(N)ccc4c3CCN1C4)[C@@H](C=O)C(=O)O2	962958319	OBFKGLGGVVWHNV-YWZLYKJASA-N	334.375	1.927	30	1	EDEF	
COC1=C/C(=C\NC[C@@H](C)N/C=C2\C=C(OC)C=CC2=O)C(=O)C=C1	103980286	QEEZRTYUYKHQLG-GDLVLUHNSA-N	342.395	1.660	30	3	EDEF	
CO[C@]1(C#CC(O)(c2ccccn2)c2ccccn2)CN2CCC1CC2	28563741	MGQGSHOWWMKMKS-HXUWFJFHSA-N	349.434	1.827	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356574332	WJDJGSFANBTCOF-QABOCENNSA-N	342.369	1.218	30	1	EDEF	
CC=CC(=O)O[C@@H]1[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@@](C)([C@H]1O)[C@]21CO1	2356829566	IZPRYDHDQDJCDG-WZWMFVLASA-N	348.395	1.317	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(CC[C@@H]1O)[C@H]2[C@@H]3C(=O)O	70454942	XPVLCCOOMVYREG-VBFWKCISSA-N	348.395	1.251	30	1	EDEF	biogenic,in-man
C#CCn1c(Cl)nc2c(N)nc(C#CC3(O)CCCCC3)nc21	144150805	SOZROBWZKBVOPV-UHFFFAOYSA-N	329.791	1.742	30	1	EDEF	
C=C(C)C(=O)[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	238730812	WPPJFAOGWLRIDB-MOOYOFQWSA-N	344.363	1.410	30	1	EDEF	
O=C1N[C@@H](C(=O)N2CCC[C@H]2C(=O)O)CCCCCC[C@@H]1CS	27302627	KVNNHDNMBPNJRB-UPJWGTAASA-N	342.461	1.447	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C	27436923	WGQMXVWHEDCVKS-FSHGXASVSA-N	340.460	1.236	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@]3(C)CO3)=C\C[C@H]12	195121539	LOUNGXZNOZNTTI-PXZOLVMPSA-N	348.395	1.835	30	1	EDEF	
CCO/C(O)=C(/[N+]#N)C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@@H]2[C@@H]1O	377844293	JBRLCDUTRGXQKV-WDMOLILDSA-O	336.368	1.695	30	1	EDEF	
N#Cc1ccc2c3c(n(C[C@H](O)CO)c(=O)c2c1)-c1ccccc1C3=O	473169979	PCKLUGKOBZDIPV-LBPRGKRZSA-N	346.342	1.438	30	1	EDEF	
O=C(/C=C1\NC(=O)c2ccccc21)NCc1ccc(C(=O)NO)cc1	1857553872	AGFSJQGLMRJCLE-DHDCSXOGSA-N	337.335	1.206	30	1	EDEF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H](OC(=O)C(=C)C)C2	2356343888	WNGDKMLYWZSVCB-IDJSLIICSA-N	344.363	1.877	30	1	EDEF	
NC(=O)[C@@]1(c2cccc(OCc3ccccc3)c2)C[C@@H]1C(=O)NO	29135462	NIKMJLUIYYZWFB-CRAIPNDOSA-N	326.352	1.514	30	1	EDEF	
CCCCCCCCC=C[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	2356817162	DIGMLNWYVRXXAT-ITWBUVANSA-N	326.433	1.446	30	1	EDEF	
C=C1C[C@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O	3842871	KARAYLKTZYZMLC-KRWDZBQOSA-N	346.770	1.897	30	1	EDEF	
COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@@H]2NCc2cccc(C#N)c2)cc1	2356287392	IEESMOYGDCRYEY-HAGHYFMRSA-N	338.407	1.934	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(O)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@H]21	2356572392	ZWBCHKNHAZXPCM-LCEIHVTHSA-N	346.379	1.956	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@@H](O)C(C)=CC[C@H]2[C@]1(C)C(=O)C1=C(O)NCC1=O	95562350	QLBLRBBMTXOYJH-XHKYUUOZSA-N	347.411	1.446	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@@]12CO2	169332011	IEOAUKTZIFIZRB-CXQHQRLHSA-N	337.372	1.023	30	1	EDEF	
Nc1ccc(-c2nnn(Cc3c(F)cc(C(=O)NO)cc3F)n2)cc1	1857607570	LHBOAIADGXZNHD-UHFFFAOYSA-N	346.297	1.368	30	1	EDEF	
CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@@H]1O[C@@H]12	2356451147	UPQMGPGUBWPRQV-UUKVCBHOSA-N	349.427	1.772	30	1	EDEF	
CC(C)(C)CC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	3949866	GPFKRRYSDWZMST-AESZEHBQSA-N	346.475	1.501	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\O)CC[C@@]3(O)[C@H]1C5	1772593011	HYVXNBHEYCFIRR-BWNJMVGKSA-N	342.395	1.563	30	1	EDEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(CCCC=O)nn2)O1	169353703	JCJJKTFMUQRPHY-SJORKVTESA-N	335.404	1.713	30	1	EDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C(=C)C(=O)OC)[C@@H](OC(C)=O)[C@H]12	2356383063	YBLQRFOQIFQRIO-DAQSZBFJSA-N	336.384	1.522	30	1	EDEF	
Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC(=N)N)cc1)[n+]2C	26826881	GNEXJGJZODTQGI-ZVBGSRNCSA-N	337.407	1.468	30	1	EDEF	
C[C@H](O)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@H]3[C@@](C)(O)C2=CC1	2356821709	GDXVZSSBJVVAEF-OPGIZZLQSA-N	347.411	1.253	30	1	EDEF	
Cc1cccc(/C(=N\O)[C@H](O)CN2CCN(c3ccccn3)CC2)c1	36475918	ICPYNMWGXFFVKR-RWNPKEDZSA-N	340.427	1.751	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(C)=C/[C@@H](O)[C@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	138208191	GMPAIJGBZPIKAZ-LOYCJOEVSA-N	348.395	1.590	30	1	EDEF	biogenic
C=C1[C@@H]2C=C3[C@H](C(=O)O)[C@H]4[C@@]5(C)C(=O)O[C@@]4(CC[C@@H]5O)[C@]3(CC2)[C@@H]1O	238750419	JTZFSLGTRUNHFY-LKPONIOHSA-N	346.379	1.027	30	1	EDEF	
CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1	13808922	JFVHZRLINAKREN-CQSZACIVSA-N	342.417	1.873	30	1	EDEF	
CC(=N)N1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	26251470	LRKZMAAORIFJMH-CTBOZYAPSA-N	330.384	1.285	30	1	EDEF	
C=C(C)[C@H]1CC(=O)C=C2C(=O)[C@H]3[C@@H]4[C@H](C[C@@]3(C)O)OC(=O)[C@@H]4[C@@H]2C1	238749465	NBNQTBIRANPTTL-PWENJLEFSA-N	330.380	1.596	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(N2CCOCC2)n1	587910672	MVGXAIOKDGFRJA-UHFFFAOYSA-N	344.802	1.957	30	1	EDEF	
O=C1C=CC(=CNNC2=NC(=O)[C@@H](Cc3ccccc3)S2)C=C1	13130567	HOEHSELASYCEAC-OAHLLOKOSA-N	325.393	1.900	30	3	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C(/C)OC2=O	169313404	FSAADCKCPUPCOH-DGFYBPSUSA-N	334.324	1.169	30	1	EDEF	
C/C(=N/O)c1ccc(NC(=O)Cn2[nH]c(C(F)(F)F)nc2=N)cc1	1857764648	KMGDJOXFBRZGHB-YXSASFKJSA-N	342.281	1.546	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(CO)=C2[C@@H]3OC(=O)C(=C)[C@H]3CC[C@@]21C	2356467027	ACBNGGPMOZZTFC-NPNMTCQASA-N	348.395	1.427	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104365916	VSDJZJDZDIIVFU-SVULOLDSSA-N	348.395	1.251	30	1	EDEF	in-man
NC(=O)c1ccc[n+](CCCCCCC[n+]2ccc(/C=N/O)cc2)c1	28572767	NKAACWIUZFIERJ-UHFFFAOYSA-P	342.443	1.819	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@H](C)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]12	15060217	LUUQJBCYJIHGPD-GAKOOSPXSA-N	348.395	1.138	30	1	EDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CN(C)CCc1ccccc1	29208127	IVXGBGBZNCCUKC-HNNXBMFYSA-N	348.399	1.486	30	1	EDEF	
C=C1C[C@](COc2cc(C(=O)O)n(C)n2)(c2ccccc2)OC1=O	26728660	VTCBZUJXZPRWTF-KRWDZBQOSA-N	328.324	1.896	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2CCCCCCC2)CN1	28816297	WXMOXVJRLOTECY-JYJNAYRXSA-N	332.448	1.272	30	1	EDEF	
CCN(CC)C(=S)N/N=C1\C(=O)N(CN(C)C)c2ccccc21	135986059	TZYQCERVNGJPQD-VKAVYKQESA-N	333.461	1.473	30	1	EDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](CC(C)=CC(=O)[C@H](O)CC(=O)C1)[C@H]2O	2356339169	GXIMRISCJWUCIN-QTXLCTLRSA-N	348.395	1.411	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@@H]23	52996713	NAYQCDKLRTWKAJ-JNHRWOMLSA-N	336.363	1.159	30	1	EDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2C=CC1=CCOC1=O	2356756449	HGHDAOIFBYJURD-LOBZHTCKSA-N	348.439	1.981	30	1	EDEF	
COc1cc(N/C=C2\C(=O)C(C)=NC=C2CO)cc(OC)c1OC	136902422	NAAZXPFHCZKRHB-JYRVWZFOSA-N	332.356	1.928	30	3	EDEF	
O=C1CNC[C@@H]2[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H](CO)N12	95797052	XPSHGEXNPFHUTP-SVFBPWRDSA-N	338.451	1.877	30	1	EDEF	
CCOC(=O)[C@H]1[C@H](c2ccco2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	263608552	UCAZKOGHTSCQJD-NENTXLIVSA-N	338.323	1.866	30	1	EDEF	
CCC/N=C1/c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C	1772643450	VYSDNXHDOWOZQE-HKWRFOASSA-N	332.795	1.758	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@@H](Cc2ccccc2)C(=O)NO)cc1	13520729	HBIQJOZNDMPMAG-HNNXBMFYSA-N	335.381	1.586	30	1	EDEF	
C#CCn1c(=O)c2c(nc(/C=C/c3ccsc3)n2C)n(C)c1=O	13776426	QNSIAJAOFJMHSM-AATRIKPKSA-N	326.381	1.299	30	1	EDEF	
CO[C@@H]1O[C@]2(OC)C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@@]2(O)[C@@]1(C)O	2356641547	TXXCMIRGHOXDGD-BMXJEEEXSA-N	328.405	1.182	30	1	EDEF	
CC1=CC(=O)C[C@]2(O)C3=C(C=C[C@@]12O)C(=O)c1c(O)cccc1C3=O	2002466	SFKKPGUZOCFOBH-MOPGFXCFSA-N	338.315	1.019	30	1	EDEF	biogenic
Cn1c(=O)c2c(cc(C#Cc3ccc(Cl)cc3)n2C)n(C)c1=O	95595573	BQZZHMQADDYTQL-UHFFFAOYSA-N	327.771	1.629	30	1	EDEF	
O=C1CNC[C@H]2[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H](CO)N12	95797053	XPSHGEXNPFHUTP-IRFCIJBXSA-N	338.451	1.877	30	1	EDEF	
CCS(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]1C#N	95897797	PVTCYFKHSMHODC-KSZLIROESA-N	346.452	1.696	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21	2356534534	LXINRHXYVUTAMQ-QZWWFDLISA-N	346.379	1.798	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)[C@@H]2C[C@H]2C1=O	253645721	MKTQQSFOHCYVKM-YIKOMLBNSA-N	341.367	1.569	30	1	EDEF	
C[C@H]1CC(=O)[C@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O	14616093	HRKDTQUJICJRIH-YEVOMEFESA-N	340.331	1.099	30	1	EDEF	
C#C/C=C/[C@@H](O)CCC/C=C\C#CC#CCCCC#CC#C[C@H](O)CO	14770726	MCGQEEDLOVPSRE-NWRJVERUSA-N	348.442	1.800	30	1	EDEF	
NC(=O)c1cc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)cc1	72105085	HDMGORFLLVQUMK-WSDLNYQXSA-P	348.406	1.265	30	1	EDEF	
C=C[C@H](O)C#CC#C[C@@H](O)[C@H](OC(C)=O)[C@H](O)CCCCCCC	136704531	TYSPCPWTSAFCRA-WJFTUGDTSA-N	336.428	1.554	30	1	EDEF	
O=C(O)C[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723546	WNEWTEWDXUCNDX-QRGHLMKCSA-N	343.299	1.002	30	1	EDEF	
CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	95587989	OVZZWTFJZUWGGM-QPSCCSFWSA-N	348.447	1.474	30	1	EDEF	
CCN/C(=N/S(=O)(=O)c1ccc2c(c1)NCC2)N1C[C@@H](CC)C=N1	115415586	NNRSFWTVDGRFEI-LBPRGKRZSA-N	349.460	1.636	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@H]1[C@H]2O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356617732	OLSLELPNBFYALP-OWMBAKBMSA-N	346.423	1.454	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)S[C@H]3C1	2356776506	UIEZBUHEBCJAMR-FHGNATFXSA-N	337.404	1.761	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C[C@H](O)C[C@@H]12	238742217	KBCXXLJWQCONND-RDEQHMOGSA-N	334.368	1.132	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)C1=O	587038512	KDKZFQUMZKLQEE-RXMQYKEDSA-N	338.780	1.163	30	1	EDEF	
COCCOCCOC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O	6385389	AQYHWKDZKIMLCP-UHFFFAOYSA-N	342.731	1.607	30	1	EDEF	
CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(C#N)cc1	28125746	UHSYGTGAUHQVDS-WFASDCNBSA-N	329.404	1.913	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1	95795047	OUKAGPBTRJAGIF-NLWGTHIKSA-N	333.391	1.484	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)/C=C(/C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]12	103584122	LXINRHXYVUTAMQ-XTLRTUJBSA-N	346.379	1.798	30	1	EDEF	biogenic,in-vitro
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccc(C#N)c2[nH]1	586940318	ZSHMMRYVBSQLEX-VIFPVBQESA-N	330.373	1.208	30	1	EDEF	
N#Cc1cc(-c2ccnc(NC(=O)[C@@H]3CN(C#N)CCO3)c2)ccn1	1857567826	KKVHUHRFLOQUGU-HNNXBMFYSA-N	334.339	1.136	30	1	EDEF	
COc1ccc(/C=C/C=N/N2C(=S)N[C@H]3[C@H]2N(C)C(=O)N3C)cc1	1857647223	UZJFISCKTXHADG-JKZLGQJNSA-N	345.428	1.534	30	1	EDEF	
C=C(CO)C(=O)OCC1=CCCC(C)=C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	2356452388	NMLGOWUQMSVVMQ-ULQDDVLXSA-N	348.395	1.593	30	1	EDEF	
CC(C)C1=C2C3=CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)[C@@H](O)C1=O	2356469793	BACAPWYIFVJCTR-XCZFOBESSA-N	348.439	1.270	30	1	EDEF	
CSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/N	39635966	NNUMTNFZUOHXCX-MHWRWJLKSA-N	346.250	1.491	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)CCN1CCCCC1	95898092	DNWBFORDJWKZCR-JENIJYKNSA-N	327.428	1.741	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@@H](C)[C@@H]1C=O)COC3=O	2356426892	JULJGGDHXHCDQR-UJYCAQBWSA-N	332.396	1.677	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@@]3(C)CO3)[C@@H]12	2356579679	HODJPTNZOVIAHD-WFXMFSGNSA-N	348.395	1.834	30	1	EDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)C([C@]3(C)OC=C(C(=O)O)C[C@H]3O)=C[C@@]21C	2356824426	GUUIDVPYVVFJMG-YIRJJEKYSA-N	348.395	1.727	30	1	EDEF	
C=C1[C@H]2C[C@]3([C@@H]([C@@H]4O[C@@H]42)[C@@]24CCCC(C)(C)[C@H]2[C@H](O)[C@]3(O)OC4)[C@@H]1O	238741389	CWWAQDJSWWUCSB-DCMNEVCKSA-N	348.439	1.213	30	1	EDEF	
CCO/C(O)=C(/[N+]#N)C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@@H]2[C@H]1O	377844281	JBRLCDUTRGXQKV-MISXGVKJSA-O	336.368	1.695	30	1	EDEF	
NC(=O)CO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1	1661805	TWQNFIKWTHRTKS-HPBPSMLHSA-N	334.335	1.682	30	1	EDEF	
C#CCN(C)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857745534	VFBYGRIXBHEZMJ-UHFFFAOYSA-N	343.460	1.076	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1	2356418175	BUKXEXVZJPKXME-VFEBXDNRSA-N	344.407	1.532	30	1	EDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	95099431	QKJHMSVYYFCUJP-VSTUCIPNSA-N	342.439	1.529	30	1	EDEF	biogenic,in-vitro
Cn1c(O)cc2c3c(C#N)c(N4CCCCC4)nc(N)c3c(N)nc21	957747941	WVHBSLQOGJUARN-UHFFFAOYSA-N	337.387	1.853	30	1	EDEF	
CN(C)C(=O)[C@](C)(O)C#Cc1cccc(-c2c[nH]c3c[nH]c(=N)nc23)c1	1857562116	UVFRTCWEBTUKIS-LJQANCHMSA-N	349.394	1.228	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)NC[C@@]2(O)CCOc3ccccc32)cc1	1258163520	OBUUPYNHCWEKGL-KRWDZBQOSA-N	344.392	1.507	30	1	EDEF	
CCC=C(C)[C@H](O)[C@@H](C)C(=O)NCC(=O)C(C)=C[C@H](C)C(=O)O	2356346867	AQFDZTJTXSTJTC-GUTXKFCHSA-N	325.405	1.692	30	1	EDEF	
CCCCCCN1C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H]1CS	26276771	AEUUTYUOXUWBSW-LSDHHAIUSA-N	335.473	1.830	30	1	EDEF	
C=C(C)[C@H]1CC[C@]23O[C@H]2[C@@H](C[C@@]2(C)CC(=O)[C@H](CC(=O)C1)O2)OC3=O	101669814	UPEDUUAKRNJERO-LJTKAQPESA-N	348.395	1.892	30	1	EDEF	
C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356721928	SNZSZUZAZMJWIW-UHROWECESA-N	348.395	1.668	30	1	EDEF	
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@H](O)[C@@H]3CCC(=O)[C@H](C)CCC4=O	2356795551	MFAGXEYKZNBHOW-OLKGOIODSA-N	348.395	1.690	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(C[C@@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85800218	ZRNQDBNUGCCKBO-JFSFRENGSA-N	348.395	1.107	30	1	EDEF	in-man
Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@]21NCCc2ccc(O)cc21	963328517	HFWBOXXOEGXSJI-WMZOPIPTSA-N	340.335	1.654	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	5734582	VPZCKRKZFRCZMX-FINWQXJNSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
COc1ccc(N2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)cc1	3455746	HTSCLTLBQUIIDG-UHFFFAOYSA-O	349.414	1.728	30	3	EDEF	
COCCOCOc1cccc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)c1	103273860	VWMWUYWYAXJFLA-MSUUIHNZSA-N	347.367	1.529	30	1	EDEF	
C#C/C=C\CCCC/C=C\C#CC#C[C@@H](O)CCC#CC#C[C@@H](O)CO	39137913	YNMSRNKEPGAFHQ-POAPXRFFSA-N	348.442	1.800	30	1	EDEF	
COC(=O)[C@H](CS)NC(=O)/C=C/c1cc(OC)c(O)c(OC)c1	82149777	BZJFRFPPPXYYON-YEZKRMTDSA-N	341.385	1.010	30	1	EDEF	
Cc1cc(C#Cc2nc3[nH]c(=N)[nH]c(Cl)c-3n2)ccc1[N+](=O)[O-]	587262120	NCUKYLBGOCDUNM-UHFFFAOYSA-N	328.719	1.987	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@H]4[C@H](C)C[C@@]3(OC2=O)[C@@H](/C=C/C1=O)[C@H]4O	103031702	FNEADFUPWHAVTA-HMEZXCPTSA-N	346.379	1.322	30	1	EDEF	
CC=C(Br)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@@]3(O)C1=O	2356722844	RKJJPBKKHSHSSQ-HERUPUMHSA-N	327.174	1.867	30	1	EDEF	
CC(C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1)=C[C@@H](C)CCO	2356732318	AROQRNPRGIWLRE-AGRHKRQWSA-N	332.396	1.926	30	1	EDEF	
N/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS	39635974	AAIYXSVMDBVZTF-OQLLNIDSSA-N	332.223	1.058	30	1	EDEF	
O=C(CCc1ccc(O)c(O)c1)N[C@H](Cc1ccccc1)C(=O)NO	95588373	ZCLPSRKJIIJBOB-CQSZACIVSA-N	344.367	1.263	30	1	EDEF	
N/C(=N\O)Nc1ccc(C(=O)c2ccc(N/C(N)=N/O)cc2)cc1	95584444	ANLDSNHICZMFKH-UHFFFAOYSA-N	328.332	1.149	30	1	EDEF	
O=C(N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1	299821653	LGMNTGBSDLNSAJ-MRXNPFEDSA-N	336.351	1.849	30	1	EDEF	
O=C(/C=C/c1cccnc1)N[C@@H]1CCc2ccc(C(=O)NO)cc2C1	113844614	VBUXSOAWYYYHLJ-DLGAGEGBSA-N	337.379	1.888	30	1	EDEF	
COC(=O)c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)ccc1O	29044118	PNHRBJNNTMXBDP-REZTVBANSA-N	343.295	1.325	30	1	EDEF	
N/C(=N\O)c1ccc(-c2cncc(-c3ccc(/C(N)=N/O)cn3)n2)cc1	96938472	CYBNTGDYVHEVRF-UHFFFAOYSA-N	349.354	1.395	30	1	EDEF	
O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@H]1C[C@@]34C[C@@H](N2)SC4=CC1=O	5600522	QYJUINXANIOBKV-XYVASLDOSA-O	336.396	1.114	30	1	EDEF	
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc(O)c(OC)cc42)C3=CC1=O	15216580	FBCNBECEGOCMPI-LIRRHRJNSA-N	327.380	1.938	30	1	EDEF	biogenic,in-vitro
C=C(C)C(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	2356738039	SVMXSRCNQMBQQS-MEXWJNSZSA-N	348.395	1.832	30	1	EDEF	
CC1=CC(=O)C[C@H]2[C@H]1CC[C@@H](C)[C@]21C[C@H](C2=C[C@H](O)OC2=O)OC1=O	137394559	KDHLKFOOPWLPCD-BYZBFRMOSA-N	346.379	1.671	30	1	EDEF	
CC[C@H](C)n1c(O)c(/C=N\CCN2CCOCC2)c(O)nc1=S	1779673420	OPTYIAFJJVLXPF-OKHBPPCESA-N	340.449	1.746	30	1	EDEF	
C#CCN(C)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F	2356289910	DDNJMMVESGHSML-HOTGVXAUSA-N	331.391	1.169	30	1	EDEF	
O=C1Nc2ccc(C(=O)NCCO)cc2/C1=C1/Nc2ccccc2C1=O	102185720	IICYFUJYTBURKZ-NXVVXOECSA-N	349.346	1.380	30	1	EDEF	
C=CCCCCCCCCCO[C@@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	28951442	SBLFNCFOPSNDNY-WRQOLXDDSA-N	332.437	1.110	30	1	EDEF	
COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2OC(C)=O	3946427	OOXFQLGEGVNXBG-KDOFPFPSSA-N	344.319	1.615	30	1	EDEF	biogenic,in-vitro
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN[C@H]3CCOC3=O)C(=O)O[C@@H]1C2	82051319	YIFZMGBQYCFNEZ-QYZMMVIXSA-N	349.427	1.419	30	1	EDEF	
CCOC(=O)[C@H]([C@H]1CCCc2nc3nc(O)nc(O)c3cc21)[N+](=O)[O-]	587556589	XSANHSILRXVGEX-CPCISQLKSA-N	348.315	1.064	30	1	EDEF	
C#Cc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	66104015	YCUMLJVNWYDUHG-QGZVFWFLSA-N	333.395	1.072	30	1	EDEF	
CNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)c(F)c1	66066414	RCFVOPAUMWEESB-CGOBSMCZSA-N	334.311	1.722	30	1	EDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@H](OC(C)=O)[C@](C)(O)C1)C2=O	2356692926	PRZYHPLIQBYLCZ-KBXCAEBGSA-N	346.335	1.553	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356743660	UQAGZQADCUJYDW-CKCGYELASA-N	348.439	1.246	30	1	EDEF	
CC(/C=C/C(=O)NO)=C\[C@H](C)S(=O)(=O)c1nc(C)cc(C)n1	66258981	HUYQPEKUALVXKZ-MQQNCZSLSA-N	325.390	1.264	30	1	EDEF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)C1=C(O)OC=C(C)C2=O	13379217	IZQHCNBBAMXYTQ-INIZCTEOSA-N	332.264	1.152	30	1	EDEF	biogenic
COC1=C(C)C(=O)O[C@@]12C(=O)C(C)=C1CCCCN3C(=O)CC[C@]132	14715287	HKTYWBZUTFHGKL-MSOLQXFVSA-N	331.368	1.647	30	1	EDEF	biogenic
N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1	221182127	OWCJFUQFNJPKER-DOMZBBRYSA-N	336.355	1.698	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=C[C@@]3(O)C(=C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238781896	ZRZIRCKBDMOKBF-ZXLUBNEZSA-N	348.395	1.280	30	1	EDEF	
C=CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2cccc(C)c21	1772590850	WREQDJMVHYGUGT-UHFFFAOYSA-N	343.427	1.962	30	1	EDEF	
C#CCOCn1cnc2c(Sc3c([N+](=O)[O-])ncn3C)ncnc21	13220289	VCISZBHTRAJTOY-UHFFFAOYSA-N	345.344	1.227	30	1	EDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](N)CO)c21	14947108	AEKRDXUBYIUNBW-BKLZJWBFSA-N	341.342	1.326	30	1	EDEF	
Cn1cc[n+](C)c1COc1ccc(/C=N/NC(=N)N2CCCC2)cc1	26834104	MJQNCPGLOIGPLH-DEDYPNTBSA-N	341.439	1.383	30	1	EDEF	
CN1C(=O)C=C(N2CCC[C@@H](N)C2)[C@H](Cc2ccccc2C#N)C1=O	100065296	OVBSAAXSQVSRDA-CVEARBPZSA-N	338.411	1.023	30	1	EDEF	
NC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)NO	29135305	KJHGYXBQRZPENB-QFBILLFUSA-N	340.379	1.805	30	1	EDEF	
C=C[C@@H](COC(C)=O)NS(=O)(=O)c1ccc(Br)cc1	36376070	KXICTUOOIPZXCI-NSHDSACASA-N	348.218	1.845	30	1	EDEF	
COc1cc(C(=O)O[C@H](C(N)=O)[C@]2(C)CO2)c2cccc(C)c2c1	14490596	KDYGKLQSWCCUFT-QAPCUYQASA-N	329.352	1.956	30	1	EDEF	biogenic
O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccnc1)C2)NO	72178023	ULKSZHJUNHCCEV-GQCTYLIASA-N	345.380	1.305	30	1	EDEF	
CCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	43511552	HGLUMQANJFGJJO-DZVNLGKHSA-N	348.480	1.724	30	1	EDEF	
CCOC(=O)N[C@](/N=C1/NCCS1)(C(=O)OCC)C(F)(F)F	5831884	SOZVKQFLVNGWAT-SNVBAGLBSA-N	343.327	1.247	30	1	EDEF	
C[C@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	52996722	MVPDATBKVYTOSO-QXKQMHMISA-N	348.374	1.255	30	1	EDEF	
Cc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CC/C2=N\Nc1ccccc1	40465813	GRBZOZQWZZDICK-HAPKSXPGSA-N	325.372	1.822	30	1	EDEF	
CC1=CC(=O)[C@@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O	85731766	DFUNAHPEGKMQTE-RTBURBONSA-N	338.315	1.019	30	1	EDEF	
C#CC[N+]1(C)[C@@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H](O)C2	12478079	JQICIHDXPAIITB-YFGPKMHZSA-N	344.431	1.050	30	1	EDEF	
CCCCCCC[C@@H](CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	169622911	ULYNCQBACUVFJM-BWWSFHHKSA-N	334.409	1.034	30	1	EDEF	
CN1[C@H]([C@@H]2CS/C(=C3/C=CC=CC3=O)N2)SC[C@]1(C)C(=O)O	38175202	HIKAKPGMRFRQTC-SPIBYBRHSA-N	338.454	1.446	30	1	EDEF	in-vitro
COC(=O)C(C)(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N	95581747	MFPQVOTVLZCRTA-UHFFFAOYSA-N	342.355	1.469	30	1	EDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)C(=O)NC[C@H]2C#N	587796583	PRJIFHSTISQZMR-XOHTZPTOSA-N	338.180	1.587	30	1	EDEF	
COc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)NO)cc1	13764073	YPCPCLGFXANQDQ-UHFFFAOYSA-N	330.406	1.237	30	1	EDEF	
C=CCOC(=O)[C@@H]1C(C)=Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1	169686796	SWEAHLXDFCYSCV-CHWSQXEVSA-N	339.351	1.647	30	1	EDEF	
CN1C(=O)C(C(=O)C=CC=CC=CC=CC=CC(=O)O)=C(O)[C@H]1CO	2356571938	JWMMRFJVCAEZOC-CYBMUJFWSA-N	345.351	1.066	30	1	EDEF	
O=C1C2=C3[C@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=C[C@H]1O	2356810744	BAZATLMUAAXQTR-MLQYEUHMSA-N	339.420	1.448	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257389090	BQOOPWCLYXZXSL-DAJBWMIDSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
COc1ccc([C@@H](CCC(=O)N(C)O)P(=O)(O)O)cc1OC	299836270	MTKVPWZBCNHJJD-GFCCVEGCSA-N	333.277	1.550	30	1	EDEF	
N#Cc1ccccc1NC(=O)[C@@H](CC(=O)O)NC(=O)C(F)(F)F	29406267	ALLJGPJOIPOAJJ-SECBINFHSA-N	329.234	1.019	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]34O)[C@@H]2C(=O)C1	2356803257	WWLJVXRTIZAVLV-AXBXVSCFSA-N	346.423	1.923	30	1	EDEF	
COc1ccc2c(c1)CCN(S(N)(=O)=O)[C@@H]2c1ccc(C#N)cc1	73168966	SNJLVOCGMPKNAZ-QGZVFWFLSA-N	343.408	1.718	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@H](C)CN2	82210721	ROONRHWOTISWHG-LLVKDONJSA-N	328.372	1.500	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257386819	BKBYHSYZKIAJDA-JJMTUCFQSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	166161534	OFFWLZVJUHOBDO-RYZCGJKXSA-N	348.395	1.651	30	1	EDEF	
NC(N)=NC(=O)CCCCCCCCCCCCC(=O)N=C(N)N	28956629	GROPQFXULGNOTP-UHFFFAOYSA-N	340.472	1.268	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356322699	ZHUFJGRQVHLFRM-MWSYASNHSA-N	346.379	1.641	30	1	EDEF	
C=CCN1CCN(/C(=N\O)c2cccnc2OCC(F)(F)F)CC1	72183402	HCVDAPDZORSJEC-MOSHPQCFSA-N	344.337	1.962	30	1	EDEF	
Cc1cc(C)n2nc(/C(O)=N/S(=O)(=O)c3ccccc3C)nc2n1	42242755	GTSYHVVKQPZKOF-UHFFFAOYSA-N	345.384	1.743	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(CO)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	238735678	CXDFJLQIPUJSIX-YINPGZOOSA-N	348.395	1.593	30	1	EDEF	
COc1cc(O)c2c(=O)oc3c(c2c1)[C@](C)(O)C(Cl)=C(O)C3=O	2356334172	ATVFPTGTIZZMLF-HNNXBMFYSA-N	338.699	1.919	30	1	EDEF	
C=C1[C@H]2C=CC(=O)[C@@](C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)(O)[C@H]34)(C2)[C@@H]1O	2356491160	DTCAYZSGTFVMFV-OFOBQULTSA-N	346.423	1.922	30	1	EDEF	
O=C(C[C@@H]1Sc2ccccc2N(C[C@H]2CCCCO2)C1=O)NO	29248036	BFCGFXSRRAZSEW-RISCZKNCSA-N	336.413	1.959	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@]34O)[C@@H]2C(=O)C1	2356803258	WWLJVXRTIZAVLV-RSMUXPGISA-N	346.423	1.923	30	1	EDEF	
Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1	13472377	YIDPKVMGJZGOCE-MRXNPFEDSA-N	346.408	1.616	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@@]3(C)CO3)=C\C[C@H]12	13585333	LOUNGXZNOZNTTI-DANFVBESSA-N	348.395	1.835	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(/C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	15952349	LXINRHXYVUTAMQ-LKRACONXSA-N	346.379	1.798	30	1	EDEF	
NC(=NO)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2F)cn1	1857647073	BDBDBWBBPIUNFQ-LLVKDONJSA-N	346.318	1.300	30	1	EDEF	
COC(=O)C[C@@H]1C(=O)C=CN(CCc2ccc(OC)c(OC)c2)C1=O	957728372	SINMYBIGUOSNBL-CYBMUJFWSA-N	347.367	1.351	30	1	EDEF	
COC1=CC(=O)[C@H](O)[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O	1772597492	OOGIHUNMIKQPBM-CPQOQLRJSA-N	334.324	1.128	30	1	EDEF	
C=CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1OC	2356293871	LOHVBTVXZXUBIM-ZBFHGGJFSA-N	331.416	1.249	30	1	EDEF	
COC(=O)C(C)=CC[C@@]12CCN(C)[C@H]1N=C1C=C(OC)C(=O)C=C12	2356497864	BCPYMUNICRSYEX-MSOLQXFVSA-N	330.384	1.638	30	1	EDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12	169312170	ORRRPUSEMSKTEW-RYUDHWBXSA-N	326.331	1.427	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]2C1=C	2356387392	RIFOVMPSSRBHJS-MCKAYZRLSA-N	348.395	1.138	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	103240335	OLSLELPNBFYALP-CRVIWPIJSA-N	346.423	1.454	30	1	EDEF	
CN(C)CCCN(C)c1nc(N(C)CCC#N)c2c(ncn2C)n1	1911581593	LWBJWZVHFCBFLJ-UHFFFAOYSA-N	330.440	1.101	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccc(N)c(S(N)(=O)=O)c1	587918529	VPXRFVBNKZFUEY-UHFFFAOYSA-N	336.800	1.978	30	1	EDEF	
COC(=O)[C@@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@]31CCN2C	2356472802	JSKSWQWMXBBTFW-OALUTQOASA-N	341.363	1.422	30	1	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@H](O)CCC3)C(=O)C=C(OC)C2=O	29344304	DFNREPMFTZBEAM-SNVBAGLBSA-N	348.355	1.471	30	1	EDEF	
C#CC=CC[C@@H](O)CCC=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356798882	SYVIGVQZDPWYFD-DHIUTWEWSA-N	348.442	1.800	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	5663253	LOILTCBRRAVDAF-QWZPRUKQSA-N	348.395	1.870	30	1	EDEF	
CCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1	169344617	ISVWEEUSUKZALX-YESZJQIVSA-N	340.468	1.632	30	1	EDEF	
C/N=C(/NC#N)NCCCCn1nc(-c2ccccc2)cc(C)c1=O	27211301	ZGDWKHPCGIDVAT-UHFFFAOYSA-N	338.415	1.645	30	1	EDEF	
CC(C)CCC(=O)NC[C@@H]1CC[C@H](NC(=O)C[C@@H](C)C#N)[C@H](O)O1	1911584334	HJRHXESNHFSKQP-XJIUQZFPSA-N	339.436	1.071	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@]3(C)OC(=CC3=O)/C(C)=C\[C@@H]3OC(=O)[C@]1(C)[C@H]32	238776802	YEIAHHGCPUIGOQ-VKVGBSSISA-N	346.379	1.790	30	1	EDEF	
COc1ccc(C(=O)/C(=N\C(C)C)n2ncc(C#N)c2N)c(OC)c1	299828968	JRJTWAIBAVOKAP-HEHNFIMWSA-N	341.371	1.892	30	1	EDEF	
COC1=CC2(C=C(OC)C1=O)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587440545	BTFJVLXKXYXUJT-LLVKDONJSA-N	328.320	1.825	30	1	EDEF	
NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3cccc(CO)c32)cc1	169685129	WRFJUJGCTXCUTK-VFJJTOLMSA-N	345.380	1.265	30	1	EDEF	
CCOC(O)=C([N+]#N)C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2[C@@H]1O	1857624070	JBRLCDUTRGXQKV-GYSYKLTISA-O	336.368	1.695	30	1	EDEF	
CC(=O)OCCOCNC(=S)N/N=C/c1ccc2ccccc2n1	17213796	MUIVGBGZEDGZOI-VCHYOVAHSA-N	346.412	1.570	30	1	EDEF	
C[C@]1(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)COCC(N)=N1	113658735	PVDUHQIYHKAWGX-GOSISDBHSA-N	335.367	1.808	30	1	EDEF	
O=C(NO)c1cnc(N2CCN(C(=O)Cc3ccccc3)CC2)s1	28963556	DJCQNVKFKIZHMT-UHFFFAOYSA-N	346.412	1.153	30	1	EDEF	
CO/N=C(\Cc1ccc(O)c(Br)c1)C(=O)NCCS	30741105	KNVICGMBVBPNJG-XNTDXEJSSA-N	347.234	1.746	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNC3CC3)[C@H]2F)C1=O	40776272	PQOMMALVHVKXBM-HUUCEWRRSA-N	336.338	1.624	30	1	EDEF	
CC(C)C[C@H](NC(=O)OCCOc1ccccc1)C(=O)NCC#N	82065237	ZWPIMPTWIXNKOR-HNNXBMFYSA-N	333.388	1.846	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](C(=O)/C(=C/CO)CO)[C@@H]12	238765437	DYOLWJHGBLMXRV-RWOGOPBDSA-N	344.407	1.867	30	1	EDEF	
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(OC(C)C)cc1	13764061	HBUCOYMWRVERSG-UHFFFAOYSA-N	344.433	1.626	30	1	EDEF	
N#C[C@H]1C[C@H](O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	205054036	ORNNCMDCJKDEKD-UXIGCNINSA-N	325.372	1.951	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356383469	NVAKZXVVXNMSDA-DROBUYGGSA-N	346.423	1.454	30	1	EDEF	
C[C@@H]1CO[C@@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996783	ZBAZBVDEVURBES-OYBNVQJLSA-N	345.330	1.056	30	1	EDEF	
C=C1C/C(=C/C)C(=O)O[C@@H]2C=CN3CC[C@@H](COC(=O)[C@@]1(C)O)[C@H]23	238740567	PHMRVSMVJKXEEJ-JYIVDZHWSA-N	333.384	1.316	30	1	EDEF	
COc1cc(C(=O)O[C@H]2[C@@H]3O[C@]3(CO)[C@H]3[C@@H](C)OC=C[C@@H]23)ccc1O	2356330062	DVELQCYNMSLGKX-OQMZKMNLSA-N	348.351	1.235	30	1	EDEF	
CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@](C)(O)C(=O)C2=CO1	8860614	SDJNOXGCSKOOTC-SFHVURJKSA-N	349.383	1.919	30	3	EDEF	
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC(=O)OC	40380778	VWTYFFBYTYXQJA-HNNXBMFYSA-N	326.370	1.769	30	1	EDEF	
C/C(=N\NC1=NC(=O)[C@@H](C)S1)c1ccc(N2CCOCC2)cc1	96927929	YJXBVQNXSDPSOL-MBNTZHJCSA-N	332.429	1.855	30	1	EDEF	
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(S(C)(=O)=O)[C@@H]2CO)cc1	95898152	COUPNDMEVDHIHS-ZACQAIPSSA-N	332.425	1.450	30	1	EDEF	
CC(/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1)=C\[C@H](C)CCO	230076479	AROQRNPRGIWLRE-DWPBOSEJSA-N	332.396	1.926	30	1	EDEF	
CC1=CC2=C(Cc3c(O)cc(C)oc3=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	299831261	JAICSOGYASYZMJ-WMZOPIPTSA-N	346.335	1.005	30	1	EDEF	
CCO[P@@](=O)(c1ccc(OC)cc1)N1CCC[C@@H]1C(=O)NO	13472505	MDDQQIMYYBMNMU-DMZKTXOQSA-N	328.305	1.520	30	1	EDEF	
CN(C)CC(=O)C1=CCC(C)(C)C[C@H]1OC(=O)c1ncc(C#N)[nH]1	169701498	MVNISFFOUSTBHQ-CQSZACIVSA-N	330.388	1.684	30	1	EDEF	
C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N[C@H](C)C(=O)N12	2356323495	LNQGVLLVNIPEPY-NRYBGFRQSA-N	341.411	1.327	30	1	EDEF	
COc1ccc(-c2nnn(CC#CI)n2)cc1	3596924	XAPJGEFYCBBFND-UHFFFAOYSA-N	340.124	1.745	30	1	EDEF	
C[n+]1c(COc2ccc(/C=N/NC(=N)NO)cc2)cn2ccccc21	26833806	KDMWXSYRFBKYRX-VXLYETTFSA-N	339.379	1.180	30	1	EDEF	
N#CCNC[C@H]1CC[C@H](N2CNC(=O)c3c[nH]c4nccc-4c32)CC1	1772604986	QJSOTLCIRVDDGS-JOCQHMNTSA-N	338.415	1.694	30	1	EDEF	
O=C(C[C@@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)NO	13808887	WNJIUSSQZBGXRU-HNNXBMFYSA-N	349.364	1.826	30	1	EDEF	
O=C1C=C[C@@]2(O)OC[C@@H]3C=C4O[C@@H]5OC6(CCCCC6)O[C@@H]5[C@@H]4[C@@H]2[C@@H]13	103109771	GDCVGUSFNRPOAZ-INTATETHSA-N	346.379	1.639	30	1	EDEF	
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1	299822871	PGHJYUATTUXMSH-CYBMUJFWSA-N	332.360	1.944	30	1	EDEF	
CN(C)CCN1C(=O)CC[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	299843511	SSMMSFXPTMZBTB-MSOLQXFVSA-N	326.444	1.685	30	1	EDEF	
CN(Cc1nc2cc(F)cnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929372	UJMQVQZSORJWCR-UHFFFAOYSA-N	345.359	1.789	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	169321451	WGQMXVWHEDCVKS-SDAIQNRTSA-N	340.460	1.236	30	1	EDEF	
CCCCCCCCCCOC[C@H]1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	200313221	IRTVAJAVLUOQFZ-UUAJXVIYSA-N	334.453	1.598	30	1	EDEF	
C=CCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1OC(F)(F)F	3817931	FYUILIYKLULJCT-VIFPVBQESA-N	346.261	1.801	30	1	EDEF	
COCCN/C(N)=N\c1nc(-c2ccc(CNC(C)=O)o2)cs1	3923006	GQJZFZVFVNHTAX-UHFFFAOYSA-N	337.405	1.221	30	1	EDEF	
NS(=O)(=O)c1cccc2c1C(=O)C=C(Nc1ccccc1)C2=O	103132619	ONXALQIIWSRRHL-UHFFFAOYSA-N	328.349	1.709	30	1	EDEF	
COCCOCOc1ccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)cc1	103273967	YYTFDKWOPMIHGD-MSUUIHNZSA-N	349.383	1.775	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C=O)(C(=O)O1)[C@H]2[C@H]3C(=O)O	2356726600	YEZQBXWOKOGXBM-DLMPKCDMSA-N	346.379	1.459	30	1	EDEF	
N#CCC(=O)N1CC(F)(F)[C@@]12CCN(c1ncnc3[nH]ccc13)C2	167927930	PQJZDRGCMDQMMR-AWEZNQCLSA-N	332.314	1.298	30	1	EDEF	
CN1CCC2=CN(C)[C@@H]3C(=O)C(NCCc4ccc(O)cc4)=CC1=C23	2356825103	HBYANTAAZWGYDJ-IBGZPJMESA-N	337.423	1.778	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](C(=O)[C@H]4O[C@]45C(=O)CCC[C@]35C=O)[C@@H]1CCC2=O	211317423	DHXBBCOZVQCHSW-DLSIVFQLSA-N	330.380	1.657	30	1	EDEF	
CCO[P@](=O)(O)[C@H](N[C@@H](CS)C(=O)O)c1ccccc1O	73197465	DNVXNOAVYRTSSQ-ONGXEEELSA-N	335.318	1.585	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C/CC/C(C)=C\[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	238764047	NMLGOWUQMSVVMQ-LBUOKJBQSA-N	348.395	1.593	30	1	EDEF	
C[C@H]1CCN(C(=O)[C@H](C)C#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	169306740	HTHSDNKHQYZZDG-SCRDCRAPSA-N	326.404	1.791	30	1	EDEF	
COC1=C/C(=C/NNc2nnc3c(n2)[nH]c2ccccc23)C=CC1=O	13125068	AQKSBOFZXGEFPL-MDZDMXLPSA-N	334.339	1.976	30	3	EDEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCC3)c(F)cc1OCC2	205787610	NBQFUXCJBIMUNM-UHFFFAOYSA-N	341.342	1.447	30	1	EDEF	
N#Cc1cccc(-c2ccnc(NC(=O)[C@H]3CN(C#N)CCO3)c2)c1	1857570959	IJZANVYABZUAMF-MRXNPFEDSA-N	333.351	1.741	30	1	EDEF	
CC/N=C(\NCC)N/N=C/c1ccc(/C=C/c2n(C)cc[n+]2C)cc1	26821385	WMXLVRNBFURJNO-UHFFFAOYSA-O	339.467	1.929	30	1	EDEF	
C[C@@]1(C=O)[C@H]2CC=C3C[C@H](C(O)(CO)CO)CC[C@H]3[C@H]2CC[C@H]1O	2356678565	LBIMNJHMFABCIU-PDCGBLAGSA-N	338.444	1.041	30	1	EDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CF	215747996	WXSRVVZLLPDJNW-KRWDZBQOSA-N	347.321	1.253	30	1	EDEF	
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@@H]2O[C@H]32)cc1	2356389983	NCTQHEIGOUNMQS-ATLSCFEFSA-N	330.336	1.281	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800274	RAXXBLUAHMNNDW-GEXQUTOHSA-N	330.380	1.912	30	1	EDEF	in-man
CO/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	146166850	KNZUCVGOSRJZOV-VWYXOQOVSA-N	330.384	1.179	30	1	EDEF	
CCOC(=O)[C@H]([C@@H]1CCCc2nc3nc(O)nc(O)c3cc21)[N+](=O)[O-]	587556590	XSANHSILRXVGEX-HQJQHLMTSA-N	348.315	1.064	30	1	EDEF	
Cn1c(/C=C/c2ccc(/C=N/NC3=NCCN3)cc2)c[n+]2ccccc12	6072351	XBIWCMXKGOVCST-XVBMEUPUSA-N	345.430	1.817	30	1	EDEF	
COC1=C/C(=C/Nn2c(SC)nnc(C(C)(C)C)c2=O)C=CC1=O	13130455	ONWGIXDWPRNSQV-MDZDMXLPSA-N	348.428	1.754	30	3	EDEF	
CC(C)(CNc1ccc(C#N)cn1)NCC(=O)N1CCC[C@H]1C#N	13522968	CPYUYVRELYDHIL-AWEZNQCLSA-N	326.404	1.248	30	1	EDEF	
CC(=O)O[C@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C=C(N1CC1)C3=O	13558528	WPACWXQRQZTOPF-ZDUSSCGKSA-N	328.324	1.277	30	1	EDEF	
CC(C)NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@@H]23	53177225	OMXRJEZSNKBRSI-FVLGBLRTSA-N	336.363	1.157	30	1	EDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](OC(C)=O)[C@H]1OC(C)=O	2356560672	ZUVKMJVHYBUAHI-RCCFBDPRSA-N	332.352	1.687	30	1	EDEF	
Cn1cc(-c2ncc(C#N)c(N3C[C@@H]4C[C@H]3CN4CC3CC3)n2)cn1	1911577395	APPHWDAISNRKAR-HOTGVXAUSA-N	335.415	1.422	30	1	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@@H]2O	137601307	OFFWLZVJUHOBDO-PTJHNVRPSA-N	348.395	1.651	30	1	EDEF	
N#Cc1cc(Br)c2[nH]c(-c3cnc(N)nc3O)nc2c1	587254176	VFTMYBYWOSDMEZ-UHFFFAOYSA-N	331.133	1.942	30	1	EDEF	
CN(O)C(=O)CS[C@@H](c1cc(F)cc(F)c1)P(=O)(O)O	1857618126	IEOBWBKWPIZSFL-JTQLQIEISA-N	327.245	1.722	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778351	VFOHPKBOIYTDJT-CPJMGTSCSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=C1C(=O)[C@@]23[C@@H]4C[C@@H]5C(C)(C)CCC[C@@]5([C@@H](O)O4)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	102085698	IMCRQBUQWXZEDV-SWQKSTJDSA-N	348.439	1.403	30	1	EDEF	
C=C1[C@@H]2[C@@H](O)[C@@H](O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	14929284	RNTOXPVPCAYUEU-HUDSITJISA-N	346.423	1.166	30	1	EDEF	biogenic
CN(O)C(=O)CO[C@@H](c1cccc2ccccc12)P(=O)(O)O	95556440	RZCGPVVICRPZKJ-CQSZACIVSA-N	325.257	1.880	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257563010	VFOHPKBOIYTDJT-DUFPYWDMSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
O=C(NO)c1cnc(NC2(c3ccc(F)cc3)CCOCC2)nc1	166642373	MRAXDFMXEYVJHM-UHFFFAOYSA-N	332.335	1.853	30	1	EDEF	
COCCOCOc1ccc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc1	103273862	JKPRSRXQLHPRHY-MSUUIHNZSA-N	347.367	1.529	30	1	EDEF	
C/N=C(/NC#N)N(C)CCCCn1nc(-c2ccccc2)ccc1=O	27214377	HBYLJHCWTKJXEH-UHFFFAOYSA-N	338.415	1.679	30	1	EDEF	
CCCCCCCCOC(=O)[C@@H](O)Cn1cnc2c(N)ncnc21	43307735	ALEWWFFDVCXRTR-LBPRGKRZSA-N	335.408	1.673	30	1	EDEF	
CC(C)(C)OC(=O)N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)NCC#N	82061822	VJVXEPLYUMANEI-ZDUSSCGKSA-N	348.359	1.670	30	1	EDEF	
C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1c(C(=O)NC)ncn1-2	95591144	OVDNUOWDLBPRLG-UHFFFAOYSA-N	341.374	1.959	30	1	EDEF	
CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](C/C(=N\O)c2ccccc2)cn1C	169339284	TZIKFWVNWYVAGY-JXPGLKHUSA-O	342.419	1.933	30	1	EDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C=CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3O	1857636343	YZYGHGWXZNYZQM-CBFNASPHSA-N	344.407	1.843	30	1	EDEF	
COc1ccc(NC(=O)C2=C(SC)[C@@H](C#N)C(=O)N=C2N)cc1	1650993	XQGUKKLAINSSOW-SNVBAGLBSA-N	330.369	1.288	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@H]1C(=O)N(O)C(=O)c2ccccc21	103138369	NFDPBCCIANHJEH-AWEZNQCLSA-N	328.299	1.597	30	1	EDEF	
CCCCCCCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN	66100311	JVUGDWPYBVWXSK-HNNXBMFYSA-N	337.468	1.263	30	1	EDEF	
C#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911572436	KOPOYDUMMWHQPD-ZDUSSCGKSA-N	338.411	1.602	30	1	EDEF	
CN1[C@@H]([C@@H]2CS/C(=C3/C=CC=CC3=O)N2)SC[C@@]1(C)C(=O)O	43211949	HIKAKPGMRFRQTC-FIGVJLNWSA-N	338.454	1.446	30	1	EDEF	in-vitro
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238741228	BKBYHSYZKIAJDA-QITPSVHSSA-N	348.395	1.251	30	1	EDEF	
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1nccs1	254014617	YEZYPWUWHPJFLE-UHFFFAOYSA-N	346.485	1.959	30	3	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@@H](O)C/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]21	17105245	PFYGZFNFCAIMPK-MBDAYELASA-N	348.395	1.592	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)CCC[C@]45CO[C@](O)(C[C@H]1[C@H]2O)[C@H]53	2356381455	NDYPVJHBSKUXPP-IVWLUUAKSA-N	348.439	1.405	30	1	EDEF	
NC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@H]1C(=O)NO	29135303	KJHGYXBQRZPENB-LPHOPBHVSA-N	340.379	1.805	30	1	EDEF	
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C=C(N1CC1)C3=O	13558527	WPACWXQRQZTOPF-CYBMUJFWSA-N	328.324	1.277	30	1	EDEF	
CCCCCCCCS(=O)(=O)N[C@H]1CCC[C@H](C(=O)O)[C@H]1O	58590976	HVGVGRKOHINSDY-MELADBBJSA-N	335.466	1.881	30	1	EDEF	
C[C@H](NC(=O)[C@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)O	26946076	GUCVFMVKCYXYNT-YFKTTZPYSA-N	328.434	1.055	30	1	EDEF	
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)NCc2ccccc2)[C@H](C)N1	29064013	FPKDSJRIXGZSOW-BPUTZDHNSA-N	328.416	1.041	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]3O	2356703562	KDECXSAOPHZRBA-DPZDPFEOSA-N	348.439	1.246	30	1	EDEF	
Cn1c(=O)c2c(c3ccccc31)O[C@@H](C(C)(C)OS(C)(=O)=O)C2	2356751618	XOBGYBLAJDLJIH-CYBMUJFWSA-N	337.397	1.597	30	1	EDEF	
CCCCCCCCCC=C1OC(=O)C2=C1[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O	2356876022	ZURJKWSUELFRGO-YVSFHVDLSA-N	340.416	1.322	30	1	EDEF	
N#CCN1c2ccsc2C(=O)N(Cc2ccccc2)S1(=O)=O	29123917	XETFNNWTBHNPJE-UHFFFAOYSA-N	333.394	1.979	30	1	EDEF	
CCC[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O	85764142	AVCPRTNVVRPELB-LDLUMPKVSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
Cc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1C(F)(F)F	169719894	OIPZPBPNALNSQH-SNVBAGLBSA-N	339.273	1.981	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@H](C)C[C@@H]1OC3=O	2356328079	ODLITKBPRSEDKS-AOAXZIQBSA-N	346.291	1.396	30	1	EDEF	
Cc1c(C#N)c(O)nc(O)c1/N=N\c1ccc(S(N)(=O)=O)cc1	102473411	WVIPTGNFFZTKHS-ZCXUNETKSA-N	333.329	1.736	30	1	EDEF	
CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@@H]3C[C@@H]3O[C@]13[C@@H]2O	64512615	CPHCTJCPWHEHJK-LLHPQLJNSA-N	344.407	1.892	30	1	EDEF	
N#Cc1cnc(N2Cc3cnn(Cc4ccc(F)cc4)c3C2)nc1N	67784430	ILTBLWAQVRHRHF-UHFFFAOYSA-N	335.346	1.835	30	1	EDEF	
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)ccc1=O	4695	RIBYSHCVSQIIJE-JKSUJKDBSA-N	327.340	1.304	30	1	EDEF	investigational
COc1ccc(C#C[C@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1	7991919	IARJQMBKVBUOMR-IPMKNSEASA-N	344.363	1.865	30	1	EDEF	
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cccnn2)CN2CCC1CC2	28567868	QJIZOYTUFMNZTI-NHCUHLMSSA-N	349.434	1.827	30	1	EDEF	
CO[C@H]1C=C[C@@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5	238744742	VRSAGYCUMFTLNI-JGNHQEBTSA-N	327.380	1.985	30	1	EDEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3ccc([N+](=O)[O-])cc3)nc2s1	13005172	KUDXUEHWTVQCCV-UBKPWBPPSA-N	343.372	1.887	30	1	EDEF	
CCCCCCC[C@H](CC(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	169622912	ULYNCQBACUVFJM-BMYJUKNCSA-N	334.409	1.034	30	1	EDEF	
CCC=C(C)[C@H](O)[C@H](C)C(=O)NCC(=O)C(C)=C[C@H](C)C(=O)O	2356346870	AQFDZTJTXSTJTC-YDHLFZDLSA-N	325.405	1.692	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@]12CO2	100949112	IEOAUKTZIFIZRB-BYMAIDHSSA-N	337.372	1.023	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(CO)=C2[C@@H]3OC(=O)C(=C)[C@@H]3CC[C@]21C	2356467030	ACBNGGPMOZZTFC-ZDXGLAPJSA-N	348.395	1.427	30	1	EDEF	
CC(C)CC=CC=CC(=O)NC1=C[C@@](O)(CCC(N)=O)C=CC1=O	2356531776	MEGDALVBZDBGAT-SFHVURJKSA-N	332.400	1.281	30	1	EDEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1	13729215	GVUJQWOKYZHMNW-LJQANCHMSA-N	349.438	1.580	30	1	EDEF	
Cc1cc(-c2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763073	PORUFTOBZZDRJX-UHFFFAOYSA-N	331.397	1.479	30	1	EDEF	
Cn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O	166334225	IRCQPDYFDQXSQK-NSHDSACASA-N	340.305	1.635	30	1	EDEF	
N#Cc1ccc(N[C@@H]2CN[C@@H](C(=O)N3CCC[C@H]3C#N)C2)cc1C#N	40848663	IHOFNNLGWKRZBL-YESZJQIVSA-N	334.383	1.087	30	1	EDEF	
O=C(O)CC1(O)C=C(Br)C(=O)C(Br)=C1	238778714	ZSFQNGQUKLLJBV-UHFFFAOYSA-N	325.940	1.333	30	1	EDEF	
CN(Cc1nc2cnccc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928565	CZDZMNPUFMIUFS-UHFFFAOYSA-N	327.369	1.650	30	1	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@H](O)CC3)C(=O)C(C)=C(OC)C2=O	3918316	JDLVXMUMTAOWHZ-SNVBAGLBSA-N	348.355	1.471	30	1	EDEF	
CNC(=Cc1ccc(OC)cc1)[C@]1(NC)C[C@@]2(O)C=CC(=O)C[C@H]12	2356465855	JXKBPIJDURBKRN-WDSOQIARSA-N	328.412	1.494	30	1	EDEF	
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc(C#N)cc2C#N)CC1	84602871	UTNWIDYJLCXOKP-UZYVYHOESA-N	344.331	1.375	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)[C@H]2[C@@H]([C@H]1CO)C2(C)C	199478039	CLMMZHMEOLXRQW-XRRNYTHHSA-N	344.407	1.535	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)O)cnc1N	587919639	ROLTWSWPARQZIV-UHFFFAOYSA-N	338.772	1.972	30	1	EDEF	
C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1	13492529	MJBMGEXYVIOJMT-HOCLYGCPSA-N	344.415	1.058	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)CC[C@H]2[C@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O	2356473367	CQUSWWXXDXWZBS-AXHXUPNISA-N	348.395	1.546	30	1	EDEF	
CC#Cc1c([C@H]2CCCNC2)nc2c(-c3cnn(C)c3)cnn2c1N	66104778	USJSFMYGTKDXFG-LBPRGKRZSA-N	335.415	1.550	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@H](O)[C@@]12C	2356671341	WMXSSRCBPAZAEH-NBHSMZAVSA-N	346.335	1.292	30	1	EDEF	
CCCCCCCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@H]1O	36323377	DTRSDZHNDHKQMW-LMSBXDPUSA-N	344.496	1.078	30	1	EDEF	
N#CCNC(=O)Cc1nnc(Cc2ccc(-c3ccccc3)cn2)o1	147482671	DURBCUGVYTUWEM-UHFFFAOYSA-N	333.351	1.905	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@@H]2C[C@@H]2C1=O	13904227	MKTQQSFOHCYVKM-BVIHXZOGSA-N	341.367	1.569	30	1	EDEF	
CCN(CC#N)C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)[C@H](C)N1	29064172	NCHDLYQPISJAHV-JQFCIGGWSA-N	340.427	1.267	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](CC[C@@H]1[C@H]2O)[C@H]1O[C@](O)([C@H]3O)[C@@H]2[C@H]1CCCC2(C)C	2356408076	UEQOEZRCEAJDNA-IDTQTGNVSA-N	348.439	1.403	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356574650	HTMKOAFMZCKEJF-ARMLUQLFSA-N	348.395	1.378	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356604693	CXDFJLQIPUJSIX-ZACQAIPSSA-N	348.395	1.593	30	1	EDEF	
O=C(C[C@H](Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)O)NO	71334375	JWBDKOVIYGTOQN-UONOGXRCSA-N	334.372	1.207	30	1	EDEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(C)(=O)=O)[C@@H]2CO)cc1	95898153	COUPNDMEVDHIHS-BRWVUGGUSA-N	332.425	1.450	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccn(S(=O)(=O)N(C)C)n1	587918997	FBICDHYHTNWQRZ-UHFFFAOYSA-N	339.804	1.599	30	1	EDEF	
N[C@H](C[C@@H]1C/C(=N\[C@@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	685933078	QDTWKLJWNHRCPJ-OCLDMDJMSA-N	328.368	1.816	30	1	EDEF	in-vivo
CN=C1S/C(=C\c2ccc(OCC(=O)O)c(OC)c2)C(=O)N1C	1857621657	UUXTVIFAWUCWPK-BFDNQHAISA-N	336.369	1.691	30	1	EDEF	
N#CCNC(=O)[C@H](Cc1ccccn1)NC(=O)OCc1ccccc1	621430819	QWWPLGAWLCYQQO-INIZCTEOSA-N	338.367	1.559	30	1	EDEF	
O=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1	653687641	OOBWICZJXFQRBV-ROUUACIJSA-N	341.363	1.003	30	1	EDEF	
O=C(NO)[C@H]1CN(Cc2ccc(-c3ccc(F)cc3)cc2)C(=O)N1	28225754	XGSYUAINDUGIHK-OAHLLOKOSA-N	329.331	1.892	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356493645	AFQQBXILQNQSCA-HLTONANMSA-N	348.395	1.832	30	1	EDEF	
CC1=C[C@H]2[C@]3(O)[C@@H](C)CC(=O)C(=C(C)C)[C@H]3C=C(CO)C[C@]2(O)C1=O	2356764752	JSBWUKAMSCHWIJ-QACNYOMVSA-N	346.423	1.478	30	1	EDEF	
C=CCNC1CCN(c2ccc(NS(=O)(=O)N(C)C)cc2)CC1	11910362	LGSRTAAKLKEKSN-UHFFFAOYSA-N	338.477	1.649	30	1	EDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](N2CCOCC2)[C@H]1O	29135590	IOIBZYVYMUNJAS-RDTXWAMCSA-N	343.379	1.190	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C=C[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21	2356494781	RWWQWKJSBZYQNT-GWTQPYIESA-N	348.395	1.878	30	1	EDEF	
CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1	2356720599	DLXJJCZRGOSZAZ-DURYJLSESA-N	334.324	1.028	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@@H]2CN(CC3CC3)CCC[C@H]2O)cc1	12480532	QVUBLTBJOBFULV-RTBURBONSA-N	342.439	1.664	30	1	EDEF	biogenic
COCC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO	95898169	NONDGOMIDWLUNU-AOIWGVFYSA-N	337.379	1.574	30	1	EDEF	
CCOC(=O)[C@H]1C2=C(CCCC2=O)n2c(=O)c3ccccc3c(=O)n21	473112955	GSLPTKMWMPJEJW-OAHLLOKOSA-N	340.335	1.245	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@H]2CN(CC3CC3)CCC[C@@H]2O)cc1	2356853049	QVUBLTBJOBFULV-OALUTQOASA-N	342.439	1.664	30	1	EDEF	
C#CCNC(=O)[C@@H]1O[C@@H](CCN(C)CCc2ccccc2)CC[C@H]1O	2356872313	YRMFNDNHVZXNKK-GUDVDZBRSA-N	344.455	1.209	30	1	EDEF	
C[C@@H](C#N)C(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1	66252352	HTHSDNKHQYZZDG-DYEKYZERSA-N	326.404	1.791	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CC3)cc2)[C@H]1CO	95897463	CRXSCSOEZCOBCF-ZACQAIPSSA-N	330.409	1.060	30	1	EDEF	
Cc1nn(C)cc1[C@@]1(CC#N)NC[C@H]2CC(=O)N(C)c3cccc1c32	963034810	VNUUSDDYVKMXJP-YJYMSZOUSA-N	335.411	1.939	30	1	EDEF	
Cn1c(=O)cc([C@H]2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	1857535671	JPWMOXLXIUDPSL-XJKSGUPXSA-N	338.411	1.452	30	1	EDEF	
C[C@@H]1CO[C@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996781	ZBAZBVDEVURBES-BIZFCNDTSA-N	345.330	1.056	30	1	EDEF	
O=C(O)C1=CNC2=C(/C=N/c3ccccc3C(=O)O)CCCN2C1=O	100770607	ZOZHSHLUMZCLAO-QGMBQPNBSA-N	341.323	1.493	30	1	EDEF	
CC/N=C(/NC#N)NCCCn1nc(-c2ccccc2)cc(C)c1=O	27216680	NCSNGEIWRYYFNT-UHFFFAOYSA-N	338.415	1.645	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)CC(C)C)cc1OC	29346720	CKVQEICURFVZKI-GFCCVEGCSA-N	345.417	1.788	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=O)OC)nc3[nH]2)C1=O	587039545	SWVVYNIWEXSDQZ-JTQLQIEISA-N	346.368	1.537	30	1	EDEF	
N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OC[C@H]1CCOC1	103253369	GCYNRWVFAFUJBO-VIFPVBQESA-N	346.774	1.959	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)[C@@H]3[C@H]([C@@H]2CO)C3(C)C)[C@H]1O	2356608485	QQYOAJNFMASILS-UESGGNLUSA-N	346.423	1.326	30	1	EDEF	
CC(C)(C)C(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	95590640	QDKFKFQNLOEZEQ-QPSCCSFWSA-N	332.448	1.111	30	1	EDEF	
C[C@@H](NC(=O)c1ncc(C#Cc2cccc(F)c2)cn1)C(C)(C)O	96933544	ANLDGVUMQDNFLD-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
Cc1cc(C#Cc2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1[N+](=O)[O-]	587261751	HPZIHJGIGQXRJD-UHFFFAOYSA-N	329.279	1.713	30	1	EDEF	
CCOCn1c([C@H](C#N)c2cc(C)cc(C)c2)cc(=O)n(O)c1=O	1857585793	AFWKKTOYWFFWEX-CQSZACIVSA-N	329.356	1.514	30	1	EDEF	
C=C1[C@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)C[C@H](O)C[C@@]14OC2=O	100774687	LFUHRHARIGPIGN-AMISWYHNSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
CC(C)(SCc1cccnc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28566149	PWTRIZXLBXMDKV-MELADBBJSA-N	336.436	1.883	30	1	EDEF	
N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1	13586293	USBODMLQZDZYEC-UHFFFAOYSA-N	343.416	1.350	30	1	EDEF	
CC(=O)N(C)c1cc(-c2cccc(Cl)c2)oc1C(=O)N=C(N)N	28822467	FDVWIKWNXMYXQB-UHFFFAOYSA-N	334.763	1.996	30	1	EDEF	
CN(C)c1ncc2nc(-c3cccs3)c(=O)n(CCC#N)c2n1	4239061	XLPHCPGCLFTIMY-UHFFFAOYSA-N	326.385	1.895	30	1	EDEF	
COC(=O)[C@]12CC3=C[C@H](CC3=O)Cc3ccccc3[C@@H]1CNC2=O	8682267	IIXLCIZLNSETOP-VZMUKZCBSA-N	325.364	1.521	30	1	EDEF	
O=C1C[C@@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1	100794131	WABWHHCNJGANMY-CQSZACIVSA-N	345.376	1.925	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@H](OCC)O[C@H](O)[C@@]3(C)C[C@H]12	2356760760	LSNHFIKGAAQIAY-ANAYOPMKSA-N	326.389	1.209	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1ccc(-n2ccnc2)cc1)C(=O)NCC#N	82061374	VOGCJLOWBPTIKM-INIZCTEOSA-N	339.399	1.657	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3C(=C(C)C)C(=O)C[C@@H](C)[C@@]32O)C1=O	143781131	JSBWUKAMSCHWIJ-HRPNNTJESA-N	346.423	1.478	30	1	EDEF	
CCc1ncnc(N2CCC[C@H](CO)C2)c1C#Cc1ccc(N)nc1	148837418	BVGIFNCMGLFLBG-HNNXBMFYSA-N	337.427	1.625	30	1	EDEF	
O=C(NO)c1cn(Cc2ccc(O)c(O)c2)c2ccccc2c1=O	1911578647	WUWIZMKJYOSVTK-UHFFFAOYSA-N	326.308	1.580	30	1	EDEF	
N#Cc1cc([C@@]23CO[C@@H](CO)C[C@H]2CSC(N)=N3)c(F)cc1F	223170696	RPKSBZMBYPMVII-FEUHOPSXSA-N	339.367	1.491	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cncn(Cc2ncon2)c1=O	587912594	LGDQRYATHAYDRG-UHFFFAOYSA-N	342.742	1.736	30	1	EDEF	
O=C[C@]12CC=C3O[C@H]4OC5(CCCCC5)O[C@H]4[C@H]3[C@H]1C(=O)C=CC2=O	5566790	WYQFWTFOBXWRLO-ZBRFXRBCSA-N	344.363	1.832	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC[C@](C)(CO)[C@H]1CO)COC3=O	15111382	IESLWBVKXPGPQJ-ZUTBWFKHSA-N	348.439	1.862	30	1	EDEF	biogenic,in-vitro
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374981	KGTGZKSZLCTQNX-ZMNHPKSASA-N	346.379	1.027	30	1	EDEF	in-man
CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@H]12	72108983	POKFFFWIOJPOJZ-OADPAQMCSA-N	334.368	1.527	30	1	EDEF	in-vitro
C=C1[C@@H]2CC[C@H]3[C@](CC[C@H]4[C@](C)(CO)C[C@@H](O)C[C@@]34C)([C@H]1O)[C@@H]2O	238739029	CUGVUJOOXAEVRT-ZINPSLQRSA-N	336.472	1.860	30	1	EDEF	
OCCCCCCCCCCCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473081821	FGFIWECRAFBKST-NWFVXXGESA-N	349.557	1.842	30	1	EDEF	
O=C(NCCc1cc(C(=O)NO)no1)c1ccc2ccccc2c1	1857602299	XPCFWBLYYKBDHE-UHFFFAOYSA-N	325.324	1.919	30	1	EDEF	
C[C@@]12CC[C@@H](O)[C@@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2/C=C/C1=CCOC1=O	59586447	HGHDAOIFBYJURD-PZLBLOTOSA-N	348.439	1.981	30	1	EDEF	biogenic,in-vitro
CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C[S@@](=O)CC(=O)NO)C1	36271501	IDGXSXYPWWIJPY-HXZRUIPCSA-N	344.864	1.629	30	1	EDEF	
COC1=CC(=O)C([C@@H]2COc3cc(OC)ccc3C2)=C(OC)C1=O	44431698	OIIWAPYAJCEIFE-NSHDSACASA-N	330.336	1.829	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@](C)([C@@H](O)C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100778379	ZGHAVKULRAPSKM-FKVCFISQSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1[C@H](O)C=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@]21C	2356576080	NEYGFWUTJVPSMU-LGJYOPEASA-N	348.395	1.280	30	1	EDEF	
C#CC=CC[C@@H](O)CCC=CC#CC#CCCCC#CC#C[C@H](O)CO	2356798884	SYVIGVQZDPWYFD-PKTZIBPZSA-N	348.442	1.800	30	1	EDEF	
COC1=C[C@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C(OC)=CC1=O	587444584	VXNHJFRCLWOYBY-ADLMAVQZSA-N	328.320	1.825	30	1	EDEF	
Cc1cc(SC(C)(C)C)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763080	HQLQOJRAAKOWQN-UHFFFAOYSA-N	343.474	1.703	30	1	EDEF	
C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@H](C(C)C)C1=O	72120600	OVSNZFSNUCAOPY-MRXNPFEDSA-N	336.457	1.871	30	1	EDEF	
Cc1nn(C)cc1[C@]1(CC#N)NC[C@H]2CC(=O)N(C)c3cccc1c32	963033908	VNUUSDDYVKMXJP-BFUOFWGJSA-N	335.411	1.939	30	1	EDEF	
CC(C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1)=C[C@H](C)CCO	2356732325	AROQRNPRGIWLRE-ZNOIYHFQSA-N	332.396	1.926	30	1	EDEF	
C[C@@]1(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O	89469475	DQJSVIFQUKOMNT-FQEVSTJZSA-N	347.374	1.414	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C[C@]2(C)[C@H](C(=C)C=C[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	198639407	ZLJBTJFASBJQRD-QHJVRGJGSA-N	346.379	1.058	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\[C@H]3O[C@H]3/C(COC(=O)C(C)C)=C/C[C@H]12	238745036	NGJFWNMOFJFTQV-RGVGRZJMSA-N	348.395	1.690	30	1	EDEF	
CO[C@H]1[C@H](O)C[C@]23c4cc5c(cc4CCCN2CC[C@]32O[C@H]12)OCO5	5998315	RGRKOPJLWKSSOO-WHJMJZORSA-N	345.395	1.180	30	1	EDEF	
C[C@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO	13339272	DTJFZUGVXLSARZ-OIOWRWDRSA-N	346.423	1.925	30	1	EDEF	biogenic,in-vitro
N#C[C@@H]1C[C@@H](F)CN1C(=O)CNC(=O)c1ccnc2ccccc12	169312172	ORRRPUSEMSKTEW-NEPJUHHUSA-N	326.331	1.427	30	1	EDEF	
C=CCn1c(=O)[nH]c2cc(C(=O)NCCc3ccccc3)ccc2c1=O	422921	VIHIBODLRYVWSG-UHFFFAOYSA-N	349.390	1.848	30	1	EDEF	
C[C@@]12CC[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@@H]12	100075884	DJOQHRLILDBUSE-DACLVMHWSA-N	336.351	1.653	30	1	EDEF	
Cc1c(N2C[C@@H]3[C@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl	28822687	XFADBKORAWPWJX-VXGBXAGGSA-N	327.793	1.020	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(C[C@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783252	ZRNQDBNUGCCKBO-ITVAADEUSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CC[C@@H](C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(OC)c(O)c1	28094858	NOKQAOHNJVUPEK-YGRLFVJLSA-N	340.376	1.149	30	1	EDEF	
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#CCO	167042363	HWPKRAQAUDSWDV-UHFFFAOYSA-N	328.372	1.909	30	1	EDEF	
C=CC[C@@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12	26500885	SVIKDWFCKHXZPU-JYJNAYRXSA-N	328.368	1.957	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@]14OC2=O	100774725	APBPHWLOGNJBLH-NHMBZXGGSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
O=C(C[C@@H]1Sc2ccccc2N(C[C@@H]2CCCCO2)C1=O)NO	29248025	BFCGFXSRRAZSEW-FZMZJTMJSA-N	336.413	1.959	30	1	EDEF	
N#CCNC(=O)CCS(=O)(=O)Cc1ccccc1OC(F)F	82065664	AXVWCSDAVJGQNL-UHFFFAOYSA-N	332.328	1.233	30	1	EDEF	
O=C(CCCCCC(=O)Nc1nnc(-c2cccnc2)s1)NO	299839624	YZQGENMPJIDFRW-UHFFFAOYSA-N	335.389	1.995	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)N2CCC[C@@H](Cn3ccnc3)C2)cc1	653871740	VALNZJQWDDIPIU-HNNXBMFYSA-N	330.413	1.856	30	1	EDEF	
C[C@@H]1CO[C@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362649	ZBAZBVDEVURBES-OELKAKTESA-N	345.330	1.056	30	1	EDEF	
CCC/N=C(/NC#N)NCCCn1nc(-c2ccccc2)ccc1=O	26989353	RWIPGRITHNKQPQ-UHFFFAOYSA-N	338.415	1.727	30	1	EDEF	
CCC[C@H]1[C@@H](c2ccccc2)[C@@]2(C#N)C(=O)N[C@@]1(O)CC2(C#N)C#N	227253624	BJHORRYYTAYWKY-QGWWYQLQSA-N	334.379	1.952	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238766303	VFEDDVSXVXKPDJ-SEPAQLHTSA-N	346.379	1.488	30	1	EDEF	
CC(C)(C)CCN1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	95586744	CCHMYHXGJATZQM-QZWWFDLISA-N	332.492	1.975	30	1	EDEF	
CO/N=C(\N)c1ccc(COc2ccc(/C(N)=N/OC)cc2)cc1	96910538	AIFUTAQULSXWJH-UHFFFAOYSA-N	328.372	1.799	30	1	EDEF	
CC(=O)O[C@@H](CCC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13335200	PXZQQYIKQDQBEP-AWEZNQCLSA-N	348.351	1.886	30	1	EDEF	biogenic
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13585433	DCIRUFYVMCAGPO-OKDOHPPQSA-N	346.379	1.488	30	1	EDEF	biogenic
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@H]3[C@@H]1CC(=O)[C@H]2[C@H]3C(C)=O	101574777	ASARKQYWKHIYKN-LUIMYRKPSA-N	330.380	1.740	30	1	EDEF	
C=C(C)[C@@H]1C[C@]23C(=O)[C@H](C(=O)C(C)C)C(=O)[C@@]2(O)C(=O)C[C@@H]3C1(C)C	2356504516	VAYRSYYWQRESEN-DHEBWIMZSA-N	346.423	1.908	30	1	EDEF	
C=C([C@@H](O)/C=C/[C@@](C)(O)CO)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	145395211	UKLXBKNTSRRSJH-JIPBURSUSA-N	336.472	1.882	30	1	EDEF	
Cc1sc(-c2nccs2)nc1C(=O)NCCCCC(=O)NO	147362696	BPQLDBJBCNRUFX-UHFFFAOYSA-N	340.430	1.981	30	1	EDEF	
C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](OC(=O)CC)C(=C)[C@]3(O)C[C@H]12	238743212	YQKMSHPWAFJUCP-KIWDAEGUSA-N	334.368	1.276	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]21C	2356429232	OMORBYPKHRIIQY-YRIWUQCMSA-N	348.395	1.282	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	2356534533	LXINRHXYVUTAMQ-NCOADZHNSA-N	346.379	1.798	30	1	EDEF	
C[C@@H]1CC=CC(=O)[C@H](O)[C@@H](O)CC=Cc2cc(O)cc(O)c2C(=O)O1	2356618980	PVEKMPNUMRVXDU-SEHCQNQUSA-N	348.351	1.297	30	1	EDEF	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(-n3ccnc3)cc2)cc1	19629460	RCOKSZOVFQRUAW-YBFXNURJSA-N	341.396	1.966	30	1	EDEF	
CCCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	13605728	GVUQMZAQOMZWBL-JTQLQIEISA-N	345.355	1.460	30	1	EDEF	
Cc1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1	1857767325	HHOKAWDQPZBUQF-UHFFFAOYSA-N	331.372	1.812	30	1	EDEF	
C=C(CCCC)CCCC(C)(C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416736	DIWAXMXFESMESC-BPKGMFCQSA-N	346.464	1.498	30	1	EDEF	
O=C(NO)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1	88365689	LCGATVGYXLNHAT-UHFFFAOYSA-N	332.337	1.150	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@@](C2)([C@@H](C(=O)O)[C@H]2[C@]4(C)C(=O)O[C@@]23CC[C@@H]4O)[C@@H]1O	257532739	RLZBXKKKLIYURW-POMXPHLRSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
COc1ccc(OC)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1OC	587927281	ODFNLCJSOTWCIF-UHFFFAOYSA-N	336.311	1.789	30	1	EDEF	
CCC=C(C)[C@H](O)[C@@H](C)C(=O)NCC(=O)C(C)=C[C@@H](C)C(=O)O	2356346869	AQFDZTJTXSTJTC-NFAWXSAZSA-N	325.405	1.692	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1c(O)cccc1[C@@H]3O	2356402934	VMJVMTNZBQFQTG-UJKRNMSYSA-N	348.351	1.562	30	1	EDEF	
NC(=O)c1cc(-c2cccc3[nH]ncc23)cc2c(C#CCO)n[nH]c12	103236218	UJEKOHPBMXQUSL-UHFFFAOYSA-N	331.335	1.549	30	1	EDEF	
C/N=C(/S)N/N=C1\C2CN3CCN(C2)CC1(c1ccccc1)C3	22797838	WEAMOXADQSTYSS-XDJHFCHBSA-N	329.473	1.047	30	3	EDEF	
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)c1ccccc1	27857477	FWTNYMKXPUYXQW-UHFFFAOYSA-N	341.455	1.754	30	1	EDEF	
C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1	28974177	PDABOOGSLAXXJV-QLTJIAJJSA-N	348.351	1.233	30	1	EDEF	
CCOC(=O)C[n+]1c(Br)c(Br)n(C)c1C	95587348	BJWYAGQLDONSHQ-UHFFFAOYSA-N	341.023	1.709	30	1	EDEF	
C=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@@H]([C@H]2C(=O)[C@H]1C[C@H]37)N4C6	145371875	UWHXIZAUFGDTMN-QNSQYDKASA-N	327.424	1.321	30	1	EDEF	
CC[C@@H](NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1	13679162	WGVCCFSNQUSAKL-DLBZAZTESA-N	342.443	1.748	30	1	EDEF	
CCCN(/C=N\c1ccn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1)CCC	53122778	VIYQWCXPQVIDRM-WAZWYGCTSA-N	340.399	1.643	30	1	EDEF	
C[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccc2c(c1)OCO2)C(=O)O	26022408	YTRPXIHOSWEQIT-IQJOONFLSA-N	325.386	1.654	30	1	EDEF	
C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21	72109125	OEFLPWOTNGXQME-JTQLQIEISA-N	325.376	1.695	30	1	EDEF	
O/N=C/c1cccc[n+]1-c1ccc(-[n+]2ccccc2/C=N/O)s1	45385874	PDLRHQCPNGMARP-UHFFFAOYSA-P	326.381	1.918	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238736012	JLJLRLWOEMWYQK-YBIIQOTESA-N	348.395	1.251	30	1	EDEF	
CC1=C(n2nnc([N+](=O)[O-])n2)[C@H](c2cccnc2)[C-](C#N)C(=N)O1	169692001	AHMVJOCHLCVVMZ-SNVBAGLBSA-N	325.268	1.054	30	1	EDEF	
Fc1ccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@@H]3C4)cc1	100829304	UIDKWOCFUYYLCT-KBPBESRZSA-N	327.384	1.921	30	1	EDEF	
CCC(=O)Nc1ccc(S(=O)(=O)/N=C(\O)C[N+](C)(C)C)cc1	27878069	VDZACTLEICGRRI-UHFFFAOYSA-O	328.414	1.387	30	1	EDEF	
C#CCN(C)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccc(Cl)cc1	2356301501	ARRJFKSAOFIOSE-HOTGVXAUSA-N	347.846	1.683	30	1	EDEF	
NC(=S)N/N=C1\C(=O)N(Cc2ccc(F)cc2)c2ccccc21	100467547	PFMJHBFKQYDXPD-RGEXLXHISA-N	328.372	1.910	30	3	EDEF	aggregator
CN1C(O)=C(C(=O)C=CC=CC=CC=CC=CC(=O)O)C(=O)[C@H]1CO	2356400116	QKAOGZOGPGJVGY-CYBMUJFWSA-N	345.351	1.066	30	1	EDEF	
N#C[C@H]1[C@H](O)CCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221186078	FKJBQRCKTBINOO-BPLDGKMQSA-N	325.372	1.951	30	1	EDEF	
CCCCCCCCCCCC/N=C1\N[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	299822862	OZZTYUDTMQTEKD-LTIDMASMSA-N	344.496	1.353	30	1	EDEF	
Cc1cc(C2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763057	RODYRLUZOOANCG-UHFFFAOYSA-N	337.445	1.860	30	1	EDEF	
Cc1[nH]cnc1CSCC/N=C(\N)NCCCc1nccs1	29214558	CEYYVXQQJQEDJZ-UHFFFAOYSA-N	338.506	1.945	30	1	EDEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)N(C)Cc2ccccc2)O1	2356514969	UEPYOKQHKBLMFK-IPMKNSEASA-N	344.455	1.509	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@@H]2[C@]1(C)C(=O)C1=C(O)NCC1=O	2356715765	QLBLRBBMTXOYJH-RAVQYVIBSA-N	347.411	1.446	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CCOCC3)C(=O)O[C@@H]1C2	82051909	KNKBZPCJEWBZMS-AUTURXRWSA-N	335.444	1.846	30	1	EDEF	
CCOC(=O)Nc1c(C#N)[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	1662817	DASAVNHJBPMDCD-UHFFFAOYSA-N	343.126	1.853	30	1	EDEF	
CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@H]12	2356420851	POKFFFWIOJPOJZ-VAAWRAJTSA-N	334.368	1.527	30	1	EDEF	
O=C1C=CC=C/C1=C1\C[C@H](C(=O)NCc2ccc3c(c2)OCO3)ON1	104009003	BNJJVLJCVNKWDI-MUSGIIIZSA-N	340.335	1.274	30	3	EDEF	
CC(C)C[C@H](NC(=O)c1ccc(Br)o1)C(=O)NCC#N	82065060	HGPFEBNXXQGHEE-VIFPVBQESA-N	342.193	1.826	30	1	EDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccccc2O)s1	64548402	VXYSQHVFSFBVMZ-UUASQNMZSA-N	345.344	1.998	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356574331	WJDJGSFANBTCOF-OEPDZKIOSA-N	342.369	1.218	30	1	EDEF	
CC[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356729789	JYLVCDOJXCPWSG-OWCLPIDISA-N	333.457	1.957	30	1	EDEF	
C=C(C)[C@H](O)Cc1c(OC)c2cc3c(c(OC)c2n(C)c1=O)OCO3	14682482	VODIVYWIORQEPM-GFCCVEGCSA-N	347.367	1.764	30	1	EDEF	biogenic
CC(C)(C)C#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	45355288	JEHNSDQFACEPPQ-CQSZACIVSA-N	338.363	1.485	30	1	EDEF	
C[C@@H](NC(=O)c1ccc(C#Cc2ncccc2F)cn1)C(C)(C)O	96933569	KXANHNHKJJLTRQ-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
C=C1CC[C@@H]2OC(=O)C(C)=C2[C@@H]2[C@@H]1C1=C(C[C@@](C)(O)C1=O)C[C@@]2(C)O	169399818	NASFLAYAXDDGGE-BQYODTMVSA-N	344.407	1.986	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@@H]23	2356575816	CKFXJHJHEXJESP-ZXFNITATSA-N	335.400	1.193	30	1	EDEF	
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@H]1N(C)C5)[C@@H]3CC2=O	2356783693	LXHUQOSQVXAHDB-XEYCDNRSSA-N	343.467	1.610	30	1	EDEF	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C	618014628	AMCLGYFUNCFYNN-KEYYUXOJSA-N	328.416	1.395	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@@]32O)C1=O	2356330606	MMIGSLPKWUHYCM-PRNWYFOLSA-N	346.423	1.023	30	1	EDEF	
CC(C)(CC(=O)NCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N	36310904	VCMMBKWGNSTLBG-INIZCTEOSA-N	342.443	1.576	30	1	EDEF	
Cc1ccc(S(=O)(=O)OCCn2c(C)cnc2[N+](=O)[O-])cc1	33829243	QAFCMYGJJUSFQW-UHFFFAOYSA-N	325.346	1.814	30	1	EDEF	
N#C[C@H]1CCCN1C(=O)CNCCN1CCN(C2CCCCC2)C1=O	43062382	QDIBYZSLSGVFIS-MRXNPFEDSA-N	347.463	1.161	30	1	EDEF	
C=C(C(=O)OC)[C@H]1C[C@H]2[C@@](C)(O)CC[C@@H](O)[C@]2(C)C[C@H]1OC(C)=O	198495583	VDEOYVNIVWHZLJ-GBALJZQLSA-N	340.416	1.586	30	1	EDEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)CN(C)C)[C@H]2CO)cc1	95897703	GXBWYSDLQYMOLG-HBFSDRIKSA-N	339.439	1.435	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257528668	RAXXBLUAHMNNDW-XGOQZEQDSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
C/C(=N\C(=O)c1cnn2c1[nH][n+](=O)c1ccc(Cl)cc12)N(C)C	377438945	VNRPSAFCLFGVHM-CAOOACKPSA-O	333.759	1.504	30	1	EDEF	
CC(C)(C)C(=O)N1CSC[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587041117	DAMLVIIBSQQRPZ-JTQLQIEISA-N	341.400	1.716	30	1	EDEF	
Cc1ccc2c(c1)[C@]1(c3c(N)ccc4c3CCN1C4)[C@@H](C=O)C(=O)O2	962958305	OBFKGLGGVVWHNV-MGPUTAFESA-N	334.375	1.927	30	1	EDEF	
O=C(/C=C/c1ccc(S(=O)(=O)n2ncc3ccccc32)cc1)NO	169343724	MVFRBVAXHOBTIS-JXMROGBWSA-N	343.364	1.792	30	1	EDEF	
N#C[C@H]1CCC[C@@H](O)[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221848153	GVFQMFLSGMSFPE-KCPJHIHWSA-N	325.372	1.951	30	1	EDEF	
CC(C)(C)NC(=O)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	95587250	PIVJJOVLHKUXBK-QPSCCSFWSA-N	347.463	1.047	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2C=CN3CC[C@H](COC(=O)[C@@]1(C)O)[C@H]23	2356669170	PHMRVSMVJKXEEJ-ADAWSYLGSA-N	333.384	1.316	30	1	EDEF	
CC(C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1)=C[C@H](C)CCO	2356732323	AROQRNPRGIWLRE-VMDGZTHMSA-N	332.396	1.926	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@@H]2CN(CC3CC3)CCC[C@@H]2O)cc1	2356853048	QVUBLTBJOBFULV-MOPGFXCFSA-N	342.439	1.664	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)[C@@H](C)CN2	82210723	ROONRHWOTISWHG-NSHDSACASA-N	328.372	1.500	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(C[C@@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783248	ZRNQDBNUGCCKBO-QPRKDAGDSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CN(C)C(=O)Cn1cc(/C=C/C(=O)CC(=O)C(=O)O)c2ccccc21	96285864	UXSGRUBMXHJKFT-BQYQJAHWSA-N	342.351	1.356	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@H](C(C)C)C(=O)C[C@@H](C)[C@@]32O)C1=O	96086273	BGNXBPPAQJJLSA-QEUCBDMBSA-N	348.439	1.414	30	1	EDEF	
C[C@@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	253634643	IBDYEIHUMWLPHD-SNVBAGLBSA-N	327.344	1.533	30	1	EDEF	
O=C(CNC1=CC(=O)C(=O)c2ccccc21)NCCc1ccccc1	473160497	YEULAZFYZNLAQQ-UHFFFAOYSA-N	334.375	1.741	30	1	EDEF	
COc1ccc([C@H](O)[C@@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587937200	OGMQUBHHCUMJHS-YMTOWFKASA-N	334.339	1.942	30	1	EDEF	
CC[C@@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1	13864001	FCYBWLNLMVDLRH-AWEZNQCLSA-N	344.433	1.626	30	1	EDEF	
C=C1C(=O)[C@@]23CO[C@@H]4CC(=O)C(C)(C)[C@@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@H]1C3	2356494328	APTZJJNXXCVEPD-LNOGBEPZSA-N	346.423	1.877	30	1	EDEF	
O/N=C/c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)c(F)c2)cc1F	45348873	CLTIDBHIBLBHQS-OWOJBTEDSA-P	334.326	1.412	30	1	EDEF	
C#CCNC(=O)CNC(=O)c1ccccc1SCOC(=O)CCC	1857601731	PIQUHMREXROTKK-UHFFFAOYSA-N	348.424	1.559	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)CNC1=O	2356343810	VHGTVBAZDFWWOL-DOCOLPATSA-N	347.411	1.446	30	1	EDEF	
N[C@@H](CC1=C/C(=N\[C@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	58638365	VSWJBNYRCGPQPJ-SYLCOIDOSA-N	326.352	1.737	30	1	EDEF	in-vitro
C[C@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)CO	219499592	XBXVOLGMWPOJGH-RMTLACHYSA-N	337.379	1.176	30	1	EDEF	
CCNC(=S)N/N=C1\C(=O)N(C)c2ccc(OC(F)(F)F)cc21	40834792	QYGBLULUMMXQQC-ZDLGFXPLSA-N	346.334	1.750	30	1	EDEF	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C	618014630	AMCLGYFUNCFYNN-ZQIUZPCESA-N	328.416	1.395	30	1	EDEF	
O=C(CS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	653705953	GCBLGUDWMHXFIP-UHFFFAOYSA-N	336.392	1.382	30	1	EDEF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2cc(C#N)c(C#N)cc2[nH]1	587257017	XIZKVJAQMGCVLH-GFCCVEGCSA-N	325.372	1.908	30	1	EDEF	
COc1ccc2c(c1OC)O/C(=C\c1ncc([N+](=O)[O-])n1C)C2=O	28958471	FMJAEMCDTDPGTL-POHAHGRESA-N	331.284	1.962	30	1	EDEF	
CC(C)C[C@H](C(=O)NCC#N)c1csc(N2CCN(C)CC2)n1	82061774	CHDFRVGILZNKRE-ZDUSSCGKSA-N	335.477	1.664	30	1	EDEF	
N#Cc1ccccc1N1CCN(CCNC(=O)c2ccncc2)CC1	653698590	CTAVPIVBPKKPBW-UHFFFAOYSA-N	335.411	1.505	30	1	EDEF	
Cc1ccc(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NO)o1	96269517	IZCQUBJVBXIJTI-CQSZACIVSA-N	327.340	1.916	30	1	EDEF	
CCOC(=O)N[C@@](/N=C1\NCCS1)(C(=O)OCC)C(F)(F)F	5831396	SOZVKQFLVNGWAT-JTQLQIEISA-N	343.327	1.247	30	1	EDEF	
NC(N)=N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12	5974056	UDQKLBNAKBHTTN-FRKPEAEDSA-N	329.345	1.578	30	1	EDEF	
CN1CC[C@@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CC(=O)NO)C1	169349322	IDGXSXYPWWIJPY-UZRORNOBSA-N	344.864	1.629	30	1	EDEF	
COC1=C(C)C(=O)C(=C(N)CCc2ccc(O)cc2)C(=O)[C@]1(C)O	2356464335	GDGWAQASCRVSMR-SFHVURJKSA-N	331.368	1.361	30	1	EDEF	
C=C1[C@@H](O)C[C@H]2C(=C)C[C@H](OC(=O)[C@]3(C)CO3)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356386396	HOHOANOBDHMAAQ-LYMYTJRXSA-N	348.395	1.378	30	1	EDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3O[C@]3(C(=C)C(=O)OC)[C@H](OC(C)=O)[C@@H]12	210763033	YBLQRFOQIFQRIO-UJARPBSLSA-N	336.384	1.522	30	1	EDEF	
C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)nc1)C(C)(C)O	96933601	HBSSSHPTHWXWHC-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
COCC(=O)N1[C@H](CO)[C@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N	95898173	NONDGOMIDWLUNU-YQVWRLOYSA-N	337.379	1.574	30	1	EDEF	
Cn1nc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889884	DKBCIJCTDQYURB-UHFFFAOYSA-N	337.210	2.020	30	1	EDEF	
CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(NC(C)=O)cc1	13808920	JFVHZRLINAKREN-AWEZNQCLSA-N	342.417	1.873	30	1	EDEF	
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1)[C@H]1C=C[C@H]2[C@H]2C[C@@H]21	169692350	VKYNYPBNPCWUIW-ZKLLQEKCSA-N	327.296	1.575	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=c1\[nH]c(=O)c2n(c1=O)CCC=2	206608451	VLLSKMDBWJJQDE-VBKFSLOCSA-N	347.418	1.495	30	1	EDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1	2356374911	JYXJODRFZNJPKW-IPMKNSEASA-N	325.456	1.692	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)([C@H]4O[C@@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O	104355548	GKOVHAGMHIIKFS-JADVUMAJSA-N	346.379	1.123	30	1	EDEF	in-man
COC(=O)c1cc(C#Cc2ccc(NC(=O)C(=O)O)cc2)ccc1O	1911585717	LDGAJCNFKHLQPY-UHFFFAOYSA-N	339.303	1.602	30	1	EDEF	
CC(C)C[C@H](NC(=O)OC1Cc2ccccc2C1)C(=O)NCC#N	82067903	FRIMKRJSKXCKBB-INIZCTEOSA-N	329.400	1.934	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257528667	RAXXBLUAHMNNDW-NOZDNCFESA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
COc1cc(C(=O)O[C@@H]2[C@@H]3C=CO[C@H](C)[C@@H]3[C@@]3(CO)O[C@H]23)ccc1O	2356330064	DVELQCYNMSLGKX-VFBOGVQRSA-N	348.351	1.235	30	1	EDEF	
O=C(Cc1csc(NC(=O)CCC(=O)c2ccccc2)n1)NO	28457983	RMNAGKMZLBNUAQ-UHFFFAOYSA-N	333.369	1.793	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=CC(C)(C)[C@@H]2C=O)[C@H]1O	2356765209	BMFZOUZYNDWIHO-XWTOXJIJSA-N	344.407	1.843	30	1	EDEF	
CS(=O)(=O)N1CCC[C@@]2(CCN(Cc3ccc(C#N)cc3)C2)C1	3956185	NHZCLCKMQKVEKR-KRWDZBQOSA-N	333.457	1.806	30	1	EDEF	
C[C@H]1C/C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C\c2cc(O)cc(O)c2C(=O)O1	100201383	PVEKMPNUMRVXDU-XOERODFASA-N	348.351	1.297	30	1	EDEF	
COc1ccc2[nH]c(=O)c([C@@H]3NC(=O)NC4=C3C(=O)CCC4)cc2c1	103288466	NUDBOMVGQPLJJI-INIZCTEOSA-N	339.351	1.898	30	1	EDEF	
O/N=C/c1ccc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)c1	40952438	SSOSEJMXELOYBQ-XHQRYOPUSA-P	348.406	1.974	30	1	EDEF	
CC(=N)N1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	261133964	LRKZMAAORIFJMH-XAJHFOFHSA-N	330.384	1.285	30	1	EDEF	
O=C(NO)[C@H]1COC(c2cnn(-c3ccccc3)c2C(F)(F)F)=N1	13474936	AAXNUNXDIMWRLT-SNVBAGLBSA-N	340.261	1.542	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@@H]3OC(=O)C(=C)[C@H]13)[C@@](C)(O)C=C[C@H]2O	2356375570	CJDCNWKOLLJGEK-PMTMETLSSA-N	348.395	1.280	30	1	EDEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860652	HFOOFKXHVYPHNK-SFHVURJKSA-N	346.335	1.528	30	3	EDEF	
C#C[C@]12O[C@]1(CO)[C@H]1[C@H](CC2=O)[C@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356496081	OALKGOAONKVJBG-YGAKERMQSA-N	332.440	1.922	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@]1(C)O)[C@H]23	2356575814	CKFXJHJHEXJESP-ATNYBXOESA-N	335.400	1.193	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)C(=O)C=C[C@](C)(O)[C@@H]21	2356582412	HOHSTRYJPSAWAN-AGTQMTGSSA-N	348.395	1.568	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85489507	UPCTWJNMQCQZPT-XWTOHMHBSA-N	346.379	1.029	30	1	EDEF	biogenic,in-vitro
COCC/N=C1/C=C(O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@H]32)C1=O	100894677	UXRWOXKCLCYPFX-PHLSELPYSA-N	345.355	1.383	30	1	EDEF	
Cn1cc(-c2ncc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)s2)cn1	587020877	CFRSLYZSFPRKSW-UHFFFAOYSA-N	333.340	1.620	30	1	EDEF	
CCCCCCCCCC/N=C1/SC[C@H]2[C@H](O)[C@@H](O)[C@H](CO)N12	1772598230	KZFUVJOWYFCJRT-FSKGAIIPSA-N	344.521	1.997	30	1	EDEF	
COC1=CC(=O)C=C(OC)C1(OC)c1cc(OC)c(O)c(OC)c1	13383920	OAXZZZIADKILMA-UHFFFAOYSA-N	336.340	1.894	30	1	EDEF	biogenic,in-vitro
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c(Cl)c1Cl	28704394	BUYOOVDGMGEACG-KCJUWKMLSA-N	326.139	1.767	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238741741	IGZIQAJJXGRAJF-XBSKZCIGSA-N	348.395	1.107	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897582	YNWIYNATIPUZCY-YESZJQIVSA-N	346.383	1.867	30	1	EDEF	
NN=c1cc[nH]c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889185	HGTIMQWUAHZYAI-UHFFFAOYSA-N	349.221	1.806	30	1	EDEF	
COCCN1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1	28570140	OJHUAZLBDXRNHA-UHFFFAOYSA-N	345.432	1.317	30	1	EDEF	
CCCC(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1	61904450	OFISFUBPUYXCQG-MRXNPFEDSA-N	349.412	1.154	30	3	EDEF	
C=CCCCCCCCCCOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28951454	BGOHLBQTESFULW-NQNKBUKLSA-N	332.437	1.110	30	1	EDEF	
N#Cc1ccccc1N1CCN(CCCn2cnc([N+](=O)[O-])n2)CC1	96938744	YGIAHDIFZLTWBG-UHFFFAOYSA-N	341.375	1.270	30	1	EDEF	
COC1=C(OC)[C@@]23CCc4ccc(OC)c(O)c4[C@@]2(CCN3)CC1=O	31716225	KTRLYLXLXTXHPM-MOPGFXCFSA-N	345.395	1.794	30	1	EDEF	biogenic
Cc1cnc2[nH]c(CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc2c1	586929334	UACSRYCDZYOJDZ-UHFFFAOYSA-N	341.396	1.959	30	1	EDEF	
CCCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	13605727	GVUQMZAQOMZWBL-SNVBAGLBSA-N	345.355	1.460	30	1	EDEF	
C/C(=N\OCC(=O)OCCN1CCOCC1)c1ccc(Cl)cc1	169332303	MDJNAWKIPCSWAJ-QGOAFFKASA-N	340.807	1.956	30	1	EDEF	
C=CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccccc1OC	2356293870	LOHVBTVXZXUBIM-HOCLYGCPSA-N	331.416	1.249	30	1	EDEF	
C[C@H]1CO[C@@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	58509480	ZBAZBVDEVURBES-AUYAEMIRSA-N	345.330	1.056	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)OC)[C@H]1[C@@]2(C)CC[C@@H](O)[C@@]14OC2=O	2356620766	DWEUGBMJVVARSR-DIVSOZEFSA-N	344.407	1.835	30	1	EDEF	
O=S(=O)(N/N=C/c1c2ccccc2cc[n+]1[O-])c1ccccc1	169345313	FJAWQJRAQYWPFF-SFQUDFHCSA-N	327.365	1.786	30	1	EDEF	
C#CCN(C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN)C1CC1	29046889	SHSUQLQDTJDCTQ-IFXJQAMLSA-N	326.396	1.298	30	1	EDEF	
C[C@@H]1C[C@H]2[C@H]3C=C4C(=O)O[C@H](CC[C@@H](O)C[C@H]3C=C[C@@H]2C1=O)C4=O	2356500434	VTYSUCVVALGVGJ-FNKOSSKWSA-N	330.380	1.596	30	1	EDEF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ccc(C#N)cc2[nH]1	586929457	DCZULSKGWLXSJH-UHFFFAOYSA-N	342.380	1.969	30	1	EDEF	
C#CCNCc1ccc(CN2[C@H]3[C@@H]4[C@H]5C[C@@H]6[C@@H]4[C@]2(O)[C@H]2[C@H]6[C@@H]5[C@@H]32)cc1	1857585403	SLRQRSNVMWWBMB-IUJDWQABSA-N	332.447	1.670	30	1	EDEF	
C=C[C@]12COC(=O)C[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](CC(=O)C(=C)CO)C2	2356306794	RXXVLFCFGHCINE-ZVABZFSXSA-N	346.379	1.347	30	1	EDEF	
CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(Cl)ccc2[n+]1[O-]	100918414	QSYUWLRJQWMBDS-UHFFFAOYSA-N	335.795	1.385	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356574651	HTMKOAFMZCKEJF-FANAUTMBSA-N	348.395	1.378	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)OC)[C@@H]1[C@@]2(C)CC[C@H](O)[C@@]14OC2=O	2356620767	DWEUGBMJVVARSR-LAGSOEKPSA-N	344.407	1.835	30	1	EDEF	
N#C[C@H]1CC[C@H](O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221167914	UGSKHTPSJYLBMM-ZLDLUXBVSA-N	325.372	1.951	30	1	EDEF	
O=C(N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1	299821648	LGMNTGBSDLNSAJ-INIZCTEOSA-N	336.351	1.849	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(\C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	169359024	LXINRHXYVUTAMQ-FVBAWQLJSA-N	346.379	1.798	30	1	EDEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CC(O)C3)cc2)nc1C	1857602080	QIJHLPGRUMLAFI-KEBDBYFISA-N	344.444	1.506	30	1	EDEF	
CN1N=C(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@@H]2C[C@@H]2C1=O	3951731	XYERDESZDWXJLR-BVIHXZOGSA-N	340.383	1.142	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	523042235	SJBLNIUSBRGFNL-LAOQMUKWSA-N	348.395	1.282	30	1	EDEF	biogenic
C[C@@H](N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1	1772637165	AQMBHDNBLFKZNE-CLCXKQKWSA-N	338.407	1.992	30	1	EDEF	
COc1cc([C@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC	14968158	MRGVCWULZNEIIL-GFCCVEGCSA-N	344.371	1.060	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@H]2[C@H]3C(=O)O	2356765534	YJIQJJBRDGOEGA-UVWQICLHSA-N	346.423	1.771	30	1	EDEF	
C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@@H](O)c1cc(=O)[nH]c2ccccc12	238759379	CKTWUPKTWOKVDJ-SZUHRMQMSA-N	326.396	1.573	30	1	EDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)C(=O)NC[C@@H]2C#N	587797246	RKDPDRIFMVJFSB-CMCSKWMBSA-N	338.180	1.587	30	1	EDEF	
C#CCOc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1-n1ccnn1	1857619044	NDIQQLSUFAGMMC-UHFFFAOYSA-N	337.295	1.140	30	1	EDEF	
C=C(OC)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238739654	HYZOEVOCGUMGAG-RHJCGQNESA-N	346.379	1.669	30	1	EDEF	
C=C1C[C@H](OC(=O)C(C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	238769147	FOMHPECKWLAUSD-URUZQALBSA-N	348.395	1.378	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1ccccc1	1542018	GTBJTISRJIZWKE-HIFRSBDPSA-N	335.404	1.148	30	1	EDEF	
COc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)c(OC)n1	113412123	WRUDURWUPDUGSG-CYBMUJFWSA-N	339.395	1.961	30	1	EDEF	
C[C@@]12CNC(=O)N1C(=O)N(c1ccc(C#N)c(C(F)(F)F)c1)C2=O	40762187	NEEMHIZBKTVYCW-ZDUSSCGKSA-N	338.245	1.828	30	1	EDEF	
C#Cc1ccc2c(c1)[C@@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2	201258567	PJQDCZWRRAXUDS-OAAAQFAESA-N	337.423	1.781	30	1	EDEF	
COC1=C(OC)C(=O)/C(=C2\NC(N)=NC=C2c2csc(C)n2)C=C1	104025446	YYSCYPMOFQYRTO-LCYFTJDESA-N	344.396	1.608	30	3	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)NCC1=O	2356715762	QLBLRBBMTXOYJH-DOCOLPATSA-N	347.411	1.446	30	1	EDEF	
C=C[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	13382847	BSKJBXMBXQAZIZ-FQEVSTJZSA-N	346.342	1.856	30	1	EDEF	biogenic
C=C(C(=O)OC)[C@]12O[C@H]1C[C@]1(C)[C@H](C(C)=CC[C@H]1O)[C@H]2OC(C)=O	238788734	UDFOELIBEQZESX-UJARPBSLSA-N	336.384	1.522	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	257532741	RLZCMPYLILLRSS-CFGGWMAMSA-N	346.379	1.956	30	1	EDEF	biogenic
COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587788079	ZZKGEWHWQHFCTP-NEPJUHHUSA-N	344.334	1.991	30	1	EDEF	
C#CCOc1ccc(-c2nc3cc(S(N)(=O)=O)ccc3[nH]2)cc1	587564712	VYOBLVOWCFVZGV-UHFFFAOYSA-N	327.365	1.889	30	1	EDEF	
COc1ccc([C@@H]2C[C@]3(O)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1	13118665	UOJQEHSZVBJXEH-MNKNLDABSA-N	336.351	1.181	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13585435	DCIRUFYVMCAGPO-CBRVZPNPSA-N	346.379	1.488	30	1	EDEF	biogenic
CC[C@H](C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1	13864000	FCYBWLNLMVDLRH-CQSZACIVSA-N	344.433	1.626	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@H]2[C@]1(C)C(O)=C1C(=O)CNC1=O	2356343812	VHGTVBAZDFWWOL-HEFAAZLMSA-N	347.411	1.446	30	1	EDEF	
C#CC=CCCC[C@H](O)C=CC#CC#CCCCC#CC#C[C@H](O)CO	2356411301	LJVSFZWRHGCGBU-GOTSBHOMSA-N	348.442	1.800	30	1	EDEF	
C=CCn1c(SCC(=O)N2CCCCC2)nc(=O)c(CC)c1O	103570157	NLGWCVLXGWJNHB-UHFFFAOYSA-N	337.445	1.802	30	1	EDEF	
C=CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	28951446	CBARNIRAYRURSB-NQNKBUKLSA-N	332.437	1.110	30	1	EDEF	
C=C1C(=O)[C@@]23CO[C@@H]4CC(=O)C(C)(C)[C@@H]5[C@H](O)OC[C@@]45[C@H]2CC[C@H]1C3	2356494329	APTZJJNXXCVEPD-QPJREPIJSA-N	346.423	1.877	30	1	EDEF	
C=C(C)[C@@H]1C[C@]23C(=O)[C@H](C(=O)C(C)C)C(=O)[C@@]2(O)C(=O)C[C@H]3C1(C)C	2356504517	VAYRSYYWQRESEN-FMOKVMPWSA-N	346.423	1.908	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238768270	VFOHPKBOIYTDJT-JXFKRLDRSA-N	348.395	1.107	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	6500200	PJPCXOXBOKWIJL-UKAIMHOOSA-N	347.455	1.802	30	1	EDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(F)c(F)c1	27308803	AVZAZWLBFZHOSI-UHFFFAOYSA-N	329.351	1.502	30	1	EDEF	
C#CC=C[C@@H](O)CCCC=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356751753	MCGQEEDLOVPSRE-DHIUTWEWSA-N	348.442	1.800	30	1	EDEF	
CN(CCc1ccccn1)[C@@H]1CCN(c2cccc(C#N)n2)C[C@H]1O	71753123	MNPQFSXAJJUEDT-QZTJIDSGSA-N	337.427	1.462	30	1	EDEF	
CCC(=O)C=C[C@H](O)[C@H](O)C=C[C@@H](O)CCCCCCCC(=O)O	2356329088	RWRZWXXOIGHLQX-YESZJQIVSA-N	342.432	1.976	30	1	EDEF	
COc1cc(Cc2cnc(N)nc2N)cc(OCCCC#N)c1OC	45190861	DZHMMFBCRPRJMV-UHFFFAOYSA-N	343.387	1.932	30	1	EDEF	
Nc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cn1	587262609	YXJDMBOOSPDDLL-UHFFFAOYSA-N	325.284	1.597	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)[N@@]3[C@@]24C=C(O)C1=O	1857582804	JHQXILBWKAUJFN-CLPJCENMSA-N	339.347	1.709	30	1	EDEF	
Cn1ncc2c(=O)n(-c3cc(OCC#N)c(Cl)cc3F)nnc21	103288650	YVPYOIHDRNHKGY-UHFFFAOYSA-N	334.698	1.209	30	1	EDEF	
CC(C)[C@@H](C(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26250997	MIQFXJKPZRPRNQ-ZIAGYGMSSA-N	347.371	1.057	30	1	EDEF	
CCNC(=O)Nc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1	66076381	FZLORSQOZYRYHS-DNTJNYDQSA-N	330.348	1.973	30	1	EDEF	
CCC[C@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O	38541486	AVCPRTNVVRPELB-LIBAHTEVSA-N	328.320	1.951	30	1	EDEF	in-man
C=C(CO)C(=O)O[C@H]1CC(CO)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]12	1911577984	RBLONIARBGLMQX-IKGGRYGDSA-N	348.395	1.593	30	1	EDEF	
O=C1CNC[C@@H]2[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H](CO)N12	95797054	XPSHGEXNPFHUTP-SBHAEUEKSA-N	338.451	1.877	30	1	EDEF	
CS(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N	95897461	CRXSCSOEZCOBCF-BBWFWOEESA-N	330.409	1.060	30	1	EDEF	
NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3cc(CO)ccc32)cc1	101216693	LDTVCPBBOXODRG-PVJNQWLSSA-N	345.380	1.265	30	1	EDEF	
CCCCCCCCS(=O)(=O)N[C@@H]1CC[C@H](CC(=O)O)[C@H]1O	58583937	QTMRSPJHMPUVKD-UMVBOHGHSA-N	335.466	1.881	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1	95795007	OUKAGPBTRJAGIF-CMKODMSKSA-N	333.391	1.484	30	1	EDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(C)=O)[C@@H]1c1ccccc1	2356407174	RPGIVODCEKMHEE-BQFCYCMXSA-N	331.416	1.585	30	1	EDEF	
CC[C@@H](C)C1=CC(=O)[C@H]2[C@H](O)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO	28969785	IKHHODUJTQSREF-JPSZPDDFSA-N	338.444	1.493	30	1	EDEF	
CC(=O)OC1=C[C@]2(OC(C)=O)CC(C)(C)[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]12	102956673	HGLNSMLFIIDKCZ-OVWQWFNUSA-N	332.352	1.735	30	1	EDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1C[C@H](O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12	2356652235	UKLXBKNTSRRSJH-SGYDSSKJSA-N	336.472	1.882	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](CC(C)=O)CC3	15204297	GSFZJZIJMJCRDN-MRVPVSSYSA-N	332.308	1.680	30	1	EDEF	biogenic
O=C(C[C@@H](S)C(F)(F)F)N[C@@H](Cc1ccc(O)cc1)C(=O)O	42919941	WNSYCMPKITTXAY-VHSXEESVSA-N	337.319	1.755	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C/[C@H](O)C/C=C(/C)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238751934	UYMFHMBJDXOWGB-GGKRSNEGSA-N	348.395	1.590	30	1	EDEF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1	586922269	SBKKRKBMUZTVJZ-UHFFFAOYSA-N	349.803	1.936	30	1	EDEF	
C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5	13643633	YTYSMQUWSIEJSV-XFWGSAIBSA-N	341.407	1.956	30	1	EDEF	
C#C/C=C/[C@H](O)CCC/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO	14770723	MCGQEEDLOVPSRE-TWRWITPWSA-N	348.442	1.800	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](C=C[C@H]1O)[C@H]4O	254010077	CDXKGPDOCVNEGD-SCSJLPSOSA-N	348.395	1.258	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)/C=C(\C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	100522186	LXINRHXYVUTAMQ-METJIBJGSA-N	346.379	1.798	30	1	EDEF	
COC1=C/C(=C/NN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)C=CC1=O	100509577	NYEQDKJNYRZYEV-OGLSXCKBSA-N	326.352	1.241	30	3	EDEF	
CCNC(=O)OCc1c2c(n3c1[C@H](O)CC3)C(=O)C=C(OC)C2=O	29340326	WRONRQMLFZDMKN-SECBINFHSA-N	334.328	1.081	30	1	EDEF	
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3C(=O)CC[C@@]132	14715293	HKTYWBZUTFHGKL-ZWKOTPCHSA-N	331.368	1.647	30	1	EDEF	biogenic
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@@]32O)C1=O	95099229	MMIGSLPKWUHYCM-MXHRBALISA-N	346.423	1.023	30	1	EDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)/C=C/[C@@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	105368435	DUQSSEQKLJQACA-UDQOCXBCSA-N	348.395	1.878	30	1	EDEF	
N[C@@H](C[C@@H]1C/C(=N/[C@@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	100031011	QDTWKLJWNHRCPJ-WGCYKYFSSA-N	328.368	1.816	30	1	EDEF	in-vivo
O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccccc1)C2)NO	45338400	MZSLESUSLKWXOV-INIZCTEOSA-N	341.367	1.224	30	1	EDEF	
C[C@@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]1O	165250587	NZWHRXXSCOJPJP-ANRKFTHVSA-N	348.439	1.390	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N/CCc2ccc(O)c(O)c2)C[C@@H](C(=O)O)N1	136768601	PDKFHZWVCCZUIF-PDRIXVMVSA-N	346.339	1.053	30	1	EDEF	
N#CCNC(=O)C1(NC(=O)c2ccc(Cl)cc2N)CCCCC1	474609972	YIZGSWYIXVMETJ-UHFFFAOYSA-N	334.807	1.995	30	1	EDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)n1	587885735	SCAOFVQVXZXIRX-UHFFFAOYSA-N	337.210	2.020	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)C=C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356557406	NFIYJMSMCPHBGU-DRMAHVMPSA-N	348.395	1.878	30	1	EDEF	
O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1F	145237292	XPEZAWUUXFAVNB-UHFFFAOYSA-N	335.316	1.841	30	1	EDEF	
C=C1CC[C@H]2[C@@H]([C@H]3[C@H]1C1=C(C[C@@](C)(O)C1=O)[C@@H](O)[C@]3(C)O)C2(C)C	238762678	ULTLCEHKKUQPKL-XFCSGSJFSA-N	332.440	1.987	30	1	EDEF	
N#Cc1ccc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)nc1	1772629388	HXNZAVZZAPTZBP-UHFFFAOYSA-N	337.339	1.638	30	1	EDEF	
C/C(=N\NC(=S)NNC(=S)NC1CCCC1)c1ccccn1	13650650	NWIGGJNBNLBREV-LICLKQGHSA-N	336.490	1.591	30	1	EDEF	
CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	15274166	ZUVKMJVHYBUAHI-CIAFIKGSSA-N	332.352	1.687	30	1	EDEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(COC(=O)[C@]3(C)CO3)=CC[C@H]12	253639000	LOUNGXZNOZNTTI-GJYPPUQNSA-N	348.395	1.835	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@@]14OC2=O	100774720	APBPHWLOGNJBLH-GNRHHIQSSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
O=C(/C=C1\NC(=O)c2ccccc21)NCCCCCCC(=O)NO	1857543633	ZOUYFZZOBWIIRN-KAMYIIQDSA-N	331.372	1.343	30	1	EDEF	
CCN(CC)c1nc(NCC/N=C(/NC)NC#N)c2ccccc2n1	27104195	GKMGLAWGOZTXPH-UHFFFAOYSA-N	340.435	1.534	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@](C)(O)C=C3C(=O)[C@]4(C)O[C@H]4[C@@]3(O)C1=O)C2(C)C	2356781568	IWOUTWNBTMSJLV-WOIKATSOSA-N	348.439	1.796	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898105	LIAUQGYQVCFFMZ-IXDOHACOSA-N	346.383	1.867	30	1	EDEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCCC2)ccc1F	14946085	IIQSQAQWNDFQLF-CQSZACIVSA-N	344.408	1.867	30	1	EDEF	
CCCCCCCN(C)C(=O)CCNC(=O)[C@H](O)C(C)(C)CO	1857610714	GLMWJBAVGBAYTC-HNNXBMFYSA-N	330.469	1.301	30	1	EDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2cccc(O)c2)s1	28975829	SGPCCPOHXPAEJX-GIDUJCDVSA-N	345.344	1.998	30	1	EDEF	
N[C@@H](CCC(=O)Nc1ccc(OCc2ccccc2)cc1)C(=O)NO	40918252	LGHRQKLEHUUUHD-INIZCTEOSA-N	343.383	1.817	30	1	EDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5	195033799	KNZUCVGOSRJZOV-OVISCLGUSA-N	330.384	1.179	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@H](CC(C)=O)O1)C2=O	238735744	XMKYJFYLCGTMAT-MRVPVSSYSA-N	332.308	1.898	30	1	EDEF	
CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O	5839529	AVCPRTNVVRPELB-YRUZYCQGSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
N#CCC(=O)N1CCCC[C@]12CCN(c1ncnc3nc[nH]c13)C2	169699035	FGNASEKGKPCKCJ-MRXNPFEDSA-N	325.376	1.228	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@@H]2[C@H]3C(=O)O	100775007	GKOVHAGMHIIKFS-RYTKBVPISA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
CC(C)N(/C=N\c1ccn([C@@H]2C[C@@H](F)[C@H](CO)O2)c(=O)n1)C(C)C	53151305	GYFKTPHLEZJCMH-UKBRMVGDSA-N	340.399	1.640	30	1	EDEF	
C=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21	26500876	SVIKDWFCKHXZPU-OWCLPIDISA-N	328.368	1.957	30	1	EDEF	
COC1=CC(=O)C=C([C@@H](O)OC)[C@]12Oc1cc(C)cc(O)c1C2=O	2356317975	HBDJMPVBZOUTDK-IRXDYDNUSA-N	332.308	1.019	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C[C@@H]3O[C@H]3C(COC(=O)C(C)C)=CC[C@@H]12	2356430027	NGJFWNMOFJFTQV-YVSFHVDLSA-N	348.395	1.690	30	1	EDEF	
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@@H](c2ccccc2)C1	29038141	XKPUKZQRNSFQLM-PMPSAXMXSA-N	343.427	1.266	30	1	EDEF	
Cc1ncnc(N2CCC(CCO)CC2)c1C#Cc1ccc(N)nc1	149219868	MFTBDTMRLLVYSZ-UHFFFAOYSA-N	337.427	1.761	30	1	EDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	238771902	DSQVDVNRUHEULI-IPXJXJKCSA-N	348.395	1.305	30	1	EDEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCCC3)ccc1OCC2	205786836	KQLKRYLMZZNINQ-UHFFFAOYSA-N	337.379	1.698	30	1	EDEF	
N[S@@+](=O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	377846733	HSBAHSOAKORZMA-IZHWHUGBSA-O	347.416	1.231	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C[C@@H]3O[C@@H]3C(COC(=O)C(C)C)=CC[C@@H]12	2356430022	NGJFWNMOFJFTQV-VVLHAWIVSA-N	348.395	1.690	30	1	EDEF	
CC1=CC(NN/C=C2\C=CC(=O)C=C2O)=N/C(=C2/C=CC=CC2=O)N1	100562381	WJOHDYUWXXXZBD-ZOCPVQLTSA-N	336.351	1.358	30	3	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	257498718	NYKKBHKMCOFCSE-RAPWYXBGSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1	4238437	HSGQLPZVNCGCPT-UHFFFAOYSA-N	335.367	1.894	30	1	EDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	2356393481	KZIDPEQFJTXYLP-IPWKSRHNSA-N	338.400	1.459	30	1	EDEF	
N#Cc1c(NCCCn2ccnc2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	100917726	OFTWREZVXDDDFN-UHFFFAOYSA-N	344.762	1.330	30	1	EDEF	
O=C1C=CC=C/C1=C1\C[C@H](C(=O)Nc2ccc3c(c2)OCO3)ON1	104009028	UAXRCMLJQKAELE-YUQCYMQKSA-N	326.308	1.597	30	3	EDEF	
N#Cc1ccc(NC(=O)C[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27311151	SZNYTDISHYXTID-VIFPVBQESA-N	329.234	1.019	30	1	EDEF	
COc1cc(C(=O)O[C@@H](C(N)=O)[C@@]2(C)CO2)c2cccc(C)c2c1	14490590	KDYGKLQSWCCUFT-MAUKXSAKSA-N	329.352	1.956	30	1	EDEF	biogenic
C=C1C(=O)O[C@@H]2C3=C(CO)CC[C@H](OC(=O)[C@]4(C)CO4)[C@]3(C)CC[C@@H]12	238772711	PDGYHHFWUZYXNN-QBQAKCNGSA-N	348.395	1.668	30	1	EDEF	
C=C1[C@H](O)[C@@]23CC[C@@H]1C=C2[C@@H](C(=O)O)[C@@H]1[C@]2(C)C(=O)O[C@@]13CC[C@H]2O	59587906	JTZFSLGTRUNHFY-NJZRLAPOSA-N	346.379	1.027	30	1	EDEF	
C=C[C@@]12CN[C@H]3[C@@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)N(OC)c4ccccc41)[C@H]32	2356557128	BBBLQIRPMRQGBX-UWIBADQJSA-N	338.407	1.641	30	1	EDEF	
O=C(O)CSC1=C(SCC(=O)O)C(=O)c2ncccc2C1=O	40835123	AIVVBVQUWBLFNA-UHFFFAOYSA-N	339.350	1.308	30	1	EDEF	
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	169310705	KNZUCVGOSRJZOV-BZBVQPPXSA-N	330.384	1.179	30	1	EDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@H](O)CO2	205787424	KRUKPFJPTKFCTF-LLVKDONJSA-N	344.392	1.457	30	1	EDEF	
COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@H](OC)[C@@H]1O[C@@H]14)OCO2	2356415766	VXGWEUCZZKLWFB-TVZYAZDHSA-N	331.368	1.436	30	1	EDEF	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCCCc1ccccc1	36330468	LTUDIRZHKLPEAI-UAGQMJEPSA-N	337.533	1.997	30	1	EDEF	
N#CN/C(=N\[C@@H]1c2cc(C#N)ccc2OC[C@H]1O)Nc1ccccc1	13741501	LHOSXQKQORMBRC-NVXWUHKLSA-N	333.351	1.891	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)n(C)n3)nc-2c2n(c1=O)C[C@@H](CC)N2	169724906	RDFUOQWXBKMFPT-LLVKDONJSA-N	339.403	1.644	30	1	EDEF	
COc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1Cl	2462021	RGMVPSKSQSSKSW-KOLCDFICSA-N	332.834	1.838	30	1	EDEF	
N#C[C@H]1CN(Cc2cccc(OCc3ccccn3)c2)C(=O)NC1=O	209015985	GXJMWLOIHGNBKF-AWEZNQCLSA-N	336.351	1.852	30	1	EDEF	
C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(O)C[C@@H]1C(=O)N[C@@H](C)C(=O)N12	2356323497	LNQGVLLVNIPEPY-VZARTXAGSA-N	341.411	1.327	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@H]4[C@](C)(CCC[C@@]4(C)C=O)[C@H]2C(=O)C[C@H]1[C@H]3O	2356383472	NVAKZXVVXNMSDA-YDEWFIFOSA-N	346.423	1.454	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@H]3O[C@]3(C)[C@@H]21	2356426522	CRZKNXZRUVOWKC-WDTMVWLPSA-N	348.395	1.520	30	1	EDEF	
N#C[C@@H]1[C@@H](n2cc(C(N)=O)c(Nc3ccccc3)n2)CCC[C@H]1O	221186140	FKJBQRCKTBINOO-VHDGCEQUSA-N	325.372	1.951	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@@H](C)CN2	82210718	YGEZKXRRQPWTKR-LBPRGKRZSA-N	342.399	1.803	30	1	EDEF	
CC[C@H]1C(=O)OC[C@H]1Cc1c[n+](C/C(=N\O)c2ccccc2)cn1C	169339286	TZIKFWVNWYVAGY-YLEKHRKWSA-O	342.419	1.933	30	1	EDEF	
C[C@@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1	1857767618	IGBHNNFWJLUBKS-GFCCVEGCSA-N	345.399	1.933	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781408	UPCTWJNMQCQZPT-XJBLYOGMSA-N	346.379	1.029	30	1	EDEF	endogenous,in-man
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@H]2[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	2356411472	PXZCGMKCJOVSST-NPRUQGIFSA-N	348.439	1.246	30	1	EDEF	
CC1=C[C@H](C)[C@H](O)C2=CC(=O)C=C(NC(=O)[C@H](C)C(=O)[C@@H](C)C1)C2=O	2356700214	CQCLRTCGJBZPOH-PXDYOCJYSA-N	345.395	1.253	30	1	EDEF	
O=C1[C@H](Cc2ccc(F)cc2)N[C@H](Cc2ccccc2)C(=O)N1O	33818901	WDIUAMCPLUJNOL-CVEARBPZSA-N	328.343	1.696	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(F)c1)N1C[C@@H](CC)C=N1	72124639	NYRNJCUCECMHEN-NSHDSACASA-N	326.397	1.808	30	1	EDEF	
C[C@@]1(C=O)[C@H]2CC=C3C[C@H](C(O)(CO)CO)CC[C@H]3[C@@H]2CC[C@H]1O	238788844	LBIMNJHMFABCIU-GVLSGGHMSA-N	338.444	1.041	30	1	EDEF	
C[C@]12CC[C@@H]3C(=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]34C)[C@]1(O)CCC2=O	255254632	OMQCWEJQYPUGJG-KMJXFIGCSA-N	334.412	1.144	30	1	EDEF	
CCOC1=CC(=O)/C(=C/NNc2cc(N3CCOCC3)ncn2)C=C1	104001611	ZVGONXSRMUXVMC-ACCUITESSA-N	343.387	1.173	30	3	EDEF	
N#CCNC(=O)[C@H](NC(=O)c1ccccc1)OCCc1ccccc1	82064790	DIWVVFMVOPXAKH-LJQANCHMSA-N	337.379	1.642	30	1	EDEF	
N#CCNC(=O)C1(NC(=O)c2ccc([N+](=O)[O-])c(F)c2)CCCCC1	474609978	YLPBVLCRUFBDEO-UHFFFAOYSA-N	348.334	1.806	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	1857769251	IMCRQBUQWXZEDV-OBHPAOCOSA-N	348.439	1.403	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@@H](C[C@H](C)O)O1)C2=O	2356436619	TZOBDSKKDKBNHS-YUMQZZPRSA-N	334.324	1.689	30	1	EDEF	
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)[C@@H]3[C@@H]4[C@H](C[C@]3(C)O)OC(=O)[C@H]4[C@H]2C1	2356804520	ZEKZYNGWXZYYRJ-OBAYLTIJSA-N	332.396	1.387	30	1	EDEF	
N#Cc1c(Cl)c(Cl)c(S(=O)(=O)O)c(C(N)=O)c1Cl	2356831256	JNMMKKYUIIQPDG-UHFFFAOYSA-N	329.548	1.864	30	1	EDEF	
COc1cc2c(c(O)c1OC)C(=O)C[C@@H]([C@]1(O)C=CC(=O)CC1)O2	222167741	CKKVFHZSGFGFOK-GUYCJALGSA-N	334.324	1.393	30	1	EDEF	
CC1=C2[C@H]3OC(=O)[C@@H](CN4CCNCC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051209	BJDVEZPXUBPMAD-IPQUUHLSSA-N	330.428	1.305	30	1	EDEF	
N[S@@+](=O)(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	377836275	NHFZWWWZJZRAQS-HJPURHCSSA-O	333.433	1.803	30	1	EDEF	
C[C@@]12C(=O)O[C@H]3C[C@H]4C5=C(CC[C@H]4[C@]4(CC[C@@]1(O)OC4)[C@@H]32)C(=O)CO5	685935648	KGRQDFZHUBOWKM-GLMUTUJVSA-N	346.379	1.317	30	1	EDEF	biogenic,in-vitro
O[C@@H]1[C@@H](OC[C@@H]2CO2)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5	103269006	AQYZMCIPETYLJU-MQSDJCRFSA-N	343.379	1.172	30	1	EDEF	
O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccccc1)C(=O)O	26667056	YFCXHJCDCADSFC-GFCCVEGCSA-N	335.337	1.409	30	1	EDEF	
C=C(C)C(=O)[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356536960	WPPJFAOGWLRIDB-KJPHAFAOSA-N	344.363	1.410	30	1	EDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]1[C@H]2CC(=O)N1C	2356611153	MENBYVFGLMZQHZ-RFIOUTRPSA-N	345.395	1.317	30	1	EDEF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2cccc(C#N)c2)[C@@H]1O	2356743478	FXDHAWCCPNTQOB-BQFCYCMXSA-N	345.443	1.329	30	1	EDEF	
COc1ccc(CCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC	40892449	DOUNOGSCSVQUSN-KBPBESRZSA-N	335.379	1.298	30	1	EDEF	
O=C(CS)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O	13600089	CZDSEQUNZGMJPF-MJBXVCDLSA-N	348.424	1.164	30	1	EDEF	
CCc1cnc2c(C#N)c(N3CCN(c4ncccn4)CC3)ccn12	45353404	ZYEGAYHGEQOYEW-UHFFFAOYSA-N	333.399	1.885	30	1	EDEF	
CCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	101085193	RYRIIKXXTHWTCG-DTQAZKPQSA-N	333.329	1.202	30	1	EDEF	
CC(C)(C)[C@H]1CC(CNC(=O)/C(C#N)=N/OCc2cccnc2)=NO1	26158166	ONDUEQSNYWSSOS-QQHUYRGFSA-N	343.387	1.785	30	1	EDEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)O)NO	26574113	JWBDKOVIYGTOQN-ZIAGYGMSSA-N	334.372	1.207	30	1	EDEF	
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23	39436225	COHUFMBRBUPZPA-TUSLHEEYSA-N	349.383	1.126	30	1	EDEF	
CC(=O)O[C@H]1C[C@@H](C)[C@H](C(=O)O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O	40918084	UTWAQGXEORDUFH-SVLWDWOGSA-N	326.389	1.641	30	1	EDEF	
N#CCc1nn2c(CCC(=O)c3nc4ccccc4[nH]3)nnc2s1	95592915	XHRPKCXOTVOFLC-UHFFFAOYSA-N	337.368	1.944	30	1	EDEF	
Nc1ccnc2[nH]c(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc12	587261371	AEJXYVFBXMRRHW-UHFFFAOYSA-N	325.284	1.597	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(=N)N)cc3[nH]2)C1=O	587037916	ADXYESZOEYILAQ-NSHDSACASA-N	329.385	1.639	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C#N)c3)c(F)c2)C(=O)O1	3828788	AUSXUKWTTCOLJV-AWEZNQCLSA-N	342.330	1.949	30	1	EDEF	
CO/N=C1/C(=O)N(CCCCCCC(=O)NO)c2ccc(F)cc21	103292934	UBUVKJFZOOOSJU-XDJHFCHBSA-N	337.351	1.979	30	1	EDEF	
CNC(=Cc1ccc(OC)cc1)[C@]1(NC)C[C@]2(O)C=CC(=O)C[C@H]21	2356465853	JXKBPIJDURBKRN-QRQLOZEOSA-N	328.412	1.494	30	1	EDEF	
CCc1ncnc(N2CCC(O)CC2)c1C#Cc1ccc(NC)nc1	149266638	VSTCZMLMOFOMFM-UHFFFAOYSA-N	337.427	1.837	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	238739109	KVVMQRLBODZZRT-VELVDXENSA-N	348.439	1.247	30	1	EDEF	
C=C1CS[C@H]([C@@](C=O)(NC(=O)c2ccccc2)OC)N=C1C(=O)O	95921292	DDPBNTJUSOYARI-CVEARBPZSA-N	348.380	1.113	30	1	EDEF	in-vitro
O=C(NO)[C@H]1CCS(=O)(=O)N1c1ccc(-c2ccccc2)cc1	13579350	WEJRAOYHTAOVFY-OAHLLOKOSA-N	332.381	1.768	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	101687565	LHWIBAFYDZHDSL-TXWJGPDJSA-N	348.439	1.405	30	1	EDEF	
CN(C)S(=O)(=O)Nc1cccc(/C(=N/O)c2ccc(CO)cc2)c1	27419358	VGHDQKFBXZBAIQ-WUKNDPDISA-N	349.412	1.624	30	1	EDEF	
Cc1[nH]cnc1CSCC/N=C(\NC#N)NCCCc1cnc[nH]1	29215455	PQUQRZNCELUSMN-UHFFFAOYSA-N	346.464	1.324	30	1	EDEF	
COC(=O)[C@@]1(c2c(OC)oc3cccc(O)c3c2=O)OC=C(C)C1=O	2356746461	YASMNKRZQYEBRV-KRWDZBQOSA-N	346.291	1.379	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@H]2CN(CC(C)C)CCC[C@H]2O)cc1	2356825684	HTTLHWPGCHPSFB-RBUKOAKNSA-N	344.455	1.910	30	1	EDEF	
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@@H](O)[C@H]2O[C@@H]32)cc1	238784939	NCTQHEIGOUNMQS-XYVMCAHJSA-N	330.336	1.281	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898102	LIAUQGYQVCFFMZ-ULQDDVLXSA-N	346.383	1.867	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	257475391	LOILTCBRRAVDAF-NWIYSXMMSA-N	348.395	1.870	30	1	EDEF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	1772640175	AGKVNWYTKXDWOE-KKUMJFAQSA-N	348.399	1.487	30	1	EDEF	
C[C@H](N=c1[nH]cc(C#N)c(=N)[nH]1)c1cc2cc(Cl)ccc2[nH]c1=O	1857595076	NEMZJLWUVYTNQK-QMMMGPOBSA-N	340.774	1.851	30	1	EDEF	
C=C1OC(=O)c2c(O)cc(O)c(CN3C(=O)CC[C@H]3C(C)=O)c2[C@H]1C	2356324391	IDUXYDXYBIDYKD-UFBFGSQYSA-N	345.351	1.965	30	1	EDEF	
C=C(CO)[C@H]1CC[C@](CC(=O)c2cc(O)ccc2O)(C(=O)OC)O1	2356414682	NNWFNIAYBDEVTF-WBVHZDCISA-N	336.340	1.310	30	1	EDEF	
NC(=O)c1cc[n+](Cc2ccc(C[n+]3cccc(/C=N/O)c3)cc2)cc1	72105144	STXFGBSGWGMJKE-WSDLNYQXSA-P	348.406	1.265	30	1	EDEF	
O=C[C@H](c1cnccn1)[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963230999	RMMBQLHFSUJWJY-HFTRVMKXSA-N	348.362	1.648	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](O)(C=O)[C@@H](CCCCCCC)O2	2356497133	BENCPPAQDNCVGQ-ISTRZQFTSA-N	339.388	1.208	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(OC)cc1	2356657876	WTLAXDLYYXKUMC-ILXRZTDVSA-N	336.457	1.870	30	1	EDEF	
C#CCNC(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@@H]1O	2356814549	CIRTVZIEIOFIKU-GBESFXJTSA-N	342.439	1.093	30	1	EDEF	
C/C=C(/C)C(=O)OC[C@@H]1C2=C(C=CN1C=O)C(=O)C(C)=C(OC)C2=O	85834865	VRZJVUPPQWDFAC-OMPYUXFZSA-N	345.351	1.219	30	1	EDEF	
N[C@H]1Cc2cn(Cc3ccc(OC(F)(F)F)cc3)nc2N(O)C1=O	147928157	OLQGDYLIHMXOJU-NSHDSACASA-N	342.277	1.436	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	5037434	QNSMDRVETBBHCI-SMHNZDMCSA-N	348.439	1.247	30	1	EDEF	
COC(=O)c1nc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@@H]3C[C@@]123	1857549799	YQWMAFPUMMNTDA-WNWIJWBNSA-N	345.355	1.785	30	1	EDEF	
C=CCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	101085484	BCPVCDDKQQAILG-SAPNQHFASA-N	345.340	1.368	30	1	EDEF	
NC(N)=NC(=O)c1cc2c(I)cccc2s1	28525134	VRMBFIVUIBGYAJ-UHFFFAOYSA-N	345.165	1.920	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@H](C[C@H]3OC(=O)C(=C)[C@@H]13)O2	2356651378	MFOWZFZXFMFYTH-FPCVCCKLSA-N	330.336	1.774	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	32296830	LWOAEMJVKDXOEG-GVWZTLLNSA-N	344.407	1.472	30	1	EDEF	
CNC(=N)NC[C@]1(C)[C@@H]2CC[C@@H](C)[C@]13C[C@H](C=O)C(C(=O)O)=C3C2	85549038	VTOXRCVJIZRFNI-SFGPHLRISA-N	333.432	1.773	30	1	EDEF	biogenic,in-vitro
N=C(N)c1ccc(C#Cc2ccc3c(c2)CCN(CC(=O)O)C3=O)cc1	13763532	VRDDPLTXVVJYHN-UHFFFAOYSA-N	347.374	1.453	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc3c(c2)OCO3)N1	14947560	DAFHPCGDWZJTNO-IPYPFGDCSA-N	343.383	1.429	30	1	EDEF	
Cc1ccc(-c2cc(C)c(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1	3946237	XQYPJPSITWOGIY-UHFFFAOYSA-N	345.424	1.788	30	1	EDEF	
O=C(Cc1csc(NC(=O)c2ccc3ccccc3n2)n1)NO	28463873	LQZBLBMGWWRCRG-UHFFFAOYSA-N	328.353	1.992	30	1	EDEF	
COCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O	72111434	WBAMECLXOKCJOZ-XNTDXEJSSA-N	331.166	1.290	30	1	EDEF	
Cn1c(=O)c2c(cc(C#Cc3cccc(Cl)c3)n2C)n(C)c1=O	95595465	MBTQZNCEGZAGQD-UHFFFAOYSA-N	327.771	1.629	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4[C@H](C(=O)C4(C)C)[C@H](C)[C@@]32O)C1=O	2356330608	MMIGSLPKWUHYCM-WPSQVDRWSA-N	346.423	1.023	30	1	EDEF	
C=CCN1CCS(=O)(=O)N(Cc2ccccc2)[C@@H](C(C)C)C1=O	61944832	OVSNZFSNUCAOPY-INIZCTEOSA-N	336.457	1.871	30	3	EDEF	
CN1N=C(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@@H]2C[C@@H]2C1=O	27517304	MKTQQSFOHCYVKM-PKIAMQTDSA-N	341.367	1.569	30	1	EDEF	
C[C@]1(C=O)[C@H](O)CC[C@@H]2[C@@H]3CC[C@@H](C(O)(CO)CO)CC3=CC[C@H]21	2356678567	LBIMNJHMFABCIU-TYENPDHQSA-N	338.444	1.041	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1	2356813708	BTWZZTDOPURIFP-OWCLPIDISA-N	332.444	1.871	30	1	EDEF	
C[C@H](O)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@@H]3[C@](C)(O)C2=CC1	2356821711	GDXVZSSBJVVAEF-VGQSVSGKSA-N	347.411	1.253	30	1	EDEF	
CC[C@H](C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc(C#N)c1	28331298	MQEUHBNJFNHCSJ-WFASDCNBSA-N	329.404	1.913	30	1	EDEF	
CCCCC#Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	28567588	VRZOYDUOPNJUNF-RRFJBIMHSA-N	332.356	1.172	30	1	EDEF	
CO[C@@H]1C[C@@]23C(=CC(=O)N2CCc2cc4c(cc23)OCO4)[C@@H]2O[C@@H]21	139255828	WQOZASFQHLTUGJ-BZZMCLGOSA-N	327.336	1.121	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	238761334	YEIAHHGCPUIGOQ-CTTWEULISA-N	346.379	1.790	30	1	EDEF	
C=C1C[C@]2(OC1=O)C(=O)Nc1ccc(I)cc12	653893440	LRSPFPGAYHPQNP-GFCCVEGCSA-N	341.104	1.942	30	1	EDEF	
Cc1cc(-c2ccc(F)cc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763067	SWTBHHBDTZMFAT-UHFFFAOYSA-N	349.387	1.618	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@]2(C)[C@@H]1[C@@]1(C)CC[C@H]2O1	2356680298	CGEGGYOKRLPPEW-AKVCIMBNSA-N	348.395	1.520	30	1	EDEF	
COC1=C[C@@]23CCN(C)[C@@H](Cc4cc5c(cc42)OCO5)C3=CC1=O	13358815	HTAGIZQYGRLQQX-LIRRHRJNSA-N	325.364	1.953	30	1	EDEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccnn1S(=O)(=O)N(C)C	587919429	OTCIXDQDUKEASK-UHFFFAOYSA-N	339.804	1.599	30	1	EDEF	
O=C1C=CN(CCCN2CCOCC2)C(=O)[C@@H]1Cc1ccc(F)cc1	957654765	KQQVTFXOMIDIKB-QGZVFWFLSA-N	346.402	1.632	30	1	EDEF	
C#CCn1c(-c2ccccc2)nc2c1c(=O)n(C)c(=O)n2CC(C)C	13776391	RNHPMXFBPUHWIO-UHFFFAOYSA-N	336.395	1.853	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	169614579	GKOVHAGMHIIKFS-FAEIPELASA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	6068283	PCSQOABIHJXZMR-MGQKVWQSSA-O	342.415	1.446	30	1	EDEF	in-vivo
CC(C)/N=C(\NC#N)NCCCNC[C@H]1CCc2ccccc2O1	26579185	GZQSUHSJPLOXCM-MRXNPFEDSA-N	329.448	1.785	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	2356400352	XJWKDMIRNBQMEZ-KZLSEAROSA-N	346.379	1.027	30	1	EDEF	
C=C1[C@H]2C[C@@H]3OC[C@]45CCCC(C)(C)[C@@H]4[C@H](O)C(=O)[C@]([C@H]2O)([C@@H]1O)[C@H]35	2356761836	GWOZRQHLDBYQEO-CEUHPVQQSA-N	348.439	1.056	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@H]2CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]21	139149415	IPZJSGMDGJTDNK-NQLMQOPMSA-N	346.379	1.058	30	1	EDEF	
CO[C@@H](c1ccc(O)c(O)c1)[C@H](O)CC#Cc1ccc(O)c(O)c1	238748491	DYKKXZMQHYIHJW-QAPCUYQASA-N	330.336	1.999	30	1	EDEF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(C#N)c2[nH]1	586930575	SJDVSRVSAQGIMA-UHFFFAOYSA-N	342.380	1.969	30	1	EDEF	
O=C([C@H](CS)Cc1ccccc1)N(CCS(=O)(=O)O)C1CC1	13449663	OFGSQFGXBRATEZ-ZDUSSCGKSA-N	343.470	1.654	30	1	EDEF	
CO[C@@]1(C#C[C@](O)(c2ccccc2)c2cncnc2)CN2CCC1CC2	28567926	KGGLWTNSVNKIRD-SFTDATJTSA-N	349.434	1.827	30	1	EDEF	
N#C/N=C(\NCCCn1ccnc1)Nc1ccc2c(c1)OCCO2	45245515	HDWQDOQEZGWTMP-UHFFFAOYSA-N	326.360	1.583	30	1	EDEF	
CN1CCC2(CC1)Oc1ccc(/C=C/C(=O)NO)cc1C(=O)N2C	96928395	YCBXDXNOBZEMGN-GQCTYLIASA-N	331.372	1.092	30	1	EDEF	
CN1[C@H]2COC[C@H]1CC(NC(=O)c1cn(CC#N)c3ccccc13)C2	1772641611	YUOKSCQQBJKELK-HUUCEWRRSA-N	338.411	1.756	30	1	EDEF	
NC(N)=Nc1ncc(Cl)cc1/C=C/C(=O)NCc1ccccc1	13436527	DPENFSJYAAZRAJ-VOTSOKGWSA-N	329.791	1.970	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@H]2C(=C)[C@@H](O)C[C@H]1O	2356468690	MXAGCNDUEYTGPZ-SAYFHERFSA-N	336.428	1.833	30	1	EDEF	
O=C1CCCC=C1CCCCCCC[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	14861123	GIIZXIOPWPQLLJ-BURFUSLBSA-N	325.449	1.451	30	1	EDEF	biogenic
C=CCn1c2nc(-c3cc(C)nn3C)nc-2c2n(c1=O)C[C@@H](CC)N2	169724892	NOPLGTQQMKAOBP-LLVKDONJSA-N	339.403	1.644	30	1	EDEF	
COCCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1	1857563821	BFKOJILIFLJOJG-UHFFFAOYSA-N	326.360	1.528	30	1	EDEF	
COC1(OC)CN(C)/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	103285227	AORDYPONLWKTJU-FOWTUZBSSA-N	343.771	1.019	30	1	EDEF	
CCCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1	103546292	VRMZDDWFPCAQPT-HYVNUMGLSA-N	338.367	1.664	30	1	EDEF	
COC1=C[C@@H]2[C@@H]3N(C)C[C@@]34C[C@@]2(CC1=O)c1c4ccc(OC)c1O	2356730822	JGSRRXLGUSDJSP-MDUGCROMSA-N	327.380	1.727	30	1	EDEF	
COc1ccc2c(c1OC)N(C)C(=O)C1=CC(=O)C(C)(C)O[C@@]12O	2356781966	CDMBQZNDQHOECP-QGZVFWFLSA-N	333.340	1.130	30	1	EDEF	
O=C(O)C[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723542	WNEWTEWDXUCNDX-MVIFTORASA-N	343.299	1.002	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1	95898256	SEDZELNMUHOWSZ-RCCFBDPRSA-N	342.420	1.869	30	1	EDEF	
Cn1cncc1C(=O)N1CCc2[nH]nc(-c3cccc(C#N)c3)c2C1	19112401	BJFOOCCWSXLOIS-UHFFFAOYSA-N	332.367	1.880	30	1	EDEF	
O=C(O)c1cc(-c2ccc(/C=N/n3cc(O)[nH]c3=O)o2)ccc1O	169727426	LCHSRYURYGZEOM-OMCISZLKSA-N	329.268	1.428	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@]2(O)CC1)[C@H](O)O3	2356418378	HLWYVYSGPCXCSB-HTUWCIPGSA-N	346.423	1.983	30	1	EDEF	
COc1ccc(-c2nc3cnc(OC)nc3n(CCC#N)c2=O)cc1	4238856	RKOMYOBBJZUGKQ-UHFFFAOYSA-N	337.339	1.784	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@@H](CC(C)=O)O1)C2=O	2356378142	XMKYJFYLCGTMAT-QMMMGPOBSA-N	332.308	1.898	30	1	EDEF	
CC(/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1)=C\[C@@H](C)CCO	36374707	AROQRNPRGIWLRE-XGICFUDHSA-N	332.396	1.926	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	34504442	CCBNOSMFTUQQLZ-OPCFMFSHSA-N	348.395	1.138	30	1	EDEF	
N#Cc1cccc(S(=O)(=O)N2CC(=O)Nc3ccc(F)cc32)c1	40973180	JRAIOIBIGHNHEX-UHFFFAOYSA-N	331.328	1.845	30	1	EDEF	
COc1ccc2c(c1)n(O)c(C#N)c(NC(=O)c1ccco1)[n+]2=O	377845816	VBAGHOIUEZNZFV-UHFFFAOYSA-O	327.276	1.519	30	1	EDEF	
C=CC[C@@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	13741909	JNZNEBBIWKHYJX-ZDUSSCGKSA-N	346.387	1.225	30	1	EDEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(S(C)(=O)=O)cc1	169328665	DLOBZIBJGUEYBN-QCUKBLKESA-N	342.461	1.580	30	1	EDEF	
CCN(CC)Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1	169727025	ITJJSWRBZJLIHO-UHFFFAOYSA-N	342.447	1.588	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cc(Br)co2)C1	1857595854	GHLNNICFJNVWBS-VDGZZLJRSA-N	330.182	1.276	30	1	EDEF	
C=CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28569951	YSNCKDGHDMARNX-DZVNLGKHSA-N	346.464	1.500	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@H](O)[C@H]3[C@]64C[C@H](O)C5	2356570840	XNFQUGPVHYJHHZ-BMHKJKSXSA-N	331.456	1.060	30	1	EDEF	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(-c3ccccc3)ccc2C1=O	66066207	BHMWZCACPHNHCA-BDJLRTHQSA-N	326.352	1.564	30	1	EDEF	
Cn1cc(C(=O)N2CC[C@H]3[C@@H]2CCN3Cc2cccc(C#N)c2)cn1	299841880	ASEVXCJHAUALSZ-ROUUACIJSA-N	335.411	1.781	30	1	EDEF	
CCOC(=O)[C@@H]([C@@H]1CCCc2nc3nc(O)nc(O)c3cc21)[N+](=O)[O-]	587556591	XSANHSILRXVGEX-RDDDGLTNSA-N	348.315	1.064	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](CC[C@@H]1[C@H]2O)[C@H]1O[C@@](O)([C@@H]2[C@H]1CCCC2(C)C)[C@@H]3O	2356408077	UEQOEZRCEAJDNA-LWNREJFCSA-N	348.439	1.403	30	1	EDEF	
C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@H]2O)[C@@]2(C)CC[C@@H](C)[C@@H](C)[C@@H]2[C@@H](O)[C@H]1O	504498888	WXCLYJRXZRNKLS-DSMUMPAVSA-N	348.439	1.246	30	1	EDEF	biogenic
O=C(NO)[C@H]1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	9234	CMALBPMZEURNBK-MRXNPFEDSA-N	346.408	1.763	30	1	EDEF	
Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCN=C(N)N)c1	29346436	RQDNIYVNEBXRSK-UHFFFAOYSA-N	348.428	1.448	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@@]2(O)CC1)[C@H](O)O3	2356418377	HLWYVYSGPCXCSB-AQWYPMIQSA-N	346.423	1.983	30	1	EDEF	
CC(=O)NCCSC(=O)C=CCCC[C@H](O)C=CC[C@H](C)O	2356433863	WWHBTBOQYHCJSL-ZFWWWQNUSA-N	329.462	1.797	30	1	EDEF	
O=C(CCC1=CCCN(CCc2ccc([N+](=O)[O-])cc2)C1=O)NO	64528328	CQORENWQCVTCCU-UHFFFAOYSA-N	333.344	1.582	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@]23O)C1=O	95099233	MMIGSLPKWUHYCM-VYVSUOKRSA-N	346.423	1.023	30	1	EDEF	biogenic,in-vitro
N#CC1(C#N)[C@H](c2ccccc2)N[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=O)N3	254079930	UXSIPYYTPPHKCY-LVFSCSRESA-N	331.379	1.891	30	1	EDEF	
Cc1ncc([N+](=O)[O-])n1CCOc1cccc(/C=N\NC(N)=S)c1	299818622	AFHLPIPWZQYNFN-IUXPMGMMSA-N	348.388	1.346	30	1	EDEF	
NC(=S)N/N=C/c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	473154214	FIAUXBRSJIRFMX-NGYBGAFCSA-N	341.348	1.040	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	103240333	PXZCGMKCJOVSST-ZZHJHLMKSA-N	348.439	1.246	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C[C@@H](O)[C@@]23CO3)C1=C	2356555497	XMVZLOSUNNXCBX-YEVOCLHNSA-N	346.379	1.298	30	1	EDEF	
CCS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H]1CO	95897798	PVTCYFKHSMHODC-FGTMMUONSA-N	346.452	1.696	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@H](C(=O)O)[C@H]1[C@]2(C)C(=O)O[C@@]13CC[C@@H]2O	257532738	RLZBXKKKLIYURW-MXSYMHKKSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CCCNC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1	13600820	GZBDEEYJQNJTRE-UHFFFAOYSA-N	333.421	1.319	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2cnc3ccccc3c2)C[C@@H]1N	28955103	BRKWTQYLJCTHLG-KSZLIROESA-N	349.438	1.508	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@]2(O)C[C@H]1O	2356622449	GMBCLCQVLOXAGM-YOSIWLQUSA-N	348.439	1.713	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)C(=C(C)[C@H](O)C[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	238753274	NTCSHISKGXYZGN-GWZPNUFXSA-N	348.395	1.424	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356337658	ZKAFRMHOURTPGK-OWCLPIDISA-N	331.441	1.733	30	1	EDEF	
CS(=O)(=O)/N=C(\O)c1nc2cc(Cl)c(Cl)cc2nc1O	27884245	XOTFPBSIGVOVNZ-UHFFFAOYSA-N	336.156	1.906	30	1	EDEF	
C#C/C=C\CCCC/C=C\C#CC#C[C@@H](O)CCC#CC#C[C@H](O)CO	39137911	YNMSRNKEPGAFHQ-VXFZWTBNSA-N	348.442	1.800	30	1	EDEF	
CCC[C@H]1O[C@@H]2CC(=O)O[C@H]2C2=C1C(=O)c1c(O)cccc1C2=O	83922168	AVCPRTNVVRPELB-PJYBLOJUSA-N	328.320	1.951	30	1	EDEF	in-vitro
CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1N[C@H](C)[C@H](C)NC1=O	618014242	KZHQJWOWLAUXID-DVOMOZLQSA-N	328.416	1.162	30	1	EDEF	
N#C/N=C(\NCCCCc1cnn[nH]1)NCCSc1ccccc1	169327578	LRWYDNGJVXAUGR-UHFFFAOYSA-N	343.460	1.936	30	1	EDEF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3[C@@H]3O[C@]132	103949726	UVBXCDUMHJEYSC-GJTYRDJPSA-N	348.487	1.759	30	1	EDEF	
CCNCCCCNC/C=C(/CS)CNCCCCNCC	38387896	HEFZCWKPZZIEDG-RQZCQDPDSA-N	330.586	1.801	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1C[C@@H](C)C=N1	72126179	XVCSVTHTIKCPCU-JTQLQIEISA-N	328.825	1.932	30	1	EDEF	
N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)nc2)n1	221218043	FUROLCLGKRFXGZ-SKDRFNHKSA-N	330.323	1.361	30	1	EDEF	
C[C@@H]1CO[C@@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362647	ZBAZBVDEVURBES-WKFLNTIRSA-N	345.330	1.056	30	1	EDEF	
COC1=CC(=O)C([C@@H]2COc3c(ccc(OC)c3O)C2)=C(OC)C1=O	205878772	NNNXNXIUZUAQNL-JTQLQIEISA-N	346.335	1.535	30	1	EDEF	
O=C(CCCCCNc1c(NCc2ccccc2)c(=O)c1=O)NO	1857650657	SDBIJJUBWJHQNU-UHFFFAOYSA-N	331.372	1.372	30	1	EDEF	
COc1ccc(NC(C)=O)cc1NC(=O)Nc1cnc(C#N)cn1	28826412	SDYFTYIMXDBJMY-UHFFFAOYSA-N	326.316	1.959	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@@]12C(=O)c1c(O)cccc1[C@H]3O	2356402935	VMJVMTNZBQFQTG-VUFLNTOXSA-N	348.351	1.562	30	1	EDEF	
O=C[C@H](c1cnccn1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963231001	RMMBQLHFSUJWJY-QGPMSJSTSA-N	348.362	1.648	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)/C=C\[C@@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	53229570	DUQSSEQKLJQACA-XOGIPNOVSA-N	348.395	1.878	30	1	EDEF	biogenic,in-vitro
N#Cc1c(O)c(/C=N/c2ncccn2)c(=O)n2c1[nH]c1ccccc12	102943510	QYTLWFUJWBQAMW-ZVBGSRNCSA-N	330.307	1.899	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CC)[C@@]1(O)CCC(=O)[C@]21C	2356472376	VNEOIQPRCFAFBK-LALBLMLBSA-N	336.384	1.548	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@H](C[C@@H]3OC(=O)C(=C)[C@H]31)O2	2356651381	MFOWZFZXFMFYTH-WCVJEAGWSA-N	330.336	1.774	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@@H]3CC[C@@H]14	95919433	ZKUQCTVJZQFAKY-DJGSZIGISA-N	346.423	1.769	30	1	EDEF	biogenic,in-vitro
Cn1c2ccccc2c(=O)c2c(O)cc3c(c21)[C@H](O)[C@H]([C@]1(C)CO1)O3	14689024	JRMIBKXNMDYCPR-OTWHNJEPSA-N	339.347	1.981	30	1	EDEF	endogenous,in-man
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](O)(CO)[C@@H](CCCCCCC)O2	2356343376	OMFBMAYQAGJDSA-PVUWLOKVSA-N	341.404	1.001	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(C#N)n3)c(F)c2)C(=O)O1	28095977	PXOQBIFCEDLPAV-ZDUSSCGKSA-N	343.318	1.344	30	1	EDEF	
C=C[C@]1(C)C=C2[C@@H](O)[C@@H]3OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@@H]34)[C@@]2(O)C(=O)C1	72108015	BUKXEXVZJPKXME-KPUXXOKNSA-N	344.407	1.532	30	1	EDEF	
CC(=O)OC1=CC(=O)C2=C(C1=O)[C@]13CCC[C@](C)(C(=O)OC1)[C@@H]3C=C2	653762416	ZRDVZEQBMYVNSO-ZOCIIQOWSA-N	342.347	1.801	30	1	EDEF	
CC(C)n1cnc2c(NCCCCCCC(=O)NO)nc(N)nc21	653787988	BNYGJTCBUVSIDI-UHFFFAOYSA-N	335.412	1.857	30	1	EDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)CCCC#N)C1	1772599707	ARBVKPSCRIHMKS-TXEJJXNPSA-N	348.432	1.148	30	1	EDEF	
Cc1cc(OC2CCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763094	YOEYUAUUFQVDCZ-UHFFFAOYSA-N	339.417	1.134	30	1	EDEF	
COC(=O)c1nc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@]123	1857580734	YQWMAFPUMMNTDA-RBHXEPJQSA-N	345.355	1.785	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)CC[C@](C)(C=O)[C@H]1C[C@H]3O	137472685	JKZLKZYPQLSLFH-GFPDKIFBSA-N	348.439	1.246	30	1	EDEF	
C=C1C[C@H]2OC(=O)[C@H](COC)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@@]2(C)O	238764500	KZIDPEQFJTXYLP-OLPYPKTISA-N	338.400	1.459	30	1	EDEF	
C[C@@H]1N(CCO)C=CC(=O)[C@@]12c1ccc(F)cc1C[C@@H]1CCCN12	963111776	RFKLTQLQQISJLB-AXHNFQJDSA-N	330.403	1.821	30	1	EDEF	
CC(C)(C)C(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1	13600767	HJTOAJAPDMSZFP-UHFFFAOYSA-N	332.433	1.772	30	1	EDEF	
COC1=C/C(=c2/ccnc3c2=C(C)NN3c2ccccc2)C=CC1=O	206395083	BPVMYZMNKDHBNI-PEZBUJJGSA-N	331.375	1.686	30	3	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100583889	JLJLRLWOEMWYQK-ZQGHCEKRSA-N	348.395	1.251	30	1	EDEF	in-man
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356549554	GMPAIJGBZPIKAZ-BQJWPVKWSA-N	348.395	1.590	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)C=C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@@H]12	2356557409	NFIYJMSMCPHBGU-OLMMMNRUSA-N	348.395	1.878	30	1	EDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23CNC(=O)[C@H]2CC[C@H]13	2356745146	HCJBRDGQJWYNLD-WLUMNPOGSA-N	327.424	1.991	30	1	EDEF	
N#C[C@H]1CCC[C@@H](O)[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969225	GVFQMFLSGMSFPE-DFBGVHRSSA-N	325.372	1.951	30	1	EDEF	
C[C@@H](NC(=O)c1cnc(C#Cc2cccc(F)c2)cn1)C(C)(C)O	96933546	DOWHYNOOSYBGLF-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	257477870	LUUQJBCYJIHGPD-SSEINGGUSA-N	348.395	1.138	30	1	EDEF	
C[C@@H]1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1CO	13339273	DTJFZUGVXLSARZ-KPLKCUCVSA-N	346.423	1.925	30	1	EDEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1	13472379	KWOYGQBUFPORRL-GFCCVEGCSA-N	338.410	1.369	30	1	EDEF	
CN(C)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O	1592811	ZFUPYILRFVCJEA-UHFFFAOYSA-N	346.364	1.669	30	1	EDEF	
CC(=O)NCCSC(=O)C=CCCC[C@@H](O)C=CC[C@@H](C)O	2356433862	WWHBTBOQYHCJSL-UKRRQHHQSA-N	329.462	1.797	30	1	EDEF	
C=C1[C@@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@]2(C)C[C@H](O)C[C@]14OC2=O	104354831	LFUHRHARIGPIGN-SGFWLFFZSA-N	330.380	1.746	30	1	EDEF	in-man
CN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1ccccc1[N+](=O)[O-]	28523314	INGDSJDYPBAOEQ-WNKMSZAISA-N	336.329	1.333	30	1	EDEF	
COc1cc(/C=N/c2ccc(S(N)(=O)=O)cc2)cc(OC)c1O	29132449	RMJZYHPSFHOHAM-RQZCQDPDSA-N	336.369	1.807	30	1	EDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O	66111505	DJALBUQGOJMJPQ-CQSZACIVSA-N	343.818	1.744	30	1	EDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356301066	YYWGTVLNPNAIHS-YDHLFZDLSA-N	338.860	1.962	30	1	EDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@H]1CO	95897853	OLZLVTVKRWGCKS-QWFCFKBJSA-N	337.423	1.189	30	1	EDEF	
C=CCNC(=O)NCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	5663261	SOSGEVLLRYJZKW-MRXNPFEDSA-N	346.431	1.073	30	1	EDEF	
O=C(NO)[C@H]1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1	13588254	NOENPCOHNDAVLW-OAHLLOKOSA-N	348.380	1.186	30	1	EDEF	
C=CCOC(=O)[C@H]1C(C)=Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1	169686799	SWEAHLXDFCYSCV-STQMWFEESA-N	339.351	1.647	30	1	EDEF	
N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2cncc(F)c2)n1	205012159	VFDNJRWSHDBEKA-RNCFNFMXSA-N	330.323	1.361	30	1	EDEF	
COc1ccc(S(=O)(=O)N2CCCCC[C@H]2C(=O)NO)cc1	3820415	HXAROWWJPCDNRW-ZDUSSCGKSA-N	328.390	1.134	30	1	EDEF	
O=C1C=C2S[C@@H]3C[C@]24C[C@@H]1N1CCc2c[nH]c5c2C1=C4[C@@H](N3)C5=O	2356463242	UBEQPUYRUIBERL-CSSABFLLSA-N	337.404	1.440	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H]2O)C4(C)C)[C@@H]1O	2356848352	PDVBXFORJHQVEI-SQPNZPTGSA-N	348.439	1.246	30	1	EDEF	
N[C@H](C(=O)NO)C(=O)N(CCc1ccccc1)Cc1ccccc1	35269804	IJKAMZXOXNCVLP-MRXNPFEDSA-N	327.384	1.091	30	1	EDEF	
N#Cc1nc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2nc1C#N	587170506	AXWAKCSXFYTKFR-UHFFFAOYSA-N	336.286	1.693	30	1	EDEF	
CCC(=O)Nc1cc(NC(=O)CC)c2c(c1)[C@](O)(CC#N)C(=O)N2	1772609321	FEQAEGGSRDMOBJ-MRXNPFEDSA-N	330.344	1.437	30	1	EDEF	
CC(C)NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@H]23	53177226	OMXRJEZSNKBRSI-IJQVFZPHSA-N	336.363	1.157	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	8552072	KHSCYOFDKADJDJ-FQMQPWHVSA-N	346.379	1.058	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](O)C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	2356481930	BCGZTGLPBABUTF-YLLVBZOBSA-N	348.395	1.280	30	1	EDEF	
C[C@@H]1[C@@H]2[C@@H](O)[C@@H](O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	504498890	WXCLYJRXZRNKLS-RQYOVASOSA-N	348.439	1.246	30	1	EDEF	biogenic
C=CCNC(=S)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21	40423287	XXHFNMBLSDJECR-UHFFFAOYSA-N	344.318	1.892	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800034	VSDJZJDZDIIVFU-HXYWOPTJSA-N	348.395	1.251	30	1	EDEF	in-man
CCOC(=O)[C@@H]1[C@H](c2ccco2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	263608553	UCAZKOGHTSCQJD-VGWHQZGPSA-N	338.323	1.866	30	1	EDEF	
Cc1cccc(/C=N\N(CCO)C2=NS(=O)(=O)c3ccccc32)c1	13136867	HCCITIBPMUACOB-PDGQHHTCSA-N	343.408	1.772	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](O)(CO)[C@H](CCCCCCC)O2	2356343375	OMFBMAYQAGJDSA-NUTKFTJISA-N	341.404	1.001	30	1	EDEF	
N#CCC(=O)N1CC(F)(F)[C@@]12CCCN(c1ncnc3[nH]ccc13)C2	117627922	VUHWQBJVFDDFAF-HNNXBMFYSA-N	346.341	1.688	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@@]1(C)O)[C@@H]23	2356575815	CKFXJHJHEXJESP-BSXFFOKHSA-N	335.400	1.193	30	1	EDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12	2356652232	UKLXBKNTSRRSJH-FPZIAIORSA-N	336.472	1.882	30	1	EDEF	
Cc1cncn1CCCN/C(=N\C#N)Nc1ccc2c(c1)OCCO2	43200970	MTVNYDIMGJIWEF-UHFFFAOYSA-N	340.387	1.892	30	1	EDEF	
COC(=O)c1ccccc1NC(=O)C1=CC(=C2C=CC(=O)C=C2)ON1	13110811	ODXNGDJZSPKKKR-UHFFFAOYSA-N	338.319	1.780	30	3	EDEF	
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=C(C)C3=O	13558545	CFCPZBDJIHMXQI-GFCCVEGCSA-N	342.351	1.667	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)C(C)C)CC/C=C(/CO)C(=O)C[C@@H]12	13585298	TXZUNEFLWSLHBF-FANCKAKNSA-N	348.395	1.882	30	1	EDEF	
N#Cc1cc2c(nc1N1CCOCC1)sc1c(Cl)nnnc12	27525686	HAOMCPZCSTZNJI-UHFFFAOYSA-N	332.776	1.996	30	1	EDEF	
C/C1=C\[C@@H]2OC(=O)[C@@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)C(C)C	195509453	LOILTCBRRAVDAF-NNTBGIATSA-N	348.395	1.870	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1/C=C(/C)C2=CC(=O)[C@H](C[C@@H]3OC(=O)C(=C)[C@@H]31)O2	238778861	MFOWZFZXFMFYTH-RYQCEGGUSA-N	330.336	1.774	30	1	EDEF	
O=C(NO)[C@@H](CO)O[C@@H](CO)c1ccc(C#Cc2ccccc2)cc1	653693914	OOBWICZJXFQRBV-ZWKOTPCHSA-N	341.363	1.003	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@H]4[C@H](C)C[C@@]3(OC2=O)[C@@H](/C=C\C1=O)[C@H]4O	169292138	FNEADFUPWHAVTA-LDSWWSCBSA-N	346.379	1.322	30	1	EDEF	
N#Cc1cnc(Nc2ccc(CN3CCN(CCO)CC3)cn2)s1	62232910	JRCSXNCOIGABEA-UHFFFAOYSA-N	344.444	1.263	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356519496	DUQSSEQKLJQACA-DRMAHVMPSA-N	348.395	1.878	30	1	EDEF	
CC(C)(S)[C@@H](NC=C1N=C(Cc2ccccc2)OC1=O)C(=O)O	2356698946	WGIWOHWWPXKJMS-ZDUSSCGKSA-N	334.397	1.777	30	1	EDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	15054376	FURNAFANILBDGW-ZWHCBUBPSA-N	348.395	1.448	30	1	EDEF	biogenic
COC1=CC[C@]2(CC[C@]34NCC[C@]23CC(=O)C(OC)=C4OC)C1=O	34286011	YTYROCNIOIJAQT-OKZBNKHCSA-N	333.384	1.465	30	1	EDEF	biogenic
C=C1[C@H]2C[C@@H]3OC[C@]45CCCC(C)(C)[C@@H]4[C@H](O)C(=O)[C@@]([C@@H]35)([C@@H]1O)[C@@H]2O	2356761839	GWOZRQHLDBYQEO-UDOOLSQISA-N	348.439	1.056	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=N)N)cc3[nH]2)C1=O	587037915	ADXYESZOEYILAQ-LLVKDONJSA-N	329.385	1.639	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2sccc2-n2cccc2)C1	1857575033	CYYKRNAWGSMWQR-SVRLCZNKSA-N	332.429	1.773	30	1	EDEF	
COc1ccc(C#CCCC(=O)O)cc1Cc1cnc(N)nc1N	3641217	RKBUSYPOXPLLLR-UHFFFAOYSA-N	326.356	1.457	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)COC)C=C1C	2356308103	QKYLEAVOXXVQOP-YESZJQIVSA-N	334.460	1.743	30	1	EDEF	
CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(CNC4=O)[C@@H]3C[C@@H]3O[C@]13C2=O	64513758	KXJQPJYQFLWDPF-JZEYQUPZSA-N	341.407	1.673	30	1	EDEF	
C=C1C(=O)[C@@]23CO[C@@H]4CC(=O)C(C)(C)[C@@H]5[C@H](O)OC[C@]45[C@H]2CC[C@H]1C3	2356494330	APTZJJNXXCVEPD-SEUYPVOSSA-N	346.423	1.877	30	1	EDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2ccccc2)cc1)NO	95588506	ZVJILQAAQQNBOP-UHFFFAOYSA-N	336.369	1.049	30	1	EDEF	
Cc1ccccc1Oc1ccccc1S(=O)(=O)N[C@H](C=O)C(=O)O	26667051	CFVLDTBVXROFMY-GFCCVEGCSA-N	349.364	1.718	30	1	EDEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccc(F)cc2)cc1	73138360	VAZQEWHGAVJNKB-UHFFFAOYSA-N	336.348	1.040	30	1	EDEF	
CC(C)CCO[C@@H]1C=C(CO)C(=O)[C@@H](COC(=O)C(C)(C)C)O1	71294818	DKURSMRXQQCPDQ-KGLIPLIRSA-N	328.405	1.851	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(=O)O)nc1[N+](=O)[O-]	587909158	KUFDUPDXSSRIFI-UHFFFAOYSA-N	335.703	1.938	30	1	EDEF	
CCCCCC=CC1=CC(=O)[C@H](O)[C@@](O)(CC=C(C)C(=O)O)[C@@H]1O	2356323436	KUKDHFMUSAZTFT-SOLBZPMBSA-N	338.400	1.506	30	1	EDEF	
CC1=C[C@H]2[C@@]3(O)[C@H](C=C(CO)C[C@]2(O)C1=O)[C@@H]1[C@H](C(=O)C1(C)C)[C@H]3C	2356330604	MMIGSLPKWUHYCM-KAGLYNFRSA-N	346.423	1.023	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]21	102915941	PFYGZFNFCAIMPK-XKVWXFMVSA-N	348.395	1.592	30	1	EDEF	
CN1C(=O)C(=C(O)C=CC=CC=CC=CC=CC(=O)O)C(=O)[C@@H]1CO	2356635922	OKSWYDBASPIKBT-ZDUSSCGKSA-N	345.351	1.066	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@@H]2O)C4(C)C)[C@@H]1O	2356848351	PDVBXFORJHQVEI-JVKJIICJSA-N	348.439	1.246	30	1	EDEF	
O=C(N[C@H](C(=O)NO)c1ccccc1)[C@@H]1Cc2ccccc2CN1	72104615	PUVWMBRXCLFRSD-HOTGVXAUSA-N	325.368	1.064	30	1	EDEF	
O=C(/C=C/c1ccc(O)cc1)[C@@]1(CCN2CCOCC2)CCOC1=O	299823829	AZIBKTMTRZNFQC-MTGFJVSHSA-N	345.395	1.630	30	1	EDEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc([S@@](C)=O)cc1	169330234	XTOGFGQDZBWWDU-XBRCBQLVSA-N	326.462	1.914	30	1	EDEF	
N#CCNC(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169699013	DUVUUUCGHHWLOH-MRXNPFEDSA-N	325.376	1.236	30	1	EDEF	
NS(=O)(=O)c1ccc2c(c1)/C(=N\Nc1ccccc1)C(=O)C=C2	1857595291	DYIVAMUZFKHCGU-KNTRCKAVSA-N	327.365	1.746	30	1	EDEF	
N[C@@H](C[C@H]1C/C(=N\[C@@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	103558851	QDTWKLJWNHRCPJ-YWKVBGSNSA-N	328.368	1.816	30	1	EDEF	in-vitro
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	59046367	UQAGZQADCUJYDW-YHWIGYDFSA-N	348.439	1.246	30	1	EDEF	
CC1=C(O)c2cccc(O)c2C(=O)/C1=N\CCCN1CCN(C)CC1	100872255	MTLDKOSXWFJUQL-JZJYNLBNSA-N	343.427	1.956	30	1	EDEF	
CO[C@@H]1C=C[C@]23O[C@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5	14692282	VRSAGYCUMFTLNI-MAAHGYRXSA-N	327.380	1.985	30	1	EDEF	biogenic
N#Cc1nc(Cl)cc2nc(CSc3nc(O)cc(O)n3)[nH]c12	586967135	VEWFVUUMCMCXGW-UHFFFAOYSA-N	334.748	1.976	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@]3(C)CO3)=C/C[C@H]12	13838383	LOUNGXZNOZNTTI-IZNZRLLASA-N	348.395	1.835	30	1	EDEF	
COc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)c(OC)n1	113412126	WRUDURWUPDUGSG-ZDUSSCGKSA-N	339.395	1.961	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356674584	NOZAJYKZMCFNFG-IXDOHACOSA-N	348.395	1.593	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H]1NC(=O)[C@@H](CO)NC1=O	2356728160	ALXJKUQKWHRWQQ-HUUCEWRRSA-N	341.411	1.150	30	1	EDEF	
COc1ccccc1Cn1c(C)c(C(=O)NCCC#N)sc1=O	61929795	DFMMGPJORLVYLT-UHFFFAOYSA-N	331.397	1.919	30	3	EDEF	
CN(Cc1nc2c(N)ccnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928677	GUAIHWHYJPZXPS-UHFFFAOYSA-N	342.384	1.232	30	1	EDEF	
COc1cc([C@@H](C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC	14968165	NNNYFCIIRWDOAU-GFCCVEGCSA-N	344.371	1.406	30	1	EDEF	
CN1CC(=O)N=C1/N=C(\O)c1cnn(-c2ccccc2)c1-n1cccc1	6939644	WNEJSABUUKRGMX-UHFFFAOYSA-N	348.366	1.796	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@@]3(C)CO3)=C/C[C@H]12	28572438	LOUNGXZNOZNTTI-XIIBPWHOSA-N	348.395	1.835	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC3=NCCN3)cc2)cn2ccsc21	26835245	HLKJXVOAZWGOQA-VXLYETTFSA-N	325.421	1.375	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC(=O)Nc2ccccc2)CN1	28520927	HXXGZMZPSFVWAF-KKUMJFAQSA-N	327.388	1.053	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	2356582415	HOHSTRYJPSAWAN-YXAJHIKPSA-N	348.395	1.568	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	2356734661	IMCRQBUQWXZEDV-GDUAORJISA-N	348.439	1.403	30	1	EDEF	
O=C(CCCCCC(=O)Nc1nnc(-c2ccncc2)s1)NO	299839016	WWGJZLWEXSXAIZ-UHFFFAOYSA-N	335.389	1.995	30	1	EDEF	
N#Cc1ccc(C(=O)CSc2nc3nc(N)[nH]c(=O)c3[nH]2)cc1	169308476	BUVXBPMTHRMSJE-UHFFFAOYSA-N	326.341	1.075	30	1	EDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(S(C)(=O)=O)cc1	169328667	DLOBZIBJGUEYBN-CRRKTRLDSA-N	342.461	1.580	30	1	EDEF	
CCCN(/C=N\c1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)CCC	169369788	VIYQWCXPQVIDRM-ZXHYLPQUSA-N	340.399	1.643	30	1	EDEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(COC(=O)[C@@]3(C)CO3)=CC[C@H]12	253639002	LOUNGXZNOZNTTI-JTDSTZFVSA-N	348.395	1.835	30	1	EDEF	
C[C@@]12CC[C@@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@@H]12	29126790	DJOQHRLILDBUSE-PURYLZLUSA-N	336.351	1.653	30	1	EDEF	
CC(=O)NC1=C(O)C(=O)C=C(NC(=O)C(C)=C[C@@H](C)C=C(C)C)C1=O	2356793311	HEMSQCJCWBXJNK-JTQLQIEISA-N	346.383	1.593	30	1	EDEF	
N#Cc1ccc2c(c1)[C@@H](n1ccccc1=O)[C@H](O)C(CF)(CF)O2	26731695	KPEJFJHQYXAYHG-CVEARBPZSA-N	332.306	1.740	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CCC2=C1C=C[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85550626	JAHZEMKSAYRHSW-KSMUWFOTSA-N	346.379	1.497	30	1	EDEF	
COc1ccccc1N1CCN(N/C=C2\C=CC(=O)C=C2O)CC1	13130445	SSUUNHYYCQKEFX-BUHFOSPRSA-N	327.384	1.787	30	3	EDEF	
C=CCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13537010	KGQBUHYSVKNHLQ-CHWSQXEVSA-N	327.425	1.036	30	1	EDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1CCO2	205786874	WDTMXLCGAKGDKL-UHFFFAOYSA-N	328.393	1.966	30	1	EDEF	
COC[C@H](C(=O)OC1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)[N+]2(C)C)c1ccc(O)cc1	2356305051	MXJPWZNZZJRGND-VDSUGTAWSA-O	348.419	1.422	30	1	EDEF	
N[C@@H](C[C@@H](C=O)CCCCN1C(=O)c2ccccc2C1=O)C(=O)O	28760788	UBKHLSPXCDWIQC-FZMZJTMJSA-N	332.356	1.070	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@]21C	2356429229	OMORBYPKHRIIQY-MEVSORIUSA-N	348.395	1.282	30	1	EDEF	
COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@@H]2OC(C)=O	14613576	OOXFQLGEGVNXBG-KSSFIOAISA-N	344.319	1.615	30	1	EDEF	biogenic
CCOCCC/N=C(\O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O	34860917	FHOCMTVPFMWEKW-OAHLLOKOSA-N	340.445	1.756	30	1	EDEF	
COc1cc2c(C)[nH]c(=O)c(CCC(=O)ON(C)C)c2cc1OC	40645996	VSMARLRBELRREP-UHFFFAOYSA-N	334.372	1.806	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898213	NUSFKYNBTAYYBW-IIDMSEBBSA-N	336.347	1.908	30	1	EDEF	
N#CCNC(=O)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772624450	KNPBMOCZXIAISU-HAQNSBGRSA-N	337.387	1.909	30	1	EDEF	
NC(=O)c1cc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)cc1	40556646	QJMPAVTUPDHBEE-UHFFFAOYSA-P	328.416	1.429	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@H](O)[C@@]5(C(=O)O4)[C@@H]2CC[C@@H]1[C@H]3O	40405659	WERAVKCWKIBKGM-DZDBYSCMSA-N	346.423	1.611	30	1	EDEF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@@](=O)CC(=O)NO)C1	13584871	IDGXSXYPWWIJPY-OQQHHNTDSA-N	344.864	1.629	30	1	EDEF	
CC(C)NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@H]23	53177228	OMXRJEZSNKBRSI-AUYAEMIRSA-N	336.363	1.157	30	1	EDEF	
CC1=CC(=O)[C@@]2(C)[C@@H]3[C@H](O)[C@@H]4CC(=O)[C@@H]5[C@@]4(C)OC[C@]53C(=O)C[C@H]12	2356682499	VTUPQDUAXVHMGB-WDUUZYMISA-N	330.380	1.082	30	1	EDEF	
C=CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O	40873355	ZLQOFPCKCSYVKQ-UHFFFAOYSA-N	335.367	1.682	30	1	EDEF	
CCOC(=O)C(CCC=NNc1ccc(N)cc1N)C(=O)OCC	1081820646	SOIDJPDZGJIVMF-UHFFFAOYSA-N	336.392	1.771	30	1	EDEF	biogenic
N#C[C@@H]1CCCN1C(=O)CNC(=O)COc1cccc2ccccc12	96270294	VRVJKJRGXAIUNH-HNNXBMFYSA-N	337.379	1.849	30	1	EDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@@H]2O)c1	2356398817	DJIACLKOGJFVFJ-FGTMMUONSA-N	343.427	1.083	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@@](C)(C[C@@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)O	100783247	ZRNQDBNUGCCKBO-YTMNCKROSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C#CC=CCCCCC=CC#CC#C[C@@H](O)CCC#CC#C[C@H](O)CO	2356732809	YNMSRNKEPGAFHQ-PKTZIBPZSA-N	348.442	1.800	30	1	EDEF	
O=C1C[C@H](Cc2ccccc2)C(=O)N1OS(=O)(=O)c1ccccc1	40786082	WABWHHCNJGANMY-AWEZNQCLSA-N	345.376	1.925	30	1	EDEF	
COc1ccc(Cc2nnc(O)n2/N=C/c2ccc(O)c(O)c2)cc1	473130113	JVSRZWUBJGWXFG-VCHYOVAHSA-N	340.339	1.877	30	1	EDEF	
C[C@@H]1CN2C[C@H]3CC[C@@H]4C(=O)C=C5CC[C@@]6(C(=O)[C@H]1C[C@@H]2[C@@]36C)[C@@]54O	653803706	QNWKEZYWWJFODY-ARVDHZNYSA-N	341.451	1.962	30	1	EDEF	
Cc1ccc2c(c1)OC(=O)[C@H]([N+](=O)[O-])[C@@]21NCCc2ccc(O)cc21	963328515	HFWBOXXOEGXSJI-FUHWJXTLSA-N	340.335	1.654	30	1	EDEF	
C#CCNC(=O)C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1	12482483	FOYJSLSPWPQSGT-AEFFLSMTSA-N	329.396	1.939	30	3	EDEF	
CCCC[C@H](CN(O)C(C)=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13819914	OVUVLGZNCONJBD-ZIAGYGMSSA-N	343.468	1.650	30	1	EDEF	
C#C/C=C\CCC[C@H](O)/C=C/C#CC#CCCCC#CC#C[C@@H](O)CO	14770713	LJVSFZWRHGCGBU-UFQYPSOISA-N	348.442	1.800	30	1	EDEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](C)C(=O)O	66076627	SZCAUZYIIKXXKR-UEJCZUNFSA-N	335.400	1.755	30	1	EDEF	
C=C1[C@H]2C[C@@]3([C@@H]1O)[C@H]1C[C@H]4[C@@]5(C)CC[C@@H](O)[C@@]4([C@H]1N(C)C5)[C@@H]3CC2=O	2356783691	LXHUQOSQVXAHDB-QKEVPKMZSA-N	343.467	1.610	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)cc1	95795050	OUKAGPBTRJAGIF-HBFSDRIKSA-N	333.391	1.484	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@H](C[C@H](C)O)O1)C2=O	238754129	TZOBDSKKDKBNHS-JGVFFNPUSA-N	334.324	1.689	30	1	EDEF	
COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(O)c(OC)cc(OC)c1C2=O	2356396238	FRHCWXDPVDMHJR-CQLKUDPESA-N	334.324	1.863	30	1	EDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@@]1(C)[C@]21CO1	2356478104	RVOJMELIZZNGBE-YTCBWULZSA-N	348.395	1.317	30	1	EDEF	
CO/N=C(/c1cccnc1)[C@@H](O)CN1CCN(c2ccccn2)CC1	38147619	KXKSRDIYSMBYRH-XMMQZVGTSA-N	341.415	1.010	30	1	EDEF	
CCCCCCNC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1	45366282	WGGAJMWSMQBOPT-INIZCTEOSA-N	349.431	1.282	30	1	EDEF	
CCc1ncnc(N2CCC(CO)CC2)c1C#Cc1ccc(N)nc1	149156811	ZGSHMOGPQWNQAW-UHFFFAOYSA-N	337.427	1.625	30	1	EDEF	
N#Cc1ccc(CCNc2nc3cc4[nH]c(N)nc(=O)c4cc3[nH]2)cc1	230498210	NYFZULJQMISTPE-UHFFFAOYSA-N	345.366	1.908	30	1	EDEF	in-vitro
CC(C)C[C@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	28604472	KBVWVTALQRTCEM-HOTGVXAUSA-N	333.432	1.545	30	1	EDEF	
C[C@@H]1CC=CC(=O)[C@H](O)[C@H](O)CC=Cc2cc(O)cc(O)c2C(=O)O1	2356618981	PVEKMPNUMRVXDU-VMDBXTETSA-N	348.351	1.297	30	1	EDEF	
CC1=C[C@H](C)[C@H](O)C2=CC(=O)C=C(NC(=O)[C@@H](C)C(=O)[C@@H](C)C1)C2=O	2356700216	CQCLRTCGJBZPOH-UWCDFFNFSA-N	345.395	1.253	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C(F)=C\OC2=O	169318061	IMOBDMOEKOBTBM-VBVWTTOSSA-N	338.287	1.076	30	1	EDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO1)[C@H]2C=CC1=CCOC1=O	2356756448	HGHDAOIFBYJURD-IVPKFJTLSA-N	348.439	1.981	30	1	EDEF	
N[C@H]1C[C@@H](C(=O)NO)N(C(=O)c2ccc(C#Cc3ccccc3)cc2)C1	1857616705	TVFSGFUGRUJAFM-ROUUACIJSA-N	349.390	1.134	30	1	EDEF	
C=CCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	28570769	YZRNUMHABGDGTN-MTSZKFMLSA-N	332.437	1.110	30	1	EDEF	biogenic
CC(C)[C@]12O[C@H]1C=C1[C@]3(O[C@H]3C[C@H]3C4=C(CC[C@]13C)C(=O)OC4)[C@H]2O	64512617	CPHCTJCPWHEHJK-SMHFMRFSSA-N	344.407	1.892	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H]1[C@H](O)[C@@H]2O)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356498227	NAJAPJJKLLFJJT-UHCUHSEQSA-N	348.439	1.246	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238780980	HTMKOAFMZCKEJF-DPJSVSISSA-N	348.395	1.378	30	1	EDEF	biogenic
CCCCCCCCCCCC(=O)N[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330489	ZBQWYMZQPNAVBG-SSGTUYFUSA-N	345.480	1.239	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)nn3C)nc-2c2n(c1=O)C[C@@H](C)N2	169724890	QGTHMDIYFXYSFA-SNVBAGLBSA-N	325.376	1.254	30	1	EDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(CCCCCC)c1=O	1857637463	LSBXLUHAMUWYGI-MRXNPFEDSA-N	346.475	1.541	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781715	BQOOPWCLYXZXSL-JNUXSVLFSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CCCCCC(=O)OCCCCN(O)C(=O)COP(=O)(O)O	64454030	QCADYHRFELDWBS-UHFFFAOYSA-N	341.297	1.217	30	1	EDEF	
C=C(C)C(Cl)=C=C1[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	2356790133	FEYOKMFCRWFDAK-OERHZPNKSA-N	328.792	1.012	30	1	EDEF	
O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccncc1)C2)NO	72176405	BKMRGKPESUBTDU-DUXPYHPUSA-N	345.380	1.305	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H]4[C@@]5(CCCC(C)(C)[C@H]5C[C@H]2O)CO[C@]4(O)C[C@@H]1[C@H]3O	32296803	NDYPVJHBSKUXPP-VWIBHASISA-N	348.439	1.405	30	1	EDEF	
CCCCCCCCCCN1C[C@H](NC(C)=O)[C@@H](O)[C@@H](O)C1=O	49878473	ATCKRHPFXUGRBI-ARFHVFGLSA-N	328.453	1.196	30	1	EDEF	
CN1C=C2C(=C(Br)C(=O)C3=C2S(=O)(=O)C=CN3)CC1	85646631	OBXYWLBYNWCSJC-UHFFFAOYSA-N	343.202	1.138	30	1	EDEF	
C[C@@](CCc1cc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O	95552192	ROEVKJVBBBDZBY-OAHLLOKOSA-N	338.385	1.583	30	1	EDEF	
N[C@H](C[C@@H]1C/C(=N\[C@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	685933080	QDTWKLJWNHRCPJ-RNCCCEHPSA-N	328.368	1.816	30	1	EDEF	in-vivo
COC1=CC(=CNNC(=S)Nc2cccnc2)C=C(OC)C1=O	13120343	CZKSQDNCKKSSOW-UHFFFAOYSA-N	332.385	1.400	30	3	EDEF	
CC1(C)S[C@H]([C@H](C=O)/N=C/N2CCCCCC2)N[C@H]1C(=O)O	103538954	GIESTXBEHWEDNC-BWPOFIMISA-N	327.450	1.353	30	1	EDEF	in-vitro
C[C@@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	53006592	MVPDATBKVYTOSO-FNDUUJAJSA-N	348.374	1.255	30	1	EDEF	
Cn1c(=O)c2c(c3ccccc31)O[C@H](C(C)(C)OS(C)(=O)=O)C2	2356751619	XOBGYBLAJDLJIH-ZDUSSCGKSA-N	337.397	1.597	30	1	EDEF	
N#Cc1ccnc([C@@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)c1	103303644	UYCLBLGINLNPQK-OAHLLOKOSA-N	327.365	1.287	30	1	EDEF	
N[C@@H](Cc1ccc(OCC(=O)NO)cc1)C(=O)Nc1ccccc1	72104734	XFORCTNABJIQCN-HNNXBMFYSA-N	329.356	1.079	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12OC(=O)[C@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85800170	NYKKBHKMCOFCSE-CKGXJNMJSA-N	346.379	1.027	30	1	EDEF	in-man
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2O	238759911	OFFWLZVJUHOBDO-RUHOPOMOSA-N	348.395	1.651	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100199861	IGZIQAJJXGRAJF-OQAXFVLUSA-N	348.395	1.107	30	1	EDEF	in-vitro
NC(=O)c1ccc[n+](Cc2cccc(C[n+]3cccc(/C=N/O)c3)c2)c1	72105145	GJTDAXCAHJVURL-SSDVNMTOSA-P	348.406	1.265	30	1	EDEF	
CN(O)C(=O)CS[C@@H](c1ccc(F)c(F)c1)P(=O)(O)O	96284906	OLMCJFHPDFCFTI-JTQLQIEISA-N	327.245	1.722	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)nn3C)nc-2c2n(c1=O)C[C@H](C)N2	169724891	QGTHMDIYFXYSFA-JTQLQIEISA-N	325.376	1.254	30	1	EDEF	
CCOC(O)=C([N+]#N)C(=O)CN1C(=O)[C@@H]2CC(C)=C(C)C[C@H]2[C@H]1O	1857624071	JBRLCDUTRGXQKV-JTNHKYCSSA-O	336.368	1.695	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	27436920	WGQMXVWHEDCVKS-SFBRPSMFSA-N	340.460	1.236	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N)CC[C@@]3(O)[C@H]1C5	114389284	UBCLWVBUOUMVQE-UPQOXJCWSA-N	328.412	1.060	30	1	EDEF	
CN1[C@H]([C@H]2CSC(=C3C=CC=CC3=O)N2)SC[C@@]1(C)C(=O)O	2356704097	HIKAKPGMRFRQTC-DGFSRKRXSA-N	338.454	1.446	30	1	EDEF	
Nc1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O	43076984	ZBVCAUAXFLUYMK-HKWRFOASSA-N	343.314	2.000	30	1	EDEF	
COc1cc2c(c(OC)c1OC)C1=CCC(=O)C(=O)C=C1[C@@H](N)CC2	957773976	DGXIJHIVXTXVDC-ZDUSSCGKSA-N	343.379	1.838	30	1	EDEF	
COC(=O)[C@@H]1C=CN(N(C)C)C2=C1C(=O)c1c(O)cccc1C2=O	5823110	BQUIYVYCBJPAOT-SNVBAGLBSA-N	328.324	1.120	30	1	EDEF	
[N-]=[N+]=Nc1ccc(C(=O)OCc2cnc3nc(N)[nH]c(=O)c3n2)cc1	13474422	ULJBRTNYEPWLTC-UHFFFAOYSA-N	338.287	1.594	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)n(C)n3)nc-2c2n(c1=O)C[C@H](C)N2	169724905	ONXSAAKGTYBSMF-VIFPVBQESA-N	325.376	1.254	30	1	EDEF	
Cc1cc(-c2nnc(Sc3ccc(C(=O)NO)cc3)n2C)nn1C	1857573624	NAVYDVVBGLFKKZ-UHFFFAOYSA-N	344.400	1.794	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	27436910	WGQMXVWHEDCVKS-HCXJIQCHSA-N	340.460	1.236	30	1	EDEF	
C[C@@H]1C[C@@H]2O[C@H]2C[C@H](O)C=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356490620	PDABOOGSLAXXJV-JGXBHBFRSA-N	348.351	1.233	30	1	EDEF	
C=C(C)[C@H]1CC[C@]23O[C@H]2[C@@H](C[C@@]2(C)CC(=O)[C@@H](CC(=O)C1)O2)OC3=O	49113146	UPEDUUAKRNJERO-YLPPEXNISA-N	348.395	1.892	30	1	EDEF	
Cc1cc2ccc3c(c2c[n+]1[C@H](C(=O)O)[C@H](C)O)O[C@H](C(C)(C)O)C3	86035140	JLQVMWUJVTUAMI-UVBJJODRSA-O	346.403	1.517	30	1	EDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(O)c3)c2c1	96282703	ZGRZTJZRHOLFOO-UHFFFAOYSA-N	330.303	1.756	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)N2CCC[C@H](Cn3ccnc3)C2)cc1	653871743	VALNZJQWDDIPIU-OAHLLOKOSA-N	330.413	1.856	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\O)CC[C@]3(O)[C@H]1C5	1772593012	HYVXNBHEYCFIRR-LVGDGURSSA-N	342.395	1.563	30	1	EDEF	
COc1ccc(S(=O)(=O)N2CCCCC[C@@H]2C(=O)NO)cc1	23816	HXAROWWJPCDNRW-CYBMUJFWSA-N	328.390	1.134	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)c([N+](=O)[O-])n2ccccc21	26834372	ABGGLUZIPCLARU-VXLYETTFSA-N	338.351	1.156	30	1	EDEF	
CC[C@@H](NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1	28472636	RKTRYZSINZZDIZ-HRCADAONSA-N	328.416	1.486	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(Cl)c1)N1C[C@H](C)C=N1	72126178	XVCSVTHTIKCPCU-SNVBAGLBSA-N	328.825	1.932	30	1	EDEF	
CN1C(=O)CCc2cc(C(=O)NCCCCCCC(=O)NO)ccc21	299836585	HHNUYQYSQVELQI-UHFFFAOYSA-N	347.415	1.781	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(S(N)(=O)=O)c1	587918426	RDLJIPHFGRVYKM-UHFFFAOYSA-N	337.788	1.373	30	1	EDEF	
CCC/N=C1\c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C	1772643451	VYSDNXHDOWOZQE-HMMYKYKNSA-N	332.795	1.758	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C=C[C@H]2[C@]12CO[C@@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	2356631181	SALXTEMFWBBTBS-YEMMUIKFSA-N	346.423	1.792	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H]5C[C@]5([C@H]34)[C@@]2(O)C(=O)C1	2356418167	BUKXEXVZJPKXME-CCLDAPAWSA-N	344.407	1.532	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCN1Cc2ccccc2C1=O	64485687	HGEQTKWTBCNJEW-HOCLYGCPSA-N	326.400	1.264	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@@H]12	2356710130	MHDVLFZPAOBMJD-OUSZYSOSSA-N	348.395	1.282	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454945	IZLFTLDLFQILLE-OBDJNFEBSA-N	346.379	1.027	30	1	EDEF	biogenic,in-vitro
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587788084	ZZKGEWHWQHFCTP-RYUDHWBXSA-N	344.334	1.991	30	1	EDEF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CN(C)C(CN)=CC1=O	587477349	QQASCULJMFYTTO-SFHVURJKSA-N	330.384	1.406	30	1	EDEF	
C/C(Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1)=N\NC(N)=S	5184012	JQYJMTQBTLMUIO-REZTVBANSA-N	343.338	1.568	30	1	EDEF	
COc1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1Cl	4598009	RGMVPSKSQSSKSW-GXSJLCMTSA-N	332.834	1.838	30	1	EDEF	
O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c(F)c2)C(=O)O1	653825395	LMMNMYIURWAKDB-HNNXBMFYSA-N	328.299	1.421	30	1	EDEF	
CC(=O)O[C@]1(C)CC(=CC[C@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1	2356816544	DCIXRLTYLPJTCN-BFCNOCSMSA-N	339.388	1.590	30	1	EDEF	
O=C(O)C1=C/C(=C\C=N/CCc2ccc(O)cc2)C[C@@H](C(=O)O)N1	30726461	LWXJBFFPVPUUSL-LQAVQYILSA-N	330.340	1.347	30	1	EDEF	
O=C(O)C1=C/C(=C\C=N/CCc2cccc(O)c2)C[C@@H](C(=O)O)N1	42922138	CEFLKTUACQAVFB-BUFLWDKVSA-N	330.340	1.347	30	1	EDEF	
C[C@@H]1CC/C(=N\Nc2ccccc2O)c2ncc(C(=O)O)c(=O)n21	40640336	BXXWNDJZRKFYLM-GYXABCNZSA-N	328.328	1.818	30	1	EDEF	
CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(CC#N)CC3)cc21	27329186	HMXLGICCPVFEPT-UHFFFAOYSA-N	340.383	1.365	30	1	EDEF	
COC1=C[C@@H]2[C@H]3N(C)C[C@@]34C[C@@]2(CC1=O)c1c4ccc(OC)c1O	2356730823	JGSRRXLGUSDJSP-RBYNONRVSA-N	327.380	1.727	30	1	EDEF	
CCCCCCCCCC[C@@H](O)C[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1	49881929	MTISSSLHXUBMPA-PNKHAZJDSA-N	331.497	1.713	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2cc(F)ccc21	169349222	BUZMGWVENCPVAN-CQSZACIVSA-N	346.289	1.736	30	1	EDEF	
CC(=O)N1CCC[C@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484300	VUJCAMHAGFWAAV-JXTAAOLFSA-N	344.367	1.552	30	1	EDEF	
COC1=C(OC)C(=O)C([C@@H]2COc3c(ccc(O)c3OC)C2)=CC1=O	102938399	PMGNYGMMSWPZPE-JTQLQIEISA-N	346.335	1.535	30	1	EDEF	
C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21	72107921	VSTYOTDZKSRBAO-SECBINFHSA-N	325.376	1.695	30	1	EDEF	
O=C(O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1	2356856220	RYSQYERCEFGENH-UHFFFAOYSA-N	336.388	1.598	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]1[C@@H](OC)C=C(C)[C@@H]12	34059497	INKIXUROUCXRIZ-PWVRYXRQSA-N	336.384	1.378	30	1	EDEF	biogenic
C=CC[C@@]12CCCN1c1nc3[nH]cc(C(=O)O)c(=O)c3cc1OC2	36471827	FFLALTTUXXLXTP-KRWDZBQOSA-N	327.340	1.929	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)N3[C@@]24C=C(O)C1=O	195347238	JHQXILBWKAUJFN-JQQLMUSASA-N	339.347	1.709	30	1	EDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2OC[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)CC1	299834036	SVSXDMXUSYDSIP-IBEHDNSVSA-N	338.408	1.909	30	1	EDEF	
O=C(N[C@H](CS)C(=O)O)c1cccc2c(=O)c3ccccc3[nH]c12	5543701	COAVEVYXKMFUPQ-CYBMUJFWSA-N	342.376	1.794	30	1	EDEF	
C=C(C(=O)OC)[C@]12O[C@@H]1C[C@]1(C)[C@H](O)CC=C(C)[C@H]1[C@H]2OC(C)=O	2356393820	UDFOELIBEQZESX-IRZXKLMXSA-N	336.384	1.522	30	1	EDEF	
CC(=O)N[C@]12C=CC(=O)C=C[C@@H]1c1c(cc(O)c(O)c1O)C[C@@H]2C	103186974	WLVIZDWMIUYCQM-ZWRLQWNWSA-N	329.352	1.649	30	1	EDEF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C#N)cc2[nH]1	586960526	ZHMMYQQKPDDGRP-MRXNPFEDSA-N	342.380	1.903	30	1	EDEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncn1	587888826	BKQMANKVBIFJPT-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
C#CCNCc1ccc(CN[C@@]23O[C@H]4[C@@H]5[C@H]6C[C@@H]([C@@H]7[C@@H]6[C@@H]4[C@@H]72)[C@H]53)cc1	1857580607	SLBNGFUQKDAVKH-RAFZLHEQSA-N	332.447	1.982	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@]3(C)CO3)[C@@H]12	2356579674	HODJPTNZOVIAHD-MKSNKDDYSA-N	348.395	1.834	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CC[C@H](O)[C@@](C)(C(=O)O4)[C@H]5[C@H](C(=O)O)[C@]3(C2)[C@@H]1O	70454930	RLZBXKKKLIYURW-ZUJRJSPDSA-N	348.395	1.107	30	1	EDEF	biogenic,in-vitro
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)OC[C@]32C(=O)C=C(C(C)C)[C@H]2CO)[C@@H]1O	199478021	VSWGSHJMJQTIQH-QFRDXJGDSA-N	346.423	1.637	30	1	EDEF	
Cc1ccc2c(c1)/C(=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2C	653723871	BPVJQFHJSHSVCL-SDXDJHTJSA-N	329.381	1.740	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C[C@@H](C)[C@]2(O)[C@H]2OC(=O)C(=C)[C@H]12	13338282	BXGWTBXBAOBIBE-OPEXITSUSA-N	346.379	1.632	30	1	EDEF	
C=CCn1c2nc(-c3cc(C)n(C)n3)nc-2c2n(c1=O)C[C@H](CC)N2	169724907	RDFUOQWXBKMFPT-NSHDSACASA-N	339.403	1.644	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c3n2CC[C@H]3OC(C)=O)C1=O	3918315	MRJUJCIJLNJGIE-GFCCVEGCSA-N	347.323	1.468	30	1	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@H]2O	102019937	OFFWLZVJUHOBDO-MXVGUXNDSA-N	348.395	1.651	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778389	VSDJZJDZDIIVFU-BIHGMGQHSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\CCOC2=O	49017713	MYNRXHHRHQIJLU-UQTCNRHASA-N	348.351	1.212	30	1	EDEF	
CC(=N)N1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]21	261133960	LRKZMAAORIFJMH-BPXZUEPWSA-N	330.384	1.285	30	1	EDEF	
N#CCCNC(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169699016	XNORXTUBCRAKGU-KRWDZBQOSA-N	339.403	1.626	30	1	EDEF	
CC(C)c1c(COC(N)=O)c2c(n1C)C(=O)C=C(N1C[C@@H]1C)C2=O	26386349	POHBIKLYGNZTAC-KMYGYIBBSA-N	331.372	1.711	30	1	EDEF	
C=C(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21	27619944	YEABGOYSRWPXJB-UHFFFAOYSA-N	332.335	1.134	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@H]2CN(CC3CC3)CCC[C@H]2O)cc1	2356853050	QVUBLTBJOBFULV-RBUKOAKNSA-N	342.439	1.664	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	257475390	LOILTCBRRAVDAF-IMEGTYPQSA-N	348.395	1.870	30	1	EDEF	
C=CCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2c(C)cccc21	1772650684	AUOWRXKIKRJCHN-UHFFFAOYSA-N	343.427	1.962	30	1	EDEF	
N#CCNC(=O)[C@H](C[C@H]1CC[C@H](O)CC1)NC(=O)c1ccccc1	100729483	QYONJLGTBOFAMH-IMJJTQAJSA-N	329.400	1.366	30	1	EDEF	
O=C(NCCc1ccc(F)cc1)[C@H]1C(=O)N(O)C(=O)c2ccccc21	103138291	BJMLEMHVKLWLMW-HNNXBMFYSA-N	342.326	1.640	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2C=CN3CC[C@H](COC(=O)[C@@]1(C)O)[C@@H]23	2356669172	PHMRVSMVJKXEEJ-BSXFFOKHSA-N	333.384	1.316	30	1	EDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](OC(C)=O)[C@@](C)(O)C1)C2=O	299822314	PRZYHPLIQBYLCZ-KDOFPFPSSA-N	346.335	1.553	30	1	EDEF	
CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCCO)cc12	13741863	PUJUSMLXAVOSCO-CIAFOILYSA-N	331.420	1.967	30	1	EDEF	
CCn1c(=O)n(C/C(O)=N/Cc2ccco2)c(=O)c2ccccc21	2923220	QMXLUAWZDOCJHL-UHFFFAOYSA-N	327.340	1.933	30	3	EDEF	
C/C=C/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)[C@H](C)O)C(=O)C2=CO1	103206770	GNGQSOUPKHXNOE-BBKFSIMHSA-N	330.336	1.678	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]12O	2356457249	JEPURWWNJXDOIJ-IHYABNQOSA-N	348.395	1.975	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21	2356468689	MXAGCNDUEYTGPZ-JWMVTWHYSA-N	336.428	1.833	30	1	EDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1C[C@H](O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12	2356652234	UKLXBKNTSRRSJH-PWTYXXKBSA-N	336.472	1.882	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@](C)(O)NC1=O	141874350	KXDOFLWMYBNRGX-LMICACPXSA-N	339.395	1.927	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(O)=CCO)CC(=C)[C@@H]1CC=C(C)[C@@H]12	2356379905	LLEISBHTKVIJHY-JVNPIMRCSA-N	346.379	1.973	30	1	EDEF	
Nc1nc(C#CCOc2cccnc2)cn2nc(-c3ccco3)nc12	28338621	BNOICFNZOZUVII-UHFFFAOYSA-N	332.323	1.792	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898212	NUSFKYNBTAYYBW-RLFYNMQTSA-N	336.347	1.908	30	1	EDEF	
O=C(O)c1cccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)c1	1857602816	GQPAXWRYFWUOFN-UHFFFAOYSA-N	339.311	1.206	30	1	EDEF	
C=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	105380306	OFFWLZVJUHOBDO-JNQNQUKESA-N	348.395	1.651	30	1	EDEF	
COCCOCOc1ccccc1/C(O)=C1\C(=O)CN(C(C)C)C1=O	103273957	IWEZWEINQDMTQU-MSUUIHNZSA-N	349.383	1.775	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C[C@H](O)[C@]23CO3)C1=C	2356555494	XMVZLOSUNNXCBX-BYDIETQMSA-N	346.379	1.298	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	71756424	BKBYHSYZKIAJDA-AHIGJZGOSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CCOC(=O)COC1=C(CC(=O)OCC)C(=O)c2ccccc2C1=O	1772621567	AEDUGHGZAXPFOA-UHFFFAOYSA-N	346.335	1.853	30	1	EDEF	
CCCC=CC=CC1=C(CO)[C@H](O)[C@H]2O[C@]2(CC=C(C)C(=O)O)C1=O	2356626787	JFPPAMKYTXBMED-KVSKMBFKSA-N	348.395	1.690	30	1	EDEF	
CC(C)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CO	219447603	QDFJVQMOAZUHSS-UHFFFAOYSA-N	343.358	1.551	30	1	EDEF	
CCOC(=O)Cc1ccc(C#C[C@H]2CN3CC[C@H]2C[C@@H]3CO)cc1	40917015	GVLSXTZYHBZMOD-GBESFXJTSA-N	327.424	1.846	30	1	EDEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N(S(C)(=O)=O)[C@H]2C#N)cc1	95898154	COUPNDMEVDHIHS-GVDBMIGSSA-N	332.425	1.450	30	1	EDEF	
COC1=C(C)C(=O)/C(=C(\N)CCc2ccc(O)cc2)C(=O)[C@@]1(C)O	238734296	GDGWAQASCRVSMR-KAUXGEHWSA-N	331.368	1.361	30	1	EDEF	
COc1c2c(cc3oc(CO)c(CC=O)c(=O)c13)O[C@@H](C(C)(C)O)C2	2356445074	STYHNNZTCIBUDE-CQSZACIVSA-N	348.351	1.110	30	1	EDEF	
CC(=O)O[C@]1(C)CC(=CC[C@@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1	2356816547	DCIXRLTYLPJTCN-ZMNCSTGQSA-N	339.388	1.590	30	1	EDEF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(C#N)c2[nH]1	586959147	OUZMYZKIQGPQLG-MRXNPFEDSA-N	342.380	1.903	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	101694943	VPZCKRKZFRCZMX-KLQXUPCOSA-N	348.439	1.405	30	1	EDEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccc(N)c1	82064826	ZGVPPSJIBCXENF-INIZCTEOSA-N	328.416	1.977	30	1	EDEF	
COc1cc2c(cc1OC)=C(C)N(C)/C(=C1/C=CC(=O)C(O)=C1)C=2	377817253	ZCRXXGUCVLZSKQ-QINSGFPZSA-N	325.364	1.393	30	1	EDEF	
CC(C)(C)OC(=O)NCCNCC1=C(O)C(=O)c2ccccc2C1=O	653913857	DLFZEVPFZSSKCA-UHFFFAOYSA-N	346.383	1.992	30	1	EDEF	
N#Cc1ccc(O[C@@H]2[C@@H]3CC(=O)[C@@H]3C[C@H]2N2CCC[C@@H](N)C2)cc1	1857637683	ZHFFQIKHYAWUBX-OAIGWWADSA-N	325.412	1.706	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(CC[C@@H](C[C@@H](C)O)O1)C2=O	2356436618	TZOBDSKKDKBNHS-SFYZADRCSA-N	334.324	1.689	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356319378	CFYSKMXAQIWPNE-BIHZYOEISA-N	346.379	1.785	30	1	EDEF	
C=C1OC(=O)c2c(O)cc(O)c(CN3C(=O)CC[C@H]3C(C)=O)c2[C@@H]1C	2356324384	IDUXYDXYBIDYKD-PELKAZGASA-N	345.351	1.965	30	1	EDEF	
COc1ccc(CN2CCC=C(CCC(=O)NO)C2=O)c(OC)c1	36338667	HNWBZHDFSOSCIQ-UHFFFAOYSA-N	334.372	1.648	30	1	EDEF	
COC(=O)[C@@]1(C)CC(C)(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H](C)[C@H](C=O)[C@@]21O	40405315	OJTNMBLUYNJSQI-QQVKTXHJSA-N	340.416	1.730	30	1	EDEF	
CC(C)(CC(=O)Nc1ccccn1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49111772	UBDLOLAVKCYEGN-STQMWFEESA-N	347.394	1.241	30	1	EDEF	
O/N=C/c1ccc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)c1	45506441	SDBKAJUXNJILMT-XHQRYOPUSA-P	348.406	1.974	30	1	EDEF	
CC1=C(CSC[C@@H](N)C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	27106785	KVZBRQWOVOQJAD-DYVFJYSZSA-N	349.452	1.818	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4[C@H](O)[C@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	26945424	ZHUMPZXIXIIBRB-WELWOCCKSA-N	349.471	1.594	30	1	EDEF	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1C#N	95897854	OLZLVTVKRWGCKS-NLWGTHIKSA-N	337.423	1.189	30	1	EDEF	
O=C(O)C1=CC(=CC=NCCc2ccc(O)cc2)C[C@H](C(=O)O)N1	2356447998	LWXJBFFPVPUUSL-OAHLLOKOSA-N	330.340	1.347	30	1	EDEF	
CC(=O)Nc1ccc(CN2CCC=C(CCC(=O)NO)C2=O)cc1	28955343	QPLAQYBZTHMZKE-UHFFFAOYSA-N	331.372	1.589	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1cnc2ccccc2n1)C(=O)NCC#N	82061512	QHIOTYSYAWKLNJ-AWEZNQCLSA-N	325.372	1.414	30	1	EDEF	
O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)cc2F)C(=O)O1	653825419	RQGVMBGGKLEDTG-HNNXBMFYSA-N	328.299	1.421	30	1	EDEF	
O=C1CS(=O)(=O)CCN1c1ccc(C#Cc2ccccc2)cn1	145219235	CEGIJZFEIDUTNC-UHFFFAOYSA-N	326.377	1.243	30	1	EDEF	
N#Cc1ccc(N2C(=O)[C@@H]3C[C@@H](O)CN3C2=S)cc1C(F)(F)F	1772634083	XLWMLCASVKBVEL-KOLCDFICSA-N	341.314	1.644	30	1	EDEF	
C=C1OC(=O)[C@]2([C@H](C=C[C@H](C)C[C@H](C)CC)C=C[C@H](O)[C@@H]2O)[C@H]1O	2356532045	FCZKZHGNJNETSF-KDHYFUBNSA-N	336.428	1.941	30	1	EDEF	
COc1cc(-c2nc(S)nc(NN)c2C#N)cc(OC)c1OC	96932762	NQCOEASAIQFZNB-UHFFFAOYSA-N	333.373	1.615	30	1	EDEF	
Cc1cc(O)c2c3c1C(=O)[C@@]1(O)C(=C3C(=O)C2=O)O[C@@H](C)C1(C)C	2356789184	CZOQMSQUIWRKBA-ULCDLSAGSA-N	328.320	1.549	30	1	EDEF	
N#C[C@@H]1CNCC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220672167	STESOHCCQWQSDI-QMTHXVAHSA-N	328.351	1.539	30	1	EDEF	
CO[C@@H]1C=C2CCN(C)[C@H]3CC[C@]45C=CC(=O)C[C@]46[C@@H]([C@@H]1O)[C@]23[C@@H]65	238747712	UMSAJQGSQLACPE-HPLSJYOCSA-N	327.424	1.548	30	1	EDEF	
N#Cc1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1C(F)(F)F	587971041	RENZQJFRPCESJH-OWUUHHOZSA-N	339.229	1.952	30	1	EDEF	
COC1=CC=C/C(=C\NN2CCN(c3ccccc3OC)CC2)C1=O	13130449	UDIFRINUKATIQP-CCEZHUSRSA-N	341.411	1.875	30	3	EDEF	
C=CCNC1=C(N2CCN(CC)CC2)C(=O)c2ccccc2C1=O	169303939	NIVLKRJYIVBLIF-UHFFFAOYSA-N	325.412	1.690	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@H]4[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C/C1=O)[C@H]4O	103031705	FNEADFUPWHAVTA-CLJUSAMQSA-N	346.379	1.322	30	1	EDEF	
N#Cc1nc(C(=O)NCC(=O)O)c(O)c2sc3ccccc3c12	96285195	AOZVZXJYRHDPER-UHFFFAOYSA-N	327.321	1.841	30	1	EDEF	
Cc1ccc(CN(CC(=O)NO)S(=O)(=O)c2ccccc2)cc1	96269531	ISJJALDFALFPSM-UHFFFAOYSA-N	334.397	1.691	30	1	EDEF	
CN1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)C=C1CN	587517542	PKDPRKTUHUAYCX-LJQANCHMSA-N	326.396	1.627	30	1	EDEF	
N#Cc1ccc(N2CC[C@@H](Nc3ccc(C(=O)NO)cc3)C2=O)cc1	200997762	YOFSZHJBQOKORL-MRXNPFEDSA-N	336.351	1.895	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](O)[C@H]1CC[C@@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	1857538847	VPZCKRKZFRCZMX-QRTGZHHDSA-N	348.439	1.405	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356337659	ZKAFRMHOURTPGK-PMPSAXMXSA-N	331.441	1.733	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](C)(O)[C@H](OC(C)=O)[C@H]12	238735824	DSTBKIHGXDISPF-UPUBNRDVSA-N	340.416	1.586	30	1	EDEF	
COc1ccc([C@@H](O)[C@@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587937198	OGMQUBHHCUMJHS-OTYXRUKQSA-N	334.339	1.942	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)C1=O	587037969	BKBNXRLSKDPYCH-NSHDSACASA-N	343.368	1.937	30	1	EDEF	
N#Cc1nc(Cl)cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c12	587259986	LIUWMOAAZDXWSV-JTQLQIEISA-N	340.774	1.824	30	1	EDEF	
COc1ccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1Cl	2462019	RGMVPSKSQSSKSW-MWLCHTKSSA-N	332.834	1.838	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(CO)=C2[C@@H]3OC(=O)C(=C)[C@H]3CC[C@]21C	2356467028	ACBNGGPMOZZTFC-UMHPPVOVSA-N	348.395	1.427	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)C3=C(C)C[C@H]4OC(=O)[C@]3([C@@H]2C1)[C@H]4O	2356650820	RZSIOZZAPOJNQT-MDESAMPCSA-N	330.380	1.740	30	1	EDEF	
C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)[C@H](O)[C@H](OCC(C)C)[C@@H]1C(=C)C(=O)O[C@H]21	2356693109	XXEXZAUEFIXLCX-ZXIGKLQCSA-N	334.412	1.609	30	1	EDEF	
COc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c(OC)c1	653795222	DJGQDCCMNVKPNA-ZDUSSCGKSA-N	339.392	1.423	30	1	EDEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1	587888567	ORMUIPBXUUYRTI-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(C(N)=O)cnn2c1	587912634	MDSGXGNAFXOZQN-UHFFFAOYSA-N	326.743	1.890	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@@H](O)C(=O)/C(F)=C\OC2=O	169318060	IMOBDMOEKOBTBM-ZRONWYLESA-N	338.287	1.076	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)COC)C=C1C	2356308102	QKYLEAVOXXVQOP-GVDBMIGSSA-N	334.460	1.743	30	1	EDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@H]1N2C	28525016	YCACAULGRVDENO-XNISGKROSA-N	339.413	1.559	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@H]2NCCc5c[nH]c(c52)C4=O)S[C@H]3C1	2356859050	SQLYKAXNIVQQPO-KSSIRIBKSA-N	339.420	1.602	30	1	EDEF	
COc1c(O)c2c(c(O)c1OC)C(=O)C1=C(C[C@H](C)O[C@H]1C)C2=O	14827876	CIZJVCVZHABPLI-BQBZGAKWSA-N	334.324	1.988	30	1	EDEF	biogenic
N#CCNC(=O)[C@H](CC1CCC(=O)CC1)NC(=O)c1ccccc1	82064706	UTIPHZAOGZQQQR-INIZCTEOSA-N	327.384	1.574	30	1	EDEF	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+](=O)c2ccccc2n1O	377845824	YGHHUFPUQUGZTI-UHFFFAOYSA-O	342.247	1.418	30	1	EDEF	
O=C(O)C1=CC(=O)[C@]2(CO1)CC(=O)c1ccc3c(c1O2)CCCC3	587536554	VPGQBZDHCAWNGQ-GOSISDBHSA-N	328.320	1.837	30	1	EDEF	
CCOc1ccc(N/N=C2/C(=O)Nn3c2nc2c(c3=O)CCC2)cc1	103920605	OXAVHVBYXRXEFQ-XSFVSMFZSA-N	339.355	1.031	30	3	EDEF	
CC1=NC=C(CO)/C(=C/NNC(=S)Nc2ccc(F)cc2)C1=O	103915451	OYSLLNIKIMBVFF-QPEQYQDCSA-N	334.376	1.420	30	3	EDEF	
CCCCCCCCCC=C1OC(=O)C2=C1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	2356876017	ZURJKWSUELFRGO-QAETUUGQSA-N	340.416	1.322	30	1	EDEF	
CCc1ncnc(N2CCC(C)(O)CC2)c1C#Cc1ccc(N)nc1	149225207	KRWGDCDIPMGLNX-UHFFFAOYSA-N	337.427	1.767	30	1	EDEF	
COCC(=O)N1[C@H](C#N)[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H]1CO	95898171	NONDGOMIDWLUNU-ZIFCJYIRSA-N	337.379	1.574	30	1	EDEF	
O=C1C=C[C@]23C[C@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1	5572709	XLFZHGPPKSMYOB-ADLMAVQZSA-N	335.388	1.886	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	254156396	PFYGZFNFCAIMPK-TWMKSMIVSA-N	348.395	1.592	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	59086156	NVAKZXVVXNMSDA-AZLPZDFOSA-N	346.423	1.454	30	1	EDEF	
N#CCN1CCN(CC(=O)[C@](O)(c2ccccc2)C2CCC2)CC1	22940411	CYISVGZPABCHFN-IBGZPJMESA-N	327.428	1.385	30	1	EDEF	
CC(=O)NCc1ccc(-c2csc(/N=C(\N)NCC3CC3)n2)o1	28759226	KHSLRXNNONGIDO-UHFFFAOYSA-N	333.417	1.985	30	1	EDEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	2356585258	JXPCWCQTRISROT-MWFSCYELSA-N	346.379	1.315	30	1	EDEF	
N#Cc1cnc(Nc2cc3c(cn2)ncn3CC2CCNCC2)cn1	82154503	QYEPKIWLYHUYIW-UHFFFAOYSA-N	334.387	1.836	30	1	EDEF	
O=C(C[C@H](S)C(F)(F)F)N[C@@H](Cc1ccc(O)cc1)C(=O)O	42919939	WNSYCMPKITTXAY-UWVGGRQHSA-N	337.319	1.755	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H](CC[C@@H]1[C@H]2O)[C@H]1O[C@](O)([C@H]2[C@@H]1CCCC2(C)C)[C@@H]3O	238745200	UEQOEZRCEAJDNA-DIVASCQJSA-N	348.439	1.403	30	1	EDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCC)c1=O)[C@@H]1CCCC[C@H]1N2	82205968	NKMXZJCWKCTMCK-VXGBXAGGSA-N	332.404	1.844	30	1	EDEF	
CC(C)[C@@H](NC1=CC(=O)C(NC(=O)c2ccccc2)=CC1=O)C(=O)O	1772641733	PQNNRNMBFAGZCE-MRXNPFEDSA-N	342.351	1.035	30	1	EDEF	
CC(C)Oc1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1	169686496	IKBWKJHNFBPCHZ-HNNXBMFYSA-N	329.418	1.715	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4O[C@H]5O[C@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3CC[C@@H]14	103572029	ZKUQCTVJZQFAKY-FRORIBRJSA-N	346.423	1.769	30	1	EDEF	biogenic,in-vitro
COc1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12	29570417	CHPBNALDDOQKLB-UHFFFAOYSA-N	348.413	1.919	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]2C1=C	2356387393	RIFOVMPSSRBHJS-XHMLNNKLSA-N	348.395	1.138	30	1	EDEF	
Cc1cc(O)c2c(c1)C[C@H](O)C1=C2C(=O)c2c(O)ccc(O)c2C1=O	2356549680	DMGKSWBAQZKXEJ-LBPRGKRZSA-N	338.315	1.862	30	1	EDEF	
N[S@+](=O)(CCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	377836276	NHFZWWWZJZRAQS-QMHKHESXSA-O	333.433	1.803	30	1	EDEF	
Cc1csc2nc(-c3ccc([N+](=O)[O-])cc3)c(/C=N/N=C(N)N)n12	13005176	KKOWBJAFSNUJLG-UBKPWBPPSA-N	343.372	1.887	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C\C1=O)[C@H]4O	169335532	HCCZDBLWIXYZAQ-ZQUCOPBFSA-N	346.379	1.466	30	1	EDEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860653	HFOOFKXHVYPHNK-GOSISDBHSA-N	346.335	1.528	30	3	EDEF	
C=C[C@]12COC(=O)C[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H](CC(=O)C(=C)CO)C2	2356306793	RXXVLFCFGHCINE-XFSNIEAJSA-N	346.379	1.347	30	1	EDEF	
CNC(=Cc1ccc(OC)cc1)[C@]1(NC)C[C@@]2(O)C=CC(=O)C[C@@H]12	2356465852	JXKBPIJDURBKRN-NEWSRXKRSA-N	328.412	1.494	30	1	EDEF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O	2356743479	FXDHAWCCPNTQOB-RYRKJORJSA-N	345.443	1.329	30	1	EDEF	
N#CCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O	5767701	CHVJOXFYZZUEJR-UHFFFAOYSA-N	326.224	1.776	30	1	EDEF	
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)C1CC1)C(F)(F)F	28953139	NIKPCKYFOJQCHO-LBPRGKRZSA-N	327.306	1.919	30	1	EDEF	
CCOC(=O)C1=C(N)Oc2ccc(C)cc2[C@@H]1[C@H](C#N)C(=O)OCC	29464651	TUBRNFIFFYPWSN-GXTWGEPZSA-N	344.367	1.907	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2cccc(/C=N/O)c2)c1	72104798	KVOGRQQMTUHRGP-SSDVNMTOSA-P	348.406	1.265	30	1	EDEF	
CCc1ncnc(N2CC[C@H](O)[C@@H](C)C2)c1C#Cc1ccc(N)nc1	149418842	YRBCWXXSZXEIDU-GUYCJALGSA-N	337.427	1.623	30	1	EDEF	
C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2cc3c(O)nc(O)nc3nc21	587560194	XSRCFFBFXJPDAA-IONNQARKSA-N	329.312	1.325	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccccc2)C(=O)NO)cc1	13520743	XBLZKAPRZBJHCZ-QGZVFWFLSA-N	349.408	1.976	30	1	EDEF	
CCCCCCCNC(=O)C[C@@H](C)NC(=O)[C@H](O)C(C)(C)CO	1857602685	HUZOJBWWYRXCAG-HIFRSBDPSA-N	330.469	1.347	30	1	EDEF	
C=CCCCCCCCCCO[C@H]1O[C@H]([C@H](O)CO)[C@H](O)[C@H]1O	28951444	SBLFNCFOPSNDNY-HHARLNAUSA-N	332.437	1.110	30	1	EDEF	
CCOC(=O)N1CCN(S(=O)(=O)[C@H]2O[C@@H]2c2ccccc2)CC1	26376436	JTSMNJOLVHIKPT-ZIAGYGMSSA-N	340.401	1.188	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(N)(=O)=O)c(N)c1	587918275	JYTOPQHBTDKTOD-UHFFFAOYSA-N	336.800	1.978	30	1	EDEF	
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=CC3=O	13558539	TZRZSVREXTZZFS-CYBMUJFWSA-N	328.324	1.277	30	1	EDEF	
CC(C)(O)C#Cc1cc2c(cc1Cl)OCCn1cc(C(N)=O)nc1-2	205812367	YODODPCCGYHYLS-UHFFFAOYSA-N	345.786	1.817	30	1	EDEF	
Fc1ccc(C#CCOc2nsnc2C23CN4C[C@@H]2[C@H]3C4)cc1	100829307	UIDKWOCFUYYLCT-ZIAGYGMSSA-N	327.384	1.921	30	1	EDEF	
C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)O	26946059	GUCVFMVKCYXYNT-QCNOEVLYSA-N	328.434	1.055	30	1	EDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@H](CO)NC(=O)OCc1ccccc1	27624453	NSKKDQHVBBPERX-GJZGRUSLSA-N	336.388	1.004	30	1	EDEF	
NC(N)=NC(=O)c1nc(Cl)c(NCC2CCCCC2)nc1N	40845145	LDWQTBHLYCLPKQ-UHFFFAOYSA-N	325.804	1.118	30	1	EDEF	
C=C1[C@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]14OC2=O	257378940	APBPHWLOGNJBLH-KNCPRACXSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
CC(C)C[C@@H](CO)N1CCN(Cc2cccc(C#N)c2)CCC1=O	12474534	CCHABXUCPJKJAL-SFHVURJKSA-N	329.444	2.000	30	3	EDEF	
CN1CC[C@@](O)(C#Cc2cccc(-c3cccc(C(N)=O)c3)c2)C1=O	1857639584	HUOIKTHIMUVCNG-FQEVSTJZSA-N	334.375	1.397	30	1	EDEF	
CSc1c(C(=O)Nc2ccc(Cl)cc2)c(N)n(N)c(=O)c1C#N	1858362	YGHOIJOCRSDKAU-UHFFFAOYSA-N	349.803	1.644	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356596871	UJSUKTDDQNETGI-FXRXJOCMSA-N	348.395	1.690	30	1	EDEF	
COc1cc(OC)c2c(c1OC)C(=O)C1=C(CO[C@](C)(O)C1)C2=O	2356851737	QJFGIAWXGDRTCJ-KRWDZBQOSA-N	334.324	1.517	30	1	EDEF	
C=C[C@@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(=O)[nH]c2ccccc12	238769576	CKTWUPKTWOKVDJ-PHRNICBLSA-N	326.396	1.573	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@H]2C(=O)C=C(C)[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	238741406	DCIRUFYVMCAGPO-PHTVPRKPSA-N	346.379	1.488	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21	238778575	CXDFJLQIPUJSIX-KFXBQEBSSA-N	348.395	1.593	30	1	EDEF	
C[C@@H]1N(CCO)C=CC(=O)[C@]12c1ccc(F)cc1C[C@@H]1CCCN12	963111780	RFKLTQLQQISJLB-IYJAJMOOSA-N	330.403	1.821	30	1	EDEF	
C=CCn1c2nc(-c3cc(OC)no3)nc-2c2n(c1=O)C[C@H](C)N2	169724901	LLZBIKBRWGKDAP-QMMMGPOBSA-N	328.332	1.208	30	1	EDEF	
CO[C@@H]1O[C@]2(OC)C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@@]2(O)[C@]1(C)O	2356641549	TXXCMIRGHOXDGD-ROVBQOCNSA-N	328.405	1.182	30	1	EDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](OC(C)=O)[C@](C)(O)C1)C2=O	2356692928	PRZYHPLIQBYLCZ-RDTXWAMCSA-N	346.335	1.553	30	1	EDEF	
CC[C@H](C)N(CCC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	95559895	AWKUOTDWYFOHIT-NSHDSACASA-N	330.406	1.380	30	1	EDEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1	13797713	KGEKBYNTOIYJHE-MRXNPFEDSA-N	346.408	1.449	30	1	EDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@H](C=O)[C@@]21O	2356422521	OJTNMBLUYNJSQI-YRSVUPBASA-N	340.416	1.730	30	1	EDEF	
O=C(C[C@H]1Sc2ccccc2N(CCC2OCCO2)C1=O)NO	29309127	BVLDZANUDHSBSW-GFCCVEGCSA-N	338.385	1.152	30	1	EDEF	
N=C(N)N/N=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	64549767	ICIGNBWLKWUJQY-VXLYETTFSA-N	341.396	1.695	30	1	EDEF	
CC(=O)OC[C@H](OC(C)=O)c1c[nH]c2c1C(=N)C(Cl)=C(N)C2=O	34007740	GMJAEOKRMYSQFR-QMMMGPOBSA-N	339.735	1.155	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@@]3(O)[C@H]1C5	195039692	HYVXNBHEYCFIRR-MVVOTESKSA-N	342.395	1.563	30	1	EDEF	
N#Cc1ccc(N2CCC[C@@H](NC(=O)C3=NC(=O)N=N3)C2)c(F)c1	618014147	INPNUKITZVRDSG-SNVBAGLBSA-N	328.307	1.767	30	1	EDEF	
Cc1nn(C)cc1[C@@]1(CC#N)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963033912	VNUUSDDYVKMXJP-DJJJIMSYSA-N	335.411	1.939	30	1	EDEF	
C=CCOC(=O)N1CCc2c(c(=O)oc3c(C=O)c(O)ccc23)C1	169347626	AJVORVVPJIMZHX-UHFFFAOYSA-N	329.308	1.992	30	1	EDEF	
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)Cc1ccccc1	27521812	KGEKBYNTOIYJHE-INIZCTEOSA-N	346.408	1.449	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=C(C(C)C)[C@H]2CO)[C@H]1O	2356600010	VSWGSHJMJQTIQH-OJUGVJDMSA-N	346.423	1.637	30	1	EDEF	
CN(C)S(=O)(=O)c1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2c1	587250037	RLWQWYOCUVKMGL-UHFFFAOYSA-N	341.396	1.934	30	1	EDEF	
C=C(C)[C@H]1CC(=O)[C@H]2[C@H]3O[C@]4(C)C[C@@H]5OC(=O)[C@@H]([C@@H]5[C@@H]4C3=O)[C@@H]2C1	141152360	PYPSGVNKYAOLQT-FFLDLQFJSA-N	330.380	1.692	30	1	EDEF	
O=C[C@H](c1cnccn1)[C@@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963231002	RMMBQLHFSUJWJY-UWWQBHOKSA-N	348.362	1.648	30	1	EDEF	
Cc1cc(C)[n+](CC(=O)OCc2ccc(S(N)(=O)=O)cc2)c(C)c1	13804449	VJBVEOMNZOGVRP-UHFFFAOYSA-N	349.432	1.290	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](OC)[C@H](C)OC3=O	1857612198	WPHIVUBMBWBSCK-SPHRHWQCSA-N	334.280	1.254	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]4O[C@H]5O[C@@]2(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]52[C@H]3CC[C@@H]14	100076984	ZKUQCTVJZQFAKY-DJZMOAFPSA-N	346.423	1.769	30	1	EDEF	biogenic,in-vitro
CC1(C)S[C@@H]([C@H](C=O)/N=C/N2CCCCCC2)N[C@@H]1C(=O)O	103538947	GIESTXBEHWEDNC-NZNZOCNXSA-N	327.450	1.353	30	1	EDEF	in-vitro
CC(=O)O[C@@H]1[C@H](C=C(C)C=CC2CC2)N2CC[C@@H]3O[C@@H]3[C@@H]2[C@@]1(C)O	2356503939	ZGFHSFDJAGCGDH-LOXVXLSQSA-N	333.428	1.806	30	1	EDEF	
N#Cc1nc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2nc1C#N	586913137	IPIQRMAODGIPAB-UHFFFAOYSA-N	346.350	1.898	30	1	EDEF	
Cn1c[n+](Cc2ccc(/C=N/NC3=NCCN3)cc2)c2ccccc21	5159527	MLMVNVWOAOOHPI-WSDLNYQXSA-N	333.419	1.397	30	1	EDEF	
NC(=O)c1cccc2c1O/C(=C\c1cccc(-c3nn[nH]n3)c1)C2=O	1857574441	PVFLDVIYCDNDDQ-JYRVWZFOSA-N	333.307	1.582	30	1	EDEF	
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](Oc2ccc(=O)[nH]n2)[C@@H]1O	3783952	FZOZPCFRJGWQBW-ZBFHGGJFSA-N	325.324	1.345	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@]12CO2	100949107	IEOAUKTZIFIZRB-UFVYCBRNSA-N	337.372	1.023	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)([C@@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104365908	ZGHAVKULRAPSKM-DJGLIGOESA-N	348.395	1.107	30	1	EDEF	in-man
C[C@@H]1C[C@@H]2O[C@@H]2C[C@@H](O)C=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356490622	PDABOOGSLAXXJV-RISJWIDFSA-N	348.351	1.233	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356604692	CXDFJLQIPUJSIX-IXDOHACOSA-N	348.395	1.593	30	1	EDEF	
NC(=O)c1ccc[n+](CCCCCC[n+]2ccc(/C=N/O)cc2)c1	28572739	YKNQYLFQZQXRKU-UHFFFAOYSA-P	328.416	1.429	30	1	EDEF	
C=CCN1C[C@@H]2[C@H](O)CC[C@H]1CN2Cc1ccc(OC)cc1OC	40411973	PPOMIEBKBJAFCD-CGTJXYLNSA-N	332.444	1.899	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@@H]3C2(C)C)C1=O	27212761	RCFUEHJOOWJAGN-UFBFGSQYSA-N	330.340	1.746	30	1	EDEF	
COc1ccc(CC(=O)C(=O)NCCS)cc1Br	39635978	LYEDWEWSTDGROR-UHFFFAOYSA-N	332.219	1.615	30	1	EDEF	
Cn1c(=O)ccc2cc(C(=O)NCCCCCCC(=O)NO)ccc21	299836021	FVXNWIVUIWQBNB-UHFFFAOYSA-N	345.399	1.724	30	1	EDEF	
CC[C@@H](S)[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217214	PGIQZYKPIZQFSM-PVTKRXDGSA-N	334.445	1.091	30	1	EDEF	
CCN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28125073	YUGOMFDAJWPELE-INIZCTEOSA-N	328.349	1.377	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]42CC[C@@H](O)[C@]1(C)C(=O)O2	2356783318	LFLLPNOJQRBWAP-OVAJULCQSA-N	330.380	1.746	30	1	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@@]23CCCC[C@@H]2[C@@]1(C#N)C(=O)N3	254079931	UXSIPYYTPPHKCY-VVWQDTPRSA-N	331.379	1.891	30	1	EDEF	
C=CCOC(=O)N1CCc2c(c(=O)oc3c(CO)c(O)ccc23)C1	169347627	FGFNZDKQPAEEPZ-UHFFFAOYSA-N	331.324	1.672	30	1	EDEF	
O=C1C=C[C@@H](O)[C@H]2[C@H]1CC[C@H]1C(=O)N(c3ccc(F)cc3F)C(=O)[C@H]21	8585757	GYJMVHAXNRRPRN-QKAHUKPJSA-N	347.317	1.596	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)OC[C@]32C(=O)C=CC(C)(C)[C@H]2C=O)[C@@H]1O	85508892	BMFZOUZYNDWIHO-UCHDYIHWSA-N	344.407	1.843	30	1	EDEF	biogenic,in-vitro
N[C@H]1Cc2c(c(C(F)(F)F)nn2Cc2ccccc2)N(O)C1=O	95604972	FCZFCNYOTZFYPU-VIFPVBQESA-N	326.278	1.556	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)/C=C\[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	238760282	RWWQWKJSBZYQNT-LQNSSMCQSA-N	348.395	1.878	30	1	EDEF	
COc1cc(C=O)cc(/C=N/c2ccc(S(N)(=O)=O)cc2)c1O	1661940	SVLYOGUNQVNAQA-CAOOACKPSA-N	334.353	1.611	30	1	EDEF	
COC12C[C@H]3C[C@H](CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2	40847960	ZSZKSPSDCGAOGK-XUJKWMDPSA-N	335.423	1.776	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@]23O[C@]4(C)C[C@H]5OC(=O)[C@H]([C@H]5[C@H]4C2=O)[C@H]3C1	84466490	DIIDNULUYBIJPD-GAJCSFFBSA-N	330.380	1.836	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@@H](O)[C@H]4C(C)(C)C[C@@H](O)C[C@]4(C)[C@H]2CC[C@H]1[C@H]3O	238742530	VQLSPQNMGDNEMF-WKDRKPDESA-N	336.472	1.859	30	1	EDEF	
N#Cc1nc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2nc1C#N	587174525	KDKLLEJYIVKBKD-NSHDSACASA-N	346.329	1.959	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	5412672	BUIOBTSUIYLOKG-JURZNGMHSA-N	348.395	1.831	30	1	EDEF	biogenic
CSc1ccc([C@@H]2[C@]3(C#N)C4(N=C(N)[C@@]23C#N)OCCO4)cc1	102977995	GHMAZSADYOAIQY-CFVMTHIKSA-N	326.381	1.597	30	1	EDEF	
Cc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(c2ccccc2)N=C1N	103070085	OTQDXMIUWJNDEV-RGEXLXHISA-N	338.327	1.990	30	3	EDEF	
C=C1OCC2=CCN3CC[C@@H](CC(=O)[C@@H](C(C)C)[C@](C)(O)[C@@]1(C)O)[C@@H]23	85541179	RXQLGDQKEYUJOR-IQOMPXODSA-N	349.471	1.894	30	1	EDEF	biogenic,in-vitro
C=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1O	255235328	MMQZPMWTIRWJLO-PUSIGMQMSA-N	343.467	1.610	30	1	EDEF	
CCOC(=O)CNc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	587223181	AIUFZZBUFQXUGW-UHFFFAOYSA-N	347.338	1.690	30	1	EDEF	
COCCOCn1c(Br)c(C#N)c2c(N)ncnc21	5853031	GTMDIARQESCPJE-UHFFFAOYSA-N	326.154	1.268	30	1	EDEF	
N#CCC(=O)N1CCC[C@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698975	RKCGLHBAEDOBNU-OAHLLOKOSA-N	346.341	1.688	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCN=C2NC#N)[C@@H]1O	3920108	MGLPCSJEBIGEFC-CABCVRRESA-N	325.372	1.264	30	1	EDEF	
N/C(=N/O)[C@@H]1c2cccc3c2N(CCNC3=O)[C@@H]1c1ccc(F)cc1	28456957	DNFYHIZELWDCHJ-HUUCEWRRSA-N	340.358	1.960	30	1	EDEF	
COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)O[C@@](C)(OC)C1	2356801153	RKJXIGHDGVEMDE-DLBZAZTESA-N	334.324	1.481	30	1	EDEF	
N#CCN1C(=O)N(Cc2cccc(F)c2)S(=O)(=O)n2cccc21	96938776	UJVRSJWGRJUHKZ-UHFFFAOYSA-N	334.332	1.686	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C(\C)OC2=O	169313402	FSAADCKCPUPCOH-FNUNHAAASA-N	334.324	1.169	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356392872	RLZCMPYLILLRSS-LTFPAQTLSA-N	346.379	1.956	30	1	EDEF	
COc1cc(OC)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)O[C@@](C)(OC)C1	2356801154	RKJXIGHDGVEMDE-IAGOWNOFSA-N	334.324	1.481	30	1	EDEF	
N#Cc1cccc(-n2cc(-c3ccc(S(N)(=O)=O)s3)nn2)c1	95920717	SUOSUWXLPRQCMG-UHFFFAOYSA-N	331.382	1.515	30	1	EDEF	in-vitro
Cc1c(C(N)=O)nc2n1CCOc1cc(F)c(C#CC(C)(C)O)cc1-2	205784604	RMWKEYACPCUTIM-UHFFFAOYSA-N	343.358	1.611	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356434367	OTRINJUJLXCDRB-JCEDBOLHSA-N	348.395	1.712	30	1	EDEF	
COC1=C(C)C(=O)C(=C(N)CCc2ccc(O)cc2)C(=O)[C@@]1(C)O	2356464334	GDGWAQASCRVSMR-GOSISDBHSA-N	331.368	1.361	30	1	EDEF	
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C#N)cc1)C(=O)O	40846668	JYIHSQOKHPXEQO-MFKMUULPSA-N	338.454	1.927	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccc(OC)cc2)c2n(c1=O)[C@H](C)CN2	82210717	YGEZKXRRQPWTKR-GFCCVEGCSA-N	342.399	1.803	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nc(N)ccc2=O)[C@]1(C)O	13825265	BRUYHEKGHOUZSM-WBVHZDCISA-N	326.356	1.209	30	1	EDEF	
N#CCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O	1857655246	QXDQXGMEDNHIKL-UHFFFAOYSA-N	340.360	1.654	30	1	EDEF	
COc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	66100049	FGJMZSIIZSDOSI-OAHLLOKOSA-N	339.399	1.099	30	1	EDEF	
C=CC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccccc1	198437781	RBWUPNXZJVLGSA-XQYZYSQISA-N	343.335	1.602	30	1	EDEF	
C=C[C@]12CN[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@@H]32	238762901	BBBLQIRPMRQGBX-QJICHLCESA-N	338.407	1.641	30	1	EDEF	
CC(=O)O[C@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=C(C)C3=O	13558546	CFCPZBDJIHMXQI-LBPRGKRZSA-N	342.351	1.667	30	1	EDEF	
C/C(NCCOc1ccccc1)=C1/C(=O)[C@@H]2CCCC(=O)N2C1=O	169310875	QNTILXYVHLQIPJ-AOHITCTBSA-N	328.368	1.419	30	1	EDEF	
CC(=O)NCc1cccc2c1OCCc1sc(N=C(N)N)nc1-2	26991580	YWUKVBDMUJGUHY-UHFFFAOYSA-N	331.401	1.286	30	1	EDEF	
COC(=O)C(C)=CC[C@@]12CCN(C)[C@@H]1N=C1C=C(OC)C(=O)C=C12	2356497866	BCPYMUNICRSYEX-ROUUACIJSA-N	330.384	1.638	30	1	EDEF	
c1ccc2c3c([nH]c2c1)CN[C@H](Cn1cc(COC[C@H]2CO2)nn1)C3	64750241	RKGZNTBWHGAORS-JSGCOSHPSA-N	339.399	1.389	30	1	EDEF	
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1S)C(=O)N1CCC[C@@H]1C(=O)O	261102861	GUCVFMVKCYXYNT-IRCOFANPSA-N	328.434	1.055	30	1	EDEF	
C#CCNCc1ccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@@H]2[C@@H]6[C@@H]4[C@@H]23)cc1	1857580606	SLBNGFUQKDAVKH-JTMMZTPDSA-N	332.447	1.982	30	1	EDEF	
O=C1C(OCc2ccc(Br)cc2)=C(O)O[C@@H]1[C@H](O)CO	100974134	DVRWAUJZRNXVJW-MWLCHTKSSA-N	345.145	1.014	30	1	EDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(F)cc1F	27307154	OHOXORNYWOXFKI-UHFFFAOYSA-N	329.351	1.502	30	1	EDEF	
C=C1[C@H](O)[C@@H]2O[C@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@]1(C)[C@H](O)[C@@H](O)[C@]32C	2356684125	MADWPRPBKSYFMB-ULCSZSJTSA-N	334.456	1.875	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	238765030	ZDLUERJVCJYBIT-IIRAHQKESA-N	348.439	1.247	30	1	EDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)[nH]1)C(C)C	40936440	RVQXLCKQBOXNQA-ZFWWWQNUSA-N	335.404	1.311	30	1	EDEF	
CC[C@H](C)[C@@]1(O)O[C@H]2C[C@H]3OC(=CC3=O)/C(C)=C\[C@H]3OC(=O)[C@@]1(C)[C@H]23	238780379	HWPGJJYBUBFFBD-WMRIJKSGSA-N	348.395	1.870	30	1	EDEF	
N#Cc1nc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2nc1C#N	587163216	ODKLXEHDMKOAIN-UHFFFAOYSA-N	335.302	1.807	30	1	EDEF	
CCCCCCCCCC/N=C1/SC[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)N12	1772634307	KZFUVJOWYFCJRT-DPPDCLLRSA-N	344.521	1.997	30	1	EDEF	
N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1C(=O)N1CCOCC1	200824037	CVZXURIUTYWVMV-UHFFFAOYSA-N	325.324	1.520	30	1	EDEF	
C=C1CC[C@H]2C(CO)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C=CC1=CCOC1=O	2356389507	XVAJNWMIEHRSHM-MJQMVNBJSA-N	348.439	1.740	30	1	EDEF	
O=C1Nn2c(nc3c(c2=O)CCCC3)/C1=N\Nc1cccc(Cl)c1	100570777	JHQIYLXGJPKKCX-DEDYPNTBSA-N	343.774	1.675	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356486182	IIACBSOUZZZZAE-IROSMYTOSA-N	348.395	1.432	30	1	EDEF	
COC1=C[C@]23CCN(C)[C@H](Cc4cc(O)c(OC)cc42)C3=CC1=O	39205842	FBCNBECEGOCMPI-AUUYWEPGSA-N	327.380	1.938	30	1	EDEF	
N[S@+](=O)(CC(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1	377846734	HSBAHSOAKORZMA-OWJWWREXSA-O	347.416	1.231	30	1	EDEF	
CC(=O)N[C@H](Cc1nc2nc(C#N)c(C#N)nc2[nH]1)c1ccc(C)cc1	587217768	ZIFLFBQKDUDKTN-CYBMUJFWSA-N	345.366	1.825	30	1	EDEF	
NS(=O)(=O)c1ccc(CC/N=C2/C(=O)Nc3ccccc32)cc1	1772587736	SKZLQDFIQFTGPQ-UHFFFAOYSA-N	329.381	1.318	30	1	EDEF	
CC(C)[C@H]1[C@@H](O)C(=O)C2=C3NC(=O)C4=C3[C@@](C)(CC[C@@H]4O)CC[C@@]21C	202804583	APKSCUXXPRKAAR-YZFACWNYSA-N	345.439	1.844	30	1	EDEF	
C=C1[C@@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@]2(C)C[C@@H](O)C[C@]14OC2=O	104354840	LFUHRHARIGPIGN-ZWPXQXLISA-N	330.380	1.746	30	1	EDEF	in-man
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@@H](O)C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826244	BKBYHSYZKIAJDA-DYVQAXGSSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
Cn1c[n+](Cc2ccc(/C=N/NC3=NCCCN3)cc2)c2ccccc21	26831372	LGOLAWOQQXFVSH-YDZHTSKRSA-N	347.446	1.787	30	1	EDEF	
OCCO/N=C/c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96170343	DFZRGYVIDNRPDG-KEBDBYFISA-N	349.354	1.161	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	230080345	FCBQTMYJAQBXSK-LTLHMEIESA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
COc1ccc(C#C[C@@H]2C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1	299812872	IARJQMBKVBUOMR-QRVBRYPASA-N	344.363	1.865	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C/C1=O)[C@H]4O	102807658	HCCZDBLWIXYZAQ-DPOPRUJFSA-N	346.379	1.466	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)c1	72104563	MVVLPZFFXTWXPH-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	1911578222	CFQNYMABKIHTOD-MHRDNBEJSA-N	346.423	1.181	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNC3CC3)[C@H]2F)C1=O	40776269	PQOMMALVHVKXBM-CABCVRRESA-N	336.338	1.624	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100782269	KGTGZKSZLCTQNX-NKHDUEHSSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
C=CC[C@@]12C=C(O)C(=O)[C@@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	197258778	MFZALPDMGKJEAT-MCBHXNCKSA-N	344.363	1.828	30	1	EDEF	
CCCc1cc(=O)n2[nH]c(=NCc3ccc(Cl)nc3)c(C#N)c2[nH]1	473249946	ZXFPEPIRUACBBY-UHFFFAOYSA-N	342.790	1.929	30	1	EDEF	
O=C(/C=C/c1ccc(S(=O)(=O)n2ccc3ccncc32)cc1)NO	169343727	YCDYZYZWYADRKO-ZZXKWVIFSA-N	343.364	1.792	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	8552074	KHSCYOFDKADJDJ-XDKXFUCDSA-N	346.379	1.058	30	1	EDEF	endogenous,in-man
CC(=O)N1CCN(c2nccc(Nc3ncc(C#N)s3)n2)CC1	28570677	KXGDFWCVWBJGLV-UHFFFAOYSA-N	329.389	1.217	30	1	EDEF	
COc1ccc(/C=N\N2CC(=O)N3[C@@H]4C=C[C@H](CC4)N3C2=O)cc1	102977774	NXVLKHNSUMCWHB-AHFBHCKLSA-N	326.356	1.611	30	1	EDEF	
O=C[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1	49783701	FBBDNWMDZMLEFA-GJZGRUSLSA-N	344.367	1.504	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800032	VSDJZJDZDIIVFU-WFKWCTOUSA-N	348.395	1.251	30	1	EDEF	in-man
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1	95898251	SEDZELNMUHOWSZ-KSZLIROESA-N	342.420	1.869	30	1	EDEF	
Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)O)nc21	13861460	UWDBBNIVTAVDGD-UHFFFAOYSA-N	325.347	1.874	30	1	EDEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-]	103147763	SPNNNKQDELYENP-UHFFFAOYSA-N	326.337	1.601	30	1	EDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCCCC[C@@H](CS)C(=O)N1	27302618	KVNNHDNMBPNJRB-XQQFMLRXSA-N	342.461	1.447	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O	38618703	PXLVZESUZUOWAJ-ADBMOUBXSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1OC	82064956	XLLYVGMWBHOAMN-ZDUSSCGKSA-N	333.388	1.488	30	1	EDEF	
C[C@@H](O)[C@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	195516251	LUUVKBNRGZNGPZ-XEPVAWRQSA-N	342.399	1.655	30	1	EDEF	
C=CC[N@+]1(C)CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	254132481	PCSQOABIHJXZMR-DDVIMMDMSA-O	342.415	1.446	30	1	EDEF	
COC(=O)[C@H](Cc1ccccc1)N[C@H](C#N)[C@@H](N)Cc1ccccc1	29306269	XSOHVINIGOBIOI-GBESFXJTSA-N	337.423	1.822	30	1	EDEF	
N#C[C@H]1CC[C@@H](O)C[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221167804	UGSKHTPSJYLBMM-KYOSRNDESA-N	325.372	1.951	30	1	EDEF	
CC(C)(NC(=O)Cc1csc(-c2ncc(C#N)cc2O)n1)C(=O)O	299834654	BUUJRGRVHGEKRK-UHFFFAOYSA-N	346.368	1.304	30	1	EDEF	
CC[C@@H](S)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217212	PGIQZYKPIZQFSM-OVZMXSCWSA-N	334.445	1.091	30	1	EDEF	
C#CC=CC[C@H](O)CCC=CC#CC#CCCCC#CC#C[C@H](O)CO	2356798883	SYVIGVQZDPWYFD-GOTSBHOMSA-N	348.442	1.800	30	1	EDEF	
C/C(=N/Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(C)o1	38202417	ZGGAVPDWYGMUCO-DHDCSXOGSA-N	338.345	1.980	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2)C1=O	43012499	VOOHSYRUBQGEKK-INIZCTEOSA-N	341.415	1.033	30	1	EDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2O[C@@](O)(C1)CC2=C	34021422	KDFUKFZXLJXCPI-SPCJURDBSA-N	346.379	1.956	30	1	EDEF	biogenic
Cc1ccc2c(c1)[C@]1(c3c(N)ccc4c3CCN1C4)[C@H](C=O)C(=O)O2	962958298	OBFKGLGGVVWHNV-FOIQADDNSA-N	334.375	1.927	30	1	EDEF	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(C)cc2)cn1C	169339317	HHUBAGKUYOSTBJ-SJLPKXTDSA-O	346.451	1.352	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(-c3ccccc3)nc2)C1	1857573858	XIAZMUAHIPFDTR-WTLQDBDKSA-N	339.399	1.377	30	1	EDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2ccc([N+](=O)[O-])cc2)C1=O	29545708	FYEYNWOAVPOZNU-UHFFFAOYSA-N	325.280	1.853	30	1	EDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	2356560670	ZUVKMJVHYBUAHI-OKZBNKHCSA-N	332.352	1.687	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2O	136550673	OFFWLZVJUHOBDO-SCRNVLGUSA-N	348.395	1.651	30	1	EDEF	
C=CCO[C@H]1C=C(C(=O)O)O[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	95556947	SOAGLUOAFAAPOO-JGGQBBKZSA-N	327.377	1.592	30	1	EDEF	
C=C1C[C@@H](OC(=O)/C(O)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	238767102	LLEISBHTKVIJHY-OGAYMVAHSA-N	346.379	1.973	30	1	EDEF	
C=CCNC(=O)[C@H](N(CC=C)C(=O)c1cccnc1)C(F)(F)F	28953083	IFRWMLCIKJJFLJ-LBPRGKRZSA-N	327.306	1.943	30	1	EDEF	
CCC[C@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O	15217878	AVCPRTNVVRPELB-DDBGAENHSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccccc2-n2cccc2)C1	1857562373	NFYMKZSGBZZOMS-GHRJMITJSA-N	326.400	1.711	30	1	EDEF	
C[C@H](S)C(=O)N[C@@H](CSCc1ccc(N(C)C)cc1)C(=O)O	1892784	DUGBMGNBJJXSSI-GWCFXTLKSA-N	342.486	1.874	30	1	EDEF	
O=C(NO)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1	28963545	SICOHPOOEVDKFF-UHFFFAOYSA-N	332.385	1.225	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C=C[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]12	2356494784	RWWQWKJSBZYQNT-RIIQHSRYSA-N	348.395	1.878	30	1	EDEF	
COC1=C(Br)[C@H]2O[C@]2(CC(N)=O)C=C1Br	2356802878	WMVNVZRAZRSMDQ-BDAKNGLRSA-N	338.983	1.545	30	1	EDEF	
O=C(/C=C/c1ccc2c(c1)nc(-c1ccccn1)n2CCCO)NO	147797476	IKNHRCJRYGVRLA-SOFGYWHQSA-N	338.367	1.999	30	1	EDEF	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H]1C[N+](=O)[O-]	587261579	CLKHEANUDGHULQ-WQAKAFBOSA-N	337.339	1.967	30	1	EDEF	
CC1=CC(=O)[C@@H]2[C@](O)(CC[C@]34O[C@@]23C(=O)c2cccc(O)c2C4=O)C1	2356716463	NEXBQCMCKLMADP-ZWQIFLOQSA-N	340.331	1.339	30	1	EDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@]2(O)C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	15054369	FURNAFANILBDGW-LTFPAQTLSA-N	348.395	1.448	30	1	EDEF	biogenic
C#CC(=O)N[C@@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911586481	KOPOYDUMMWHQPD-CYBMUJFWSA-N	338.411	1.602	30	1	EDEF	
C#CCNCc1ccc(CN[C@]23O[C@H]4[C@@H]5[C@H]6C[C@H]([C@@H]52)[C@H]2[C@H]3[C@H]4[C@H]62)cc1	1857580605	SLBNGFUQKDAVKH-IUJDWQABSA-N	332.447	1.982	30	1	EDEF	
CCC(=O)C=C[C@H](O)[C@@H](O)C=C[C@@H](O)CCCCCCCC(=O)O	2356329087	RWRZWXXOIGHLQX-ULQDDVLXSA-N	342.432	1.976	30	1	EDEF	
O=C1C=CC=C/C1=C1\C[C@@H](C(=O)Nc2ccc3c(c2)OCO3)ON1	104009033	UAXRCMLJQKAELE-JNSOCZORSA-N	326.308	1.597	30	3	EDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)CC)[C@@H]12	238737916	DJLNFYNRDOIZDJ-VZXBIQSZSA-N	336.384	1.665	30	1	EDEF	
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	146167480	KNZUCVGOSRJZOV-GKMJLBRVSA-N	330.384	1.179	30	1	EDEF	
CCCC#Cc1ccc([C@H]2[C@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1	95898148	COUPNDMEVDHIHS-ULQDDVLXSA-N	332.425	1.450	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@H]1[C@H]2O)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356383470	NVAKZXVVXNMSDA-GMBBVNINSA-N	346.423	1.454	30	1	EDEF	
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O	66100904	VLNBEPLPNPXOGE-CQSZACIVSA-N	345.353	1.369	30	1	EDEF	
CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2CC1	2356720601	DLXJJCZRGOSZAZ-UMGHXEBTSA-N	334.324	1.028	30	1	EDEF	
C=C(CCCC)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238756560	DIWAXMXFESMESC-UUAJXVIYSA-N	346.464	1.498	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C=C(C)[C@H]2CC(=O)[C@H](C)[C@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	238770571	HTVSBZVXKQZZQX-JQMOJQOVSA-N	346.379	1.346	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	238733886	HOHSTRYJPSAWAN-SEPAQLHTSA-N	348.395	1.568	30	1	EDEF	
CCCCCC=CC1=CC(=O)[C@H](O)[C@@](O)(CC=C(C)C(=O)O)[C@H]1O	2356323437	KUKDHFMUSAZTFT-XYJFISCASA-N	338.400	1.506	30	1	EDEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@H]2C[C@H]32)C1=O	101481488	YXFMASNVZMRTIE-OCRDWSCQSA-N	327.340	1.168	30	1	EDEF	
COc1ccc(-c2nc3sccn3c2/C=N/N=C(N)N)cc1OC	28475766	PPPAJISBGDBKHH-QGMBQPNBSA-N	344.400	1.687	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cncc([N+](=O)[O-])c3[nH]2)C1=O	587040109	ZWDBIXNJFIFVFX-VIFPVBQESA-N	333.329	1.659	30	1	EDEF	
CCOC(=O)C(/C=N/C(N)=N/c1nc2ccccc2o1)C(=O)OCC	169689123	CCRYGPCQRHTHCP-GIJQJNRQSA-N	346.343	1.587	30	1	EDEF	
C#CCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	27311919	VZCJAFHSOJLVOC-ARFHVFGLSA-N	346.383	1.366	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	2356416884	IVGBVLQEASLHGO-QGBKZLRJSA-N	336.384	1.666	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](COC(=O)CC)[C@]1(O)CCC(=O)[C@@]21C	28637163	VNEOIQPRCFAFBK-WJPHHUGGSA-N	336.384	1.548	30	1	EDEF	
C[C@@H]1C[C@@H]2O[C@@H]2C[C@H](O)C=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356490619	PDABOOGSLAXXJV-IPNIYZGQSA-N	348.351	1.233	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@@H](O)C(C)(C)[C@H]1CO)COC3=O	2356550065	BBTJIIHQEYXNCL-KEZLNOGUSA-N	348.439	1.861	30	1	EDEF	
CCCC[C@@H](/C=N/NS(=O)(=O)N(C)C)NC(=O)OC(C)(C)C	28570636	BJFRDRHGFCXAIX-IWQAVIMZSA-N	336.458	1.452	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454946	VEVVCHBAZIRPBB-MTVNJVDJSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
C=CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@H](C)CN2	82210730	FQQJNRAKHQVYGC-LLVKDONJSA-N	328.372	1.500	30	1	EDEF	
COCC(=O)N1[C@H](CO)[C@@H](c2ccc(-c3cccnc3)cc2)[C@@H]1C#N	95898170	NONDGOMIDWLUNU-SCTDSRPQSA-N	337.379	1.574	30	1	EDEF	
COc1cc(-c2nc(S)n3nnnc3c2C#N)cc(OC)c1OC	96932362	KUNJSPRPYQPHJQ-UHFFFAOYSA-N	344.356	1.372	30	1	EDEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3cccc([N+](=O)[O-])c3)nc2s1	5892915	JOCTUJYQWRSKIG-UBKPWBPPSA-N	343.372	1.887	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](OC)[C@@H](C)OC3=O	2356398592	WPHIVUBMBWBSCK-MQWCLQQTSA-N	334.280	1.254	30	1	EDEF	
CCCCCCCCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)O)[C@@H]1O	58592409	QTMRSPJHMPUVKD-IPYPFGDCSA-N	335.466	1.881	30	1	EDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(C#N)cc1	2356286671	KZUJRTUURXDRPK-VJANTYMQSA-N	336.391	1.874	30	1	EDEF	
O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO	26500270	IVTKCTFTVKYWIQ-WEVVVXLNSA-N	342.376	1.901	30	1	EDEF	
C=CCN1C(=O)N2C[C@H](C)N=C2c2[nH]c(-c3cc(C)n(C)n3)nc21	72107922	VSTYOTDZKSRBAO-VIFPVBQESA-N	325.376	1.695	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CCOCC1	82051914	KNKBZPCJEWBZMS-GJWPJNNNSA-N	335.444	1.846	30	1	EDEF	
C/C(=N\C[C@@H]1CCCO1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673489	KKNBYACIZSYDGN-HCZVKUGISA-N	343.383	1.940	30	1	EDEF	
NC(=O)c1cc(-c2cc(N)cc3[nH]ncc23)cc2c(C#CCO)n[nH]c12	103236220	GVMSIEMRNRMITA-UHFFFAOYSA-N	346.350	1.131	30	1	EDEF	
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC[C@@H]1CO1	29341011	UQNHXFUKDOKREV-NSHDSACASA-N	341.839	1.771	30	1	EDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1N2C	144840822	YCACAULGRVDENO-XRGAULLZSA-N	339.413	1.559	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2C1=CC(=O)[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356322698	ZHUFJGRQVHLFRM-MVNNTIQESA-N	346.379	1.641	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@H]2O	2356336946	UJPKXOZQNNGBRA-ABEUWOPDSA-N	346.423	1.325	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@@H]32	2356619246	YEIAHHGCPUIGOQ-VDWCWQFCSA-N	346.379	1.790	30	1	EDEF	
C=C(O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356695093	STQKFHDZSADKCG-KLOLGFOXSA-N	332.352	1.581	30	1	EDEF	
C=C(C)C(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C1	2356738038	SVMXSRCNQMBQQS-INJPQVFBSA-N	348.395	1.832	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@@]4(COC(=O)[C@@]3(C2)[C@@H]1O)C(=O)C=CC(C)(C)[C@@H]4C=O	2356765208	BMFZOUZYNDWIHO-VMPWAJQRSA-N	344.407	1.843	30	1	EDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@H]23)C1=NCc1ccco1	2356823716	GNZPLBRHNAKJPX-NUEKZKHPSA-N	343.427	1.595	30	1	EDEF	
O=[N+]([O-])c1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1	103225639	NVBLBIARMLXKKT-FRKPEAEDSA-N	327.329	1.814	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	103138366	NFDPBCCIANHJEH-CQSZACIVSA-N	328.299	1.597	30	1	EDEF	
CCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC)c1	29389552	CPQOAVVNIOSBCP-JTQLQIEISA-N	331.390	1.542	30	1	EDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(=O)[C@]3(C)CO3)C[C@H]12	2356607267	SLZZSZNKFRLTEG-LRSVGGCJSA-N	346.379	1.298	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)OC)[C@H]1[C@@]2(C)CC[C@H](O)[C@@]14OC2=O	2356620765	DWEUGBMJVVARSR-AFOODCORSA-N	344.407	1.835	30	1	EDEF	
COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@H](OC)[C@H]1O[C@@H]14)OCO2	2356415764	VXGWEUCZZKLWFB-JRCITHSLSA-N	331.368	1.436	30	1	EDEF	
CCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	100772336	LWZFANDGMFTDAV-LMSBXDPUSA-N	346.464	1.932	30	1	EDEF	endogenous,in-man
C=C1CC[C@H]2C[C@@H](O)C(=O)[C@@](O)(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C	2356795995	MROWTLPVSMEHFE-ZTENYAIWSA-N	336.428	1.700	30	1	EDEF	
COc1cc2c(cc1OC)[C@@]13CCN(C)[C@@](O)(C1)C(=O)C=C3C=C2	238746589	GMYQKJUSRFZHML-RBUKOAKNSA-N	327.380	1.892	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100829563	JLJLRLWOEMWYQK-HGXYVCLCSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
CN1C(=O)C(C(=O)C=CC=CC=CC=CC=CC(=O)O)=C(O)[C@@H]1CO	2356571939	JWMMRFJVCAEZOC-ZDUSSCGKSA-N	345.351	1.066	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257463125	KGTGZKSZLCTQNX-OUQOLSPNSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
Nc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890155	SCNBDFLKOZXQKZ-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@H]3C[C@H]4C[C@@H]3[C@H]3O[C@@H]43)nc2n(CCC)c1=O	5114733	OQCJPFYWFGUHIN-VSEIDBEKSA-N	344.415	1.597	30	1	EDEF	investigational
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C(C)C)cc1	13585960	KTMMYBDZBIJPLY-CQSZACIVSA-N	325.386	1.392	30	1	EDEF	
CCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1	169344606	QXLKQGMVXXPQKE-JYJNAYRXSA-N	326.441	1.242	30	1	EDEF	
Cc1cc(O)c2c(c1)O[C@@]1(C(=O)N3CCCC3)C(=CC=C[C@H]1O)C2=O	26578835	IWTIJJMYNGHUOB-BEFAXECRSA-N	341.363	1.494	30	1	EDEF	
C=C(C)C(=O)OCC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2C1	2356738036	SVMXSRCNQMBQQS-DBDOFBCQSA-N	348.395	1.832	30	1	EDEF	
C#C/C=C\CCC[C@H](O)/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO	39093885	LJVSFZWRHGCGBU-MXRMOADHSA-N	348.442	1.800	30	1	EDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]ccc2c1=O	84602737	IKBHLSXOWMBCEJ-OAHLLOKOSA-N	348.410	1.572	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@H](CO)[C@H](CC[C@@H]12)C3	238730950	KWNGMNJFOYIPHB-VBBBUPHZSA-N	336.472	1.860	30	1	EDEF	
Cc1sc2c(c1C)CCN[C@@]21COC(CN2CCOCC2)=CC1=O	963011407	PVJDCVCVVLDLJD-GOSISDBHSA-N	348.468	1.521	30	1	EDEF	
CC(C)(S)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26716527	KNLFTWXLSQFHIO-RYUDHWBXSA-N	348.424	1.168	30	1	EDEF	
CN1[C@H]([C@@H]2CSC(=C3C=CC=CC3=O)N2)SC[C@]1(C)C(=O)O	2356704099	HIKAKPGMRFRQTC-VZJVUDMVSA-N	338.454	1.446	30	1	EDEF	
CC(C)C[C@H](NC(=O)OCc1ccc(CO)cc1)C(=O)NCC#N	82065186	WTBKKABGTBTBLD-HNNXBMFYSA-N	333.388	1.460	30	1	EDEF	
C=C(C)C(=O)OC/C1=C\CC[C@]2(C)O[C@@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	238752928	SVMXSRCNQMBQQS-ZFKWTBDDSA-N	348.395	1.832	30	1	EDEF	
COC1=CC=C/C(=C\NN2CCN(Cc3ccccc3)CC2)C1=O	13126797	OKDAXRNLNBSNEN-SAPNQHFASA-N	325.412	1.862	30	3	EDEF	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C	209056658	AMCLGYFUNCFYNN-GRDNDAEWSA-N	328.416	1.395	30	1	EDEF	
COc1cccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)c1	1857759628	AVFSRMCMMQIRAL-UHFFFAOYSA-N	344.367	1.901	30	1	EDEF	
CC1=CC(=O)[C@@H]2[C@](O)(CC[C@]34O[C@]23C(=O)c2cccc(O)c2C4=O)C1	2356716461	NEXBQCMCKLMADP-FDPIWHGQSA-N	340.331	1.339	30	1	EDEF	
C=CCN1C(=O)N2C[C@@H](C)N=C2c2[nH]c(-c3cc(C)nn3C)nc21	72109124	OEFLPWOTNGXQME-SNVBAGLBSA-N	325.376	1.695	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897586	YNWIYNATIPUZCY-GVDBMIGSSA-N	346.383	1.867	30	1	EDEF	
COc1ccc(C#Cc2ccsc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857752021	STSPELZEUSDWCI-TVFCKZIOSA-N	346.404	1.311	30	1	EDEF	
Cc1c(N2[C@@H](C)[C@@H]3[C@@H](O)CCN3[C@H]2NC#N)ccc(C#N)c1Cl	58539581	NLFMMAXQPRCHGC-SQWYCQTGSA-N	331.807	1.518	30	1	EDEF	
C[C@@H]1C[C@@H]2C[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C2C1=O)OC4=O	2356539632	VCISIVPOGXNIMU-BUCHIQEDSA-N	330.380	1.740	30	1	EDEF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3[C@H]3O[C@]132	82052941	UVBXCDUMHJEYSC-HADZINARSA-N	348.487	1.759	30	1	EDEF	
C=C(C)[C@@H](O)CC1=C(OC)C(=O)c2cc(OC)c(O)c(O)c2C1=O	45496264	FFUSOBBHWWRXGL-JTQLQIEISA-N	334.324	1.713	30	1	EDEF	
N#C[C@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1Cc2ccccc2C1	56834425	IHHYZDAZOXJYIO-CVEARBPZSA-N	326.400	1.151	30	1	EDEF	
C#CCN1CCN(CC(=O)[C@@](O)(c2ccccc2)C2CCC2)CC1	22940331	YLYJYMWKFRHAED-HXUWFJFHSA-N	326.440	1.494	30	1	EDEF	
C=C1OC(=O)[C@]2([C@@H]1O)[C@H](O)[C@@H](O)C=C[C@H]2C=C[C@H](C)C[C@H](C)CC	2356532041	FCZKZHGNJNETSF-ASKUPDSBSA-N	336.428	1.941	30	1	EDEF	
CCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	43693240	LVDMXSDQQPWXIC-TZMCWYRMSA-N	330.377	1.371	30	1	EDEF	
O=C(/C=C/C(=O)c1c(O)cc(O)cc1O)c1c(O)cc(O)cc1O	40933509	ATHSSNROUSMSLN-OWOJBTEDSA-N	332.264	1.542	30	1	EDEF	
N#Cc1c(-c2ccco2)nc(SC[C@@H]2CO2)nc1N1CCOCC1	96910358	WKOQQWIFISOKON-NSHDSACASA-N	344.396	1.936	30	1	EDEF	
C=C(C)[C@H]1CC(=O)CC2=C(C1)[C@H]1C(=O)O[C@H]3C[C@@](C)(O)[C@@H](C2=O)[C@H]31	238743130	IIISAONBGZMBOM-SAPVRNSLSA-N	330.380	1.740	30	1	EDEF	
CN1[C@@H](C(=O)NCC2CC2)C[C@H]2CN(Cc3cccc(C#N)c3)C[C@@H]21	299843657	VYYHGACCAGSUML-OTWHNJEPSA-N	338.455	1.589	30	1	EDEF	
CN(Cc1nc2ccc(C#N)cc2[nH]1)S(=O)(=O)c1cccnc1	586929052	QEHABOFTHBSWLE-UHFFFAOYSA-N	327.369	1.650	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	15200264	LOILTCBRRAVDAF-GBWCKIFGSA-N	348.395	1.870	30	1	EDEF	
CCOC(=O)N1CCN(S(=O)(=O)[C@H]2O[C@H]2c2ccccc2)CC1	26376440	JTSMNJOLVHIKPT-UONOGXRCSA-N	340.401	1.188	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@H]([C@@H](O)C[C@H]12)[C@H](OC(=O)C(C)=CC)C[C@@H]1O[C@@]13C	2356426520	CRZKNXZRUVOWKC-NPTVPTJVSA-N	348.395	1.520	30	1	EDEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1C[C@@H]1CCCN1	71330028	PXHZRVIAUMSEMO-NLJQMMIASA-N	343.412	1.026	30	1	EDEF	
C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](NCC1CC1)C4	45386501	MSLUZRRNVVBCEO-XFWGSAIBSA-N	341.407	1.595	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	257498717	NYKKBHKMCOFCSE-DTDXVENISA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587041119	DAMLVIIBSQQRPZ-SNVBAGLBSA-N	341.400	1.716	30	1	EDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1CO	587888355	JPNNUGCEILTLSE-UHFFFAOYSA-N	338.194	1.919	30	1	EDEF	
C#CCn1c(=O)[nH]c2nc(-c3ccc(Br)cc3)[nH]c2c1=O	13472991	MZKFWENNHZOFBS-UHFFFAOYSA-N	345.156	1.476	30	1	EDEF	
C=CC[C@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]21	26500882	SVIKDWFCKHXZPU-PMPSAXMXSA-N	328.368	1.957	30	1	EDEF	
CC(=O)O[C@@H]1c2occ(C)c2[C@@H]2OC(=O)[C@@]3(CC[C@H]4O[C@]14C)O[C@@H]23	85693720	KYKVYJIXFWNHTF-XHGKESRTSA-N	334.324	1.879	30	1	EDEF	
COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]14)OCO2	238743696	VXGWEUCZZKLWFB-MNBKVWIYSA-N	331.368	1.436	30	1	EDEF	
CCCC#Cc1ccc([C@@H]2[C@@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1	95898151	COUPNDMEVDHIHS-IXDOHACOSA-N	332.425	1.450	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@@H]1C[C@H]3O[C@@H]2O	238764877	IMCRQBUQWXZEDV-LETFQPTPSA-N	348.439	1.403	30	1	EDEF	
COC1=C(NS(=O)(=O)c2cccs2)C(=O)c2ccccc2C1=O	169304603	XCNRCLNXZWFZKT-UHFFFAOYSA-N	349.389	1.964	30	1	EDEF	
COc1ccc(C#C[C@@H]2C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O2)cc1	169366325	IARJQMBKVBUOMR-GUDVDZBRSA-N	344.363	1.865	30	1	EDEF	
O=C(NO)c1cc(F)c(Cn2nnc(-c3ccccn3)n2)c(F)c1	1857542192	VDJRUEPOHNBXBZ-UHFFFAOYSA-N	332.270	1.181	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]42CCC[C@@]1(C)C(=O)O2	100774727	APBPHWLOGNJBLH-GAXPUHIYSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
O=C1C2=N[C@@H]3C[C@@]45C[C@@H](C(=O)C=C4S3)N3CCc4c[nH]c1c4C3=C25	34646541	XPQKXHQWGMXAQU-XYVASLDOSA-N	335.388	1.923	30	1	EDEF	
CC(=O)OC[C@@H](OC(C)=O)c1c[nH]c2c1C(=N)C(Cl)=C(N)C2=O	34007741	GMJAEOKRMYSQFR-MRVPVSSYSA-N	339.735	1.155	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C(F)=C/OC2=O	49020161	IMOBDMOEKOBTBM-CONFRVSISA-N	338.287	1.076	30	1	EDEF	
CNc1nc(Nc2cc(F)c(C(=O)N(C)C)cc2OC)ncc1C#N	148097509	HDGNCKGHCCGLTF-UHFFFAOYSA-N	344.350	1.983	30	1	EDEF	
Cn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)ccc1=O	3799773	HBCJUMVRWILLJG-AEFFLSMTSA-N	340.383	1.727	30	1	EDEF	
COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)=CC1=O	59778132	KFCYIBRFUHBOJZ-AWEZNQCLSA-N	330.292	1.343	30	1	EDEF	
C=CCn1c(=O)c2[nH]c(-c3ccc(Cl)cc3N)nc2n(C)c1=O	26016459	USCYHRLWVIVKKT-UHFFFAOYSA-N	331.763	1.512	30	1	EDEF	
CCCC[C@H](O)C#C[C@@H](O)[C@H](O)[C@H](O)CCCCCCCC(=O)O	138633604	DTCUTCQYZMBUDK-BVIKNXMNSA-N	344.448	1.439	30	1	EDEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)CNc2ccccc2)CC1	13729209	LGHJIWYJJJEPSQ-GOSISDBHSA-N	335.411	1.903	30	1	EDEF	
Cn1c(C2=C(N)N(Cc3ccccc3)CC2=O)[n+](C)c2ccccc21	3444638	WQPDOOWOZZHBDR-UHFFFAOYSA-O	333.415	1.715	30	3	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](O)C[C@@]21C	2356429230	OMORBYPKHRIIQY-QLUDMTMOSA-N	348.395	1.282	30	1	EDEF	
C[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C=C(F)C1=O	48998434	HNJXFNLVLBSSLN-QMTHXVAHSA-N	343.314	1.835	30	1	EDEF	
Cc1nc2n(c(=O)c1C(N)=O)[C@H](C)CC/C2=N\Nc1ccccc1	40465816	GRBZOZQWZZDICK-BAXGVUQRSA-N	325.372	1.822	30	1	EDEF	
CN1C(=O)C=C(N2CCC[C@@H](N)C2)[C@@H](Cc2ccccc2C#N)C1=O	100065299	OVBSAAXSQVSRDA-HZPDHXFCSA-N	338.411	1.023	30	1	EDEF	
O=C(CC/C(=N\O)c1ccccn1)N[C@@H](Cc1ccccc1)C(=O)O	27651406	BZWSSPWCZJICGA-WASCAKKMSA-N	341.367	1.852	30	1	EDEF	
COC[C@@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)[N+]2(C)C)c1ccc(O)cc1	2356305049	MXJPWZNZZJRGND-OBRKIGFESA-O	348.419	1.422	30	1	EDEF	
C=C1[C@H]2C[C@H](O)C(C)(C)[C@]2(O)[C@@H](O)C[C@@]23C[C@H](CO)[C@@H](CC[C@@H]12)C3	2356523951	KWNGMNJFOYIPHB-PWLOBRFRSA-N	336.472	1.860	30	1	EDEF	
O=C(O)C1=CC(=CC=NCCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1	2356553138	PDKFHZWVCCZUIF-CYBMUJFWSA-N	346.339	1.053	30	1	EDEF	
CC1=CC(=O)[C@@H]2[C@](O)(CC[C@@]34O[C@@]23C(=O)c2cccc(O)c2C4=O)C1	2356716462	NEXBQCMCKLMADP-GRGSLBFTSA-N	340.331	1.339	30	1	EDEF	
C[C@@](CCc1cc(-c2ccccc2)n[nH]1)(C(=O)NO)S(C)(=O)=O	95556013	HIQCKZQCRKKTHS-OAHLLOKOSA-N	337.401	1.318	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]2(C)C[C@@H](O)C[C@@]14OC2=O	257472135	LFUHRHARIGPIGN-IFCBATEMSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
C[C@@H](CCCCC(=O)NO)Nc1c(Nc2ccccc2)c(=O)c1=O	1857767207	WIUZYALIHRMPJJ-NSHDSACASA-N	331.372	1.892	30	1	EDEF	
C[C@H](O)C[C@@H]1O[C@@H]1C[C@@H](O)C=Cc1cc2cc(O)cc(O)c2c(=O)o1	2356465544	YJWRSMDKBNPFHP-PVYXACFKSA-N	348.351	1.507	30	1	EDEF	
COC1=CC(=O)c2c(c(O)c3c4c(cc(=O)oc24)O[C@H](C)C3)C1=O	14827826	JMMRESLYFSCKQJ-ZCFIWIBFSA-N	328.276	1.731	30	1	EDEF	biogenic
CC(C)C[C@H](NC(=O)c1ccc(-n2ccnc2)nc1)C(=O)NCC#N	82061207	PHMFVHULHHJFAI-AWEZNQCLSA-N	340.387	1.052	30	1	EDEF	
N#Cc1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2cc1C(F)(F)F	587260205	SWQHCTIDHQATJR-VIFPVBQESA-N	340.309	1.902	30	1	EDEF	
CC[C@H](S)[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217210	PGIQZYKPIZQFSM-CENBSLRLSA-N	334.445	1.091	30	1	EDEF	
C[C@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c(C3CC3)n2C)C1=O	26397769	OCDRQNHGQZEMSZ-RQJNJCINSA-N	329.356	1.465	30	1	EDEF	
N#Cc1nc2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2nc1C#N	586925250	XWMABPNNJQSTFC-VOTSOKGWSA-N	336.336	1.541	30	1	EDEF	
CS(=O)(=O)Nc1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1	1772652765	PASZHMUXXHIBCC-UHFFFAOYSA-N	328.357	1.450	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)NC[C@H](O)/C=C/c2ccccc2)cc1	1857753112	LCDCQIWQVICUBV-YXMGTMDOSA-N	328.393	1.911	30	1	EDEF	
COc1cc(OC)cc(-c2nc3sccn3c2/C=N/N=C(N)N)c1	29133536	DMYFHIYPOAWXPZ-QGMBQPNBSA-N	344.400	1.687	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]42CC[C@@H](O)[C@]1(C)C(=O)O2	2356783316	LFLLPNOJQRBWAP-GNRHHIQSSA-N	330.380	1.746	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	95871522	GPCXUSSJOICDSP-HBFSDRIKSA-N	340.423	1.212	30	1	EDEF	
C[C@H]1CCC(=NNc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	253634641	IBDYEIHUMWLPHD-JTQLQIEISA-N	327.344	1.533	30	1	EDEF	
C=C1[C@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]2(C)CCC[C@@]14OC2=O	257378942	APBPHWLOGNJBLH-ZTUHZFRVSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104371517	UPCTWJNMQCQZPT-YDVOGJOCSA-N	346.379	1.029	30	1	EDEF	in-man
Cc1ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1	586928725	IAUAPOKTALKFCE-UHFFFAOYSA-N	341.396	1.959	30	1	EDEF	
O=C1C=CN(CCCN2CCOCC2)C(=O)[C@H]1Cc1ccc(F)cc1	957654764	KQQVTFXOMIDIKB-KRWDZBQOSA-N	346.402	1.632	30	1	EDEF	
C=CCN(C)c1nc(I)nc2c1ncn2C	13834626	ASHNQGPAOFGMPH-UHFFFAOYSA-N	329.145	1.590	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\OC2=O	169338884	CRITYIVQSBBCLE-IYRMGOOASA-N	334.324	1.169	30	1	EDEF	
COC(=O)CC[C@H](NC(=S)N/N=C/c1cccs1)C(=O)OC	6379269	JLANBHZGUSADRO-CEITULEQSA-N	343.430	1.041	30	1	EDEF	
N#Cc1cccc(-n2cc(NC(=O)[C@@]3(F)CCCN(C#N)C3)nn2)c1	1857556577	NXIXHDVRCMUPTE-MRXNPFEDSA-N	339.334	1.363	30	1	EDEF	
O=C(N[C@H]1CCc2ccc(C(=O)NO)cc2C1)OCc1cccnc1	113889429	SDNNPNSOLGDLAI-INIZCTEOSA-N	341.367	1.984	30	1	EDEF	
C/N=C(/NC#N)NCCCCn1nc(-c2ccccc2)c(C)cc1=O	27213187	FTLJYLQUIYHALR-UHFFFAOYSA-N	338.415	1.645	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356549555	GMPAIJGBZPIKAZ-DMRKSPOLSA-N	348.395	1.590	30	1	EDEF	
CCO[P@@](=O)(c1ccc(OC)cc1)N1CCC[C@H]1C(=O)NO	299805897	MDDQQIMYYBMNMU-XMHCIUCPSA-N	328.305	1.520	30	1	EDEF	
CC(C)[C@H]1C(=O)n2ncc(C#N)c2N=C1c1cnn(CCN(C)C)c1	584905046	IHWTUDNGWXTJCT-CQSZACIVSA-N	339.403	1.560	30	1	EDEF	in-vitro
C=CCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1C(F)(F)F	13474917	IRJRUPACTDBKDZ-JTQLQIEISA-N	330.262	1.921	30	1	EDEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	13687367	LNZXFOJVAULXCD-LIFIKPQISA-N	328.416	1.066	30	1	EDEF	
C[C@@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362760	MVPDATBKVYTOSO-PHEKWQANSA-N	348.374	1.255	30	1	EDEF	
C=C1C(=O)O[C@]23C=C(C)C(=O)C=C2[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]13	2356525172	VFGYNAKTBUVRDH-LLBUTXAOSA-N	346.379	1.632	30	1	EDEF	
N#Cc1cc2nc(CCOCCOCCN)[nH]c2cc1C(F)(F)F	587246811	XDNUQUPVTHBNJU-UHFFFAOYSA-N	342.321	1.988	30	1	EDEF	
CCS(=O)(=O)NCCCc1nc2cc(C#N)cc(Cl)c2[nH]1	586942840	PWQQSAFHRIUTTJ-UHFFFAOYSA-N	326.809	1.960	30	1	EDEF	
O=C1C(Cl)=C(N2CCSCC2)C(=O)c2c(O)ccc(O)c21	5498625	MXUQEKATIIOLDW-UHFFFAOYSA-N	325.773	1.976	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356319379	CFYSKMXAQIWPNE-DVFLQBPTSA-N	346.379	1.785	30	1	EDEF	
C=C1[C@H](O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778357	RLZBXKKKLIYURW-RRCGLOHTSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CC1=C(CSC[C@H](N)C(=O)O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	27106788	KVZBRQWOVOQJAD-GUYCJALGSA-N	349.452	1.818	30	1	EDEF	
CCN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28125067	YUGOMFDAJWPELE-MRXNPFEDSA-N	328.349	1.377	30	1	EDEF	
C=C1[C@H]2C=CC(=O)[C@@](C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)(O)[C@@H]34)(C2)[C@@H]1O	2356491164	DTCAYZSGTFVMFV-YMMCKQBUSA-N	346.423	1.922	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	238753481	ZWBCHKNHAZXPCM-WGBRWWKFSA-N	346.379	1.956	30	1	EDEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CC3)[C@H]2C#N)cc1	95896231	IKPCDPKSVRBSKN-IPMKNSEASA-N	337.423	1.189	30	1	EDEF	
N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	101969584	WMBANUHURZVMMK-UHFFFAOYSA-N	332.222	1.102	30	1	EDEF	
N=[S@](=O)(O)c1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1	1911578924	ARXPOIQGGFKKRC-UHFFFAOYSA-N	344.348	1.988	30	1	EDEF	
CC(/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1)=C\[C@@H](C)CCO	229758149	AROQRNPRGIWLRE-YJMGSWLMSA-N	332.396	1.926	30	1	EDEF	
N#C[C@@H]1CCS[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12	49785442	TVTDTLCIQJKNCW-MJBXVCDLSA-N	331.397	1.869	30	1	EDEF	
Cc1ccc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NO)cc1	96269514	IPMDBSXRNDMRFJ-INIZCTEOSA-N	328.368	1.607	30	1	EDEF	
C=CCNC(=O)[C@@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1	12278525	VDOWJWMJIALDHI-JTQLQIEISA-N	333.413	1.929	30	1	EDEF	
C=CCNC(=O)[C@H]1CC(=O)c2sc(NC(=O)C3CCC3)nc2C1	12278527	VDOWJWMJIALDHI-SNVBAGLBSA-N	333.413	1.929	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@@H]2[C@H]3C(=O)O	100778257	FCBQTMYJAQBXSK-VIJSRRTDSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
C[N+]1(C)C[C@H](OC(=O)c2cc(Br)c[nH]2)C[C@@H]1C(=O)O	28870101	STWZXBZABSCBFO-PSASIEDQSA-O	332.174	1.236	30	1	EDEF	
N#Cc1cccc(NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F)c1	29407198	IMQPYOMJWSIFGN-VIFPVBQESA-N	329.234	1.019	30	1	EDEF	
O=C(Cn1c[n+](CC(=O)c2ccccc2O)cn1)c1ccccc1O	29129592	MHOZAEBTQSLAFB-UHFFFAOYSA-O	338.343	1.348	30	1	EDEF	
C=C[C@@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@H]3O	96086188	MVMWQCAWLKAOFA-MXYBICSBSA-N	336.428	1.246	30	1	EDEF	
COc1cc(CC#Cc2c(C)nc(N)nc2N)cc(OC)c1OC	14968127	WJIMEKODTQDGFJ-UHFFFAOYSA-N	328.372	1.569	30	1	EDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)cc(=O)n2nccc12	1857644760	BWTATXMKBCLKID-MRXNPFEDSA-N	348.410	1.343	30	1	EDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](CC(C)=CC(=O)[C@@H](O)CC(=O)C1)[C@H]2O	2356339165	GXIMRISCJWUCIN-IEGACIPQSA-N	348.395	1.411	30	1	EDEF	
CO[C@]1(C#CC(O)(c2cccnc2)c2cccnc2)CN2CCC1CC2	28563987	KXTCGQZDSVQUGY-HXUWFJFHSA-N	349.434	1.827	30	1	EDEF	
CC[C@@]12CC[C@]3(O)Nc4ccccc4[C@]3(O)CCN(C[C@@H]3O[C@@H]31)C2	2356412549	TVEDINZKQYEUEL-LTFXXXRZSA-N	330.428	1.652	30	1	EDEF	
CC1=C[C@H](C)[C@H](O)C2=CC(=O)C=C(NC(=O)[C@@H](C)C(=O)[C@H](C)C1)C2=O	2356700215	CQCLRTCGJBZPOH-QLQJRFMMSA-N	345.395	1.253	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238773807	UJSUKTDDQNETGI-KQKRUDOESA-N	348.395	1.690	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](CO)NC1=O	299854744	ALXJKUQKWHRWQQ-GJZGRUSLSA-N	341.411	1.150	30	1	EDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(=O)[nH]1	587889910	FLMNFPBFNMSVQQ-UHFFFAOYSA-N	336.178	1.787	30	1	EDEF	
C=CC(C)(C)[C@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N[C@@H](C)C(=O)N12	2356323494	LNQGVLLVNIPEPY-CMRDVUMFSA-N	341.411	1.327	30	1	EDEF	
C[C@H]1CC(=O)[C@@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	38928889	HRKDTQUJICJRIH-VILSBMQHSA-N	340.331	1.099	30	1	EDEF	in-vitro
C=CCSC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82064864	DYQJJOCPWYMIKW-AWEZNQCLSA-N	333.413	1.840	30	1	EDEF	
O=C(/C=C/c1ccc(O)cc1)[C@]1(CCN2CCOCC2)CCOC1=O	299823830	AZIBKTMTRZNFQC-NAASZUNDSA-N	345.395	1.630	30	1	EDEF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/N1CCOCC1	13556741	IXVOERMHLPAIBO-MHWRWJLKSA-N	331.332	1.461	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)[C@@]3(C)CO3)[C@@H]12	15059193	HODJPTNZOVIAHD-GLDRMCNESA-N	348.395	1.834	30	1	EDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc([S@](C)=O)cc1	169330241	XTOGFGQDZBWWDU-CZDCGCCGSA-N	326.462	1.914	30	1	EDEF	
N#CCC(=O)N1CCC(F)(F)[C@]12CCN(c1ncnc3[nH]ccc13)C2	169699001	DRWRGPNWZNWIIF-OAHLLOKOSA-N	346.341	1.688	30	1	EDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@@H](C=O)[C@]21O	2356422519	OJTNMBLUYNJSQI-LDVHKOFGSA-N	340.416	1.730	30	1	EDEF	
C=C1C[C@H](OC(=O)C(O)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12	2356379906	LLEISBHTKVIJHY-LMLQULGWSA-N	346.379	1.973	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@@]12CO2	27656527	IEOAUKTZIFIZRB-QVTAGPSHSA-N	337.372	1.023	30	1	EDEF	
O=c1c2cc(/C=N/NC3=NCCN3)ccc2oc2cc(O)cc(O)c12	40431259	RTBKUITURLYQJJ-DNTJNYDQSA-N	338.323	1.240	30	1	EDEF	
C[C@@]12CCC=C(CO)CC[C@@H]3/C(=C\c4ncc[nH]4)C(=O)O[C@@H]3[C@@H]1O2	1857555622	RHFHUQDAYDLLLU-IRAMFNHBSA-N	330.384	1.985	30	1	EDEF	
CN(C)c1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1	72126866	ILNFOPHYUVTTRQ-UHFFFAOYSA-N	341.331	1.455	30	1	EDEF	
C=CCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@H](C)CN2	82210758	CYRMHBNYZJNVDI-GFCCVEGCSA-N	342.399	1.803	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C(O)=C(/C=C/C=C/C(C)=O)C2=O	85936266	WMMKNWNNIQPPJX-GGWOSOGESA-N	330.292	1.999	30	1	EDEF	
CCCCCCC/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12	238786333	UPQMGPGUBWPRQV-ZGHCVQBBSA-N	349.427	1.772	30	1	EDEF	
C[C@@]12CC[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(C#N)n4nccc34)C(=O)[C@H]12	29126789	DJOQHRLILDBUSE-MHGIMSBQSA-N	336.351	1.653	30	1	EDEF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@]23C(=O)C=C(C)[C@]3(C)[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356500340	UQVLTSKOVMGPEN-RVNIUIIESA-N	334.368	1.563	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N\CCc2ccc(O)c(O)c2)C[C@H](C(=O)O)N1	30726474	PDKFHZWVCCZUIF-UAIVFSGISA-N	346.339	1.053	30	1	EDEF	biogenic,in-vitro
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@H]4[C@H](O)C[C@@]3([C@H]1O)[C@@H]2O	238759097	VQLSPQNMGDNEMF-DAVJTFGMSA-N	336.472	1.859	30	1	EDEF	
N#Cc1ccc(/N=c2\c(O)c(O)\c2=N/[C@H](CO)c2ccccc2)cc1	13806465	IXYUTFZQOLQHRA-YMGVGKIJSA-N	333.347	1.712	30	1	EDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NC1CCN(Cc2ccccc2)CC1	35276010	FQFQCZSPMLAYEP-QGZVFWFLSA-N	347.459	1.935	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](CC[C@@H]4[C@@](C)(CO)C[C@@H](O)C[C@]43C)([C@H]1O)[C@@H]2O	29042271	CUGVUJOOXAEVRT-BASOQKIWSA-N	336.472	1.860	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	2356734664	IMCRQBUQWXZEDV-LMNUTKCISA-N	348.439	1.403	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC(=O)[C@@](C)([C@H](O)[C@H](O)C1)[C@@H]2[C@@H]3C(=O)O	2356765532	YJIQJJBRDGOEGA-CBVSWMKLSA-N	346.423	1.771	30	1	EDEF	
CN(C)Cc1cccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)c1	1772615498	GEEVHGLLQLFWDM-VOTSOKGWSA-N	349.412	1.305	30	1	EDEF	
NS(=O)(=O)c1ccc(N/C(S)=N\CCc2ccccn2)cc1	5741313	XGIMZLXUZVHTQU-UHFFFAOYSA-N	336.442	1.669	30	1	EDEF	
O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N\Nc1cccc(Cl)c1	13116665	CLBYWVGOVKLLAU-XDHOZWIPSA-N	329.747	1.285	30	1	EDEF	
NC(N)=N/N=C/c1c(-c2ccc([N+](=O)[O-])cc2)nc2sccn12	13219899	NNZTXWZRQCPOLY-FRKPEAEDSA-N	329.345	1.578	30	1	EDEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(CO)nn3)[C@@H]2CC1	169291580	GPACYGPCQUVRPT-RXDLKGLUSA-N	347.415	1.606	30	1	EDEF	
O=C1C[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1	205066178	LZODJSNRNSCPJV-KBPBESRZSA-N	349.456	1.489	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=C[C@@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	7997583	IXORZMNAPKEEDV-FHGBYPHXSA-N	346.379	1.027	30	1	EDEF	
C[C@@H]1OC(=O)[C@H](N=Cc2ccc(CO)n2[C@@H]2C(=O)O[C@H](C)[C@H]2C)[C@@H]1C	2356610653	RYQKWJPWKLPCHJ-FZRVKOKZSA-N	348.399	1.472	30	1	EDEF	
C=CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	28767634	FJNXTZYKSPMSIN-UHFFFAOYSA-N	331.347	1.434	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238781514	VFEDDVSXVXKPDJ-ZEYPBPTQSA-N	346.379	1.488	30	1	EDEF	
C[C@@H](O)[C@H](N)C1=N/C(=C\c2ccc(N=[N+]=[N-])cc2)C(=O)N1CC(=O)O	98208754	DTMONCBSKCLGRG-NGDPAIJVSA-N	344.331	1.003	30	1	EDEF	in-vitro
COc1cc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc(OC)c1OC	103273855	NVNZALFUBBPNCQ-PFONDFGASA-N	333.340	1.555	30	1	EDEF	
CCOC(=O)CNC1=C(Br)C(=O)c2ccccc2C1=O	102208782	ROZDNJXORMMHAC-UHFFFAOYSA-N	338.157	1.825	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356506636	HTVSBZVXKQZZQX-OELWBGMCSA-N	346.379	1.346	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]3O	2356703563	KDECXSAOPHZRBA-GLPILQPBSA-N	348.439	1.246	30	1	EDEF	
C#CC(=O)N1CCC[C@H](Nc2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911572234	XIJUKXUEEJTWPU-ZDUSSCGKSA-N	338.411	1.920	30	1	EDEF	
N#C[C@@H]1CCS[C@H]2C[C@H](NC(=O)OCc3ccccc3)C(=O)N12	49785443	TVTDTLCIQJKNCW-IHRRRGAJSA-N	331.397	1.869	30	1	EDEF	
N#C[C@H]1CCC[C@H]1Nc1nc(N2CCOCC2)nc2c(=O)[nH]ccc12	96285202	MKNPBUAZNCDUDL-DGCLKSJQSA-N	340.387	1.259	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356392873	RLZCMPYLILLRSS-OHIZHGFFSA-N	346.379	1.956	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@@H]3C[C@]4(C)[N@]3[C@@]24C=C(O)C1=O	2356336301	JHQXILBWKAUJFN-MVJVHMHOSA-N	339.347	1.709	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356301055	YSRCEFDPRAXWRC-PMPSAXMXSA-N	329.425	1.180	30	1	EDEF	
C[C@@H]1CCCCN1C(=O)CSC1=NN/C(=C2\C=CC=CC2=O)O1	136113387	KHWPPQSGMJDVRB-DHVNXZJSSA-N	333.413	1.918	30	3	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C(C)=C\OC2=O	169338882	CRITYIVQSBBCLE-RIJSHQGKSA-N	334.324	1.169	30	1	EDEF	
C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5([C@@H](O)CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3O	1911582301	WCQBRZMAYXVEPV-IJCRFLFTSA-N	346.423	1.264	30	1	EDEF	
CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	14826787	WMUDGTRIBRRZBA-KRWDZBQOSA-N	345.307	1.023	30	1	EDEF	biogenic
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@@H]1CCCC[C@H]1N2	82224144	WIKPJONDPSUXES-VXGBXAGGSA-N	348.403	1.080	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897580	YNWIYNATIPUZCY-ULQDDVLXSA-N	346.383	1.867	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	95914735	LHWIBAFYDZHDSL-AJZMZVPQSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
O=C(NCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2ccc(F)cc21	169349224	MIULFLCLXWKSRI-CQSZACIVSA-N	346.289	1.736	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)CC[C@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@@H]3C)C1=O	2356473368	CQUSWWXXDXWZBS-FIUNSKKDSA-N	348.395	1.546	30	1	EDEF	
C=C(C)C(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@H]21	139756893	PVKIFBYBZCZBCX-NRLVLPFVSA-N	346.379	1.632	30	1	EDEF	
CCCC#Cc1ccc([C@H]2[C@@H](C#N)N(S(C)(=O)=O)[C@H]2CO)cc1	95898149	COUPNDMEVDHIHS-IKGGRYGDSA-N	332.425	1.450	30	1	EDEF	
CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2c(O)cccc2C1=O	13861886	LIQSWRDITGCYEM-UHFFFAOYSA-N	342.395	1.642	30	1	EDEF	
C#CCNC(=O)C[C@H]1C(=O)N(CC=C)C2=CCCC[C@@]21C(=O)OCC	203466459	ZRDURCBVLOHESQ-LIRRHRJNSA-N	344.411	1.388	30	3	EDEF	
C=C(O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356695094	STQKFHDZSADKCG-KXKVQDCLSA-N	332.352	1.581	30	1	EDEF	
C#CC=C[C@H](O)CCCC=CC#CC#CCCCC#CC#C[C@H](O)CO	2356751754	MCGQEEDLOVPSRE-GOTSBHOMSA-N	348.442	1.800	30	1	EDEF	
Cc1nc(-c2nc(C(=O)NCCCCC(=O)NO)cs2)cs1	147357307	YHULCWIEZUPPSB-UHFFFAOYSA-N	340.430	1.981	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1[C@H](O)[C@H]1NC(=O)[C@@H](C)NC1=O	2356803267	WWTLLWSFFUIRKA-KMUNFCNLSA-N	341.411	1.668	30	1	EDEF	
C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(O)cc(O)c2C(=O)O1	72107858	PVEKMPNUMRVXDU-DWCLIQAISA-N	348.351	1.297	30	1	EDEF	in-vitro
CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21C[C@H](C2=C[C@H](O)OC2=O)OC1=O	33753373	KDHLKFOOPWLPCD-UJVWOVTLSA-N	346.379	1.671	30	1	EDEF	
COC[C@@]1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21	299839520	YMTWFKARLAZJMV-GOSISDBHSA-N	325.368	1.617	30	1	EDEF	
CC(C)(C)OC(=O)NCc1nc2nc(O)nc(O)c2cc1CCC=O	587369125	COHIEVMDKJOZGL-UHFFFAOYSA-N	348.359	1.592	30	1	EDEF	
CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1[C@@H](O)CO2	205787439	KRUKPFJPTKFCTF-NSHDSACASA-N	344.392	1.457	30	1	EDEF	
CC(=O)O[C@@H]1[C@H](C=C(C)C=CC2CC2)N2CC[C@@H]3O[C@@H]3[C@H]2[C@]1(C)O	2356503940	ZGFHSFDJAGCGDH-VIUKOLAESA-N	333.428	1.806	30	1	EDEF	
COc1cc(OC)cc(C(=O)NOCCCCCC(=O)NO)c1	1911583615	WARMWIVORGODLX-UHFFFAOYSA-N	326.349	1.431	30	1	EDEF	
Cn1cc[n+](C)c1/C=C/c1ccc(/C=N/NC(=N)N2CCCC2)cc1	26835036	OYZZBFQBSQYQGX-UHFFFAOYSA-O	337.451	1.974	30	1	EDEF	
C=C1OCC2=CCN3CC[C@H](CC(=O)[C@H](C(C)C)[C@](C)(O)[C@@]1(C)O)[C@@H]23	2356485093	RXQLGDQKEYUJOR-SSRYDLFMSA-N	349.471	1.894	30	1	EDEF	
C[C@H]1[C@H](n2c(C=N[C@H]3C(=O)O[C@@H](C)[C@@H]3C)ccc2CO)C(=O)O[C@@H]1C	2356610656	RYQKWJPWKLPCHJ-XIGYHFDISA-N	348.399	1.472	30	1	EDEF	
C=C1[C@H](O)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@H]1C=CC1=CCOC1=O	2356753239	GVULAPZJWRQNHX-VOSWSFSHSA-N	348.439	1.739	30	1	EDEF	
CNc1nccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890008	KJDLYCURAGAXSG-UHFFFAOYSA-N	349.221	2.536	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356386399	HOHOANOBDHMAAQ-YIUJPURBSA-N	348.395	1.378	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)CCC[C@@]14OC2=O	100774722	APBPHWLOGNJBLH-XYKCOEOYSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H](N2CCOCC2)[C@@H]1O	29135587	IOIBZYVYMUNJAS-KDOFPFPSSA-N	343.379	1.190	30	1	EDEF	
C=C(OC)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356484062	HYZOEVOCGUMGAG-WBAHDQRJSA-N	346.379	1.669	30	1	EDEF	
COC1=C[C@@H]2[C@H]3N(C)C[C@@]34C[C@]2(CC1=O)c1c4ccc(OC)c1O	70455604	JGSRRXLGUSDJSP-CFTLBWQVSA-N	327.380	1.727	30	1	EDEF	biogenic,in-vitro
CC(C)C#Cc1ccc([C@H]2[C@@H](C#N)N(C(=O)CN(C)C)[C@@H]2CO)cc1	95897706	GXBWYSDLQYMOLG-GGPKGHCWSA-N	339.439	1.435	30	1	EDEF	
N#C[C@@H]1CNC(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587594986	MBNDSBDRIZBGJO-RUHJCQMXSA-N	336.303	1.362	30	1	EDEF	
C[C@@H]1CCC(/C=N/c2ccc(O)cc2)=C2NC=C(C(=O)O)C(=O)N21	101475523	YYGNIHPJCWTPCS-NCMFSIOGSA-N	327.340	1.889	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CC)[C@]1(O)CCC(=O)[C@@]21C	2356472375	VNEOIQPRCFAFBK-FGYYNUPOSA-N	336.384	1.548	30	1	EDEF	
C=CCN1C[C@H]2[C@@H](O)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	40829040	PPOMIEBKBJAFCD-NJAFHUGGSA-N	332.444	1.899	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85799976	ZGHAVKULRAPSKM-IIAMGZJISA-N	348.395	1.107	30	1	EDEF	in-man
C=C(C)C(=O)O[C@@H]1C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]12O	238736126	JEPURWWNJXDOIJ-XIEBBGBOSA-N	348.395	1.975	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C[C@H](O)[C@@H]1O)[C@H]2[C@H]3C(=O)O	257796252	ZRNQDBNUGCCKBO-MYRDNRJPSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CCS(=O)(=O)c1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586922584	PWVWOFWHHNWDGO-UHFFFAOYSA-N	338.352	1.557	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2ccccc2C1	13679139	VZRWVTUGGOPGEC-KRWDZBQOSA-N	340.427	1.066	30	1	EDEF	
CCCN(/C=N\c1ccn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)CCC	169369790	VIYQWCXPQVIDRM-SENGUPFNSA-N	340.399	1.643	30	1	EDEF	
C=CC[C@@]1(C(=O)OCc2ccccc2)/C(=C/CO)O[C@@H]2CC(=O)N21	205376064	ADMWSBHYYMUDFV-LIGXUNADSA-N	329.352	1.510	30	1	EDEF	
C[C@@H](O)CNC1=CC(=O)C(SC/C=C/c2cccnc2)=CC1=O	1857644778	GRVUPYOFICRKFZ-OGOUPESXSA-N	330.409	1.718	30	1	EDEF	
COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@@]2(CCN3)CC1=O	102982957	KTRLYLXLXTXHPM-RTBURBONSA-N	345.395	1.794	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356519497	DUQSSEQKLJQACA-NNFUDEMPSA-N	348.395	1.878	30	1	EDEF	
CC(C)(C)COc1ncccc1/C(=N/O)NCCN1CCOCC1	72186499	CTRNBYMUSLIEFP-UHFFFAOYSA-N	336.436	1.564	30	1	EDEF	
N#C[C@@H]1[C@@H](O)CCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969353	FKJBQRCKTBINOO-CFVMTHIKSA-N	325.372	1.951	30	1	EDEF	
C=CC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2[C@H]1C(=O)OCc1ccccc1	198437769	RBWUPNXZJVLGSA-LUYYIBBOSA-N	343.335	1.602	30	1	EDEF	
C[C@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@@H]32)C1=O	169365761	YXFMASNVZMRTIE-DXHGTSBASA-N	327.340	1.168	30	1	EDEF	
CCOC(=O)[C@@H](C)SC1=C(NCCO)C(=O)c2ccccc2C1=O	102163432	CDQCJHLXAWSPFA-SNVBAGLBSA-N	349.408	1.544	30	1	EDEF	
CCc1cnc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	34503461	PAPYYFCVASKGEJ-QGZVFWFLSA-N	337.427	1.653	30	1	EDEF	
C=CCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209904	SHFVBXGKLVSVJZ-CYBMUJFWSA-N	326.356	1.169	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C[C@H](O)[C@]23CO3)C1=C	238730667	XMVZLOSUNNXCBX-PQOCIMKCSA-N	346.379	1.298	30	1	EDEF	
COC1=CC[C@]2(CC[C@@]34NCC[C@@]23CC(=O)C(OC)=C4OC)C1=O	238761834	YTYROCNIOIJAQT-KSZLIROESA-N	333.384	1.465	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@H]2C[C@@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]21	238777416	BUIOBTSUIYLOKG-GVGHWTDYSA-N	348.395	1.831	30	1	EDEF	
CCCCN1c2cccc(Cl)c2CN(CC(=O)NO)S1(=O)=O	13530618	OXBZUFITBRQYES-UHFFFAOYSA-N	347.824	1.512	30	1	EDEF	
COC(=O)c1nc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@H]3C[C@@]123	1857612061	YQWMAFPUMMNTDA-CQLKUDPESA-N	345.355	1.785	30	1	EDEF	
NC(=O)c1cc(-c2cccc3[nH]ncc23)cc2c(C#CCCO)n[nH]c12	103236222	DNHIJCQGMDMBNK-UHFFFAOYSA-N	345.362	1.939	30	1	EDEF	
COC1=C(OC)[C@@]23CCc4cc5c(cc4[C@@]2(CCN3)CC1=O)OCO5	13434493	XBNNNJCQGLEOHF-MOPGFXCFSA-N	343.379	1.809	30	1	EDEF	biogenic
CCN/C(=N\S(=O)(=O)c1cccc(N)c1)N1CC2(C=N1)CCCC2	143055036	TZECKIWOLLTNSY-UHFFFAOYSA-N	349.460	1.785	30	1	EDEF	
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)[C@@H]3[C@@H]4[C@H](C[C@]3(C)O)OC(=O)[C@H]4[C@@H]2C1	2356804518	ZEKZYNGWXZYYRJ-FSYDTLPBSA-N	332.396	1.387	30	1	EDEF	
COc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)o2)cc1	72126898	KSWSXPJFQWOAFN-UHFFFAOYSA-N	328.288	1.398	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)CCN1CCCCC1	95898095	DNWBFORDJWKZCR-LNLFQRSKSA-N	327.428	1.741	30	1	EDEF	
C=CCc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O	5852948	DCWJSTOOWZNPLD-UHFFFAOYSA-N	334.397	1.383	30	1	EDEF	
N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2cncc(F)c2)n1	205012179	VFDNJRWSHDBEKA-TVQRCGJNSA-N	330.323	1.361	30	1	EDEF	
CC[C@@H](O)c1c(C/C=C/CO)cc2c(c1OC)C(=O)C=C(NC)C2=O	101007721	VMRURIDORZOKJW-VBROQKIQSA-N	345.395	1.712	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778347	VFOHPKBOIYTDJT-FNNZVUCLSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1ccc([N+](=O)[O-])cc1	28523304	OVVJHQNOLKELIU-WZZXRLORSA-N	336.329	1.333	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC3=NCCCN3)cc2)cn2ccsc21	26835243	NOKNDEXXTCDFMQ-RGVLZGJSSA-N	339.448	1.765	30	1	EDEF	
COC1=C[C@H]2[C@H]3N(C)C[C@@]34C[C@@]2(CC1=O)c1c4ccc(OC)c1O	2356730821	JGSRRXLGUSDJSP-AETPMIOQSA-N	327.380	1.727	30	1	EDEF	
CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	44053465	MLGMKKRBJHNJTO-MTSZKFMLSA-N	334.453	1.334	30	1	EDEF	
Cc1cc2c(cc1O)[C@H](c1cn3cccc(C#N)c3n1)N[C@H](C(=O)O)C2	963488936	GZMXNRRYVCAURS-WMLDXEAASA-N	348.362	1.908	30	1	EDEF	
Fc1ccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@H]3C4)cc1	1545780	UIDKWOCFUYYLCT-VMZNBEPHSA-N	327.384	1.921	30	1	EDEF	
O=C(O)CNC(=O)[C@H](/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1	52986904	UTDWIAWELBMUDF-XESZTULISA-N	340.379	1.827	30	1	EDEF	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)C=Cc3ccccc32)cc1	103863176	JSEYCFMRESYWQA-MNDPQUGUSA-N	327.365	1.746	30	3	EDEF	
C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)c1	103172214	DQCFYBVUBAUFGK-UHFFFAOYSA-O	341.347	1.437	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(C3=NO[C@H](C#N)C3)c(F)c2)C(=O)O1	26830837	HBMVAUYZIMXALK-RYUDHWBXSA-N	346.318	1.304	30	1	EDEF	
CN(O)C(=O)CO[C@H](c1cccc2ccccc12)P(=O)(O)O	95556441	RZCGPVVICRPZKJ-AWEZNQCLSA-N	325.257	1.880	30	1	EDEF	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccncc2)C1=O	1857600057	AXUIIOFJHLHVRX-GOSISDBHSA-N	334.335	1.603	30	1	EDEF	
CCCCCCCNC(=S)CCNC(=O)[C@H](O)C(C)(C)CO	1857582638	BSXYDVUDBQLALG-AWEZNQCLSA-N	332.510	1.760	30	1	EDEF	
C=C1C[C@H](OC(=O)C(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]21CO1	2356465734	FOMHPECKWLAUSD-LDDUNXDZSA-N	348.395	1.378	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=C[C@H]2C[C@@](C)(C(=O)O2)[C@@H]1[C@H]3C(=O)O	2356597983	BBUUSKRDUVMSSS-IAPVHQKGSA-N	330.380	1.912	30	1	EDEF	
CCOC(=O)N1CCC(NC(=O)c2cc(C#N)c(O)nc2C)CC1	64447138	ZYKFPWGVTWOJEX-UHFFFAOYSA-N	332.360	1.318	30	1	EDEF	
O=C(C[C@H]1Sc2ccccc2N(CC(=O)N2CCCC2)C1=O)NO	29250342	UWTTTWMNXVJWFN-CYBMUJFWSA-N	349.412	1.012	30	1	EDEF	
CCO[P@](=O)(O)[C@@H](N[C@@H](CS)C(=O)O)c1ccccc1O	73197466	DNVXNOAVYRTSSQ-GXSJLCMTSA-N	335.318	1.585	30	1	EDEF	
COC(=O)/C(C)=C/C[C@]12CCN(C)[C@H]1N=C1C=C(OC)C(=O)C=C12	238752028	BCPYMUNICRSYEX-XZTWVYALSA-N	330.384	1.638	30	1	EDEF	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2nc(C#N)c(C#N)nc2[nH]1	587223341	CMVGCZZOCWWIGG-JTQLQIEISA-N	347.338	1.180	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356392871	RLZCMPYLILLRSS-CQAXQDJESA-N	346.379	1.956	30	1	EDEF	
C=C[C@@]12CN[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@H]32	2356557126	BBBLQIRPMRQGBX-HLIVOZTFSA-N	338.407	1.641	30	1	EDEF	
CCCCCCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	138152291	COHJIESNWCKYGM-RRFJBIMHSA-N	340.420	1.080	30	1	EDEF	
O=CC(C=O)c1ccc(-c2nc3ccnc(O)c3[nH]2)cc1[N+](=O)[O-]	587261583	DXBBVJZUHGNBQR-UHFFFAOYSA-N	326.268	1.720	30	1	EDEF	
CO/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	1772633056	KNZUCVGOSRJZOV-PVTJEBSHSA-N	330.384	1.179	30	1	EDEF	
O=C1C=C[C@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1	101578473	XLFZHGPPKSMYOB-BBATYDOGSA-N	335.388	1.886	30	1	EDEF	
O=C(CS)N[C@@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O	26493051	CZDSEQUNZGMJPF-MGPQQGTHSA-N	348.424	1.164	30	1	EDEF	
C=CCN1CCN(C(=O)c2nc3ccccc3nc2OCC)CC1	66098988	GUBPWDMKYNLYTG-UHFFFAOYSA-N	326.400	1.972	30	1	EDEF	
CC(C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1)=C[C@@H](C)CCO	2356732321	AROQRNPRGIWLRE-BKTGTZMESA-N	332.396	1.926	30	1	EDEF	
NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2)nc2sccn12	31909817	UDQKLBNAKBHTTN-APSNUPSMSA-N	329.345	1.578	30	1	EDEF	
N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1cccnc1	49089378	XJHMPWJJUJEWNO-UHFFFAOYSA-N	325.420	1.776	30	1	EDEF	
C[C@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	195516249	LUUVKBNRGZNGPZ-JCVRCKPQSA-N	342.399	1.655	30	1	EDEF	
CC(C)N1C(=O)C(=O)N=C1/N=C(\N)Nc1ccc(Cl)c(Cl)c1	5760359	XAILJIHTVLFMMJ-UHFFFAOYSA-N	342.186	1.853	30	1	EDEF	
CC(=O)O[C@H]1C#C/C=C\C#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12	5924105	ISRXILAUXSHNIP-TUNKGPMQSA-N	329.352	1.647	30	1	EDEF	
COC1=CC(=O)C=C([C@H](O)OC)[C@]12Oc1cc(C)cc(O)c1C2=O	2356317976	HBDJMPVBZOUTDK-SJORKVTESA-N	332.308	1.019	30	1	EDEF	
CC(C)[C@H](C(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26251002	MIQFXJKPZRPRNQ-KGLIPLIRSA-N	347.371	1.057	30	1	EDEF	
COC(=O)[C@]12O[C@]1(CC(CO)=C(C)C)C(=O)c1ccccc1C2=O	2356525177	VLTSFXJWJDYOCR-MSOLQXFVSA-N	330.336	1.465	30	1	EDEF	
C=C(O)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	2356695095	STQKFHDZSADKCG-RWHKXBQASA-N	332.352	1.581	30	1	EDEF	
CCCC(CCC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N	34809527	VUROMZOEXLKRSQ-TUVASFSCSA-N	340.468	1.460	30	1	EDEF	in-vivo
COC1=C(OC)C(=O)C(C(=O)NCCCc2ccccc2)=C(C)C1=O	43469867	PLCSQVNEXCUNSV-UHFFFAOYSA-N	343.379	1.708	30	1	EDEF	
CO[C@@H]1O[C@]2(OC)C[C@]34O[C@H]3CC[C@@H](C)[C@]4(C)C[C@]2(O)[C@@]1(C)O	238772521	TXXCMIRGHOXDGD-PZSZWBGDSA-N	328.405	1.182	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C/C(C)=C/C(=O)[C@@H](O)CC(=O)C1)[C@H]2O	169333563	GXIMRISCJWUCIN-QSMZTSAQSA-N	348.395	1.411	30	1	EDEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4C[C@H](O)[C@H](C)[C@@H]4C[C@@]2(CO)[C@@]13C(=O)O	2356568085	GIQJJRBJKZKVAH-QEJSTUTOSA-N	348.439	1.874	30	1	EDEF	
C[C@@H]1OC(=O)[C@H](N=Cc2ccc(CO)n2[C@@H]2C(=O)O[C@H](C)[C@@H]2C)[C@H]1C	2356610654	RYQKWJPWKLPCHJ-MTTTYWBQSA-N	348.399	1.472	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(CO)=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	5158261	AFQQBXILQNQSCA-DDDAHTOYSA-N	348.395	1.832	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](O)C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356481929	BCGZTGLPBABUTF-GFNHPJAZSA-N	348.395	1.280	30	1	EDEF	
O=C(/C=C/c1cccnc1)N[C@H]1CCc2ccc(C(=O)NO)cc2C1	113844612	VBUXSOAWYYYHLJ-HJYWZVSTSA-N	337.379	1.888	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454947	VEVVCHBAZIRPBB-MHKXYFPYSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
N#C[C@@H]1[C@H](c2ccc(-c3cncnc3)cc2)[C@H](CO)N1C(=O)C1CC1	95896250	SWFGKMRKBMRZMD-SQNIBIBYSA-N	334.379	1.732	30	1	EDEF	
N#CCC(=O)N1CCC[C@@]12CCCN(c1ncnc3nc[nH]c13)C2	169699032	JHDKGIYUULAQCU-MRXNPFEDSA-N	325.376	1.228	30	1	EDEF	
C[C@H]1CO[C@@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996721	MVPDATBKVYTOSO-UDTVLSCZSA-N	348.374	1.255	30	1	EDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H]1[C@H]2CC(=O)N1C	2356611154	MENBYVFGLMZQHZ-RNPISMCUSA-N	345.395	1.317	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897460	CRXSCSOEZCOBCF-IXDOHACOSA-N	330.409	1.060	30	1	EDEF	
C=C1C(=O)O[C@]23C=C(C)C(=O)C=C2[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]13	95918859	VFGYNAKTBUVRDH-SVYNMNNPSA-N	346.379	1.632	30	1	EDEF	biogenic,in-vitro
C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C\c2cc(O)cc(O)c2C(=O)O1	90733696	PVEKMPNUMRVXDU-LRSIZOKSSA-N	348.351	1.297	30	1	EDEF	
CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13	238778872	ACXQJXRUXSASPM-CRCWOVDESA-N	346.379	1.787	30	1	EDEF	
CCCCCCCC(=O)NCCCc1nc2c(O)nc(N)nc2[nH]1	587228690	WNOCDSBHCIXQSN-UHFFFAOYSA-N	334.424	2.050	30	1	EDEF	
COC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O	169304184	LKCPTVQNDDGHLO-UHFFFAOYSA-N	343.360	1.902	30	3	EDEF	
CC[C@@]12CC[C@@]3(O)Nc4ccccc4[C@@]3(O)CCN(C[C@H]3O[C@H]31)C2	206230504	TVEDINZKQYEUEL-GFEQUFNTSA-N	330.428	1.652	30	1	EDEF	
C[C@@H](c1ccc(C#N)cc1)N1C[C@H](N)[C@H](C(=O)N2CCC[C@H]2C#N)C1	28955136	NIUDDYDKJLAUNZ-RUGDWHBFSA-N	337.427	1.393	30	1	EDEF	
C=C1C/C(=C\C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23	100058143	COHUFMBRBUPZPA-HPHFTHPTSA-N	349.383	1.126	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@@]4(COC(=O)[C@@]3(C2)[C@@H]1O)C(=O)[C@@H]1[C@H]([C@@H]4CO)C1(C)C	2356608483	QQYOAJNFMASILS-JBKYAKFMSA-N	346.423	1.326	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC1(CC(=O)O)CCCC1	2356813709	BTWZZTDOPURIFP-PMPSAXMXSA-N	332.444	1.871	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@@H]3O	95919445	DDRVUIANJNYFMM-FCTNWAQVSA-N	348.439	1.246	30	1	EDEF	biogenic,in-vitro
O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)CC(=O)N(O)C2=O	1772651821	MNKDNYHBBXLZNQ-UHFFFAOYSA-N	328.299	1.921	30	1	EDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NC(=O)c1ccc(C#N)cc1	2356286669	KZUJRTUURXDRPK-CADBVGFASA-N	336.391	1.874	30	1	EDEF	
CO[C@]1(C#C[C@@](O)(c2ccccc2)c2cncnc2)CN2CCC1CC2	28567925	KGGLWTNSVNKIRD-NHCUHLMSSA-N	349.434	1.827	30	1	EDEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O)NO	26508845	JWBDKOVIYGTOQN-KGLIPLIRSA-N	334.372	1.207	30	1	EDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@]1(O)/C=C/C1=CCOC1=O	73276933	MYNRAIVSBIJAQL-XOSLFUFSSA-N	348.439	1.883	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	238764697	OTRINJUJLXCDRB-KQHRVAEHSA-N	348.395	1.712	30	1	EDEF	
C[C@H](O)C[C@@H]1O[C@H]1C[C@H](O)C=Cc1cc2cc(O)cc(O)c2c(=O)o1	2356465545	YJWRSMDKBNPFHP-PYQPOECBSA-N	348.351	1.507	30	1	EDEF	
CC1=CC(NN/C(C)=C2\C=CC=CC2=O)=N/C(=C2\C=CC=CC2=O)N1	100492788	LVZMDOOGCCGIES-MNOJGGAQSA-N	334.379	1.862	30	3	EDEF	
CN/C(=N\CCCc1cnc[nH]1)NCCSCc1nc[nH]c1C	29219757	SHYAXMOWZNYLMN-UHFFFAOYSA-N	335.481	1.472	30	1	EDEF	
C#CCN1C(=O)[C@@H](C)[C@@](C#N)(C(=O)OC)[C@H]1c1ccc(OC)cc1	206021292	VGPZHJVZILAQLC-CDHAZOANSA-N	326.352	1.531	30	3	EDEF	
Cn1nc2c(c1Cc1ccccc1C(F)(F)F)C[C@H](N)C(=O)N2O	166334352	OAPCKZWMLDVXAL-NSHDSACASA-N	340.305	1.635	30	1	EDEF	
C=C1C[C@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(F)cc2)OC1=O	26499299	ITRWFMZVHLBLKJ-KRWDZBQOSA-N	330.315	1.383	30	1	EDEF	
CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@H]1O[C@@H]12	2356451146	UPQMGPGUBWPRQV-CUDZTTRCSA-N	349.427	1.772	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@]2(C(=O)OCC)CCC3=C2N(CCC3)C1=O	203472318	YLFPRVKVMUKDKM-AUUYWEPGSA-N	344.411	1.366	30	3	EDEF	
O=C(CCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)NO	29399060	ULHQUNKWQUAIGA-AWEZNQCLSA-N	336.388	1.645	30	1	EDEF	
C[C@@H]1C[C@H]2[C@H]3C=C4C(=O)C[C@H](C[C@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O	2356691947	BYUKEFZLYIFNCB-PGMDPKCZSA-N	330.380	1.596	30	1	EDEF	
CCc1ncnc(N2CCC[C@@H](CO)C2)c1C#Cc1ccc(N)nc1	148837121	BVGIFNCMGLFLBG-OAHLLOKOSA-N	337.427	1.625	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	257477867	LUUQJBCYJIHGPD-BATVILNXSA-N	348.395	1.138	30	1	EDEF	
CC(C)[C@H](C(=O)NO)N(C)S(=O)(=O)c1ccc2ccccc2c1	73169845	JOOOUNMUHMUOJH-OAHLLOKOSA-N	336.413	1.990	30	1	EDEF	
O/N=C/c1ccc[n+](-c2ccc(-[n+]3cccc(/C=N/O)c3)s2)c1	45338969	XOTINXOVGVVMJV-BEQMOXJMSA-P	326.381	1.918	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccccc2-c2ccccc2)[C@@H]1CO	95667519	XUAMIHNDPPLAKR-FGTMMUONSA-N	342.420	1.965	30	1	EDEF	
CC(=O)Nc1ccc(S(=O)(=O)NNc2ccc(C#N)cc2)cc1	299837143	JGUNPORTVFLWLK-UHFFFAOYSA-N	330.369	1.822	30	1	EDEF	
O=C(CCCCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NO	1857635182	UEIOFMPNEODIED-QGZVFWFLSA-N	331.372	1.446	30	1	EDEF	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2ccco2)C1	2492940	ZTVANCRMOTUGOH-KBPBESRZSA-N	333.388	1.709	30	1	EDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2ccccc2O)s1	28462144	VXYSQHVFSFBVMZ-GIDUJCDVSA-N	345.344	1.998	30	1	EDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2ccccc2[N+](=O)[O-])C1=O	29552414	VCIXWNNFBNUBPH-UHFFFAOYSA-N	325.280	1.853	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OC)[C@H]1C5	28221975	IHYFELQIDWEWPW-XFWGSAIBSA-N	341.407	1.956	30	1	EDEF	
CC(C)(C)C#Cc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	45358526	LABHBXIHMIFDRD-ZDUSSCGKSA-N	338.363	1.485	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@H]1CCOC1=O	82051322	YIFZMGBQYCFNEZ-HAFRORDHSA-N	349.427	1.419	30	1	EDEF	
CN(C)CC(=O)C1=CCC(C)(C)C[C@@H]1OC(=O)c1ncc(C#N)[nH]1	169701497	MVNISFFOUSTBHQ-AWEZNQCLSA-N	330.388	1.684	30	1	EDEF	
O=C(O)CC(=O)OCCC=CC1=C(O)c2c(O)cccc2C(=O)C1=O	2356342741	FWFSNBVRUVMUSO-UHFFFAOYSA-N	346.291	1.391	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104365900	ZGHAVKULRAPSKM-DHELDMRGSA-N	348.395	1.107	30	1	EDEF	in-man
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@@H](C(=O)C(=CCO)CO)[C@H]12	2356568045	DYOLWJHGBLMXRV-VXIBKDFQSA-N	344.407	1.867	30	1	EDEF	
C=CCNC(=O)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O	95598157	LDSHCIIAYZRPGY-HIFRSBDPSA-N	345.399	1.698	30	1	EDEF	
N#Cc1ccc(N2C(=O)[C@H]3C[C@H](O)CN3C2=S)cc1C(F)(F)F	1772634082	XLWMLCASVKBVEL-GXSJLCMTSA-N	341.314	1.644	30	1	EDEF	
C=C(C(=O)OC)[C@]12O[C@@H]1C[C@@]1(C)[C@H](C(C)=CC[C@H]1O)[C@@H]2OC(C)=O	2356393821	UDFOELIBEQZESX-QHNADIDASA-N	336.384	1.522	30	1	EDEF	
COC1=CC=C/C(=C\NC[C@H](C)N/C=C2\C=CC=C(OC)C2=O)C1=O	103823645	QCVAMQLGMGIQDS-CZCVGAFGSA-N	342.395	1.660	30	3	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781708	BQOOPWCLYXZXSL-NKHDUEHSSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=C1C(=O)O[C@]23C=C(C)C(=O)C=C2[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]13	2356525171	VFGYNAKTBUVRDH-JECZMYCTSA-N	346.379	1.632	30	1	EDEF	
Cc1cc(N2CC[C@@]3(CCCN(CCO)C3=O)C2)nc(C)c1C#N	91974068	CZSDRIXCANQWHR-SFHVURJKSA-N	328.416	1.381	30	1	EDEF	
C=CCN1C(=O)C(C(=O)c2ccc(O)c(O)c2)C(=O)N(CC=C)C1=O	299865765	UMBBYWJERZGDSJ-UHFFFAOYSA-N	344.323	1.060	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C/[C@@H](O)C/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]21	17105247	PFYGZFNFCAIMPK-NNXLHBQESA-N	348.395	1.592	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100783796	NYKKBHKMCOFCSE-XIWGXYMWSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COc1cc(O)cc(OC)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1	28714257	KZDYMYWIYRJIKT-OBJOEFQTSA-N	345.399	1.369	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccc(Cl)cc1	2356301505	ARRJFKSAOFIOSE-HZPDHXFCSA-N	347.846	1.683	30	1	EDEF	
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@@H](O)[C@@H]3CCC(=O)[C@H](C)CCC4=O	2356795550	MFAGXEYKZNBHOW-LQEPMLGKSA-N	348.395	1.690	30	1	EDEF	
C=C[C@H](O)C#CC#C[C@@H](OC(C)=O)[C@H](O)[C@H](O)CCCCCCC	140906082	NQAAQLICCMNEOE-WJFTUGDTSA-N	336.428	1.554	30	1	EDEF	
NS(=O)(=O)c1ccc2[nH]c(C=NOCc3ccccc3)nc2c1	587191544	MGWRDMILFAQMAS-UHFFFAOYSA-N	330.369	1.761	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\O)CC[C@@]3(O)[C@H]1C5	1772593013	HYVXNBHEYCFIRR-MKGQMHHQSA-N	342.395	1.563	30	1	EDEF	
S=C(N/N=C\C=N/NC(=S)N1CCCCC1)N1CCCCC1	5850225	CWFKUWZANGTEQS-DUGOVBPYSA-N	340.522	1.679	30	1	EDEF	
COC1=CC=C/C(=C\Nn2c(-c3cc(C)[nH]n3)n[nH]c2=S)C1=O	13119342	KMJHAUDGGRHNRH-VQHVLOKHSA-N	330.373	1.736	30	3	EDEF	
COC1=C/C(=C\NNC(=S)NCc2ccc(OC)cc2)C=CC1=O	13123218	HNCGRCHYZKOGAM-QBFSEMIESA-N	345.424	1.717	30	3	EDEF	
COC1=C[C@@]23CCN[C@@H](C2=CC1=O)[C@@H](O)c1cc(OC)c(OC)cc13	2356339971	CWTDPAHWVKOREZ-GBESFXJTSA-N	343.379	1.390	30	1	EDEF	
C=C[C@@]12CN[C@H]3[C@H]4CO[C@@H](C[C@H]41)[C@@]1(C(=O)N(OC)c4ccccc41)[C@H]32	2356557127	BBBLQIRPMRQGBX-NJNZYRFVSA-N	338.407	1.641	30	1	EDEF	
NC(N)=Nc1ccc(-c2cc(C(=O)Nc3ccc(O)cc3)[nH]n2)cc1	222137745	ZRPNMBJVBRSHRI-UHFFFAOYSA-N	336.355	1.940	30	1	EDEF	
C#CCn1c(=O)c2c(nc3[nH]c(C)cn32)n(Cc2ccccc2)c1=O	40977625	HZBVRTIFGBGPJJ-UHFFFAOYSA-N	333.351	1.129	30	1	EDEF	
C=C1[C@@H]2C=C3[C@H](C(=O)O)[C@H]4[C@@]5(C)C(=O)O[C@@]4(CC[C@H]5O)[C@]3(CC2)[C@@H]1O	238758517	JTZFSLGTRUNHFY-ONNWXYLHSA-N	346.379	1.027	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	15060026	MSTZNVVCBOEAGA-ZUOZUFPHSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NCc2cccc(C#N)c2)cc1	2356287394	IEESMOYGDCRYEY-MUGJNUQGSA-N	338.407	1.934	30	1	EDEF	
Cc1cn(Cc2ccc(C#CCCCC(=O)O)cc2)c(=O)[nH]c1=O	35941684	QIBPSZUENHCTBW-UHFFFAOYSA-N	326.352	1.500	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccccc2C1	40957481	CSTZZPOBGIXKER-IRXDYDNUSA-N	340.427	1.193	30	1	EDEF	
Cc1ccc2c(c1)[C@]1(C)C=C(NC(=O)CCN(C)C)C(=O)C[C@@H]1O2	169316326	PJLOSTKTIBFKOR-HKUYNNGSSA-N	328.412	1.938	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@H]2C(=C)[C@H](O)C[C@H]1O	2356468692	MXAGCNDUEYTGPZ-XOTLKHAWSA-N	336.428	1.833	30	1	EDEF	
CC(C)CCN1C[C@H](/C(O)=N/CCCN2CCOCC2)CC1=O	34858292	WZPLLZRZIQTVDP-OAHLLOKOSA-N	325.453	1.560	30	1	EDEF	
CO/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5	146167263	KNZUCVGOSRJZOV-BBBVZOIZSA-N	330.384	1.179	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	95884411	UPCTWJNMQCQZPT-AQCUXKABSA-N	346.379	1.029	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(O)=CCO)CC(=C)[C@H]1CC=C(C)[C@@H]12	2356379907	LLEISBHTKVIJHY-YYESSZKYSA-N	346.379	1.973	30	1	EDEF	
Cc1ccc(-c2[nH]c(NCCN3CCOCC3)nc(=O)c2C#N)cc1	27731681	JBHMUKRHUKCTAE-UHFFFAOYSA-N	339.399	1.361	30	1	EDEF	
CO[C@@H](c1ccc(O)c(O)c1)[C@@H](O)CC#Cc1ccc(O)c(O)c1	2356685770	DYKKXZMQHYIHJW-YJBOKZPZSA-N	330.336	1.999	30	1	EDEF	
COc1cc(OC)cc(C2(Nc3ncc(C(=O)NO)cn3)CC2)c1	166670301	IIJATZDNJJEUPO-UHFFFAOYSA-N	330.344	1.714	30	1	EDEF	
O=c1oc2c(/C=N/N3CCCCC3)c(O)ccc2c2c1CNCC2	1857616580	GIASJUNFJQFKRJ-RGVLZGJSSA-N	327.384	1.964	30	1	EDEF	
CC=CC(=O)C1=CC(=C2C=CCCN2)SC[C@H](NC(C)=O)C(=O)O1	2356345454	RHGMVWUZXGSXCT-ZDUSSCGKSA-N	348.424	1.571	30	1	EDEF	
O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@@H]1C[C@@]34C[C@@H](N2)SC4=CC1=O	102062193	QYJUINXANIOBKV-URUSGVHJSA-O	336.396	1.114	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2C1=C[C@@H]2C[C@@](C)(C(=O)O2)[C@H]1[C@@H]3C(=O)O	70454939	BBUUSKRDUVMSSS-CIPMSPFZSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
NC(=O)/N=C(/NCCCc1ccccc1)NCCCc1c[nH]cn1	49116596	NIVSSSJAKDSECS-UHFFFAOYSA-N	328.420	1.589	30	1	EDEF	
C=C1[C@@H]2C[C@@H]3[C@]4(CC[C@H]5[C@@]36CC(=O)C[C@@]5(C)CN(C)[C@@H]6[C@H]4C2=O)[C@@H]1O	238757610	SZIAAQYFFVRAJG-RGZYBKIXSA-N	341.451	1.818	30	1	EDEF	
CCCCCCCCCCCCN[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330504	GZXJQKPLSAWRTN-ZBRFXRBCSA-N	331.497	1.713	30	1	EDEF	
C=CCNC(=O)NC[C@@]1(C(=O)OC)CC(=O)N(C)[C@@H]1c1ccccc1	203470230	XOIZQVYSNZIXSV-QAPCUYQASA-N	345.399	1.234	30	3	EDEF	
CCc1c(OC)cc2c(c1O)C(=O)C1=C(C[C@](C)(O)[C@@H](O)C1)C2=O	2356413799	BAJJMRGKKYSMIS-UGSOOPFHSA-N	332.352	1.545	30	1	EDEF	
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(OC)nc21	4238782	UWIBXEGXICPLNV-UHFFFAOYSA-N	337.339	1.380	30	1	EDEF	
COc1cccc(N/N=C2\C(N)=Nn3c2nc2c(c3=O)CCCC2)c1	100477355	SAFQIYGMHDVSFU-KGENOOAVSA-N	338.371	1.081	30	3	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356486183	IIACBSOUZZZZAE-SDPZTDAESA-N	348.395	1.432	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]2(C)C[C@H](O)C[C@@]14OC2=O	257472136	LFUHRHARIGPIGN-ZTUHZFRVSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
O=C(/C=C/c1ccc(CCNC(=O)c2cncc(F)c2)cc1)NO	1772656334	UJMSWDIMIKNQKH-AATRIKPKSA-N	329.331	1.712	30	1	EDEF	
NS(=O)(=O)c1cccc(/N=C2/C(=O)Nc3ccc([N+](=O)[O-])cc32)c1	6269138	RLXJPHKQQNQNJH-UHFFFAOYSA-N	346.324	1.315	30	1	EDEF	
C=C(C)[C@@H]1C[C@H](O)C2=CC(=O)[C@@H]3[C@@H]4[C@H](C[C@]3(C)O)OC(=O)[C@@H]4[C@@H]2C1	2356804519	ZEKZYNGWXZYYRJ-LJLUOPOGSA-N	332.396	1.387	30	1	EDEF	
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@H](O)[C@@H]3C=CC(=O)[C@H](C)CCC4=O	2356825332	HCCZDBLWIXYZAQ-OLKGOIODSA-N	346.379	1.466	30	1	EDEF	
C=CC[C@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12	36471714	QSIVMIATOWAMAS-NWDGAFQWSA-N	327.340	1.927	30	1	EDEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1C[C@H]1CCCN1	71330029	PXHZRVIAUMSEMO-CMKJFOMVSA-N	343.412	1.026	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)C[C@@H](O)CS)C(C)(C)C	13911809	UOLDAWOAHWACHY-JHJVBQTASA-N	332.510	1.606	30	1	EDEF	
O=C[C@H](CC(=O)O)NS(=O)(=O)c1ccccc1Oc1ccccc1	14949101	ADQPILLGDRMIMS-LBPRGKRZSA-N	349.364	1.799	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	2356330740	QKJHMSVYYFCUJP-VBHADHFHSA-N	342.439	1.529	30	1	EDEF	
C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)C[C@H](OC(=O)[C@]1(C)CO1)[C@@H]1[C@H](C)C(=O)O[C@@H]12	2356386397	HOHOANOBDHMAAQ-NMWLTDSUSA-N	348.395	1.378	30	1	EDEF	
C#CCN(C)C(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1	2356528558	ZDFLKMSLNWZTBQ-IRXDYDNUSA-N	343.427	1.038	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@](C)(O)C=C3C(=O)[C@]4(C)O[C@H]4[C@]3(O)C1=O)C2(C)C	2356781574	IWOUTWNBTMSJLV-XQZOWJJUSA-N	348.439	1.796	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NN)cc1	587918963	CTMINHUBVQCOHD-UHFFFAOYSA-N	336.800	1.900	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356574330	WJDJGSFANBTCOF-JDRXTOKYSA-N	342.369	1.218	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C=O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	2356726603	YEZQBXWOKOGXBM-JAPFSYNYSA-N	346.379	1.459	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@@H]4[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C/C1=O)[C@H]4O	95563677	FNEADFUPWHAVTA-OPXAPYACSA-N	346.379	1.322	30	1	EDEF	
CCOCCC/N=C\c1c(O)nc(=O)n(Cc2ccccc2)c1O	1779703117	GTTQRWAXCNSAQI-WQRHYEAKSA-N	331.372	1.548	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@H]1[C@H]2O)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	2356411471	PXZCGMKCJOVSST-IZKZJKKXSA-N	348.439	1.246	30	1	EDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C(=C)C(=O)OC)[C@H](OC(C)=O)[C@@H]12	2356383066	YBLQRFOQIFQRIO-ZUHXYLFWSA-N	336.384	1.522	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H](CC1=O)C(C)(C)[C@H]2[C@H](O)C3=O	101491358	LWOAEMJVKDXOEG-ZOWAPRDESA-N	344.407	1.472	30	1	EDEF	
CC(=O)NCCSC(=O)C=CCCC[C@@H](O)C=CC[C@H](C)O	2356433860	WWHBTBOQYHCJSL-DZGCQCFKSA-N	329.462	1.797	30	1	EDEF	
COC1=CC(=O)c2c(OC(C)=O)c3c(c(O)c2C1=O)C[C@@H](C)OC3=O	2356850170	QADZPCBQWKTAKP-ZCFIWIBFSA-N	346.291	1.328	30	1	EDEF	
O=C(/C=C/c1ccc(C2=NO[C@H](CN3CCOCC3)C2)cc1)NO	40395070	WMGJDDZLONBKAB-VFQAQYNWSA-N	331.372	1.030	30	1	EDEF	
CCCCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	1772647554	TVGHHSJVOULIEK-SFFUCWETSA-N	348.480	1.724	30	1	EDEF	
CN(C)c1ccc(CSC[C@H](NC(=O)CS)C(=O)O)cc1	1892777	JQWOOYHQTRGTRB-LBPRGKRZSA-N	328.459	1.485	30	1	EDEF	
N=C(NO)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1	27548024	KNGZDDMFCPNENL-UHFFFAOYSA-N	338.327	1.802	30	1	EDEF	
CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C1	1911586453	DPSIRDSGFAKFJF-XMTFNYHQSA-N	331.497	1.667	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C(F)=C/OC2=O	169338895	IMOBDMOEKOBTBM-BESNDCTMSA-N	338.287	1.076	30	1	EDEF	
NS(=O)(=O)c1ccc(/N=C/c2c(O)oc3ccccc3c2=O)cc1	101490021	MMQHHRSUNUIACA-GIJQJNRQSA-N	344.348	1.897	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(CNC3CC3)[C@@H]2F)C1=O	28868164	PQOMMALVHVKXBM-GJZGRUSLSA-N	336.338	1.624	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)CC[C@H]2O)[C@@H]2OC(=O)C(=C)[C@H]21	2356710132	MHDVLFZPAOBMJD-WLQXYJQWSA-N	348.395	1.282	30	1	EDEF	
C=C(C)[C@H]1CC(=O)C[C@@H]2C(=O)[C@H]3[C@H]4C(=C[C@H]12)C(=O)O[C@H]4C[C@@]3(C)O	238776791	YJJAMYDPWUFEHG-SSHFFLJRSA-N	330.380	1.596	30	1	EDEF	
C=CC[C@@]12CC(=O)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	169720447	VEPYWROVCOCOFE-GVNWIQEOSA-N	344.363	1.345	30	1	EDEF	
CSCC[C@@H](N)C1=N/C(=C\c2ccc(O)cc2)C(=O)N1CC=O	12503548	LJIOFGMVTCMLFG-JFBXQDQPSA-N	333.413	1.253	30	1	EDEF	in-vivo
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OC)[C@@H]1C5	100707052	IHYFELQIDWEWPW-MVJPYGJCSA-N	341.407	1.956	30	1	EDEF	
CNC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccc(F)cc21	28651467	OUDRJGLOARKNFF-RGEXLXHISA-N	349.435	1.414	30	1	EDEF	
C[C@@H]1CC/C(=N\Nc2ccc(O)cc2)c2ncc(C(=O)O)c(=O)n21	38153698	NSPASPOEVWQKMJ-JREUJCCOSA-N	328.328	1.818	30	1	EDEF	
O[C@H](CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCOCC1	43061752	CTJRFBKKRJJDED-WMEZLHQCSA-N	339.779	1.438	30	1	EDEF	
CN(C)/C=[N+]1/[C@@H](Cc2ccccc2)C(=O)O[B@-]1(F)c1ccccc1	299844892	KTWGOAJSPLOCHK-LDZAGWTGSA-N	326.180	1.573	30	1	EDEF	
COC(=O)c1cc(-c2ccc(/C=N/n3cc(O)[nH]c3=O)o2)ccc1O	169727427	MGEQSVWMRGIVRU-REZTVBANSA-N	343.295	1.516	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H]1O[C@@H](C)C[C@@H]1OC3=O	1857610614	ODLITKBPRSEDKS-XPVFSCPNSA-N	346.291	1.396	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]12C(=O)O[C@@H]3C[C@@H]1C(C)(C)CC[C@@H]2O	2356738604	WERAVKCWKIBKGM-PSHOKCFZSA-N	346.423	1.611	30	1	EDEF	
CC(=O)C1=C(O)C=C2Oc3c(C(N)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	14826789	WMUDGTRIBRRZBA-QGZVFWFLSA-N	345.307	1.023	30	1	EDEF	biogenic
C=C(C)[C@@H]1C(=O)C[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]12	95099242	BSVMBYATENQPHV-LMUXDAPWSA-N	346.423	1.334	30	1	EDEF	biogenic,in-vitro
CN(C)[C@H]1CCN(C(=O)c2cccc(C#N)c2)[C@@H]1Cc1cnn(C)c1	299841938	FGMOJWFQSJFNKU-ZWKOTPCHSA-N	337.427	1.679	30	1	EDEF	
NC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CCCCC1)C2=O	13556192	LLSQADLYLFJMJW-UHFFFAOYSA-N	343.383	1.778	30	1	EDEF	
CCN(C)Cc1ccc(CNCCN2CCN=C2C(C#N)C#N)o1	169714648	FLEDWBBEOWHTBX-UHFFFAOYSA-N	328.420	1.198	30	1	EDEF	
C[C@@]12C(=O)C=C[C@@H](O)[C@H]1[C@@]1(C)C[C@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]2O	2356393500	LKTKRRBZVXIDAL-WJGSQSTOSA-N	346.379	1.777	30	1	EDEF	
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@H]1c1ccccc1	27883266	WHLIRCKDCYUEBN-LBPRGKRZSA-N	325.390	1.841	30	1	EDEF	
C=C1C(=O)O[C@H]2C=C(COC(=O)C(C)C)CCC=C(CO)C(=O)C[C@@H]12	2356648233	TXZUNEFLWSLHBF-RDJZCZTQSA-N	348.395	1.882	30	1	EDEF	
CN(C)C(=N)N/N=C/c1ccc(-c2cn3ccsc3[n+]2C)cc1	26827348	LJMXTQCWUZXIMT-VCHYOVAHSA-N	327.437	1.912	30	1	EDEF	
C=C(C)[C@@H]1C(=O)C[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]12	95099241	BSVMBYATENQPHV-SKOVYTBMSA-N	346.423	1.334	30	1	EDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@H]1CC(C)=CC(=O)C=C(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	254077167	LXINRHXYVUTAMQ-VVLHAWIVSA-N	346.379	1.798	30	1	EDEF	
C=C1CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)C(=C)C)C1	2356387705	DXDWKQKQFCZAMH-HZMZCJTDSA-N	348.395	1.975	30	1	EDEF	
CC=C(C)C(=O)OC[C@H]1C2=C(C=CN1C=O)C(=O)C(C)=C(OC)C2=O	2356458943	VRZJVUPPQWDFAC-ZDUSSCGKSA-N	345.351	1.219	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356674585	NOZAJYKZMCFNFG-ZACQAIPSSA-N	348.395	1.593	30	1	EDEF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(C#N)c(C#N)cc2[nH]1	587204333	PWLNNWQKALVOMO-CQSZACIVSA-N	338.371	1.385	30	1	EDEF	
CC[N+]1([O-])C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	5140195	LJTKAUAKTFMWRP-UHFFFAOYSA-N	349.362	1.567	30	1	EDEF	world
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	101559489	DUQSSEQKLJQACA-FESGBCJUSA-N	348.395	1.878	30	1	EDEF	
Cc1c(O)ccc2c1[C@@](CC#N)(c1nccs1)N[C@H](C(=O)O)C2	963492360	QFKJXCLLUZVIDU-ZBEGNZNMSA-N	329.381	1.913	30	1	EDEF	
N#CCC(=O)Nc1cccc(CNc2c(C(N)=O)cnn3cccc23)c1	1772651832	NECJNGMFPYUUFX-UHFFFAOYSA-N	348.366	1.897	30	1	EDEF	
CC(=O)O[C@@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(C)=C(N1CC1)C3=O	13558533	PBZPCVHKUQXRLC-GFCCVEGCSA-N	342.351	1.667	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C(\C)OC2=O	169313403	FSAADCKCPUPCOH-SZWUGHQSSA-N	334.324	1.169	30	1	EDEF	
NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3cc(CO)ccc32)cc1	101216686	LDTVCPBBOXODRG-GHIJENOOSA-N	345.380	1.265	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccc(Cl)cc1	2356301499	ARRJFKSAOFIOSE-CVEARBPZSA-N	347.846	1.683	30	1	EDEF	
C[n+]1c(COc2ccc(/C=N/Nc3nc[nH]n3)cc2)cn2ccccc21	26824241	VZFPAKQYKMFVIK-KEBDBYFISA-N	348.390	1.907	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)[C@@H]2OC(=O)C(=C)[C@H]12	2356538240	WZPNWHQWBQGEJO-PLYMZZPJSA-N	346.379	1.632	30	1	EDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)O	2356393484	KZIDPEQFJTXYLP-WLDKFQNGSA-N	338.400	1.459	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826198	RAXXBLUAHMNNDW-XAEKMEBYSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
N#Cc1c[nH]c2c(NS(=O)(=O)c3ccc(C(N)=O)cc3)cccc12	27209876	JPFGPOZDARKBNR-UHFFFAOYSA-N	340.364	1.939	30	1	EDEF	
Cc1cc(F)ccc1COc1ccc(C(=O)NCC(=O)NO)cc1	28528722	VYTWLSNEGJPKHG-UHFFFAOYSA-N	332.331	1.948	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(C3CC3)[C@@H]2[C@@H]1F	28868131	HKRZQHGPIIHIJN-CABCVRRESA-N	338.354	1.872	30	1	EDEF	
C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	142909931	UDEWBHZYVLSYNN-OAHLLOKOSA-N	338.363	1.242	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	257412980	FCBQTMYJAQBXSK-AOXXEYRQSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CCN(CC)C[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)NCC#N	621428638	PSGLFMFDYQGJGK-AWEZNQCLSA-N	338.358	1.045	30	1	EDEF	
CO[C@@]12Oc3ccc(O)cc3[C@]1(O)C(=O)C=C(c1ccccc1)C2=O	1772633684	QJHUHEOIVVQFOE-OALUTQOASA-N	338.315	1.550	30	1	EDEF	
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccc2c(c1)OCO2	13612608	KQKVGJJOJHCKQA-UHFFFAOYSA-N	340.364	1.887	30	1	EDEF	in-vivo
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@@H](O)[C@@H]3C=CC(=O)[C@H](C)CCC4=O	2356825331	HCCZDBLWIXYZAQ-LQEPMLGKSA-N	346.379	1.466	30	1	EDEF	
C=CCN1C(=O)C(=Cc2ccc(O)c(OC)c2)C(=O)N(CC=C)C1=O	299854751	AMQOGZWODIWPDY-UHFFFAOYSA-N	342.351	1.947	30	1	EDEF	
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O	3779555	RIBYSHCVSQIIJE-HOTGVXAUSA-N	327.340	1.304	30	1	EDEF	investigational
C=C1[C@H](O)[C@@H]2O[C@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@]1(C)[C@H](O)[C@@H](O)[C@@]32C	2356684127	MADWPRPBKSYFMB-VBGGBNKWSA-N	334.456	1.875	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H](C(C)=O)[C@@H](O)[C@]12C	238753594	WMXSSRCBPAZAEH-HWOJHCLVSA-N	346.335	1.292	30	1	EDEF	
COc1ccc(-c2cc(CNC(=O)[C@H](CS)NC(C)=O)on2)cc1	95556866	YPKORLNWUFEPQP-HNNXBMFYSA-N	349.412	1.401	30	1	EDEF	
Cc1sc2c(c1C)CCN[C@]21COC(CN2CCOCC2)=CC1=O	963011409	PVJDCVCVVLDLJD-SFHVURJKSA-N	348.468	1.521	30	1	EDEF	
CC(C)(C)OC(=O)N[C@H](C=O)CCCCNC(=O)C(F)(F)F	13588607	YOFVFCMUTNTFLX-VIFPVBQESA-N	326.315	1.927	30	1	EDEF	
NC(N)=Nc1nc(-c2cccc(CNC(=O)C3CCC3)n2)cs1	13600772	XSDMBHSOCASICU-UHFFFAOYSA-N	330.417	1.526	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](C(=O)N2Cc3ccccc3C2)CN1	14949326	HRRDDUUHRLZHKI-ULQDDVLXSA-N	338.411	1.021	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@H]([C@@H](O)C[C@H]12)[C@H](OC(=O)C(C)=CC)C[C@@H]1O[C@]13C	2356426519	CRZKNXZRUVOWKC-IJSIWPFHSA-N	348.395	1.520	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100900123	XNBWKKYPKJHUKD-AXLMTQBOSA-N	346.379	1.268	30	1	EDEF	in-vitro
C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)/C=C(/C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	13585372	LXINRHXYVUTAMQ-UKKSPWLWSA-N	346.379	1.798	30	1	EDEF	in-vitro
C=C(C)C(=O)O[C@H]1C/C(C)=C/C(=O)/C=C(\C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	169359023	LXINRHXYVUTAMQ-DIYCYNTOSA-N	346.379	1.798	30	1	EDEF	
CCc1ncnc(N2CC[C@H](O)[C@H](C)C2)c1C#Cc1ccc(N)nc1	200069447	YRBCWXXSZXEIDU-DYVFJYSZSA-N	337.427	1.623	30	1	EDEF	
C=C1OCC2=CCN3CC[C@H](CC(=O)[C@H](C(C)C)[C@](C)(O)[C@]1(C)O)[C@H]23	2356485092	RXQLGDQKEYUJOR-JBCQCRMPSA-N	349.471	1.894	30	1	EDEF	
N#Cc1ccc(NC(=O)Nc2ccc(OS(N)(=O)=O)cc2)cc1	84670600	QEZZEWBRAXYKME-UHFFFAOYSA-N	332.341	1.785	30	1	EDEF	
C#CCn1c(-n2nccn2)nc2c(N)nc(C#CCCCCCC)nc21	142950200	RWMNMAZHKGFWDE-UHFFFAOYSA-N	348.414	1.944	30	1	EDEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N(S(C)(=O)=O)[C@H]2C#N)cc1	95898150	COUPNDMEVDHIHS-BBWFWOEESA-N	332.425	1.450	30	1	EDEF	
COc1ccc(-c2ccc(S(=O)(=O)NCC(=O)NO)cc2)cc1	1772588553	CSAOAWYZIGAFLB-UHFFFAOYSA-N	336.369	1.146	30	1	EDEF	
CCCCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330480	ZBQWYMZQPNAVBG-YFUQURRKSA-N	345.480	1.239	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100829565	JLJLRLWOEMWYQK-DJWNOFIWSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
O=CC(C=O)c1ccc(-c2nc3c(O)ncnc3[nH]2)cc1[N+](=O)[O-]	587262564	XIBHKIICJXHHFE-UHFFFAOYSA-N	327.256	1.115	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2[C@H]3C2(C)C)C1=O	27212765	RCFUEHJOOWJAGN-PRHODGIISA-N	330.340	1.746	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CC[N+](C)(C)CC2=O)[C@@H]1O	26286585	CSCCZXMNGDQPJG-IRXDYDNUSA-N	330.408	1.050	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(O)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@H]12	2356572390	ZWBCHKNHAZXPCM-HLTONANMSA-N	346.379	1.956	30	1	EDEF	
COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H]1O[C@]1(C)[C@H]3O	2356700342	IWIWVHVOMWICKF-CADBVGFASA-N	340.331	1.850	30	1	EDEF	
COc1cc(/C=N/NC(=N)NO)c(Br)c(OC)c1OC	26833948	UXBMTYBXHVWBPQ-LHHJGKSTSA-N	347.169	1.312	30	1	EDEF	
CCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1	169344616	QXLKQGMVXXPQKE-HRCADAONSA-N	326.441	1.242	30	1	EDEF	
CN1C(O)=C(C(=O)C=CC=CC=CC=CC=CC(=O)O)C(=O)[C@@H]1CO	2356400117	QKAOGZOGPGJVGY-ZDUSSCGKSA-N	345.351	1.066	30	1	EDEF	
C=CCCC(=O)NCCCN1CCc2nc(C(=O)NO)sc2C1	84759620	HLGIHLXAJWOAQC-UHFFFAOYSA-N	338.433	1.093	30	1	EDEF	
C#CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1ccc(Cl)cc1	2356299126	YDTTZUKEDWVHFW-GJZGRUSLSA-N	333.819	1.341	30	1	EDEF	
CC(C)[C@@H]1[C@H](O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@H]4O)CC[C@@]21C	2356687773	APKSCUXXPRKAAR-JEFJSJKNSA-N	345.439	1.844	30	1	EDEF	
C#CCN1CCc2nc3nc(N4CCCC4)c(C#N)cc3c(N)c2C1	84604055	MMPJDGQUUIZMGJ-UHFFFAOYSA-N	332.411	1.675	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	257412982	FCBQTMYJAQBXSK-GJBKUOIGSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CCn1cc(C(=O)O)c(=O)c2cc(C#N)c(N3CCNCC3)cc21	28767202	FBAUFTZKDYXZSZ-UHFFFAOYSA-N	326.356	1.001	30	1	EDEF	
C#CCOCn1c(Cc2cc(C)cc(C)c2)c(CC)c(=O)[nH]c1=O	27644676	OSYLWZQRALKZFQ-UHFFFAOYSA-N	326.396	1.914	30	1	EDEF	
CC(=O)C1=COC[C@H]2[C@@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H](C[C@@H]12)N3	34245510	JUWMPKQYUSKQSY-KWJBKDRPSA-N	338.407	1.771	30	1	EDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C/C=C(/C)C(=O)/C=C/[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@@H]12	238763693	NFIYJMSMCPHBGU-BJRONIONSA-N	348.395	1.878	30	1	EDEF	
CC(C)(SCc1ccccn1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28563090	RYZOESTYPHSCPV-FPMFFAJLSA-N	336.436	1.883	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)C(=O)C[C@@H]12	101413811	TXZUNEFLWSLHBF-UZBZFLIQSA-N	348.395	1.882	30	1	EDEF	biogenic,in-vivo
C[C@@H](NC(=O)[C@@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)O	26946050	GUCVFMVKCYXYNT-KKOKHZNYSA-N	328.434	1.055	30	1	EDEF	
C=C1[C@H]2C[C@@H](O)C(C)(C)[C@]2(O)[C@@H](O)C[C@@]23C[C@H](CO)[C@@H](CC[C@@H]12)C3	2356523953	KWNGMNJFOYIPHB-WPBNQEABSA-N	336.472	1.860	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356549556	GMPAIJGBZPIKAZ-JZAWBGDQSA-N	348.395	1.590	30	1	EDEF	
CCn1cnc2ccc3nc(/C(N)=N/CCN(C)C)sc3c2c1=O	38143439	HGHNNYBSCFYUDU-UHFFFAOYSA-N	344.444	1.293	30	1	EDEF	
CS(=O)(=O)c1cccc(-c2[nH]c3nc(N)nc(O)c3c2C#N)c1	299833539	PVQLXRDCBZHGTO-UHFFFAOYSA-N	329.341	1.188	30	1	EDEF	
O=C(N[C@@H](CS)C(=O)O)c1cccc2c(=O)c3ccccc3[nH]c12	5889640	COAVEVYXKMFUPQ-ZDUSSCGKSA-N	342.376	1.794	30	1	EDEF	
COC(=O)[C@@]1(O)C(OC)=C(OC)C(=O)C1=C(O)C=Cc1ccccc1	2356756264	MFADRUJZFWHVAZ-SFHVURJKSA-N	346.335	1.503	30	1	EDEF	
CCc1c(OC)cc2c(c1O)C(=O)C1=C(C[C@](C)(O)[C@H](O)C1)C2=O	238783375	BAJJMRGKKYSMIS-ACJLOTCBSA-N	332.352	1.545	30	1	EDEF	
C=C1C(=O)O[C@H]2/C=C(\C)C(=O)/C=C\[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	685935972	DUQSSEQKLJQACA-MZQLSRQESA-N	348.395	1.878	30	1	EDEF	biogenic,in-vitro
CN=C1N=C(Nc2nc(Cc3ccc4c(c3)OCO4)cn2C)C(=O)O1	1857654186	JHNXSUBSCXIDRG-UHFFFAOYSA-N	341.327	1.093	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100204787	BKBYHSYZKIAJDA-LPEMZMRWSA-N	348.395	1.251	30	1	EDEF	in-vitro
CCCCOc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	103186170	UPGFPZXLYKOWBN-UHFFFAOYSA-N	327.772	1.867	30	1	EDEF	
C[C@@H]1C[C@@H]2O[C@H]2C[C@@H](O)C=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	2356490621	PDABOOGSLAXXJV-RCYILOBPSA-N	348.351	1.233	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356621301	VFEDDVSXVXKPDJ-VCAVQLRYSA-N	346.379	1.488	30	1	EDEF	
CC=C(Br)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O	2356722846	RKJJPBKKHSHSSQ-QCZZGDTMSA-N	327.174	1.867	30	1	EDEF	
CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@]23O[C@@]12C(=O)c1c(O)cccc1C3=O	2356754900	ZWOJCPOIYCQLQX-DUIKLYPQSA-N	344.319	1.162	30	1	EDEF	
COc1c2c(cc3c1OCO3)[C@]13CCN(C2)[C@H]1C[C@H](OC)[C@@H]1O[C@@H]13	238779326	XHXKHSUJQVCHTA-HSWNMKBWSA-N	331.368	1.436	30	1	EDEF	
C=CCN(CC=C)C(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C	209056625	AMCLGYFUNCFYNN-JKIFEVAISA-N	328.416	1.395	30	1	EDEF	
O=c1cc(CSc2nncn2/N=C/c2ccc(O)cc2)occ1O	1772601151	ARIZCHSVNAXZGH-UBKPWBPPSA-N	344.352	1.817	30	1	EDEF	
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCC)[C@H](F)C(=O)NO	13587650	NTCQCOBGYBHZDY-AGIUHOORSA-N	345.415	1.154	30	1	EDEF	
COc1ccc(-n2nc(C(=O)NO)c3c2-c2c[nH]nc2CC3)cc1	14945835	BUADSBAYKOIBKA-UHFFFAOYSA-N	325.328	1.489	30	1	EDEF	
CO[C@@H]1C=C[C@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5	155934398	VRSAGYCUMFTLNI-XEKGUZQTSA-N	327.380	1.985	30	1	EDEF	
C[C@H]1C/C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c2cc(O)cc(O)c2C(=O)O1	100201387	PVEKMPNUMRVXDU-XKHJMPRUSA-N	348.351	1.297	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNS(C)(=O)=O)C=C1C	2356309886	WLXRRODRTQMVFM-ARFHVFGLSA-N	340.489	1.530	30	1	EDEF	
CCCCCCCCCCCC(=O)NC[C@@H]1NN[C@H](C)[C@@H](O)[C@H]1O	53243883	BHOTWBNLPKUPFQ-ATLSCFEFSA-N	343.512	1.610	30	1	EDEF	
CC[C@H](C)[C@]1(O)O[C@@H]2C[C@H]3OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	2356509951	HWPGJJYBUBFFBD-KRCFFUKCSA-N	348.395	1.870	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)c1	72106072	LRBXNYOCVWAKOI-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1ccccn1)C(=O)N2	1772590769	UYAPRPGLWYPUBC-GIJQJNRQSA-N	338.396	1.544	30	1	EDEF	
C=C1c2c(ncn(C[C@@H](O)COc3ccccc3)c2=O)OC1(C)C	103252109	PELUIBMJZKBVGZ-CYBMUJFWSA-N	328.368	1.867	30	1	EDEF	
Cc1cc2nc3ccc(/C(O)=N/c4nnn[nH]4)cn3c(=O)c2s1	27625854	UWUZGKXEQXWYDR-UHFFFAOYSA-N	327.329	1.367	30	1	EDEF	
COc1ccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c(=O)c1	27553920	DMODZMSQFDCWMV-SJORKVTESA-N	326.352	1.850	30	1	EDEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1	2356578821	HYQLBUHERBRGKE-LLSVLNMXSA-N	328.792	1.277	30	1	EDEF	
Cc1cccc2cc(C#N)c(NCCNC(=O)CCC(=O)O)nc12	40010104	XLTPTLMVGNWDBS-UHFFFAOYSA-N	326.356	1.808	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800026	BQOOPWCLYXZXSL-YBLNNVBASA-N	348.395	1.251	30	1	EDEF	in-man
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)C[C@H]1C(C)(C)CC[C@@H]2O	238748538	VPZCKRKZFRCZMX-WXOFPYSHSA-N	348.439	1.405	30	1	EDEF	
C=CCOC(=O)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O	95596918	TYTDTDTVRLSINR-HIFRSBDPSA-N	347.367	1.916	30	1	EDEF	
C=CCOC(=O)[C@@H](NOS(=O)(=O)c1ccc(C)cc1)C(C)C	58581046	KDOKIFJLVRPYCS-AWEZNQCLSA-N	327.402	1.959	30	1	EDEF	
C[C@@H]1C[C@@H]2C[C@@H]3C=C4C(=O)C[C@@H](C[C@@H](O)C[C@@H]3C=C2C1=O)OC4=O	2356539635	VCISIVPOGXNIMU-UCKQBZRPSA-N	330.380	1.740	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C/[C@@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21	139189721	PFYGZFNFCAIMPK-ROYNZRMPSA-N	348.395	1.592	30	1	EDEF	
CC[C@H](C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(C)=O)[C@@H]1C(C)C	2356558281	RZTGUKIUZAJSPI-YDEYXMKJSA-N	326.389	1.650	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC3=NCCCN3)cc2)cn2ccccc21	20216	FEZADGDXDMPUOD-LPYMAVHISA-N	333.419	1.704	30	1	EDEF	
O=C(NO)c1nc([N+](=O)[O-])cn1Cc1ccc(OC(F)(F)F)cc1	1772620244	AIPYROBBVHBOBD-UHFFFAOYSA-N	346.221	1.857	30	1	EDEF	
CCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1	5650696	QQEFLVAOLVLVTK-UHFFFAOYSA-N	327.340	1.987	30	1	EDEF	
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1	4238620	PAGVDJVJOBWCTQ-UHFFFAOYSA-N	348.410	1.951	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@H](OC)[C@H](C)OC3=O	2356398590	WPHIVUBMBWBSCK-AANKLQPISA-N	334.280	1.254	30	1	EDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccco1	2356823717	GNZPLBRHNAKJPX-VNQPRFMTSA-N	343.427	1.595	30	1	EDEF	
CN(Cc1nc2ccc(O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929247	RTCSRSHJJYXNAE-UHFFFAOYSA-N	342.380	1.961	30	1	EDEF	
N#CCN1C(=O)N(Cc2cccnc2)S(=O)(=O)c2cscc21	5933504	ZJSSIJMWNIOVIU-UHFFFAOYSA-N	334.382	1.798	30	1	EDEF	
COc1cc([C@H](C#Cc2cnc(N)nc2N)OC)cc(OC)c1OC	14968161	NNNYFCIIRWDOAU-LBPRGKRZSA-N	344.371	1.406	30	1	EDEF	
COc1cccc(CNC(=O)c2nc3ccc(C#N)cc3c(=O)[nH]2)c1	150136145	CHFPYKCGXBJWBP-UHFFFAOYSA-N	334.335	1.733	30	1	EDEF	
COc1ccc(CCc2cc(=O)c3c(o2)[C@H](O)[C@H](O)[C@H]2O[C@H]32)cc1	2356389984	NCTQHEIGOUNMQS-CYGHRXIMSA-N	330.336	1.281	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(CC[C@H](O)C(C)(C)[C@H]1CO)COC3=O	2356550073	BBTJIIHQEYXNCL-ZUXYTCKRSA-N	348.439	1.861	30	1	EDEF	
CCCCCCCCC=C[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@@H](O)[C@H]2O	2356817161	DIGMLNWYVRXXAT-HILJTLORSA-N	326.433	1.446	30	1	EDEF	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OC(C)C)C=CC2=O)cc1	71295337	YOHOLEQCEKWVSQ-CVEARBPZSA-N	340.397	1.976	30	1	EDEF	
CC[N@+]1([O-])C=C(C(=O)O)C(=O)c2cc(F)c(N3CCN(C)CC3)cc21	255985413	LJTKAUAKTFMWRP-NRFANRHFSA-N	349.362	1.567	30	1	EDEF	world
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257574432	VSDJZJDZDIIVFU-NKXSKGQQSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
O=C(CNS(=O)(=O)c1ccc(COc2ccccc2)cc1)NO	95586639	ICMQRDFDQPNBDB-UHFFFAOYSA-N	336.369	1.049	30	1	EDEF	
NC(N)=N/N=C/c1c(-c2ccccc2[N+](=O)[O-])nc2sccn12	13219897	SZOKNYRTKRGJMD-FRKPEAEDSA-N	329.345	1.578	30	1	EDEF	
CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccccc21	1857576518	XTNNORMRVRBNIN-JXAWBTAJSA-N	330.369	1.127	30	1	EDEF	
Nc1ccc(C#Cc2ccc(C(=O)N3CCC[C@H]3C(=O)NO)cc2)cc1	1857614438	RFPJGYPXKUESQA-SFHVURJKSA-N	349.390	1.779	30	1	EDEF	
C[C@H](O)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@H]3[C@](C)(O)C2=CC1	2356821708	GDXVZSSBJVVAEF-MIBCPZNCSA-N	347.411	1.253	30	1	EDEF	
NC(N)=NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	36107574	QUEZPMXFQPCLTI-UHFFFAOYSA-N	341.155	1.015	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]12C	13339188	UAGDSHSRQZJWSQ-QCXNLFPQSA-N	348.395	1.424	30	1	EDEF	biogenic
O=C(CCCCCN1C(=O)N[C@]2(CCCc3ccccc32)C1=O)NO	1857748687	UHIDZSWWBSOOGQ-SFHVURJKSA-N	345.399	1.836	30	1	EDEF	
O=C(O)CC[C@H](C[PH](O)(O)/C=N/Cc1ccccc1)C(=O)O	101009476	XBFQVPZQFQGXOO-JXCQQFQQSA-N	329.289	1.345	30	1	EDEF	
O=C1C=CC(=C2NNC(=S)N2c2ccc3c(c2)OCCO3)C=C1	104020354	QHUKXNHBIJXLIU-UHFFFAOYSA-N	327.365	1.564	30	3	EDEF	
CCCCCCC[C@H](O)/C=C/[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	44416957	XDVNOKOPZHBIMT-QWLPNDPQSA-N	325.405	1.055	30	1	EDEF	
C[C@H]1CC(=O)C2=C(C=C[C@]3(O)[C@@H](O)c4c(O)cccc4[C@H](O)[C@@H]23)C1	238742413	IRLRPBXQVUPYFT-ILWMUZIKSA-N	328.364	1.685	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C(=O)[C@H]3O	95919446	DDRVUIANJNYFMM-INWTTWQBSA-N	348.439	1.246	30	1	EDEF	biogenic,in-vitro
N#Cc1cc2nc([C@@H](N)Cc3cccc(C(N)=O)c3)[nH]c2cc1C#N	587260556	UGJYBROFXRBJDI-AWEZNQCLSA-N	330.351	1.648	30	1	EDEF	
COc1ccc(/N=C2/N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1Cl	4598008	RGMVPSKSQSSKSW-ONGXEEELSA-N	332.834	1.838	30	1	EDEF	
CCOCn1c([C@@H](C#N)c2cc(C)cc(C)c2)cc(=O)n(O)c1=O	1857585792	AFWKKTOYWFFWEX-AWEZNQCLSA-N	329.356	1.514	30	1	EDEF	
CCCCCCCNC(=O)C[C@H](C)NC(=O)[C@H](O)C(C)(C)CO	1857602686	HUZOJBWWYRXCAG-ZFWWWQNUSA-N	330.469	1.347	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@@](O)(O2)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356392874	RLZCMPYLILLRSS-QGRWZNMESA-N	346.379	1.956	30	1	EDEF	
C=C1[C@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)C[C@@H](O)C[C@@]14OC2=O	100774682	LFUHRHARIGPIGN-GNAUZDSCSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)C(=O)C[C@@H]2O)[C@H]2OC(=O)C(=C)[C@@H]21	2356538239	WZPNWHQWBQGEJO-NOGCVJDZSA-N	346.379	1.632	30	1	EDEF	
C[C@H]1CC(=O)[C@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	38928887	HRKDTQUJICJRIH-ZTVZIWKOSA-N	340.331	1.099	30	1	EDEF	in-vitro
CNc1ncc(C#Cc2cc(Cl)ccc2OC)c(C(=O)OC)n1	587903303	OAFSYSSBPLPBCT-UHFFFAOYSA-N	331.759	2.367	30	1	EDEF	
O=CNC(=Cc1ccc(O)c(O)c1)C(=O)Cc1ccc(O)c(O)c1	2356723147	ZKEKOVITAXRSLQ-UHFFFAOYSA-N	329.308	1.408	30	1	EDEF	
N[P@](=O)(OCC1=CC(=O)c2ccccc2C1=O)N1CCOCC1	13558336	HVSVAVPXOGGQIM-QHCPKHFHSA-N	336.284	1.408	30	1	EDEF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(=O)NO	14946065	VSKALEKCQDNBLU-SNVBAGLBSA-N	340.323	1.514	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)CC)[C@H]12	2356590099	DJLNFYNRDOIZDJ-KJSPGLNBSA-N	336.384	1.665	30	1	EDEF	
C[C@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1	2356806542	VUWQVSPTFMKLPM-YGRLFVJLSA-N	330.344	1.110	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]12C	238752009	AZDQTPBNSLBVFG-GTPBXFKWSA-N	348.395	1.282	30	1	EDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](Cn3cc(CO)nn3)[C@@H]2CC1	95560237	GPACYGPCQUVRPT-XAIPBDPLSA-N	347.415	1.606	30	1	EDEF	
CN(Cc1ccc(-c2ccccc2)cc1)S(=O)(=O)CC(=O)NO	7721	JRSWWKMJUIACDX-UHFFFAOYSA-N	334.397	1.621	30	1	EDEF	
CCC[C@H]1[C@@H](c2ccccc2)[C@]2(C#N)C(=O)N[C@]1(O)CC2(C#N)C#N	101192723	BJHORRYYTAYWKY-SFUIVIKGSA-N	334.379	1.952	30	1	EDEF	
C=C1C[C@H](OC(=O)C(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]21CO1	2356465733	FOMHPECKWLAUSD-CZHLWCSKSA-N	348.395	1.378	30	1	EDEF	
Cc1c(O)ccc2c1[C@](CC#N)(c1nccs1)N[C@H](C(=O)O)C2	963492093	QFKJXCLLUZVIDU-MEDUHNTESA-N	329.381	1.913	30	1	EDEF	
C[C@@H](O)[C@@H](O)[C@@H](O)C(/C=N\Nc1ccccc1)=N/Nc1ccccc1	17160427	LUUVKBNRGZNGPZ-SCECYBAJSA-N	342.399	1.655	30	1	EDEF	
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1	4238384	KELDEYKYJNMKCP-UHFFFAOYSA-N	338.346	1.972	30	1	EDEF	
C=C(CO)[C@@H]1CC[C@@](CC(=O)c2cc(O)ccc2O)(C(=O)OC)O1	2356414679	NNWFNIAYBDEVTF-DOTOQJQBSA-N	336.340	1.310	30	1	EDEF	
Cc1ncc(COP(=O)(O)O)c(/C=N/CCCCCN)c1O	58633064	NPYALNYUWCUSTP-OVCLIPMQSA-N	331.309	1.253	30	1	EDEF	in-vitro
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc([N+](=O)[O-])ccc2=O)[C@@H]1O	27555768	ABNPVTXFWHVZDM-CVEARBPZSA-N	341.323	1.749	30	1	EDEF	
COc1cc2c(c(O)c1OC)C(=O)C[C@@H]([C@@]1(O)C=CC(=O)CC1)O2	2356616679	CKKVFHZSGFGFOK-SUMWQHHRSA-N	334.324	1.393	30	1	EDEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)nc1	72126286	FIWLGYXCRGEOBM-UHFFFAOYSA-N	343.259	1.297	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C(F)=C\OC2=O	169338891	IMOBDMOEKOBTBM-LSUWWSNPSA-N	338.287	1.076	30	1	EDEF	
N#Cc1ccnc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)c1	1857595930	QZIQWVCJKAINRT-SJORKVTESA-N	332.367	1.386	30	1	EDEF	
CCCCCCCC[C@H](O)C=CC1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@@H]1O	2356874853	ZVSANRKMQKUFGR-TUWRNDLFSA-N	326.433	1.446	30	1	EDEF	
Cc1nc(NCC#N)nc(-n2c(Nc3cc[nH]n3)nc3ccccc32)n1	71388863	XPLCDRVACNNQQT-UHFFFAOYSA-N	346.358	1.921	30	1	EDEF	
N#Cc1cc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)ccn1	1857559031	YEHKUJCPSAWOMO-SJORKVTESA-N	332.367	1.386	30	1	EDEF	
C=C1c2c(ncn(C[C@H](O)COc3ccccc3)c2=O)OC1(C)C	103252107	PELUIBMJZKBVGZ-ZDUSSCGKSA-N	328.368	1.867	30	1	EDEF	
Cn1cc(/C=C2\C(=O)NN=C2c2cnns2)c2cc(C#N)ccc21	28955000	FWORIRVHTUHCLZ-XGICHPGQSA-N	334.364	1.819	30	1	EDEF	
COC(=O)C(Cc1c[nH]c2c(C=C[C@](C)(O)CO)cccc12)=NO	2356481433	PZXIJQKQPJKPLE-KRWDZBQOSA-N	332.356	1.470	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2[C@H](O)CC(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238754718	OYBRIQSXJOQPQF-PHPOFCCKSA-N	346.379	1.058	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H]1[C@@H](O)[C@@H]2O)[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356498225	NAJAPJJKLLFJJT-AOZRDDKRSA-N	348.439	1.246	30	1	EDEF	
CCO[C@@H]1[C@@]23C=CC(=O)C=C2OC[C@]1(O)Cc1cc(O)c(O)cc13	59588351	JAQOSWICSBKHMY-RCCFBDPRSA-N	330.336	1.081	30	1	EDEF	biogenic,in-vitro
C[C@H]1OC(c2ccccc2O)=N[C@H]1C(=O)N(O)CCc1cnc[nH]1	2356806541	VUWQVSPTFMKLPM-QMTHXVAHSA-N	330.344	1.110	30	1	EDEF	
O=C1CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1	29044121	SAOOIMQYHXRKKB-OMCISZLKSA-N	329.268	1.236	30	1	EDEF	
N#CCCCC#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	45364886	LANBKFYADNPQNY-OAHLLOKOSA-N	349.346	1.133	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](CC[C@@H]4[C@](C)(CO)C[C@@H](O)C[C@@]34C)([C@H]1O)[C@@H]2O	238780279	CUGVUJOOXAEVRT-OXCRUVLYSA-N	336.472	1.860	30	1	EDEF	
Cc1cc(=O)nc(S(=O)(=O)/N=C(\O)Nc2cccc(Cl)c2)[nH]1	1656526	DTQNXDZXJCLOSE-UHFFFAOYSA-N	342.764	1.447	30	1	EDEF	
CS(=O)(=O)[C@@H](C#N)Cc1cccn1S(=O)(=O)c1ccccc1	64704919	UZMTYUHYZMVHKE-CQSZACIVSA-N	338.410	1.204	30	1	EDEF	
NC(=O)[C@@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO	29135299	KJHGYXBQRZPENB-APWZRJJASA-N	340.379	1.805	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)[C@@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	95884418	LUUQJBCYJIHGPD-JSSOEENTSA-N	348.395	1.138	30	1	EDEF	
C[C@@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccc2c(c1)OCO2)C(=O)O	26022402	YTRPXIHOSWEQIT-NGZCFLSTSA-N	325.386	1.654	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)C=CC5=O)[C@]3(C2)[C@@H]1O	101085354	AYICIQWCTWRIFH-NGYCEFQISA-N	346.423	1.181	30	1	EDEF	
O=C1C2=C3[C@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=CC1=O	2356866847	WHWVGZSBCXVEFS-DYQUMOPUSA-N	337.404	1.656	30	1	EDEF	
C=CCN1C[C@@H](COc2ccc(OC)cc2)OCCS1(=O)=O	72140787	BXUAHNYOXOEBBK-HNNXBMFYSA-N	327.402	1.291	30	3	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454938	RAXXBLUAHMNNDW-MTVNJVDJSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
C=CC(C)(C)c1[nH]c2ccccc2c1[C@H](O)[C@@H]1NC(=O)[C@H](C)NC1=O	299866909	WWTLLWSFFUIRKA-LKTVYLICSA-N	341.411	1.668	30	1	EDEF	
CCC(=O)C(C)=C[C@H]1Oc2c(cc(O)cc2NC(=O)CO)CC[C@@H]1O	2356323565	CYYOWCJHSDSDCW-JKSUJKDBSA-N	349.383	1.303	30	1	EDEF	
C=CCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	28569950	YSNCKDGHDMARNX-HSFUPAIVSA-N	346.464	1.500	30	1	EDEF	
COC1=CC(=O)c2c(c(O)c3c4c(cc(=O)oc24)O[C@@H](C)C3)C1=O	14827824	JMMRESLYFSCKQJ-LURJTMIESA-N	328.276	1.731	30	1	EDEF	biogenic
C=CCN1C(=O)S[C@H](Cc2nc3cc4nc(O)[nH]c4cc3[nH]2)C1=O	587037968	BKBNXRLSKDPYCH-LLVKDONJSA-N	343.368	1.937	30	1	EDEF	
NC(N)=N/N=C/c1c(-c2cccc([N+](=O)[O-])c2)nc2n1CCS2	5974054	PLYYCHVPFFXDKP-FRKPEAEDSA-N	331.361	1.171	30	1	EDEF	
CCCCCc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	13763053	DHWYVJVUUJHLQY-UHFFFAOYSA-N	325.434	1.545	30	1	EDEF	
CCC(=O)C(C)=C[C@H]1Oc2c(cc(O)cc2NC(=O)CO)CC[C@H]1O	2356323564	CYYOWCJHSDSDCW-HZPDHXFCSA-N	349.383	1.303	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1cc(F)cc(F)c1F)C(=O)NCC#N	82064974	TUYBMKOLZVCEJG-LBPRGKRZSA-N	327.306	1.888	30	1	EDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	169310703	KNZUCVGOSRJZOV-CPGCKXNYSA-N	330.384	1.179	30	1	EDEF	
CC1=CC(=O)/C(=C(/C)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O1	103208957	CWHGYIQUNVZLLT-MDWZMJQESA-N	348.271	1.723	30	1	EDEF	
NC(N)=Nc1ncc(Cl)cc1OCC(=O)NCc1ccccc1	13436540	JNNGOPFAVICGFT-UHFFFAOYSA-N	333.779	1.335	30	1	EDEF	
Cc1cc2ccc3c(c2c[n+]1[C@@H](CO)C(=O)O)O[C@@H](C(C)(C)O)C3	14636653	MGBWJZUUFPUYEF-LSDHHAIUSA-O	332.376	1.128	30	1	EDEF	
N#Cc1cccc(-c2cc(=NC(=O)[C@]3(F)CCCN(C#N)C3)[nH]o2)c1	1857543234	MDZZKPWYYWJXHT-KRWDZBQOSA-N	339.330	1.859	30	1	EDEF	
CN(C)CCCC[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N	1857752796	XWTGZBUGLVBBFI-HNNXBMFYSA-N	334.395	1.296	30	1	EDEF	
CC1=CC(=O)C=C/C1=C1\C=C(C(=O)NCc2ccc(F)cc2)NN1	104136508	XFNNRPSUYHAVBE-NXVVXOECSA-N	325.343	1.773	30	3	EDEF	
C=CCc1cc(CC(N)=O)ccc1OC[C@H](O)[C@@H](C)NC(C)(C)C	28768098	PEVFUYIITVZKSE-CJNGLKHVSA-N	334.460	1.959	30	1	EDEF	
COc1cc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)ccc1[N+](=O)[O-]	195522920	VOTGCDYRXCFKHZ-XVNBXDOJSA-N	339.112	1.717	30	1	EDEF	
Cc1cccc(/C(=N/O)[C@H](O)CN2CCN(c3ccccn3)CC2)c1	84623687	ICPYNMWGXFFVKR-DPPKGPFUSA-N	340.427	1.751	30	1	EDEF	
CC(=O)N(C)C1=C(N2CCN(C)CC2)C(=O)c2ccccc2C1=O	169303063	VIQVDFDJMHSPHO-UHFFFAOYSA-N	327.384	1.003	30	1	EDEF	
C=C(C(=O)O)[C@H]1C[C@@]2(O)[C@@](C)(O)CCC[C@]2(C)C[C@@H]1OC(C)=O	1857765004	PGELNWLHHRUUCW-FITYOTRXSA-N	326.389	1.641	30	1	EDEF	
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100385110	FLEJLFCEMOMGJU-YKGIRWKNSA-N	327.428	1.176	30	1	EDEF	
NS(=O)(=O)c1ccc(C/N=C(\O)C(F)(F)C(F)(F)F)cc1	26392201	JTNKSIGOUTURRR-UHFFFAOYSA-N	332.250	1.988	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](C=C[C@@H]3C[C@@H](O)C[C@H]4CC(=O)C(=C[C@H]32)C(=O)O4)C1=O	2356691948	BYUKEFZLYIFNCB-PQINQVSRSA-N	330.380	1.596	30	1	EDEF	
CS(=O)(=O)Nc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	586950867	OSSVEZAYDSKOHX-UHFFFAOYSA-N	339.340	1.086	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2[C@](C)(C[C@@H]1OC(C)=O)[C@@H](O)CC[C@@]2(C)O	2356556966	VDEOYVNIVWHZLJ-OZINRZGZSA-N	340.416	1.586	30	1	EDEF	
C=CC[C@]1(C(=O)N(C)C)COC(c2ccc(OCCCO)cc2)=N1	36375757	OBXDZYYEMFOMMC-GOSISDBHSA-N	332.400	1.628	30	1	EDEF	
N#C[C@@H]1[C@@H](O)CCC[C@@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	222969416	FKJBQRCKTBINOO-QEJZJMRPSA-N	325.372	1.951	30	1	EDEF	
O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O	40425072	CUGFLOKHGAUBLN-UHFFFAOYSA-N	325.280	1.851	30	1	EDEF	
CS(=O)(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897464	CRXSCSOEZCOBCF-YESZJQIVSA-N	330.409	1.060	30	1	EDEF	
C[C@@](CCc1cnn(-c2ccccc2)c1)(C(=O)NO)S(C)(=O)=O	95555360	KJIYXYMJPYCDNR-OAHLLOKOSA-N	337.401	1.114	30	1	EDEF	
N#Cc1nc2nc(CSc3nnc(S)s3)[nH]c2nc1C#N	587026138	VBTPASLXBRGGCY-UHFFFAOYSA-N	332.399	1.529	30	1	EDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2C[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(C)O	2356393483	KZIDPEQFJTXYLP-RPQYOCSHSA-N	338.400	1.459	30	1	EDEF	
CN(C)S(=O)(=O)Nc1cccc(/C(=N/O)c2cccc(N)c2)c1	27417428	VGXBHUZUHYRHMR-BMRADRMJSA-N	334.401	1.714	30	1	EDEF	
CNS(=O)(=O)NCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	586943308	ZUCMQGWXEIMUAC-UHFFFAOYSA-N	333.295	1.007	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N\CCc2ccc(O)c(O)c2)C[C@@H](C(=O)O)N1	1531190	PDKFHZWVCCZUIF-WPJLFRKISA-N	346.339	1.053	30	1	EDEF	in-vitro
CCC[C@@H]1[C@@H](c2ccccc2)[C@]2(C#N)C(=O)N[C@]1(O)CC2(C#N)C#N	101192718	BJHORRYYTAYWKY-RGCFKVTRSA-N	334.379	1.952	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)[C@H](O)C[C@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356481927	BCGZTGLPBABUTF-BEMWHVPJSA-N	348.395	1.280	30	1	EDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	2356560666	ZUVKMJVHYBUAHI-FGTMMUONSA-N	332.352	1.687	30	1	EDEF	
CO[C@]1(C)O[C@@H]2[C@@H](O[C@@]1(C)OC)C(=O)C=C1COC(C)(C)O[C@H]12	73388003	WXGLEUFDUQHNBL-YCLREWFLSA-N	328.361	1.156	30	1	EDEF	
CCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=N	5501543	QPNHPZIAZYHYSS-VIFPVBQESA-N	330.344	1.255	30	1	EDEF	
COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)cc(OC)c(C)c3O2)=CC1=O	59778102	JBSVSRAOSBYWPO-HNNXBMFYSA-N	344.319	1.652	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)C=CC(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2O)[C@@H]1O	2356818112	DQPFXVZYBRHOPE-KYMLSVGUSA-N	348.439	1.556	30	1	EDEF	
C=CC[C@@H]1Oc2cc3c(=O)c(C(=O)O)c[nH]c3nc2N2CCC[C@@H]12	36471711	QSIVMIATOWAMAS-RYUDHWBXSA-N	327.340	1.927	30	1	EDEF	
CC(=O)O[C@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12	11612916	ISRXILAUXSHNIP-DNECLXCNSA-N	329.352	1.647	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356396930	ALWQOVLJKBURDP-QWFPDBFBSA-N	348.439	1.246	30	1	EDEF	
Cc1nc2n(c(=O)c1C(N)=O)[C@@H](C)CC/C2=N/Nc1ccccc1	100761198	GRBZOZQWZZDICK-WSQCXWABSA-N	325.372	1.822	30	1	EDEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1cccs1)[n+]2[O-]	103147769	ZXZUWOQAZVXCHZ-UHFFFAOYSA-N	342.336	1.301	30	1	EDEF	
CCCCCCC[C@H](O)C=C[C@H]1[C@H]2OC(=O)[C@@]1(O)C(=O)N[C@H]2C	2356660968	XDVNOKOPZHBIMT-DEEHTKSCSA-N	325.405	1.055	30	1	EDEF	
OC[C@@](O)(C#Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	14829682	LGCFSSZSOXPIJR-LJQANCHMSA-N	340.331	1.462	30	1	EDEF	biogenic
CN(Cc1nc2cnncc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929637	XDHDAHBLYHUVIR-UHFFFAOYSA-N	328.357	1.045	30	1	EDEF	
CCCCCC=CC1=C(CO)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@H]1O	2356417442	BAJVQMTZYHWAMD-QSUVVDIXSA-N	338.444	1.852	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(CO)CC[C@H](OC(=O)[C@]4(C)CO4)[C@@]3(C)CC[C@H]12	2356646081	PDGYHHFWUZYXNN-XIBLETAISA-N	348.395	1.668	30	1	EDEF	
CCC#CCN1CCC[C@@H]1CNC(=O)[C@@H]1COc2ccccc2O1	84729275	VZFZXPHNFXEVRV-QAPCUYQASA-N	328.412	1.820	30	1	EDEF	
Cc1cc(C)[n+](CC(=O)Nc2ccccc2S(N)(=O)=O)c(C)c1	13804268	BQNWLNDBURYSQO-UHFFFAOYSA-O	334.421	1.185	30	1	EDEF	
C[C@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@H]32)C1=O	13905255	YXFMASNVZMRTIE-ZEWNBTGHSA-N	327.340	1.168	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)OC[C@]32C(=O)[C@H]3[C@@H]([C@H]2CO)C3(C)C)[C@@H]1O	169669458	QQYOAJNFMASILS-JKRWLICGSA-N	346.423	1.326	30	1	EDEF	
C=CCOC(=O)[C@H]1C(C)=Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccccc1	169686797	SWEAHLXDFCYSCV-QWHCGFSZSA-N	339.351	1.647	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)[N@]3[C@@]24C=C(O)C1=O	1857582805	JHQXILBWKAUJFN-JSJLGNTGSA-N	339.347	1.709	30	1	EDEF	
COC(=O)[C@H](Cc1ccccc1)N[C@@H](C#N)[C@@H](N)Cc1ccccc1	29308947	XSOHVINIGOBIOI-FHWLQOOXSA-N	337.423	1.822	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4CC[C@@H]1[C@H]2O[C@H]1O[C@@]3(O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]142	101455874	ZKUQCTVJZQFAKY-KZAJDCQMSA-N	346.423	1.769	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@H]23	52996714	NAYQCDKLRTWKAJ-IJQVFZPHSA-N	336.363	1.159	30	1	EDEF	
COc1cc(Cn2cc(CCCCC(=O)NO)nn2)cc(OC)c1	96907684	HLPXSYLLSPONLT-UHFFFAOYSA-N	334.376	1.562	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@@H](O)C(=C)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]21	238750879	KHSCYOFDKADJDJ-KPLDXPABSA-N	346.379	1.058	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@H]2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238772641	KRAWRDQANPMNNX-MXXNXWLTSA-N	346.379	1.346	30	1	EDEF	biogenic
C=C1C[C@]23CC[C@H]4[C@]56C[C@@H](O)C[C@@]4(C)CN[C@@H]5[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]36	255280985	XNFQUGPVHYJHHZ-PMCSWTMGSA-N	331.456	1.060	30	1	EDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H]1[C@@H]2CC(=O)N1C	2356611152	MENBYVFGLMZQHZ-COUPKXIGSA-N	345.395	1.317	30	1	EDEF	
C=C[C@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@@H]3O	2356735301	MVMWQCAWLKAOFA-XQOGOWKJSA-N	336.428	1.246	30	1	EDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccccc3)C[C@@H]1N2C	169360434	YCACAULGRVDENO-LUYZLQTOSA-N	339.413	1.559	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@H]12	2356416883	IVGBVLQEASLHGO-NEPKFPKQSA-N	336.384	1.666	30	1	EDEF	
CCCCCC=CC1=C(CO)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O	2356417441	BAJVQMTZYHWAMD-ILYVXUQDSA-N	338.444	1.852	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356396928	ALWQOVLJKBURDP-CWLNYDGBSA-N	348.439	1.246	30	1	EDEF	
C=C[C@]12COC(=O)C[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@@H](CC(=O)C(=C)CO)C2	2356306789	RXXVLFCFGHCINE-MSDUMNFLSA-N	346.379	1.347	30	1	EDEF	
N/C(=N/O)[C@@H]1c2cccc3c2N(CCNC3=O)[C@H]1c1ccc(F)cc1	28456962	DNFYHIZELWDCHJ-CABCVRRESA-N	340.358	1.960	30	1	EDEF	
C#CCNC(=O)[C@@H]1O[C@H](CCN2CCc3ccccc3C2)CC[C@H]1O	2356814550	CIRTVZIEIOFIKU-IPMKNSEASA-N	342.439	1.093	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@H]3C(=O)O	257412981	FCBQTMYJAQBXSK-GANZMPOJSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2CC[C@@H](CO)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	653882376	PFZUAYPBZWZQMG-LTAJLKHCSA-N	348.395	1.139	30	1	EDEF	
N#CCC(=O)N1CCC[C@@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698974	RKCGLHBAEDOBNU-HNNXBMFYSA-N	346.341	1.688	30	1	EDEF	
CCCCCCCC/C=C/CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857762760	RKAMQSRHUISBPW-MEEHTXQPSA-N	332.437	1.110	30	1	EDEF	
O=C(CSC1=N/C(=C2/C=CC=CC2=O)NN1)NC1CCCCC1	104026197	HBUUWSDYNAJGGO-NTCAYCPXSA-N	332.429	1.539	30	3	EDEF	
C=C1C[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	197469300	NYLKJADFYRJQOI-DMQYUYNFSA-N	348.395	1.107	30	1	EDEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCCC2)ccc1F	14946084	CUHXSENFQJVQEB-CYBMUJFWSA-N	330.381	1.477	30	1	EDEF	
N#Cc1cccc(-c2ccnc(NC(=O)[C@@H]3CN(C#N)CCO3)c2)c1	1857551510	IJZANVYABZUAMF-INIZCTEOSA-N	333.351	1.741	30	1	EDEF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC[C@H]1CO1	28010665	WQHJTGZAXBSIPK-LLVKDONJSA-N	332.360	1.027	30	1	EDEF	
CC(C)(S)[C@H](NC=C1N=C(Cc2ccccc2)OC1=O)C(=O)O	2356698945	WGIWOHWWPXKJMS-CYBMUJFWSA-N	334.397	1.777	30	1	EDEF	
COC1=C[C@@]23C[C@@]4(CN(C)[C@H]4C2=CC1=O)c1ccc(OC)c(O)c13	2356716561	QLWQSBDKYZPCAG-IPMKNSEASA-N	325.364	1.647	30	1	EDEF	
N#Cc1ccc(NC(=O)CC[C@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27325412	SYMHZNLDZWTPGG-JTQLQIEISA-N	343.261	1.409	30	1	EDEF	
COc1ccc(/C=N\n2c(=O)c(C(C)(C)C)nn3cnnc23)cc1	15989665	RBGOGBQROMUFOU-NVMNQCDNSA-N	326.360	1.474	30	1	EDEF	
CC(=O)c1c(C)cn(S(=O)(=O)/N=C(\O)Nc2nncs2)c1C	1657919	FLWVVIXXFXKKCC-UHFFFAOYSA-N	343.390	1.278	30	1	EDEF	
C[C@H]1CC(=O)C[C@H]2CC[C@@]34C(=O)O[C@H](C[C@@H]3C)[C@H]3C(=O)C1=C2[C@]34O	1857570963	JPFIHVCLKMGIPY-GSLCQWHKSA-N	330.380	1.574	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC(=O)C[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356319380	CFYSKMXAQIWPNE-DYLQONFSSA-N	346.379	1.785	30	1	EDEF	
CC=CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@]3(C)CC(=O)C(C)=C[C@H]3O[C@H]1[C@]21CO1	2356829563	IZPRYDHDQDJCDG-IXLDOGFXSA-N	348.395	1.317	30	1	EDEF	
Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1N=C(N)N	222421215	INEAQHZLYSEMPP-UHFFFAOYSA-N	335.371	1.124	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@@H](O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C	40496368	WGQMXVWHEDCVKS-KDTBQNHISA-N	340.460	1.236	30	1	EDEF	
NC(N)=Nc1nc(-c2cccc(CNC(=O)C(F)(F)F)n2)cs1	13600783	LJVYERKBHNOXLN-UHFFFAOYSA-N	344.322	1.289	30	1	EDEF	
CCCSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	13763078	CLMUAEHJTRTAJE-UHFFFAOYSA-N	329.447	1.314	30	1	EDEF	
COC1=C(C)C(=O)c2c(c(COC(=N)O)c3n2C[C@@H]2[C@H]3[N@@]2C)C1=O	1857564609	FSJQMPDKDHPEJH-BNYJVKCBSA-N	331.328	1.166	30	1	EDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3O[C@]3(C(=C)C(=O)OC)[C@@H](OC(C)=O)[C@@H]12	2356383065	YBLQRFOQIFQRIO-IIJFQDNNSA-N	336.384	1.522	30	1	EDEF	
COC[C@H](C(=O)OC1C[C@H]2[C@H]3O[C@@H]3[C@@H](C1)[N+]2(C)C)c1ccc(O)cc1	2356305050	MXJPWZNZZJRGND-QCQLUSRNSA-O	348.419	1.422	30	1	EDEF	
N#Cc1cnc2nc(NS(=O)(=O)c3ccc(Cl)cc3)nn2c1N	26025513	YFBQRRDRLJQMLY-UHFFFAOYSA-N	349.763	1.032	30	1	EDEF	
CCCCC[C@@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)OC	40848754	DXSLXRLCHHIQGT-STQMWFEESA-N	330.425	1.782	30	1	EDEF	
CCCCCCCCNC(=O)n1cc(F)c(=O)n(C(=O)OC)c1=O	95591600	CNFCQRORZACRKA-UHFFFAOYSA-N	343.355	1.682	30	1	EDEF	
O=[N+]([O-])c1cc2c(cc1/C=N\NS(=O)(=O)c1ccccc1)OCO2	13111597	BUQPFHIBEGILDW-NVNXTCNLSA-N	349.324	1.636	30	3	EDEF	
N#Cc1ccnc([C@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)c1	103303648	UYCLBLGINLNPQK-HNNXBMFYSA-N	327.365	1.287	30	1	EDEF	
COc1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26150031	ISKQLMUKKYBFTR-UHFFFAOYSA-N	348.413	1.919	30	1	EDEF	
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(N)=O)cc1	26169381	WONLVRBYHCSGMY-UHFFFAOYSA-N	347.378	1.244	30	1	EDEF	
C#CCN(CC1CC1)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	29046892	XKGBYDWMVKBQIC-OXJNMPFZSA-N	340.423	1.546	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3C(=C(C)C)C(=O)C[C@H](C)[C@]23O)C1=O	2356764753	JSBWUKAMSCHWIJ-VSLCCPORSA-N	346.423	1.478	30	1	EDEF	
CC[C@H](C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(O)c(OC)c1	28018954	GTERTKJTBFYLSV-HZMBPMFUSA-N	340.376	1.149	30	1	EDEF	
N#Cc1ccc(N2CC[C@H](O)C2)c(NC(=O)Nc2cnc(C#N)cn2)c1	71788613	FVUFBHQVGOUVEH-ZDUSSCGKSA-N	349.354	1.435	30	1	EDEF	
CS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(=O)N(O)C3=O)cc1	73198114	IGCDDULLWINMGJ-UHFFFAOYSA-N	331.349	1.671	30	1	EDEF	
C#CCOc1cc(-n2nnc3c(cnn3C)c2=O)c(F)cc1Cl	98084508	TXCIJBIVDKEXQU-UHFFFAOYSA-N	333.710	1.319	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)C=C[C@](O)(O2)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	238741442	RLZCMPYLILLRSS-YBADGAQPSA-N	346.379	1.956	30	1	EDEF	
COc1cc2c(cc1O)CCCN1C[C@H]3O[C@]34C=C[C@H](OC)C[C@]214	238749836	PYALCEAKVDDQAX-JGNHQEBTSA-N	329.396	1.970	30	1	EDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@H](OS(=O)(=O)c3ccccc3)C[C@H]1N2C	299807758	YCACAULGRVDENO-OCVGTWLNSA-N	339.413	1.559	30	1	EDEF	
C/C(=N/NS(=O)(=O)c1c(C)cc(C)cc1C)c1cccc[n+]1[O-]	5892501	AALABOKPEPYELG-VKAVYKQESA-N	333.413	1.948	30	1	EDEF	
Cc1cc(NN/C=C2\C=CC(=O)C=C2O)nc(N2CCOCC2)n1	13119161	FVBZNDRXDNRZHV-ZRDIBKRKSA-N	329.360	1.003	30	3	EDEF	
COc1cc([C@@H](O)C#Cc2c(C)nc(N)nc2N)cc(OC)c1OC	14968154	MRGVCWULZNEIIL-LBPRGKRZSA-N	344.371	1.060	30	1	EDEF	in-vitro
C#CCNCc1ccc(CN2[C@@H]3[C@H]4[C@@H]5[C@@H]6[C@@H]7C[C@H]([C@@H]3[C@@H]7[C@]52O)[C@H]64)cc1	1857585406	SLRQRSNVMWWBMB-REGCKXIMSA-N	332.447	1.670	30	1	EDEF	
C#CC=CCCC[C@@H](O)C=CC#CC#CCCCC#CC#C[C@H](O)CO	2356411302	LJVSFZWRHGCGBU-PKTZIBPZSA-N	348.442	1.800	30	1	EDEF	
COC1=C/C(=C/NN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=CC1=O	100509576	NYEQDKJNYRZYEV-WVYZOPJOSA-N	326.352	1.241	30	3	EDEF	
O=C(NCCc1ccc(F)cc1)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	103138289	BJMLEMHVKLWLMW-OAHLLOKOSA-N	342.326	1.640	30	1	EDEF	
CCCOC(=O)C[C@H]1C[C@H](O)C[C@@]2(CCC3(C=CC(=O)C=C3)O2)O1	40976578	RCEMFWZWAZJIQU-DAYGRLMNSA-N	336.384	1.810	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@@H]2[C@H]3C(=O)O	257426006	GKOVHAGMHIIKFS-GFSGZTEVSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
CC(=O)OC1=C[C@]2(OC(C)=O)CC(C)(C)[C@H]1[C@H]1C(=O)C=CC(=O)[C@@H]12	5663874	HGLNSMLFIIDKCZ-CUSZFKRNSA-N	332.352	1.735	30	1	EDEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1	2356578822	HYQLBUHERBRGKE-OJOPBMKMSA-N	328.792	1.277	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=C(C(C)C)[C@@H]2CO)[C@H]1O	2356600011	VSWGSHJMJQTIQH-TVNXGEOASA-N	346.423	1.637	30	1	EDEF	
CO[C@@]1(C#C[C@@](O)(c2ccccc2)c2cccnn2)CN2CCC1CC2	28567867	QJIZOYTUFMNZTI-LEWJYISDSA-N	349.434	1.827	30	1	EDEF	
CCC[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@]23O[C@]12C(=O)c1c(O)cccc1C3=O	2356754905	ZWOJCPOIYCQLQX-RDLCBIRBSA-N	344.319	1.162	30	1	EDEF	
COC1(OC)CN(C)/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103285223	SWADOHNTKVCNMX-GXDHUFHOSA-N	349.800	1.081	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)C=C[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12	2356633158	ZLJBTJFASBJQRD-BJDQLAMTSA-N	346.379	1.058	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1c(F)ccc(F)c1F)C(=O)NCC#N	82065069	SULLJNJKNHPABG-NSHDSACASA-N	327.306	1.888	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)Cc1ccccc1	95898250	SEDZELNMUHOWSZ-FGTMMUONSA-N	342.420	1.869	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C\CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	100268938	NOZAJYKZMCFNFG-MBRKVKCRSA-N	348.395	1.593	30	1	EDEF	
C=C1[C@@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@H]1[C@@]42C[C@H](O)C[C@@]1(C)C(=O)O2	104354835	LFUHRHARIGPIGN-YRIFPHGYSA-N	330.380	1.746	30	1	EDEF	in-man
CCCCC(=O)N[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	28106102	MRKLHEXSFNVMOF-LLVKDONJSA-N	342.399	1.603	30	1	EDEF	
CC(C)C[C@H](NC(=O)[C@@H]1CCc2ccccc2C1)C(=O)NCC#N	82065343	XENDTAPOHULQFN-SJORKVTESA-N	327.428	1.962	30	1	EDEF	
CCc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1	149220118	JWAZVLLJBVJOLJ-UHFFFAOYSA-N	348.454	1.700	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)[C@@H]([C@H]3OC(=O)C(=C)[C@H]13)[C@](C)(O)C=C[C@H]2O	238739658	CJDCNWKOLLJGEK-CWKRJGQWSA-N	348.395	1.280	30	1	EDEF	
O=C1C=CC(=CNNC2=NC(=O)[C@H](Cc3ccccc3)S2)C=C1	13130569	HOEHSELASYCEAC-HNNXBMFYSA-N	325.393	1.900	30	3	EDEF	
N[C@@H](CS)C(=O)NCc1cccc(-c2cccc(C(=O)O)c2)c1	13745441	HFHBATSYSPNHFQ-HNNXBMFYSA-N	330.409	1.925	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	15060024	MSTZNVVCBOEAGA-OBCVZTRHSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
COC(=O)[C@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@]31CCN2C	2356472803	JSKSWQWMXBBTFW-RBUKOAKNSA-N	341.363	1.422	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)C=C[C@H]2O)[C@@H]2OC(=O)C(=C)[C@@H]21	2356633160	ZLJBTJFASBJQRD-QLUDMTMOSA-N	346.379	1.058	30	1	EDEF	
CC1=CC(=O)[C@@H]2[C@](O)(CC[C@@]34O[C@]23C(=O)c2cccc(O)c2C4=O)C1	2356716460	NEXBQCMCKLMADP-FCLVOEFKSA-N	340.331	1.339	30	1	EDEF	
Cc1ccc(/C(=N/O)N2CCN(C)CC2)c(Oc2cccnc2)n1	72184797	NAFPGHLGGJRZBL-SILNSSARSA-N	327.388	1.961	30	1	EDEF	
CC#CC#C/C=C1/O[C@@]2(CCCCO2)[C@H](OC(C)=O)[C@H]1OC(C)=O	85836898	ZUVKMJVHYBUAHI-NUCVVDDOSA-N	332.352	1.687	30	1	EDEF	
C=C1[C@H]2C[C@]3([C@@H]([C@@H]4O[C@@H]42)[C@]24CCCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC4)[C@@H]1O	95919400	CWWAQDJSWWUCSB-ZKNNRJRCSA-N	348.439	1.213	30	1	EDEF	biogenic,in-vitro
CS(=O)(=O)Nc1cccc(-c2[nH]c3nc(N)nc(O)c3c2C#N)c1	299825291	FNBQOPGNMFNTBQ-UHFFFAOYSA-N	344.356	1.156	30	1	EDEF	
COc1ccc([C@H](CCC(=O)N(C)O)P(=O)(O)O)cc1OC	299836272	MTKVPWZBCNHJJD-LBPRGKRZSA-N	333.277	1.550	30	1	EDEF	
N#CCNC(=O)[C@@H](Cc1cccnc1)NC(=O)OCc1ccccc1	82065679	XXGAYMRLQHSADW-MRXNPFEDSA-N	338.367	1.559	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@@H](O)[C@@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	95884419	LUUQJBCYJIHGPD-WEIIUEOYSA-N	348.395	1.138	30	1	EDEF	
N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	1772601108	HSPSGYMCTYNNSC-YGRLFVJLSA-N	329.335	1.966	30	1	EDEF	
CN(N/C=C1\C=C(Cl)C=CC1=O)C1=NS(=O)(=O)c2ccccc21	13126819	BQCIAGADTGAPNL-MDZDMXLPSA-N	349.799	1.717	30	3	EDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778388	VSDJZJDZDIIVFU-LOOMPEEVSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C[C@H]1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](O)C3=O)[C@H](O)[C@H](O)[C@H]12	504498891	WXCLYJRXZRNKLS-WMFJPYDCSA-N	348.439	1.246	30	1	EDEF	biogenic
COc1ccc(Cl)cc1C#Cc1cnc(S(C)(=O)=O)nc1C#N	587918026	YEHKPKUORCSDGU-UHFFFAOYSA-N	347.783	1.814	30	1	EDEF	
COC1=C/C(=C\NNC(=S)NCCc2ccccc2)C(=O)C=C1	12475200	ZWYLVARFZXLKLJ-WYMLVPIESA-N	329.425	1.751	30	3	EDEF	
CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1	13586291	XDYCIZMIODKDCK-UHFFFAOYSA-N	342.428	1.817	30	1	EDEF	
CCOC(=O)NC(=S)N/N=C(\S)N/N=C(\C)c1ccccn1	13650655	WYDKFPPQMXFSDR-OVCLIPMQSA-N	340.434	1.217	30	1	EDEF	
CC1=C[C@@H]2O[C@@]3(C)[C@@H]4C[C@H](O)[C@H]1[C@]24C[C@@H](O)[C@@]1(O)[C@H]3[C@@H]2O[C@@H]2C1(C)C	1857583404	RMGFHPZKHDHZPB-LHSCNVNCSA-N	348.439	1.006	30	1	EDEF	
CC[C@@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCc1ccccc1	27320891	OVXXPIUQGULPIP-SNPRPXQTSA-N	337.489	1.133	30	1	EDEF	
NC(=O)c1ccc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)c1	72105991	ZWKBDKCKMMFYAG-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
Cc1nc2c(c(N(C)c3ccc(OCC(=O)NO)cc3)n1)CCC2	653726681	ZDRSRLVZCRYVJO-UHFFFAOYSA-N	328.372	1.926	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	205851623	PSVHVXLCVSKJGM-NIPWPZGFSA-N	348.439	1.405	30	1	EDEF	
C/C(=N\NC(=S)NNC(=S)Nc1ccncc1)c1ccccn1	13650688	CZKUUEMEFAQNFO-VCHYOVAHSA-N	345.457	1.566	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)c2ccccc2)N1	14947515	KHKSUZDXMGTFMI-PMPSAXMXSA-N	326.400	1.052	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](CO)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	15256493	UPCTWJNMQCQZPT-VTFYMWSASA-N	346.379	1.029	30	1	EDEF	
N#Cc1ccc(-c2c[nH]c(=N)c(-c3cc4c(cn3)C(=O)NCC4)n2)cc1	1857589807	WJGDGHIJXQMNAS-UHFFFAOYSA-N	342.362	1.776	30	1	EDEF	
CCOC(=O)C(/C=N/c1ccc(S(N)(=O)=O)cc1)=C(/O)OCC	103345165	BDBRQSKTGJJWAW-OBMFFVRWSA-N	342.373	1.406	30	1	EDEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101123739	VDBKGYFMEGDQHS-SFBKFWHTSA-N	329.440	1.113	30	1	EDEF	
C=C1OC(=O)c2c(O)cc(O)c(CN3C(=O)CC[C@@H]3C(C)=O)c2[C@H]1C	2356324388	IDUXYDXYBIDYKD-QPUJVOFHSA-N	345.351	1.965	30	1	EDEF	
COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@H](C)[C@]1(C)CO	14824005	UYYJOOGGIHJMRL-LZVRBXCZSA-N	332.352	1.906	30	1	EDEF	biogenic
C=C1[C@@H]2C[C@H]3OC[C@@]45CCCC(C)(C)[C@H]4[C@H](O)C(=O)[C@@]([C@@H]35)([C@@H]1O)[C@@H]2O	238786149	GWOZRQHLDBYQEO-PBGOGMPJSA-N	348.439	1.056	30	1	EDEF	
COc1c(O)c(C)c(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	238733986	KGAGLTSPYLYTGL-QGZVFWFLSA-N	332.308	1.933	30	1	EDEF	
N#Cc1cc(Br)c2[nH]c([C@@H](N)CP(=O)(O)O)nc2c1	586923655	XTKCLVGNZQHHCK-ZETCQYMHSA-N	345.093	1.375	30	1	EDEF	
COC1=C(C)C(=O)c2c(c(COC(=N)O)c3n2C[C@@H]2[C@@H]3[N@@]2C)C1=O	1857564612	FSJQMPDKDHPEJH-URUSGVHJSA-N	331.328	1.166	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](/C=C\[C@H]1O)[C@H]4O	100307746	CDXKGPDOCVNEGD-DGPZXSAHSA-N	348.395	1.258	30	1	EDEF	in-vitro
COC[C@H](NC(C)=O)C(=O)NCc1ccc(C#C[Si](C)(C)C)cc1	195367875	GNKVIXYFUVFNLO-KRWDZBQOSA-N	346.503	1.683	30	1	EDEF	
C=CCN1C(=O)C(=Cc2ccc(OC)c(O)c2)C(=O)N(CC=C)C1=O	299867174	XOWOOPVTXLPPEU-UHFFFAOYSA-N	342.351	1.947	30	1	EDEF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(C#N)cc2[nH]1	586960525	ZHMMYQQKPDDGRP-INIZCTEOSA-N	342.380	1.903	30	1	EDEF	
COc1cc(O)c2c(=O)oc3c(c2c1)[C@@](C)(O)C(Cl)=C(O)C3=O	1772586993	ATVFPTGTIZZMLF-OAHLLOKOSA-N	338.699	1.919	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	2356429231	OMORBYPKHRIIQY-RDWMDRTOSA-N	348.395	1.282	30	1	EDEF	
COc1ccc(/C=C/C(=O)NCCCCCCN=C(N)N)cc1OC	26744780	WFGZJWZXIQUMRZ-CSKARUKUSA-N	348.447	1.667	30	1	EDEF	
N[C@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O	31870912	WPZDPSRIOXTUPX-IITXBXNVSA-N	331.397	1.028	30	1	EDEF	
CCCC(CCC)[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1N=C(N)N	34809528	VUROMZOEXLKRSQ-KBUPBQIOSA-N	340.468	1.460	30	1	EDEF	in-vivo
COC[C@]1(OC)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21	299839523	YMTWFKARLAZJMV-SFHVURJKSA-N	325.368	1.617	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCNc1ncccc1C(F)(F)F	13522745	UKVJSTVBJROOEP-NSHDSACASA-N	341.337	1.616	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]3O	2356703565	KDECXSAOPHZRBA-STWGUYPBSA-N	348.439	1.246	30	1	EDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccco1	2356823714	GNZPLBRHNAKJPX-CWRNSKLLSA-N	343.427	1.595	30	1	EDEF	
CC1=CC(=O)C[C@]2(O)C3=C(C=C[C@]12O)C(=O)c1c(O)cccc1C3=O	2002465	SFKKPGUZOCFOBH-OALUTQOASA-N	338.315	1.019	30	1	EDEF	biogenic
COC(=O)CCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82064935	HURUIHKJLOTKLS-AWEZNQCLSA-N	347.371	1.264	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)C=CC5=O)[C@]3(C2)[C@@H]1O	84732645	AYICIQWCTWRIFH-QQSVSSDMSA-N	346.423	1.181	30	1	EDEF	biogenic,in-vitro
CO[C@@H]1C=C2CCN(C)[C@@H]3CC[C@]45C=CC(=O)C[C@]46[C@H]([C@@H]1O)[C@]23[C@@H]65	2356451140	UMSAJQGSQLACPE-BBXJSABNSA-N	327.424	1.548	30	1	EDEF	
N#Cc1cccc([C@@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)n1	103303522	SEBALDIRDDKSDU-OAHLLOKOSA-N	327.365	1.287	30	1	EDEF	
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5	29467673	KNZUCVGOSRJZOV-SWRGRZTJSA-N	330.384	1.179	30	1	EDEF	
CC(=O)O[C@@H]1[C@H](C=C(C)C=CC2CC2)N2CC[C@@H]3O[C@@H]3[C@H]2[C@@]1(C)O	2356503941	ZGFHSFDJAGCGDH-XREYTECCSA-N	333.428	1.806	30	1	EDEF	
COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H]1O[C@@]1(C)[C@H]3O	2356700344	IWIWVHVOMWICKF-VJANTYMQSA-N	340.331	1.850	30	1	EDEF	
CN1[C@H]([C@@H]2CSC(=C3C=CC=CC3=O)N2)SC[C@@]1(C)C(=O)O	2356704100	HIKAKPGMRFRQTC-XEGUGMAKSA-N	338.454	1.446	30	1	EDEF	
C#C/C=C\CCCC/C=C\C#CC#C[C@H](O)CCC#CC#C[C@H](O)CO	39137910	YNMSRNKEPGAFHQ-GRDMKXHISA-N	348.442	1.800	30	1	EDEF	
C#CCn1c(=O)c2c(nc3ccccn32)n(Cc2ccccc2)c1=O	13475107	IEYFOMQJJXPYHX-UHFFFAOYSA-N	330.347	1.492	30	1	EDEF	
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CS)C(=O)NCCc1ccccc1	13743633	OVXXPIUQGULPIP-QEJZJMRPSA-N	337.489	1.133	30	1	EDEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	2356585259	JXPCWCQTRISROT-SJNBZQIUSA-N	346.379	1.315	30	1	EDEF	
CCOC(=O)Cc1ccc(C#C[C@H]2CN3CC[C@@H]2C[C@@H]3CO)cc1	40918320	GVLSXTZYHBZMOD-CEXWTWQISA-N	327.424	1.846	30	1	EDEF	
C=C1[C@@H]2C[C@H]3O[C@@H]4O[C@H]5CCC(C)(C)[C@H]6[C@H](O)C(=O)[C@@](C2)([C@@H]3[C@@]546)[C@@H]1O	95913451	TWEWFWCJRZCZMF-HZXMYODVSA-N	346.423	1.420	30	1	EDEF	biogenic,in-vitro
CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2ccccc21	1772627492	SYZDUUPRTIXLRT-MNDPQUGUSA-N	343.408	1.342	30	1	EDEF	
N#Cc1cnn2c(NC3CC3)cc(N3CCC[C@H]3CC(=O)O)nc12	1772579375	PCYLDMOJABYRAI-LBPRGKRZSA-N	326.360	1.619	30	1	EDEF	
CC(=O)O[C@H](CCC(C)(C)O)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13335202	PXZQQYIKQDQBEP-CQSZACIVSA-N	348.351	1.886	30	1	EDEF	biogenic
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3cc[nH]n3)o2)C1	1857563906	SGIIVLGWTBZUOC-DWHZNNRSSA-N	331.376	1.294	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@@]4(C)N3[C@]24C=C(O)C1=O	101568567	JHQXILBWKAUJFN-FHMJVNSTSA-N	339.347	1.709	30	1	EDEF	
NC(=O)[C@]1(Cc2ccc(OCc3ccccc3)cc2)C[C@@H]1C(=O)NO	29135301	KJHGYXBQRZPENB-VQIMIIECSA-N	340.379	1.805	30	1	EDEF	
C=CCCCCCCCCCO[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	28951448	CBARNIRAYRURSB-UUAJXVIYSA-N	332.437	1.110	30	1	EDEF	
C/N=C(/NC#N)NCCCCn1nc(-c2ccc(C)cc2)ccc1=O	27214591	FGMPKYDJLXUAJX-UHFFFAOYSA-N	338.415	1.645	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@H](O)[C@]12C	2356671340	WMXSSRCBPAZAEH-FJNPEDAXSA-N	346.335	1.292	30	1	EDEF	
CC[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356729788	JYLVCDOJXCPWSG-JYJNAYRXSA-N	333.457	1.957	30	1	EDEF	
C=CS(=O)(=O)OCCCNC(=O)c1cc2ccccc2oc1=O	621485918	UAHSBJZHDQOHGL-UHFFFAOYSA-N	337.353	1.403	30	1	EDEF	
C=CCN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)[n+](=O)ccn2O	378063492	FTYUUGKJUXNCKP-CEIRTLRLSA-N	344.376	1.244	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C[C@@H](O)C[C@H]12	2356493899	KBCXXLJWQCONND-JBVSRWHXSA-N	334.368	1.132	30	1	EDEF	
COC(=O)[C@@]12CC3=C[C@H](CC3=O)Cc3ccccc3[C@@H]1CNC2=O	8682266	IIXLCIZLNSETOP-KOXAJKMWSA-N	325.364	1.521	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	102650801	IXORZMNAPKEEDV-NQIWGPGSSA-N	346.379	1.027	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C\CC1	13324802	JOUCMZSFDFFLDB-DUTZYLEUSA-N	348.395	1.595	30	1	EDEF	
Cc1ccc(-c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1	13763061	AJDPCUQFSTUWAM-UHFFFAOYSA-N	331.397	1.479	30	1	EDEF	
CCCCC/C=C\C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O	205792861	BAJVQMTZYHWAMD-RPJNDOEGSA-N	338.444	1.852	30	1	EDEF	
N[C@@H](CCCCNC(=O)CCCC[C@@H](S)CCS)C(=O)O	58649436	AYZPHCCEYJWVJC-NEPJUHHUSA-N	336.523	1.864	30	1	EDEF	in-vitro
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374985	KGTGZKSZLCTQNX-CKGXJNMJSA-N	346.379	1.027	30	1	EDEF	in-man
C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@@H]1C	100305220	UMVGVJGZMKQXJC-RGZUQJLMSA-N	336.384	1.092	30	1	EDEF	in-vitro
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccc(O)cc2)s1	64540288	DMLXXZIAQFJLBH-UUASQNMZSA-N	345.344	1.998	30	1	EDEF	
C=CCn1c2nc(-c3cc(OC)no3)nc-2c2n(c1=O)C[C@H](CC)N2	169724903	IDBPDHSANMJTDV-VIFPVBQESA-N	342.359	1.598	30	1	EDEF	
C[C@H]1CC(=O)C[C@H]2CC[C@@]34C(=O)O[C@H](C[C@H]3C)[C@H]3C(=O)C1=C2[C@]34O	1857570964	JPFIHVCLKMGIPY-ZKVCSUSQSA-N	330.380	1.574	30	1	EDEF	
CCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC)c1	29389555	CPQOAVVNIOSBCP-SNVBAGLBSA-N	331.390	1.542	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@H](C)/C=C(C)/C=C/C(=O)NO)cc1	66251487	VGCKRGZWCWAKQV-ARYJBHISSA-N	325.386	1.865	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@H]1[C@@]42CC[C@H](O)[C@]1(C)C(=O)O2	2356783317	LFLLPNOJQRBWAP-LNHPCJTGSA-N	330.380	1.746	30	1	EDEF	
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCC=O)=[N+]1[B-]2(F)F	195392818	FEJFCCFULPNZBU-UHFFFAOYSA-N	333.147	1.801	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	238748911	MSTZNVVCBOEAGA-LMHBHQSJSA-N	344.363	1.266	30	1	EDEF	
C=C(C)[C@@H]1C[C@]23C(=O)[C@H](C(=O)C(C)C)C(=O)[C@]2(O)C(=O)C[C@@H]3C1(C)C	2356504518	VAYRSYYWQRESEN-LRESEZLQSA-N	346.423	1.908	30	1	EDEF	
C=C1C(=O)[C@@]23CO[C@@H]4CC(=O)C(C)(C)[C@@H]5[C@H](O)OC[C@]45[C@@H]2CC[C@H]1C3	2356494331	APTZJJNXXCVEPD-VAZQSUJFSA-N	346.423	1.877	30	1	EDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NC(=O)c1ccc(C#N)cc1	2356286670	KZUJRTUURXDRPK-INDMIFKZSA-N	336.391	1.874	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](O)[C@@H](O)[C@H]1C[C@H]2[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	28651460	NAJAPJJKLLFJJT-JFJWUTIJSA-N	348.439	1.246	30	1	EDEF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@H]1O	2356743480	FXDHAWCCPNTQOB-SOLBZPMBSA-N	345.443	1.329	30	1	EDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)C([C@]3(C)OC=C(C(=O)O)C[C@@H]3O)=C[C@@]21C	2356824423	GUUIDVPYVVFJMG-APZPRLDESA-N	348.395	1.727	30	1	EDEF	
CC(C)CCN1C[C@@H](/C(O)=N/CCCN2CCOCC2)CC1=O	34858293	WZPLLZRZIQTVDP-HNNXBMFYSA-N	325.453	1.560	30	1	EDEF	
O=C(C[C@H](c1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1)NO	13808889	WNJIUSSQZBGXRU-OAHLLOKOSA-N	349.364	1.826	30	1	EDEF	
CC/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O	169689351	QPEIMCBWSLGBSV-AZDDOORDSA-N	343.383	1.610	30	1	EDEF	
O=S1(=O)OC23C[C@H]4CC(C[C@@H](C4)C2)C[C@H]3[C@@H]1CN1CCOCC1	1857771046	GMYQASZTTGWULQ-JGPAMOGTSA-N	341.473	1.632	30	1	EDEF	
CO/C(=N\OC[C@@H](O)CN1CCCCC1)c1nc2ccccc2o1	43016836	RGHPTROFJNQWAL-HDRCJFCASA-N	333.388	1.999	30	1	EDEF	
O=C(O)C1=CC(=CC=NCCc2ccc(O)c(O)c2)C[C@@H](C(=O)O)N1	2356553139	PDKFHZWVCCZUIF-ZDUSSCGKSA-N	346.339	1.053	30	1	EDEF	
CCCC=CC=CC1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C(=O)O)C1=O	2356626789	JFPPAMKYTXBMED-WDYCEAGBSA-N	348.395	1.690	30	1	EDEF	
COc1cc(OC)cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065328	UIFTYCQQBLUFIJ-HNNXBMFYSA-N	333.388	1.488	30	1	EDEF	
C[C@H]1CCCCN1C(=O)CSC1=NN/C(=C2\C=CC=CC2=O)O1	136670276	KHWPPQSGMJDVRB-HTEPKEGRSA-N	333.413	1.918	30	3	EDEF	
O=S1(=O)N=C(N(CCO)/N=C\c2ccccc2)c2ccccc21	13144300	DAAZAPCUEHVOIL-ATVHPVEESA-N	329.381	1.464	30	1	EDEF	
CC=CC(=O)C1=CC(=C2C=CCCN2)SC[C@@H](NC(C)=O)C(=O)O1	2356345453	RHGMVWUZXGSXCT-CYBMUJFWSA-N	348.424	1.571	30	1	EDEF	
O=C1C=C/C(=N\Nc2cc(Cl)cc(S(=O)(=O)O)c2O)C(O)=C1	104023495	RQIJHLQABPWAQV-RIYZIHGNSA-N	344.732	1.641	30	3	EDEF	
COc1ccc(NC(=O)[C@@H]2C/C(=C3/C=CC=CC3=O)NO2)cc1OC	104006626	KBZBLBNHZYRQFK-UJGDBWEASA-N	342.351	1.885	30	3	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](C[C@H](C)O)CC3	15204311	LKQRGQRLWXZEHO-JGVFFNPUSA-N	334.324	1.472	30	1	EDEF	biogenic
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C(/C)OC2=O	48995238	FSAADCKCPUPCOH-UOBUBALWSA-N	334.324	1.169	30	1	EDEF	
COc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065200	XNUUNGAAPPDQNU-HNNXBMFYSA-N	333.388	1.976	30	1	EDEF	
C[C@H](NC(=O)[C@@H](CS)[C@@H](C)c1ccc2c(c1)OCO2)C(=O)O	13735698	YTRPXIHOSWEQIT-QXEWZRGKSA-N	325.386	1.654	30	1	EDEF	
Cn1c(N2CCOCC2)nc(-c2ccc([N+](=O)[O-])cc2)c(C#N)c1=O	96911097	SXYPVUJNCILCAZ-UHFFFAOYSA-N	341.327	1.064	30	1	EDEF	
C=CCO[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5	101038329	YTYSMQUWSIEJSV-MVJPYGJCSA-N	341.407	1.956	30	1	EDEF	
COC1=CC(=O)C([C@H]2CC(=O)c3c(O)cc(OC)cc3O2)=CC1=O	59778134	KFCYIBRFUHBOJZ-CQSZACIVSA-N	330.292	1.343	30	1	EDEF	
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@H]3[C@H]4[C@H](C(=O)C4(C)C)[C@@H](C)[C@@]32O)C1=O	100042910	MMIGSLPKWUHYCM-REFFFXJRSA-N	346.423	1.023	30	1	EDEF	biogenic,in-vitro
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CO)nn1	40380664	REMSSOCTCKAZGO-MRXNPFEDSA-N	325.324	1.297	30	1	EDEF	
N#C[C@H]1CCS[C@@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12	169335526	TVTDTLCIQJKNCW-MGPQQGTHSA-N	331.397	1.869	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@H]3C[C@]4(C)[N@@]3[C@]24C=C(O)C1=O	1857582803	JHQXILBWKAUJFN-BSWYJSDQSA-N	339.347	1.709	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(CCC[C@@H](C)[C@H]1C=O)COC3=O	2356426887	JULJGGDHXHCDQR-FAQGBNCWSA-N	332.396	1.677	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2[C@@H]2NCCc5c[nH]c(c52)C4=O)S[C@@H]3C1	2356859049	SQLYKAXNIVQQPO-GRINDBAHSA-N	339.420	1.602	30	1	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C/C(C)=C/C(=O)[C@@H](O)CC(=O)C1)[C@H]2O	49785832	GXIMRISCJWUCIN-ANLSNXSDSA-N	348.395	1.411	30	1	EDEF	
N#Cc1ccc(CC(=O)N2CCc3cccc4c3[C@H]2CNC4=O)cc1	45394121	BFDSPWGICSDYBD-QGZVFWFLSA-N	331.375	1.970	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CNCC(=O)N4[C@H]3CO)cc2)cc1	95795009	OUKAGPBTRJAGIF-WSTZPKSXSA-N	333.391	1.484	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@H]3OC(=O)[C@@]1(C)[C@H]23	238769392	QELCTFSESIMBGF-ZTOVMIKWSA-N	348.395	1.870	30	1	EDEF	
C=CCCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC	1857570281	DFQVTBWLFRYHJE-JTQLQIEISA-N	341.385	1.384	30	1	EDEF	
N#Cc1ccc(S(=O)(=O)NC[C@]2(O)CCOc3ccccc32)cc1	1258163522	OBUUPYNHCWEKGL-QGZVFWFLSA-N	344.392	1.507	30	1	EDEF	
COc1ccc(NC(=O)[C@H]2C/C(=C3/C=CC=CC3=O)NO2)cc1OC	104006631	KBZBLBNHZYRQFK-GZKZCVOOSA-N	342.351	1.885	30	3	EDEF	
C=C1[C@@H]2C[C@@H](O)C(C)(C)[C@]2(O)[C@@H](O)C[C@@]23C[C@H](CO)[C@@H](CC[C@@H]12)C3	2356523952	KWNGMNJFOYIPHB-RRNINVNESA-N	336.472	1.860	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	35032236	MUBYXQHOQJVLBR-ZWLTYPOYSA-N	348.439	1.246	30	1	EDEF	
CC(C)(COc1ccc(-c2cc(O)nc(N)n2)cc1C#N)C(=O)O	95585206	KONXOCLMILPJMO-UHFFFAOYSA-N	328.328	1.793	30	1	EDEF	
N#Cc1ccc(N2CCC[C@H](NC(=O)C3=NC(=O)N=N3)C2)c(F)c1	618014137	INPNUKITZVRDSG-JTQLQIEISA-N	328.307	1.767	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNC(=O)Nc2ccccc2)N1	14947517	PORKEEGCMBVWKU-PMPSAXMXSA-N	341.415	1.443	30	1	EDEF	
O=C(NO)[C@H](CO)O[C@H](CO)c1ccc(C#Cc2ccccc2)cc1	205802296	OOBWICZJXFQRBV-MSOLQXFVSA-N	341.363	1.003	30	1	EDEF	
COc1ccc(CNC(=O)[C@H]2C(=O)N(O)C(=O)c3ccccc32)cc1	103138340	UIRVHLAKFHXRLY-HNNXBMFYSA-N	340.335	1.467	30	1	EDEF	
CC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	218410201	DRYLXCOOBMHARH-UHFFFAOYSA-N	338.371	1.197	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257463124	KGTGZKSZLCTQNX-DAJBWMIDSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](O)(CO)[C@@H](CCCCCCC)O2	2356343374	OMFBMAYQAGJDSA-ISTRZQFTSA-N	341.404	1.001	30	1	EDEF	
COCC/N=C1/C=C(O)c2c(c(COC(N)=O)c3n2C[C@H]2C[C@H]32)C1=O	100894674	UXRWOXKCLCYPFX-UDCHRFTHSA-N	345.355	1.383	30	1	EDEF	
Nc1[nH]n2c(-c3ccccc3)cc(=O)nc2c1NN=C1C=CC(=O)C=C1	100547924	PBILIJGQSNZDTM-UHFFFAOYSA-N	346.350	1.735	30	3	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356419738	BRKFVUOHGCYTSO-KDWNHWNQSA-N	346.379	1.346	30	1	EDEF	
C#C/C=C\CCC[C@H](O)/C=C\C#CC#CCCCC#CC#C[C@H](O)CO	39093881	LJVSFZWRHGCGBU-LKZBBDACSA-N	348.442	1.800	30	1	EDEF	
COC1=C[C@]23CCN(C)[C@H](Cc4cc(OC)c(O)cc42)C3=CC1=O	34582305	GSNZKNRMDZYEAI-AUUYWEPGSA-N	327.380	1.938	30	1	EDEF	biogenic,in-vitro
N#Cc1ccc(OCC(=O)NCCNC[C@@H](O)c2ccccc2)cc1	40504148	KHVLRKKSYSEDIB-GOSISDBHSA-N	339.395	1.376	30	1	EDEF	
C[C@@](CCn1cc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	95552448	HADRFJLXOJPPBT-OAHLLOKOSA-N	337.401	1.249	30	1	EDEF	
Cc1ncc([N+](=O)[O-])n1CCOc1ccc(/C=N\NC(N)=S)cc1	299831230	IZRHFZSQZZTXEL-IUXPMGMMSA-N	348.388	1.346	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356386398	HOHOANOBDHMAAQ-OXLKPNBTSA-N	348.395	1.378	30	1	EDEF	
Fc1cccc(C#CCOc2nsnc2C23CN4C[C@@H]2[C@H]3C4)c1	100829413	CCIIKCAPSDBABC-ZIAGYGMSSA-N	327.384	1.921	30	1	EDEF	
N#Cc1ccc(NC(=O)C[C@@H](NC(=O)C(F)(F)F)C(=O)O)cc1	27311146	SZNYTDISHYXTID-SECBINFHSA-N	329.234	1.019	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@]1(C)CO1)CC(=C)[C@@H]1C[C@H](O)C[C@H]12	2356493901	KBCXXLJWQCONND-UOSXMMIKSA-N	334.368	1.132	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1	95898257	SEDZELNMUHOWSZ-KZNAEPCWSA-N	342.420	1.869	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	13326244	GMSCGNDWWHJSIY-RVTSROKXSA-N	346.379	1.298	30	1	EDEF	
CN(CC#N)C(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169699015	ACRVRLGVYAXJHZ-QGZVFWFLSA-N	339.403	1.578	30	1	EDEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@](C)(O)C1=O)[C@@H](O)[C@]3(C)O)C2(C)C	2356384620	ULTLCEHKKUQPKL-UPCOPRGNSA-N	332.440	1.987	30	1	EDEF	
C=C1CC[C@H]2C(CO)(CO)[C@@H](O)CC[C@]2(C)[C@@H]1C=CC1=CCOC1=O	2356389508	XVAJNWMIEHRSHM-VXIBKDFQSA-N	348.439	1.740	30	1	EDEF	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)C3CCCC3)[C@@H]2O)c1	2356398818	DJIACLKOGJFVFJ-KZNAEPCWSA-N	343.427	1.083	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(CO)CC[C@H](OC(=O)[C@]4(C)CO4)[C@@]3(C)CC[C@@H]12	2356646082	PDGYHHFWUZYXNN-YJHUZGNISA-N	348.395	1.668	30	1	EDEF	
C[C@H](O)[C@H](C(=O)O)N1C=C2C(=O)C3=CC(C)(C)C[C@@H]3[C@@](C)(O)C2=CC1	2356821710	GDXVZSSBJVVAEF-UPCNBGPOSA-N	347.411	1.253	30	1	EDEF	
Cc1c(N2[C@@H](C)[C@@H]3[C@@H](O)CCN3[C@@H]2NC#N)ccc(C#N)c1Cl	40410391	NLFMMAXQPRCHGC-CEFQPYBMSA-N	331.807	1.518	30	1	EDEF	
Cc1cccc2nc(N3CCN(CC(=O)NO)CC3)c3cccn3c12	40972612	ARXTZNGJWWBBMH-UHFFFAOYSA-N	339.399	1.423	30	1	EDEF	
CC(C)C[C@H](NC(=O)N1CCN(C(C)(C)C)CC1)C(=O)NCC#N	82065456	HNIQFEPHVHPEFM-AWEZNQCLSA-N	337.468	1.167	30	1	EDEF	
CN(C)S(=O)(=O)N1CCc2nc(C#Cc3ccccc3)sc2C1	96272999	AYAXBUXZTIVVBW-UHFFFAOYSA-N	347.465	1.707	30	1	EDEF	
C=C1C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]2C(=C)CO[C@H]2[C@@H]2C(C)=CC[C@H]12	238760056	UQQBRVPVFILOGY-KKZWJZGESA-N	346.423	1.923	30	1	EDEF	
CC[C@H](NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1	13679164	WGVCCFSNQUSAKL-IRXDYDNUSA-N	342.443	1.748	30	1	EDEF	
C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OCCO	166715562	UKZWDZFMHVAQEU-UHFFFAOYSA-N	328.372	1.909	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CC)[C@@]1(O)CCC(=O)[C@@]21C	2356472378	VNEOIQPRCFAFBK-PFCVXKDWSA-N	336.384	1.548	30	1	EDEF	
C=CCN1C(=O)C(C(=O)c2ccc(O)cc2)C(=O)N(CC=C)C1=O	299858004	FZQYVCVGOYILAN-UHFFFAOYSA-N	328.324	1.354	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)C1CCCCC1	13779283	YOZKFIDLBXLPFF-HIFRSBDPSA-N	341.452	1.355	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(-c3cccs3)nc2)C1	1857597385	HMXPWQYHQGKMTA-ROCNGQDHSA-N	345.428	1.439	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)C(=O)[C@@H]2[C@H]([C@H]1CO)C2(C)C	2356415956	CLMMZHMEOLXRQW-YGNFRLIDSA-N	344.407	1.535	30	1	EDEF	
C=C(OC)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356484060	HYZOEVOCGUMGAG-CVWVJMLGSA-N	346.379	1.669	30	1	EDEF	
N#Cc1ccc(C(=O)NC[C@@H]2COCc3nc4cccnc4n32)cc1	2356527778	MSPNRAGGCZDAGL-CQSZACIVSA-N	333.351	1.804	30	1	EDEF	
Cn1c2c(c(=O)c3ccccc31)C[C@@H](OS(C)(=O)=O)C(C)(C)O2	2356529143	VYGZGPODGYJNLU-CYBMUJFWSA-N	337.397	1.597	30	1	EDEF	
C=C(Br)C(=O)Nc1cc(C(=O)NCCC#N)n(C)c1	29229515	QUDZFXLGUPGLFB-UHFFFAOYSA-N	325.166	1.516	30	1	EDEF	
CCCCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1	44417364	RFSXWHDYRQVKKO-WCXIOVBPSA-N	341.452	1.573	30	1	EDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)CC)[C@H]12	238759580	DJLNFYNRDOIZDJ-DSDJDHTHSA-N	336.384	1.665	30	1	EDEF	
C=C1[C@@H]2CC(=O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(C)[C@H](CC[C@H]12)[C@@H]3O	238743466	PXBSRTRBLUYJQB-IIBUERQCSA-N	332.440	1.987	30	1	EDEF	
C#C[C@]12O[C@]1(CO)[C@H]1[C@H](CC2=O)[C@@]2(C)CCCC(C)(C)[C@H]2C[C@H]1O	2356496080	OALKGOAONKVJBG-OZGBQCQWSA-N	332.440	1.922	30	1	EDEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2356585260	JXPCWCQTRISROT-YNVWHYCXSA-N	346.379	1.315	30	1	EDEF	
COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@@H](C)[C@@]1(C)CO	14823999	UYYJOOGGIHJMRL-NIVTXAMTSA-N	332.352	1.906	30	1	EDEF	biogenic
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3C)[C@H]1O5	195033815	KNZUCVGOSRJZOV-JGFXLPJWSA-N	330.384	1.179	30	1	EDEF	
N#CC1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CC1	95557870	CJTVJJOGOYUWJE-HNNXBMFYSA-N	348.447	1.540	30	1	EDEF	
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2C(C)=CC[C@@H](O)[C@@]2(C)C[C@H]1OC(C)=O	2356429766	HQDWHPAIBWZEEH-KRIAZEKOSA-N	338.400	1.362	30	1	EDEF	
CCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1	98208221	NDZPPXQOOUNQTQ-UHFFFAOYSA-N	337.387	1.347	30	1	EDEF	in-vitro
N#Cc1cccc(-n2cnc(NC(=O)[C@@]3(F)CCCN(C#N)C3)n2)c1	1857611732	WJNRLQZQOGVBIE-MRXNPFEDSA-N	339.334	1.363	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C/OC2=O	102045478	CRITYIVQSBBCLE-HNWCRALRSA-N	334.324	1.169	30	1	EDEF	
O=C1CN(/N=C/c2ccc(-c3ccc(O)c(C(=O)O)c3)s2)C(=O)N1	29044109	HCCFUPRXKRNKCF-OMCISZLKSA-N	345.336	1.705	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]21	2356493644	AFQQBXILQNQSCA-FDQIELQPSA-N	348.395	1.832	30	1	EDEF	
CNc1ccnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)c1	95560914	SIMIJFXHWJHJLE-LLVKDONJSA-N	327.392	1.857	30	1	EDEF	
CC(C)C1=C2C3=CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)[C@H](O)C1=O	2356469791	BACAPWYIFVJCTR-FLNBYBTLSA-N	348.439	1.270	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	8242894	BKBYHSYZKIAJDA-FIONOGTBSA-N	348.395	1.251	30	1	EDEF	in-man
N/C(=N/O)[C@H]1c2cccc3c2N(CCNC3=O)[C@H]1c1ccc(F)cc1	28456959	DNFYHIZELWDCHJ-GJZGRUSLSA-N	340.358	1.960	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@H]3C2(C)C)C1=O	101296603	RCFUEHJOOWJAGN-QPUJVOFHSA-N	330.340	1.746	30	1	EDEF	
COc1ccc2c(c1OC)N(C)C(=O)C1=CC(=O)C(C)(C)O[C@]12O	2356781965	CDMBQZNDQHOECP-KRWDZBQOSA-N	333.340	1.130	30	1	EDEF	
Cc1cc(O)c2c3c1C(=O)[C@]1(O)C(=C3C(=O)C2=O)O[C@@H](C)C1(C)C	2356789185	CZOQMSQUIWRKBA-VIIUKITBSA-N	328.320	1.549	30	1	EDEF	
CC1(C)COB(c2ccc(CN(CCCN)CCCCN)cc2)OC1	195984330	AZRSGRLOHWXPBY-UHFFFAOYSA-N	347.312	1.345	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H]4O[C@@H]4[C@@H]1O)[C@H]2[C@@H]3C(=O)O	257426007	GKOVHAGMHIIKFS-WHNUDNHCSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
C=C(CO)C(=O)OCC1=CC[C@@H]2C(=C)C(=O)O[C@H]2CC(CO)=CCC1	255221505	JOUCMZSFDFFLDB-SJORKVTESA-N	348.395	1.595	30	1	EDEF	
O=S(=O)(CC#CCS(=O)(=O)c1ccccc1)c1ccccc1	1659047	WWLQHAQPJMNZBH-UHFFFAOYSA-N	334.418	1.938	30	1	EDEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1	587890838	WOUVVFGGRBWQBJ-UHFFFAOYSA-N	335.194	2.076	30	1	EDEF	
C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2cc3c(O)nc(O)nc3nc21	587560196	XSRCFFBFXJPDAA-VXNVDRBHSA-N	329.312	1.325	30	1	EDEF	
COC1=CC=C/C(=C\NNc2nc3ccccc3n3cnnc23)C1=O	13122504	PTUPKQCDUIOORD-PKNBQFBNSA-N	334.339	1.747	30	3	EDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(C)=O)[C@H]1c1ccccc1	2356407176	RPGIVODCEKMHEE-NUJGCVRESA-N	331.416	1.585	30	1	EDEF	
C[C@@](CCc1ccc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	84618638	LXZXBJSLOPFNQK-QGZVFWFLSA-N	348.424	1.990	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2C[C@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	95911388	BUIOBTSUIYLOKG-WSIAJHGZSA-N	348.395	1.831	30	1	EDEF	biogenic,in-vitro
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)c1	13804287	KFSACKNHIVMODN-UHFFFAOYSA-O	334.421	1.185	30	1	EDEF	
C[C@@]12C(=O)C=C[C@H](O)[C@H]1[C@@]1(C)C[C@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]2O	2356393499	LKTKRRBZVXIDAL-PXJHNNGVSA-N	346.379	1.777	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@]4(C)[C@@H](O)[C@H](C=CC1=O)[C@@]3(C[C@H]4C)OC2=O	2356825333	HCCZDBLWIXYZAQ-YTQNMJCVSA-N	346.379	1.466	30	1	EDEF	
COc1ccc(/C(=N/NC(N)=S)c2cccc(C)n2)cc1OC	95588292	LAXXZYNEZUBQEW-CYVLTUHYSA-N	330.413	1.993	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257574433	VSDJZJDZDIIVFU-YORNYQAQSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
O=C(NO)c1ccc(N2CCN(CCCN3CCCC3)C2=O)cc1	205704022	FUGAQPGLPZMSHL-UHFFFAOYSA-N	332.404	1.534	30	1	EDEF	
CN1CCN(c2nc(O)c(C#N)c(-c3ccc(N(C)C)cc3)n2)CC1	27725647	NKOKXCBQKDILHI-UHFFFAOYSA-N	338.415	1.539	30	1	EDEF	
CO[C@@H]1O[C@]2(OC)C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@]2(O)[C@]1(C)O	2356641548	TXXCMIRGHOXDGD-LPXNKIHUSA-N	328.405	1.182	30	1	EDEF	
C[C@@](CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=O	95554447	NKXXDRHXPHFZJV-OAHLLOKOSA-N	338.385	1.583	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	95871495	GPCXUSSJOICDSP-QWFCFKBJSA-N	340.423	1.212	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257463126	KGTGZKSZLCTQNX-WFKWCTOUSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COC1=C/C(=C/Nn2c(-c3cc(C)[nH]n3)n[nH]c2=S)C=CC1=O	13119596	RXCJETZPDKPCGK-VQHVLOKHSA-N	330.373	1.736	30	3	EDEF	
COc1ccc(S(=O)(=O)[C@H](Cc2ccccc2)C(=O)NO)cc1	13520733	HBIQJOZNDMPMAG-OAHLLOKOSA-N	335.381	1.586	30	1	EDEF	
COc1cc([C@@H](C)C#Cc2cnc(N)nc2N)cc(OC)c1OC	14968131	SZUKDSREWMWEHD-JTQLQIEISA-N	328.372	1.822	30	1	EDEF	
C[C@H](O)CNC1=CC(=O)C(SC/C=C/c2cccnc2)=CC1=O	1857644779	GRVUPYOFICRKFZ-PYEVWLCESA-N	330.409	1.718	30	1	EDEF	
N[C@@H](CC1=C/C(=N\CCc2ccc(O)cc2)C(O)=CC1=O)C(=O)O	58638764	IBNHJDACIBZXSZ-AZDDOORDSA-N	330.340	1.129	30	1	EDEF	in-vitro
CC(=C[C@@H](C)C(=O)O)C(=O)c1c(O)c(C)cc2c1C(=O)C=C(N)C2=O	2356663154	VRLJPBYCMKKPQP-SECBINFHSA-N	343.335	1.772	30	1	EDEF	
CC(=O)N1CCN(c2cc(Nc3ncc(C#N)s3)ncn2)CC1	28570680	YXOCOTDGBVGRJE-UHFFFAOYSA-N	329.389	1.217	30	1	EDEF	
C[C@@H](NC(=O)[C@H]1CCCC[C@@H]1S)C(=O)N1CCC[C@@H]1C(=O)O	26946067	GUCVFMVKCYXYNT-KXNHARMFSA-N	328.434	1.055	30	1	EDEF	
C=C(C)[C@@H]1C[C@@]23C(=O)[C@H](C(=O)C(C)C)C(=O)[C@]2(O)C(=O)C[C@H]3C1(C)C	238734246	VAYRSYYWQRESEN-VGAPKVLASA-N	346.423	1.908	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@H]1C(=O)N(O)C(=O)c2cc(F)ccc21	169349223	BUZMGWVENCPVAN-AWEZNQCLSA-N	346.289	1.736	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccccc2-c2cccnc2)C1	1857572428	PREWYNHIZDLNRO-MHPUSIFOSA-N	338.411	1.982	30	1	EDEF	
C=C1CC[C@@H]2C(CO)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	59586601	XVAJNWMIEHRSHM-FVOVEAPISA-N	348.439	1.740	30	1	EDEF	biogenic,in-vitro
COc1ccc(OC)c(CCN/C(N)=N\c2nc(C)cc(C)n2)c1	28390753	STNUYIPKNOJZDX-UHFFFAOYSA-N	329.404	1.889	30	1	EDEF	
C=C1[C@@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@H]1[C@@]42C[C@@H](O)C[C@@]1(C)C(=O)O2	104354827	LFUHRHARIGPIGN-UDKSSTFVSA-N	330.380	1.746	30	1	EDEF	in-man
C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccncc1	28350464	GRVOEPUJKPFUKG-GOSISDBHSA-N	346.350	1.621	30	1	EDEF	
CC(=O)NC1=C(O)C(=O)C=C(NC(=O)C(C)=C[C@H](C)C=C(C)C)C1=O	2356793312	HEMSQCJCWBXJNK-SNVBAGLBSA-N	346.383	1.593	30	1	EDEF	
COC1=C/C(=C/NN2CCN(c3ccccc3OC)CC2)C=CC1=O	135671322	JISFSXIZAPSFNX-CCEZHUSRSA-N	341.411	1.875	30	3	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)[C@@H]3O	169664119	GIUXMMHBAIUPAN-RELJXXFQSA-N	334.456	1.779	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](On2ccccc2=O)[C@]1(C)O	13825247	PMJNYIBFTBBGIL-AEFFLSMTSA-N	326.352	1.812	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Br)c1	169310688	OBPHWPOFNKZVTB-JTQLQIEISA-N	337.177	1.088	30	1	EDEF	
C=C1c2c(O)c(C)c(O)c(C(C)=O)c2O[C@@]12C=C(C(=O)O)C(=O)C2	169323850	HRDLBXVUHOSWRE-QGZVFWFLSA-N	330.292	1.737	30	1	EDEF	
CCC#CCN1CCC[C@@H]1CNC(=O)[C@H]1COc2ccccc2O1	84729279	VZFZXPHNFXEVRV-CRAIPNDOSA-N	328.412	1.820	30	1	EDEF	
C=C1[C@H]2C[C@]3([C@H](CC2=O)[C@@]24[C@@H](O)CC[C@@]5(C)CN[C@H]2[C@@H]3C[C@H]54)[C@@H]1O	238766325	MWZJXBFZRGVUDV-HBUBYJLQSA-N	329.440	1.268	30	1	EDEF	
CC(C)(C)NC(=O)[C@]1(C)CCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	1772579886	SUASAELTWQWYNI-WNLSXJKCSA-N	336.348	1.818	30	1	EDEF	
O=C[C@]12CC=C3O[C@H]4OC5(CCCCC5)O[C@@H]4[C@H]3[C@H]1C(=O)C=CC2=O	5566786	WYQFWTFOBXWRLO-DZVNLGKHSA-N	344.363	1.832	30	1	EDEF	
COC(=O)C1=CC(OC)=CC(=O)[C@]12OC(=O)c1c(O)cc(C)cc1O2	169411040	YHXYUFVUDCUDMZ-QGZVFWFLSA-N	346.291	1.159	30	1	EDEF	
CNC(=O)c1ccc(N2CCC(Oc3ccccc3C#N)CC2)nn1	28655353	HIPSFBXGHMKRAR-UHFFFAOYSA-N	337.383	1.756	30	1	EDEF	
NC(N)=N/N=C\c1c(-c2ccc(F)c([N+](=O)[O-])c2)nc2sccn12	73140228	LJYYODHTWOGGCX-FMQZQXMHSA-N	347.335	1.717	30	1	EDEF	
C[C@]1(CNC(=O)c2ccc(C#Cc3ccccc3)cc2)NC(=O)NC1=O	89469476	DQJSVIFQUKOMNT-HXUWFJFHSA-N	347.374	1.414	30	1	EDEF	
C[C@](CCc1cc(-c2ccccc2)n[nH]1)(C(=O)NO)S(C)(=O)=O	95556014	HIQCKZQCRKKTHS-HNNXBMFYSA-N	337.401	1.318	30	1	EDEF	
CC#Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O	5853455	NOHTUAUSWSCHDT-UHFFFAOYSA-N	332.381	1.026	30	1	EDEF	
C=CCN1C(SCC(=O)NC(C)(C)C)=NN/C1=C1/C=CC=CC1=O	104014528	IVHLBVDRKCDFSE-NTCAYCPXSA-N	346.456	1.903	30	3	EDEF	
COc1cccc(C(=O)N[C@H]2CNc3ccc(C(=O)NO)cc3C2)c1	113845227	OYJRHGRZGRLWPX-CQSZACIVSA-N	341.367	1.581	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCCC2)nc1)C(=O)NCC#N	82061210	VNZIWNKWHUCGSV-HNNXBMFYSA-N	343.431	1.466	30	1	EDEF	
N#C/N=C(\NCCCN1CCN(c2ccccn2)CC1)c1ccccn1	82156563	RYRUUOFCTXRLPJ-UHFFFAOYSA-N	349.442	1.506	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/CCOC2=O	145242859	MYNRXHHRHQIJLU-GCXWQPIOSA-N	348.351	1.212	30	1	EDEF	
Cc1ccc2c(c1)OC(=O)[C@@H]([N+](=O)[O-])[C@@]21NCCc2ccc(O)cc21	963328516	HFWBOXXOEGXSJI-SJLPKXTDSA-N	340.335	1.654	30	1	EDEF	
COc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1OC	103225626	CMDCDXLINOLVID-QGMBQPNBSA-N	342.384	1.923	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12	2356621299	VFEDDVSXVXKPDJ-PMPPEGIFSA-N	346.379	1.488	30	1	EDEF	
CCCCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	73314114	PYIDGJJWBIBVIA-ICUGJSFKSA-N	348.480	1.724	30	1	EDEF	
C[C@@H]1CC/C(=N/Nc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	40465675	IBDYEIHUMWLPHD-ICHPLGEASA-N	327.344	1.533	30	1	EDEF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](C[S@](=O)CC(=O)NO)C1	13584873	IDGXSXYPWWIJPY-MZOGBMEOSA-N	344.864	1.629	30	1	EDEF	
COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccccc1)C2=O	101930723	UQFBQDRIPMMBLB-UHFFFAOYSA-N	340.339	1.683	30	1	EDEF	
NC(=O)OCc1c2c(n3c1[C@@H]1C[C@H]1C3)C(=O)C=C(N1CCCC1)C2=O	100900184	KBHMHYRFYKBMIG-VHSXEESVSA-N	341.367	1.559	30	1	EDEF	
O=C(C[C@@H]1Sc2ccccc2N(CC(=O)N2CCCC2)C1=O)NO	29250335	UWTTTWMNXVJWFN-ZDUSSCGKSA-N	349.412	1.012	30	1	EDEF	
CN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1	28523139	GGIYZDYECWVVJO-WNKMSZAISA-N	336.329	1.333	30	1	EDEF	
C[C@](CCc1ccc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	84618640	LXZXBJSLOPFNQK-KRWDZBQOSA-N	348.424	1.990	30	1	EDEF	
COc1cccc([C@@H]2c3oc(CO)cc(=O)c3OC(=N)[C@@H]2C#N)c1	169700565	JCALGHHTXMASMD-OCCSQVGLSA-N	326.308	1.782	30	1	EDEF	
CC1=NC=C(CO)/C(=C/N/N=c2\sc3ccccc3n2C)C1=O	103804792	VYGMDMJZEVMKKK-HXOKLYAYSA-N	328.397	1.449	30	3	EDEF	
N=C(N)N/N=C/c1c2ccccc2c(/C=N/N=C(N)N)c2ccccc12	43397131	PCUJQXLESSFDIJ-WDBPGAOMSA-N	346.398	1.417	30	1	EDEF	
COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c(OC)c1	653786664	ATGLEOCFRCGDJZ-LBPRGKRZSA-N	325.365	1.745	30	1	EDEF	
CCCC[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1	13492515	XIPQFCXPLZSTSK-GJZGRUSLSA-N	338.452	1.641	30	1	EDEF	
N#Cc1ccc(CN(CC(=O)NO)Cc2cccc(C(=O)O)c2)cc1	1857646050	PBVCVYJAQNNUBM-UHFFFAOYSA-N	339.351	1.764	30	1	EDEF	
C=C[C@H]1c2cc(O)c(OC)cc2[C@@]2(O)C[C@@]1(OC)C(OC)=CC2=O	2356462505	UVODXVDWVWOACM-NBHSMZAVSA-N	332.352	1.760	30	1	EDEF	
COc1cc2c(cc1OC)=C(C)N(C)/C(=C1\C=CC(=O)C(O)=C1)C=2	377817252	ZCRXXGUCVLZSKQ-NTCAYCPXSA-N	325.364	1.393	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(CCO)cc3[nH]2)C1=O	587038192	DRKIQYFOTGYGDB-CYBMUJFWSA-N	331.397	1.890	30	1	EDEF	
N#Cc1ccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2c1	586929085	AXYPPTRYZDNPME-UHFFFAOYSA-N	326.381	1.867	30	1	EDEF	
CC(=O)O[C@H]1CCc2c3c(n(C(C)=O)c21)C(=O)C(N1CC1)=CC3=O	13558540	TZRZSVREXTZZFS-ZDUSSCGKSA-N	328.324	1.277	30	1	EDEF	
CCCCS(=O)(=O)N[C@H]1CCc2ccc(C(=O)NO)cc2C1	113847559	HISVJWWQAMOUNR-AWEZNQCLSA-N	326.418	1.382	30	1	EDEF	
COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@H](OC)[C@@H]1O[C@H]14)OCO2	2356415765	VXGWEUCZZKLWFB-OQCLIDNCSA-N	331.368	1.436	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100783797	NYKKBHKMCOFCSE-SJGKYTLNSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COc1ccc(S(=O)(=O)[C@@H](C)/C=C(C)/C=C/C(=O)NO)cc1	66251486	VGCKRGZWCWAKQV-WALQBCQJSA-N	325.386	1.865	30	1	EDEF	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC1(CC(=O)O)CCCC1	8300668	BTWZZTDOPURIFP-HRCADAONSA-N	332.444	1.871	30	1	EDEF	biogenic
C=C1OC(=O)C2=C1O[C@@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@H]1C	33894988	VSUPSZGXABDKGD-JAUJMPKLSA-N	334.368	1.217	30	1	EDEF	in-vitro
O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCCO)NO	147719747	FNOKUWISQMMAIS-HWKANZROSA-N	338.367	1.999	30	1	EDEF	
CCc1c(OC)cc2c(c1O)C(=O)C1=C(C[C@@](C)(O)[C@@H](O)C1)C2=O	2356413797	BAJJMRGKKYSMIS-SCLBCKFNSA-N	332.352	1.545	30	1	EDEF	
C[C@H]1CC/C(=N\Nc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	40465678	IBDYEIHUMWLPHD-AUXBAGKGSA-N	327.344	1.533	30	1	EDEF	
N#Cc1nc2nc(CNC(=O)c3cc4c(s3)CCC4)[nH]c2nc1C#N	587035638	XEXFTCIFJXXHQM-UHFFFAOYSA-N	349.379	1.576	30	1	EDEF	
CN(Cc1nc2cccc(C#N)c2[nH]1)S(=O)(=O)c1cccnc1	586928873	NDVHHHCGBRMSJQ-UHFFFAOYSA-N	327.369	1.650	30	1	EDEF	
O=C(O)CNC(=O)[C@@H](/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1	52986905	UTDWIAWELBMUDF-RHTHQAGFSA-N	340.379	1.827	30	1	EDEF	
C[C@@]12C(=O)C=C[C@H](O)[C@@H]1[C@@]1(C)C[C@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]2O	2356393501	LKTKRRBZVXIDAL-ZZJDXSFPSA-N	346.379	1.777	30	1	EDEF	
C=C1C[C@H](C(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12	2356729357	AVPOASDFFDXLQS-OYNZLANYSA-N	344.407	1.723	30	1	EDEF	
O=C(CCCC1CCN(S(=O)(=O)Nc2ccccc2)CC1)NO	73326621	RFZNBOCVQYKGRQ-UHFFFAOYSA-N	341.433	1.731	30	1	EDEF	
CC(=O)N[C@@H](Cc1ccc(OCCc2ccccc2)cc1)C(=O)NO	95561556	HYLMOGQPCGXZDA-SFHVURJKSA-N	342.395	1.861	30	1	EDEF	
CC(=O)OC1=C[C@@]2(OC(C)=O)CC(C)(C)[C@@H]1[C@H]1C(=O)C=CC(=O)[C@@H]12	5663877	HGLNSMLFIIDKCZ-NBOOPKSLSA-N	332.352	1.735	30	1	EDEF	
C[C@H]1CCCN(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)O2)C1	100524095	UMWOINJJBIQJTD-NSHDSACASA-N	333.413	1.776	30	3	EDEF	
CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN2CCOCC2)[C@H]13	35878041	WZRAIPYAECTCGI-JLZSVDHQSA-N	333.428	1.764	30	1	EDEF	
CN(C)/C=[N+]1/[C@@H](Cc2ccccc2)C(=O)O[B@@-]1(F)c1ccccc1	299844893	KTWGOAJSPLOCHK-WXAGDZRUSA-N	326.180	1.573	30	1	EDEF	
CCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	13215447	IICCKIWFUIOTEJ-SECBINFHSA-N	331.328	1.070	30	1	EDEF	
COC1=CC=C/C(=C\NC[C@@H](C)N/C=C2\C=CC=C(OC)C2=O)C1=O	103823650	QCVAMQLGMGIQDS-GDLVLUHNSA-N	342.395	1.660	30	3	EDEF	
C=C(CO)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356506634	HTVSBZVXKQZZQX-GBSBYGIASA-N	346.379	1.346	30	1	EDEF	
C=CC[N+]1(C)CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5	36387503	PCSQOABIHJXZMR-UCBAFSCYSA-O	342.415	1.446	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OCC(C)C)[C@H](O)C(=C)[C@@H]1C[C@H](O)C(=C)[C@@H]12	238779351	XXEXZAUEFIXLCX-NKPHKUNOSA-N	334.412	1.609	30	1	EDEF	
N[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccsc2/C(=N/O)[C@H]1O	16958887	WPZDPSRIOXTUPX-QUWNCYGFSA-N	331.397	1.028	30	1	EDEF	
COc1c(O)ccc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1	28714261	ATAAQSFLTNQITJ-IHRRRGAJSA-N	329.400	1.669	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(C3CC3)[C@H]2[C@@H]1F	28868135	HKRZQHGPIIHIJN-HUUCEWRRSA-N	338.354	1.872	30	1	EDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356596272	DSQVDVNRUHEULI-KSPMYQCISA-N	348.395	1.305	30	1	EDEF	
O=C(C[C@H]1Sc2ccccc2N(C[C@H]2CCCCO2)C1=O)NO	29248043	BFCGFXSRRAZSEW-BXUZGUMPSA-N	336.413	1.959	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C\[C@H]1O)[C@H]4O	100307751	CDXKGPDOCVNEGD-WMFZECOHSA-N	348.395	1.258	30	1	EDEF	in-vitro
O=C(NO)[C@@H]1COC(c2cnn(-c3ccccc3)c2C(F)(F)F)=N1	26849053	AAXNUNXDIMWRLT-JTQLQIEISA-N	340.261	1.542	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](C(=O)C(=CCO)CO)[C@H]12	2356568043	DYOLWJHGBLMXRV-MJQMVNBJSA-N	344.407	1.867	30	1	EDEF	
C[C@@H]1CC(=O)C2=C(C1)[C@H]1O[C@H]1[C@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O	29042162	KALVKBCVJGXOKE-MGMSQYKASA-N	342.347	1.046	30	1	EDEF	
C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@H]2O)[C@@]2(C)CC[C@@H](C)[C@@H](C)[C@H]2[C@@H](O)[C@H]1O	504498889	WXCLYJRXZRNKLS-HXUKGLPCSA-N	348.439	1.246	30	1	EDEF	biogenic
CCCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96917900	CLDSLMGKBORMSU-HNNXBMFYSA-N	330.469	1.349	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1Cc2ccccc2C1	13679145	BBFUKEULRYQOAJ-INIZCTEOSA-N	326.400	1.023	30	1	EDEF	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccccn2)C1=O	1857585748	ZHUVLOAXRULSIC-GOSISDBHSA-N	334.335	1.603	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1C[C@H]2[C@](C)(C[C@H]1OC(C)=O)[C@@H](O)CC[C@@]2(C)O	2356556964	VDEOYVNIVWHZLJ-BBIYFSQSSA-N	340.416	1.586	30	1	EDEF	
CC(C)CCNC(=O)CNC(=O)[C@H](CC(=O)NO)Cc1ccccc1	36322523	QOAFLPMTBHCDPT-HNNXBMFYSA-N	349.431	1.019	30	1	EDEF	
O=c1c2ccc(/C=N/NC3=NCCN3)cc2oc2cc(O)cc(O)c12	40954013	LDQSBCOLZNGRGK-DNTJNYDQSA-N	338.323	1.240	30	1	EDEF	
O=C(CCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)NO	95587154	UGRPRGWEEBXORM-UHFFFAOYSA-N	336.369	1.653	30	1	EDEF	
C=C1C[C@H](OC(=O)C(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]21CO1	2356465735	FOMHPECKWLAUSD-NZEQUTRZSA-N	348.395	1.378	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1[C@@H]2C(=O)C(=O)C[C@@H]2C[C@H](C)[C@@H]2C=CC(=O)[C@]21C	2356590411	MZQIJCCLSMPUEX-AMJRKNMKSA-N	346.379	1.022	30	1	EDEF	
C=C1C[C@H](C(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@@H]12	2356729358	AVPOASDFFDXLQS-YUAHOQAQSA-N	344.407	1.723	30	1	EDEF	
O=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO	84704785	RXQISZKOIVQTHA-INIZCTEOSA-N	327.384	1.645	30	1	EDEF	
C=CC[N@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	253733771	HJDWPCLBBHHTIG-RIKWGHSYSA-O	326.416	1.899	30	1	EDEF	
Cn1c(COc2ccc(/C=N/NC3=NCCN3)cc2)c[n+]2ccccc12	6072356	LVVXLQZFYVODQR-WSDLNYQXSA-N	349.418	1.226	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N1CCNCC1)=C\CC[C@@]1(C)O[C@@H]21	1772637728	PBSODCYHRZXIMC-ZJQQOWBJSA-N	346.427	1.174	30	1	EDEF	
N#Cc1c(-c2ccco2)[n+](=O)c2ccc(C3OCCO3)cc2n1O	1772587645	MOJXNQLYDZAONA-UHFFFAOYSA-N	326.288	1.970	30	1	EDEF	
COC1=CC=C/C(=C\NNC(=S)Nc2cccc(C(=O)O)c2)C1=O	13120286	CQVHLCIGWVVKCN-PKNBQFBNSA-N	345.380	1.729	30	3	EDEF	
CCCCCCCCCCCCN[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	169330497	GZXJQKPLSAWRTN-ADHGMGHFSA-N	331.497	1.713	30	1	EDEF	
Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1cccs1)c(C#N)[n+]2[O-]	103147765	JPKQCEQOXVXZPB-UHFFFAOYSA-N	340.364	1.909	30	1	EDEF	
COc1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1OC	35899739	XWSDQAGHDSZHDJ-UHFFFAOYSA-N	328.376	1.829	30	1	EDEF	
NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccccc3)c2)nc1N	40879390	GPXVQHMVAOPWSO-UHFFFAOYSA-N	332.367	1.806	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(C(=O)O)nn2c1	587912063	ADBZNLSXXCHJQC-UHFFFAOYSA-N	328.715	1.884	30	1	EDEF	
COc1ccc(C2(Nc3ncc(C(=O)NO)cn3)CC2)cc1OC	166668264	CDGTYHUGHGCVGH-UHFFFAOYSA-N	330.344	1.714	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)O)[C@H]1O[C@@H]1[C@H]2O	100775012	GKOVHAGMHIIKFS-IOGRUFFSSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)C)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O	2356638322	ZTWGPLAYNYLUSL-JCELZLRTSA-N	348.395	1.712	30	1	EDEF	
CC(C)[C@]12O[C@H]1C=C1[C@@]3(C)CCC4=C(COC4=O)[C@H]3C[C@@H]3O[C@]13[C@@H]2O	64503791	CPHCTJCPWHEHJK-DIFBKIQNSA-N	344.407	1.892	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(F)c1)N1C[C@H](CC)C=N1	72124640	NYRNJCUCECMHEN-LLVKDONJSA-N	326.397	1.808	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc2ccc(F)cc12	96270276	CRWCYVOHVXAEMF-LBPRGKRZSA-N	326.331	1.618	30	1	EDEF	
COC1=CC2=C3C(=c4cc(OC)c(OC)cc4=CN3C)CC2=CC1=O	377364987	UJJNOHQDHANFJX-UHFFFAOYSA-N	337.375	1.235	30	1	EDEF	
Cc1cncc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586929694	YSFYPDHKPBFZLW-UHFFFAOYSA-N	341.396	1.959	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\CC/C(C)=C/[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	169653706	NMLGOWUQMSVVMQ-JHCUXWSCSA-N	348.395	1.593	30	1	EDEF	
C=C(C)COC1CN(C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)C1	169707522	LFCYAMHFEITVFX-ZZXKWVIFSA-N	327.384	1.783	30	1	EDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2C[C@@H]2[C@@H]1[C@@H](OC(C)=O)C[C@]2(C)O	2356393482	KZIDPEQFJTXYLP-NVRAYYNESA-N	338.400	1.459	30	1	EDEF	
N#CC1(C#N)N[C@@H](c2ccsc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21	31871201	HKMRFGILPPETFM-KKUMJFAQSA-N	348.387	1.984	30	1	EDEF	
COc1ccc(/C=N/n2cnc3[nH]ncc3c2=O)c(OC)c1OC	96911046	NHTCROWACCEFHC-NGYBGAFCSA-N	329.316	1.028	30	1	EDEF	
COC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1ccc2c(c1)OCO2	96905804	BCBUIXJLXRFIBD-TZNOJPMFSA-N	333.340	1.456	30	1	EDEF	
O=C(CN1Cc2c(Cl)cccc2N(CC2CC2)S1(=O)=O)NO	13862889	QFNNBUQZNACEOM-UHFFFAOYSA-N	345.808	1.122	30	1	EDEF	
CC/C(=N\C[C@H]1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O	169689352	QPEIMCBWSLGBSV-DVDIPCOMSA-N	343.383	1.610	30	1	EDEF	
CO[C@H]1OC2=CC(=O)CC[C@@]2(OC)[C@@H]2Oc3cc4c(cc3[C@H]12)OCO4	34512660	HBIQAWIIHPPSED-MHORFTMASA-N	346.335	1.895	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@H]1C(=O)N(O)C(=O)c2c(F)cccc21	169349229	UUTIHNKOBSUYFJ-AWEZNQCLSA-N	346.289	1.736	30	1	EDEF	
COC(=O)c1sccc1-n1c(S)c(C#N)c(N)c(C#N)c1=N	103537918	ZBYFCEWFQNZLEC-UHFFFAOYSA-N	331.382	1.419	30	1	EDEF	
CO[C@@]1(C#C[C@@](O)(c2ccccc2)c2cncnc2)CN2CCC1CC2	28567924	KGGLWTNSVNKIRD-LEWJYISDSA-N	349.434	1.827	30	1	EDEF	
CC1=C[C@H]2[C@]3(O)[C@H](C)CC(=O)C(=C(C)C)[C@H]3C=C(CO)C[C@]2(O)C1=O	2356764750	JSBWUKAMSCHWIJ-HLNPZMCISA-N	346.423	1.478	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1[C@H](O)[C@H]1NC(=O)[C@H](C)NC1=O	2356803269	WWTLLWSFFUIRKA-VQISRLSMSA-N	341.411	1.668	30	1	EDEF	
CCOC(=O)c1sc2ncnc(-n3ncc(C#N)c3N)c2c1C	958066022	RVIRVAYDKYNAMX-UHFFFAOYSA-N	328.357	1.816	30	1	EDEF	
CC(C)C/C=C/C=C/C(=O)NC1=C[C@](O)(CCC(N)=O)C=CC1=O	13431915	MEGDALVBZDBGAT-HNXMYGOKSA-N	332.400	1.281	30	1	EDEF	in-vitro
O=C([C@@H](CS)Cc1ccccc1)N(CCS(=O)(=O)O)C1CC1	13449659	OFGSQFGXBRATEZ-CYBMUJFWSA-N	343.470	1.654	30	1	EDEF	
COCC/N=C1/C=C(O)c2c(c(COC(N)=O)c3n2C[C@H]2C[C@@H]32)C1=O	100894680	UXRWOXKCLCYPFX-RMRCENPASA-N	345.355	1.383	30	1	EDEF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NCCS)C(=O)O	26289603	AVPHNXYWKJFMRS-LSDHHAIUSA-N	338.473	1.733	30	1	EDEF	
C=CCO[C@@H](CC=C)[C@H](NC(C)=O)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\C	29040254	MVXMDKOFWZTMSB-DQUIIJSRSA-N	336.432	1.646	30	1	EDEF	
C=C(C)C(=O)[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356537030	WPPJFAOGWLRIDB-OZSDWXKXSA-N	344.363	1.410	30	1	EDEF	
CCCCCCC[C@H](O)C=C[C@H]1[C@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	2356660971	XDVNOKOPZHBIMT-RVFOSREFSA-N	325.405	1.055	30	1	EDEF	
COC[C@@H]1OC(=O)C[C@@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C	2356719566	BMUNRNSPTWTXMH-VKRBFWPRSA-N	348.395	1.200	30	1	EDEF	
C#Cc1ccc2nnc(CNc3ccnc4cc(OC)cnc34)n2n1	139882884	NEUFBLWRVSXKNE-UHFFFAOYSA-N	331.339	1.670	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@@H](C)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]12	15060214	LUUQJBCYJIHGPD-WUDAVKCJSA-N	348.395	1.138	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@H]4O[C@@H]4[C@H]1O)[C@H]2[C@@H]3C(=O)O	104355553	GKOVHAGMHIIKFS-GMCSMRNZSA-N	346.379	1.123	30	1	EDEF	in-man
O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	100615885	VKYNYPBNPCWUIW-AQGHEJEXSA-N	327.296	1.575	30	1	EDEF	
O=C(CS)N[C@H]1Cc2ccccc2[C@@H]2CCC[C@@H](C(=O)O)N2C1=O	26171606	CZDSEQUNZGMJPF-IHRRRGAJSA-N	348.424	1.164	30	1	EDEF	
CC(=O)Nc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1	38985148	MIFQACIVMWNWPU-VCHYOVAHSA-N	331.397	1.912	30	1	EDEF	
C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)nn1)C(C)(C)O	96933545	AZRUYFVGHLIIFR-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
CC1=C(C)[C@@H]2[C@H](O)[C@@H](O)C3=C(C(=O)[C@H](O)[C@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC1	238770748	URHBBLKORFXCSE-KZDNECONSA-N	346.423	1.310	30	1	EDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	95099432	QKJHMSVYYFCUJP-MRCBJOPHSA-N	342.439	1.529	30	1	EDEF	biogenic,in-vitro
COc1ccc(/C=N/CCc2ccc(S(N)(=O)=O)cc2)c(O)c1	299836870	OOTYLDJVEFMLQR-WOJGMQOQSA-N	334.397	1.710	30	1	EDEF	
C[C@H](N[C@H](C(=O)NO)[C@@H](C)O)c1ccc(C#Cc2ccccc2)cc1	1772637166	AQMBHDNBLFKZNE-KHYOSLBOSA-N	338.407	1.992	30	1	EDEF	
O=C1C2=N[C@H]3C[C@@]45C[C@@H](C(=O)C=C4S3)N3CCc4c[nH]c1c4C3=C25	209616326	XPQKXHQWGMXAQU-NWPSBWSYSA-N	335.388	1.923	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@@]3(C)O	2356483155	YJJAMYDPWUFEHG-HHPIOPEGSA-N	330.380	1.596	30	1	EDEF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@]23C(=O)C=C(C)[C@]3(C)[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356500337	UQVLTSKOVMGPEN-CRNDUTMOSA-N	334.368	1.563	30	1	EDEF	
CCCCCCCCCC=C1OC(=O)C2=C1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O	2356876020	ZURJKWSUELFRGO-VVLHAWIVSA-N	340.416	1.322	30	1	EDEF	
CC1=C(C)C(=O)C(C2=CC(=O)C=CC2=O)=C(C2=CC(=O)C=CC2=O)C1=O	73386040	XGMCXKNPJKEQOG-UHFFFAOYSA-N	348.310	1.040	30	1	EDEF	
C=CCn1c(=O)c(NCc2cccc(O)c2)c2n(c1=O)[C@@H](C)CN2	82210735	FQQJNRAKHQVYGC-NSHDSACASA-N	328.372	1.500	30	1	EDEF	
CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N/CC(=O)OC	1779593163	NVQGXSJJBXUBTM-CAOOACKPSA-N	337.763	1.810	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(OC)cc1	2356657877	WTLAXDLYYXKUMC-QLFBSQMISA-N	336.457	1.870	30	1	EDEF	
O/N=C/c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	40422903	ZCTXBFOYIFMVCY-UHFFFAOYSA-P	348.406	1.974	30	1	EDEF	
N#Cc1cncc(N2CC[C@@H](S(=O)(=O)c3ccc(O)cc3)C2)n1	96172347	SMEBLRVJSARLQX-CQSZACIVSA-N	330.369	1.106	30	1	EDEF	
C=C1c2c(O)c(C)c(O)c(C(C)=O)c2O[C@]12C=C(C(=O)O)C(=O)C2	169323852	HRDLBXVUHOSWRE-KRWDZBQOSA-N	330.292	1.737	30	1	EDEF	
C#CCOc1cccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)c1	1857560632	BNEZJYRFEPFBQH-CPNJWEJPSA-N	328.393	1.965	30	1	EDEF	
N#Cc1cc(-c2ccnc(NC(=O)[C@H]3CN(C#N)CCO3)c2)ccn1	1857567827	KKVHUHRFLOQUGU-OAHLLOKOSA-N	334.339	1.136	30	1	EDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356434368	OTRINJUJLXCDRB-MABMQTIPSA-N	348.395	1.712	30	1	EDEF	
C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=O)C=C[C@@H](O)[C@H]32)C1=O	7998774	YPJQUQCYASEHHE-BCAFQQORSA-N	339.391	1.875	30	1	EDEF	
CCOC(=O)C1=Nc2ccc(F)cc2/C1=N/NN1CCSCC1	100491758	WIAUIJXMHHNLMB-AQTBWJFISA-N	336.392	1.732	30	3	EDEF	
C[C@H]1CO[C@H]2C(CN3CCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996720	MVPDATBKVYTOSO-FGDXXIHYSA-N	348.374	1.255	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)C)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	2356638323	ZTWGPLAYNYLUSL-QLXAOWJFSA-N	348.395	1.712	30	1	EDEF	
COc1c(O)ccc2c1C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@@H]2O[C@H]1C	13372765	VQAHDQIOJTXEAY-POOKCAQDSA-N	330.292	1.179	30	1	EDEF	biogenic
C=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@]21C	257550761	UAGDSHSRQZJWSQ-HQCZYBCVSA-N	348.395	1.424	30	1	EDEF	
CC(C)(C)OC(=O)NCCCC1=CC2=CC(=O)[C@@](C)(O)C(=O)C2=CO1	8860615	SDJNOXGCSKOOTC-GOSISDBHSA-N	349.383	1.919	30	3	EDEF	
C=C(CO)C(=O)OCC1=CCCC(C)=C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C1	2356452387	NMLGOWUQMSVVMQ-GVDBMIGSSA-N	348.395	1.593	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@@]3(C)CO3)=CC[C@H]12	2356700911	LOUNGXZNOZNTTI-GPMSIDNRSA-N	348.395	1.835	30	1	EDEF	
COc1c(O)ccc2c1C(=O)C1=C(C2=O)[C@@H]2OC(=O)C[C@@H]2O[C@@H]1C	13372764	VQAHDQIOJTXEAY-GANJJBFRSA-N	330.292	1.179	30	1	EDEF	biogenic
C/C(=N\NC1=NC(=O)[C@H](C)S1)c1ccc(N2CCOCC2)cc1	96927930	YJXBVQNXSDPSOL-HWQJWEFDSA-N	332.429	1.855	30	1	EDEF	
CO/N=C(\N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cn3)o2)nc1	299854409	YFRKBXFEZJONPH-UHFFFAOYSA-N	336.355	1.954	30	1	EDEF	
COC1=CC(=CNn2c(C)nc3ccccc3c2=O)C=C(OC)C1=O	13120494	FLNLAVKTZCVACT-UHFFFAOYSA-N	339.351	1.776	30	3	EDEF	
CCCS(=O)(=O)[C@@]12O[C@H]1C(=O)c1c(OC)ccc(OC)c1C2=O	1857613994	AGEOFECPAUHGIW-LSDHHAIUSA-N	340.353	1.003	30	1	EDEF	
NC(=NO)c1ccc(-c2ccc(N3C[C@H](CO)OC3=O)cc2)cc1	1857760033	SJZJNUGQVGYMDY-OAHLLOKOSA-N	327.340	1.766	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356301058	YYWGTVLNPNAIHS-IPYPFGDCSA-N	338.860	1.962	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H](O)C[C@@H]1O)[C@@H]2[C@H]3C(=O)O	100778381	ZGHAVKULRAPSKM-FNNZVUCLSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CC[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccc(C#N)c1	2356729790	JYLVCDOJXCPWSG-PMPSAXMXSA-N	333.457	1.957	30	1	EDEF	
CC(C)C[C@H](NC(=O)N1CCc2ccccc2C1)C(=O)NCC#N	82065382	XPYKGAKBTVWQPY-INIZCTEOSA-N	328.416	1.809	30	1	EDEF	
C[C@H](C#N)C(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1	145295016	HTHSDNKHQYZZDG-BZPMIXESSA-N	326.404	1.791	30	1	EDEF	
C=C1C[C@H](OC(=O)C(C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]21CO1	2356465736	FOMHPECKWLAUSD-XERRWTOISA-N	348.395	1.378	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)[C@H](O)C[C@@H]2O)[C@H]2OC(=O)C(=C)[C@@H]21	2356519726	NTCSHISKGXYZGN-CBBYWHCQSA-N	348.395	1.424	30	1	EDEF	
COc1c(O)c2c(c(O)c1OC)C(=O)C1=C(C[C@@H](C)O[C@@H]1C)C2=O	14827878	CIZJVCVZHABPLI-RNFRBKRXSA-N	334.324	1.988	30	1	EDEF	biogenic
N#CCNC(=O)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2	143879598	SZMFRSIFZYFUHP-QGZVFWFLSA-N	339.403	1.626	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257563013	VFOHPKBOIYTDJT-WLYOKQIDSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCC(=O)N1Cc2ccccc2C1	40955472	DHJQGELJULZCPM-IRXDYDNUSA-N	340.427	1.541	30	1	EDEF	
COC1=CC(=O)/C(=C2/NC(N)=NC=C2Oc2cccc(OC)c2)C=C1	104028070	FSQIRUJCZOJCTB-SAPNQHFASA-N	339.351	1.757	30	3	EDEF	
O=C1C2=C3[C@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=C[C@@H]1O	2356810742	BAZATLMUAAXQTR-FAYWMXRMSA-N	339.420	1.448	30	1	EDEF	
CC1=C2[C@H]3OC(=O)[C@H](CN4CCOCC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051221	VPXUMLZZVACDHH-CSHUHZATSA-N	331.412	1.732	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@H]2[C@H]3C(=O)O	257498716	NYKKBHKMCOFCSE-DKMCWVNTSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
N#Cc1nc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2nc1C#N	587076443	SXSFBLBEOVPZRR-UHFFFAOYSA-N	347.729	1.997	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@H](/C=C/[C@H]1O)[C@H]4O	102807655	CDXKGPDOCVNEGD-FWYWYNNHSA-N	348.395	1.258	30	1	EDEF	
N#Cc1ccccc1NC(=O)[C@H](CC(=O)O)NC(=O)C(F)(F)F	29406269	ALLJGPJOIPOAJJ-VIFPVBQESA-N	329.234	1.019	30	1	EDEF	
N=C(N/N=C/c1ccc(O)cc1)SCc1ccc2no[n+]([O-])c2c1	40862750	HYQHLDOZRBTLBO-CAOOACKPSA-N	343.368	1.958	30	1	EDEF	
C=C(C)[C@@H]1C/C=C2\C(=O)O[C@@H](C[C@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@@H]2O	238748913	OFFWLZVJUHOBDO-PWRFRYMZSA-N	348.395	1.651	30	1	EDEF	
COC1=CC[C@]23CCN(C)[C@]2(C[C@@H](O)c2ccc(OC)c(O)c23)C1=O	35906456	PJZJZJRRVXCUNC-QQGDVQBRSA-N	345.395	1.653	30	1	EDEF	biogenic
COc1ccc2c(c1)CC[C@](N)(c1nc3nc(C#N)c(C#N)nc3[nH]1)C2	587247410	RKJYGAXBUCWDQX-GOSISDBHSA-N	345.366	1.448	30	1	EDEF	
CC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ncccn1	13556325	PRQSWIBZAPHDID-DNTJNYDQSA-N	343.343	1.614	30	1	EDEF	
C[C@H](NC(=O)[C@@H](CS)[C@H](C)c1ccc2c(c1)OCO2)C(=O)O	13735695	YTRPXIHOSWEQIT-YWVKMMECSA-N	325.386	1.654	30	1	EDEF	
COc1ccc(OC)c(N2C(=S)NN/C2=C2\C=CC(=O)C=C2O)c1	103755022	UBKBHUOQBZIYOH-PTNGSMBKSA-N	345.380	1.695	30	3	EDEF	
COc1cc(CCN/C(N)=N/c2nc(C)cc(C)n2)cc(OC)c1	28390759	KINUIAVQFSHYPF-UHFFFAOYSA-N	329.404	1.889	30	1	EDEF	
COC1=CC=C/C(=C\NNc2nn3cnnc3c3ccccc23)C1=O	100430288	HXLCFXCIUSZCEV-PKNBQFBNSA-N	334.339	1.747	30	3	EDEF	
C#CCNc1nc(SC)nc(CCO)c1I	28653473	QLOJHJMLWJUWPR-UHFFFAOYSA-N	349.197	1.383	30	1	EDEF	
CC(=O)c1cc(Br)cc(/C(O)=N/c2nnn[nH]2)c1O	27629546	JTMXCMAXEQQINH-UHFFFAOYSA-N	326.110	1.507	30	1	EDEF	
Cc1cn(CCCN/C(=N\C#N)Nc2ccc3c(c2)OCCO3)cn1	45257065	AXZBOPMMEJHOFH-UHFFFAOYSA-N	340.387	1.892	30	1	EDEF	
Cc1c(CCS(C)(=O)=O)c(O)n2c(nc3ccccc32)c1C#N	621430799	LGQPDXPFRVZGMO-UHFFFAOYSA-N	329.381	1.960	30	1	EDEF	
N#Cc1nc2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2nc1C#N	587127864	CDPRCUANOQKYDI-UHFFFAOYSA-N	338.241	1.139	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	5158263	OXOPCSJXUOZWDB-URUZQALBSA-N	346.379	1.298	30	1	EDEF	biogenic
N#C[C@@H]1CCCN1C(=O)CNC1CCN(C(=O)C2CCCCC2)CC1	13522997	WJPNKZMGJQCQFD-KRWDZBQOSA-N	346.475	1.662	30	1	EDEF	
C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C\C(=O)Cc2cc(O)cc(O)c2C(=O)O1	169363816	PDABOOGSLAXXJV-WNVCXBRASA-N	348.351	1.233	30	1	EDEF	
C[C@H](/N=C(\P(=O)(O)O)[PH](O)(O)O)c1cccc2ccccc12	169718958	XQJDAXJYPZTDBP-GEUDXBDSSA-N	345.228	1.906	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826197	RAXXBLUAHMNNDW-PHDAHLEGSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
CCOC(=O)c1nc(O)c(C#N)cc1C(=O)c1ccc([N+](=O)[O-])cc1	1911570742	MXMAYLXAXAKPMR-UHFFFAOYSA-N	341.279	1.975	30	1	EDEF	
CC(C)(C)C#Cc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	45358524	LABHBXIHMIFDRD-CYBMUJFWSA-N	338.363	1.485	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	230080501	MSTZNVVCBOEAGA-UTSOLEGOSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1CC(CO)=C[C@H](O)CC(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	254156397	PFYGZFNFCAIMPK-VQHPVUNQSA-N	348.395	1.592	30	1	EDEF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NCc2cccc(C#N)c2)cc1	2356287395	IEESMOYGDCRYEY-VNTMZGSJSA-N	338.407	1.934	30	1	EDEF	
N#CC1(C#N)[C@H](c2ccccc2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3	102978750	UXSIPYYTPPHKCY-STEAMIEHSA-N	331.379	1.891	30	1	EDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)C=CC2=O	102070779	RTIKCEKESDRWAE-IWFKRTEGSA-N	344.407	1.389	30	1	EDEF	
O=C(O)CC(=O)OCCC=CC1=C(O)C(=O)c2cccc(O)c2C1=O	2356519859	RLFHKJKDXNVQAY-UHFFFAOYSA-N	346.291	1.548	30	1	EDEF	
COC(=O)c1ccc(NN/C=C2\C=C([N+](=O)[O-])C=C(OC)C2=O)cc1	13120253	XKZHMIBSKKTOTR-PKNBQFBNSA-N	345.311	1.547	30	3	EDEF	
CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc(NC(C)=O)cc1	13556877	CHCCGVXFROEPOZ-GJZGRUSLSA-N	349.456	1.223	30	1	EDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)C2CCCCC2)cc1	13764081	JUSOSBKBFCYTPA-UHFFFAOYSA-N	342.417	1.524	30	1	EDEF	
O=C(/C=C/c1cccc(S(=O)(=O)N2CCc3cccnc32)c1)NO	169334430	VLQWUKUCJMGJLI-VOTSOKGWSA-N	345.380	1.352	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@@H](OC(=O)[C@]3(C)CO3)C(=C)[C@H]12	2356607265	SLZZSZNKFRLTEG-GENNTAHESA-N	346.379	1.298	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@@H]23	2356707962	COHUFMBRBUPZPA-WTLGNFPFSA-N	349.383	1.126	30	1	EDEF	
C#CCSc1nnc(CCC)n1N1C(=O)c2ccccc2C1=O	84653139	RRBSGCXOOMEVPF-UHFFFAOYSA-N	326.381	1.888	30	1	EDEF	
N#C/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	95590846	KVVSPMCJJRRQDX-XSFVSMFZSA-N	343.368	1.264	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12OC(=O)[C@@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	104381070	NYKKBHKMCOFCSE-OFMZMYAGSA-N	346.379	1.027	30	1	EDEF	in-man
COc1cc(CC(=O)O)c2c(=O)c(C(O)=CC(C)=O)coc2c1O	2356539460	OYICJPOSQUIWCO-UHFFFAOYSA-N	334.280	1.622	30	1	EDEF	
C[C@@H]1OC(=O)C2=C1O[C@@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@H]1C	33895320	UMVGVJGZMKQXJC-HJTSRXAFSA-N	336.384	1.092	30	1	EDEF	in-vitro
COc1c2c(cc3c1[C@@]14CCN(C3)[C@@H]1C[C@H](OC)[C@H]1O[C@H]14)OCO2	2356415767	VXGWEUCZZKLWFB-ZJIISQJYSA-N	331.368	1.436	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@@]12C(=O)c1c(O)cccc1[C@@H]3O	2356402933	VMJVMTNZBQFQTG-DHLDKCGUSA-N	348.351	1.562	30	1	EDEF	
CCOC(=O)C/N=C(C)/N=C(/Nc1ccccc1)N1CCOCC1	29348346	ATPBXRPPOBSSFM-UHFFFAOYSA-N	332.404	1.768	30	1	EDEF	
O=C(CCCC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NO	73129897	BKEWOAILLVKLTN-UHFFFAOYSA-N	344.408	1.902	30	1	EDEF	
CC1=C(N2CCN(CCCN(C)C)CC2)C(=O)c2ccccc2C1=O	13861877	VMDGMWAVABVYDW-UHFFFAOYSA-N	341.455	1.909	30	1	EDEF	
C=C(C)C(=O)[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356536963	WPPJFAOGWLRIDB-MGPHVCOZSA-N	344.363	1.410	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@]34O)[C@@]2(O)CC1	15198546	KPUJVADRTZEHMX-CENDIDJXSA-N	348.439	1.859	30	1	EDEF	biogenic
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H]3OC(=O)[C@@]1(C)[C@H]32	5566249	YEIAHHGCPUIGOQ-UEUWLQARSA-N	346.379	1.790	30	1	EDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NO)c2cc(C)ccc21	66101888	HQGCDNKQZVAPGD-SSZFMOIBSA-N	335.433	1.198	30	1	EDEF	
CN(CC#CCN1CCCC1)C(=O)CCCNC(=O)OC(C)(C)C	27848120	YLNCDWGTBLSSMA-UHFFFAOYSA-N	337.464	1.849	30	1	EDEF	
C=CCn1c(=O)c(NCc2ccccc2F)c2n(c1=O)[C@@H](C)CN2	82210756	HHHGLLVWUCVQFU-NSHDSACASA-N	330.363	1.934	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1	95795049	OUKAGPBTRJAGIF-NSHGMRRFSA-N	333.391	1.484	30	1	EDEF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@H](c2cc(C#CCO)cs2)N1	962905094	CKWJHVGYUBMYPZ-HOCLYGCPSA-N	331.368	1.919	30	1	EDEF	
O=C1Nc2ccccc2/C1=N/N=c1\scc(O)n1C[C@H]1CCCN1	169724687	WHWSXOBODBZZJZ-CMKJFOMVSA-N	343.412	1.264	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	8242879	BKBYHSYZKIAJDA-RUKLDZNYSA-N	348.395	1.251	30	1	EDEF	in-man
CCCn1c(=O)c2[nH]c([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)nc2n(CCC)c1=O	33982429	OQCJPFYWFGUHIN-GJKBLCTNSA-N	344.415	1.597	30	1	EDEF	
C[C@H](NC(=O)[C@H](CS)[C@@H](C)c1ccc2c(c1)OCO2)C(=O)O	13735692	YTRPXIHOSWEQIT-ATZCPNFKSA-N	325.386	1.654	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C[C@@H]3O[C@@H]3C(COC(=O)C(C)C)=CC[C@H]12	2356430025	NGJFWNMOFJFTQV-WCXIOVBPSA-N	348.395	1.690	30	1	EDEF	
C=C(C)[C@H]1C/C=C2\C(=O)O[C@H](C[C@@]3(C)CC(=O)[C@@H](CC(=O)C1)O3)[C@H]2O	101576062	OFFWLZVJUHOBDO-AADWWJCBSA-N	348.395	1.651	30	1	EDEF	
CN/C(=C/[N+](=O)[O-])Nc1cccc(-c2csc(N=C(N)N)n2)c1	100786846	UOFXCWBRZVEPBT-WDZFZDKYSA-N	333.377	1.422	30	1	EDEF	
N#Cc1cccc(NC(=O)[C@@H](CC(=O)O)NC(=O)C(F)(F)F)c1	29407195	IMQPYOMJWSIFGN-SECBINFHSA-N	329.234	1.019	30	1	EDEF	
O=C(CCCC1CCN(S(=O)(=O)Cc2ccccc2)CC1)NO	71318199	NBRPFYMLOZGWRR-UHFFFAOYSA-N	340.445	1.904	30	1	EDEF	
COc1c(O)c2c(c(O)c1OC)C(=O)C1=C(C[C@@H](C)O[C@H]1C)C2=O	14827874	CIZJVCVZHABPLI-RQJHMYQMSA-N	334.324	1.988	30	1	EDEF	biogenic
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	85800172	NYKKBHKMCOFCSE-AJARCHQQSA-N	346.379	1.027	30	1	EDEF	in-man
CC1=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@@]13CO[C@]4(C)[C@@H](CC(=O)[C@@H]41)[C@H](O)[C@H]23	95910582	VTUPQDUAXVHMGB-MXFWAGRWSA-N	330.380	1.082	30	1	EDEF	biogenic,in-vitro
N#Cc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1C(F)(F)F	587228641	FKONMGKHYLHPLU-UHFFFAOYSA-N	341.293	1.217	30	1	EDEF	
O=C1CCC2=C1[C@H](c1cncc([N+](=O)[O-])c1)C1=C(CCS1(=O)=O)N2	103303156	BCJVNSSTWBFPJC-ZDUSSCGKSA-N	347.352	1.324	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](O)(C=O)[C@H](CCCCCCC)O2	2356497136	BENCPPAQDNCVGQ-YLQAJVPDSA-N	339.388	1.208	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1[C@@H]2C(=O)C(=O)C[C@@H]2C[C@H](C)[C@H]2C=CC(=O)[C@]21C	2356590414	MZQIJCCLSMPUEX-OTVYMEGWSA-N	346.379	1.022	30	1	EDEF	
C[C@]1(C=O)[C@H](O)CC[C@@H]2[C@@H]3CC[C@H](C(O)(CO)CO)CC3=CC[C@H]21	2356678564	LBIMNJHMFABCIU-IWGURSETSA-N	338.444	1.041	30	1	EDEF	
C=C1CC[C@H]2C[C@@H](O)C(=O)[C@@](O)(C(=O)CC(C)=C[C@H](O)C1)C2(C)C	2356795992	MROWTLPVSMEHFE-HRLGVUPISA-N	336.428	1.700	30	1	EDEF	
COC1=CC(=O)C(Cc2cc(OC)c(O)c(OC)c2O)=C(C)C1=O	238781532	FQBHOIUPOKJVCN-UHFFFAOYSA-N	334.324	1.656	30	1	EDEF	
C[C@H]1C[C@]12C(=O)C1=C(C(=O)[C@@H]2O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H]1O	238745409	NZWHRXXSCOJPJP-PQJHLMIFSA-N	348.439	1.390	30	1	EDEF	
CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1/N=C1\CN(C)CCN1C	299838504	UUCCXUKLRYEGBO-OBGWFSINSA-N	333.392	1.640	30	1	EDEF	
Cc1cc(C)n2nc(CNS(=O)(=O)c3cccc(C#N)c3)nc2n1	6808177	QZTXZGGXCYQEOZ-UHFFFAOYSA-N	342.384	1.091	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=C[C@H](OC)[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12	34059496	INKIXUROUCXRIZ-RCJHLRBMSA-N	336.384	1.378	30	1	EDEF	biogenic,in-vitro
CCOC(=O)C(=C1NCCN1)c1c(F)c(F)c(C#N)c(F)c1C#N	45314747	SSSUCJSKLSDGTH-UHFFFAOYSA-N	336.273	1.272	30	1	EDEF	
N#Cc1nc(Nc2ccc(C(F)(F)F)cc2)nc(N2CCNCC2)n1	1772649733	VXOVYYURZDVSRP-UHFFFAOYSA-N	349.320	1.915	30	1	EDEF	
COC1=CC(=O)C=C([C@@H](O)OC)[C@@]12Oc1cc(C)cc(O)c1C2=O	2356317973	HBDJMPVBZOUTDK-DLBZAZTESA-N	332.308	1.019	30	1	EDEF	
CO[C@@H]1C=C2CCN(C)[C@@H]3CC[C@]45C=CC(=O)C[C@]46[C@H]([C@@H]1O)[C@@]23[C@@H]65	2356451141	UMSAJQGSQLACPE-MMDGVZLWSA-N	327.424	1.548	30	1	EDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@H]23)C1=NCc1ccco1	2356823715	GNZPLBRHNAKJPX-FVQBIDKESA-N	343.427	1.595	30	1	EDEF	
COc1cccc2c1[C@H](O)[C@@]1(O)C=CC3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@H]2O	85546359	KCAUKKHESDCTCZ-MHCXLAJTSA-N	342.391	1.988	30	1	EDEF	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](C(N)=O)OC(=O)N32)cn1	96907349	SWJCBVKSXIPXBL-DZGCQCFKSA-N	336.307	1.192	30	1	EDEF	
C/C(=N\C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12)N(C)C	53149753	VNRPSAFCLFGVHM-CAOOACKPSA-N	332.751	1.290	30	1	EDEF	
CCOC(=O)C1=C(N)Oc2ccc(C)cc2[C@@H]1[C@@H](C#N)C(=O)OCC	29464654	TUBRNFIFFYPWSN-TZMCWYRMSA-N	344.367	1.907	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H](CC[C@](C)(O)C=C3C(=O)[C@]4(C)O[C@@H]4[C@@]3(O)C1=O)C2(C)C	2356781571	IWOUTWNBTMSJLV-WUDATRMOSA-N	348.439	1.796	30	1	EDEF	
C=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2C(=O)[C@H]1C[C@H]37)N4C6	145371062	XCWGEPNYYJGFMC-MAJLCKEUSA-N	325.408	1.530	30	1	EDEF	
C#CCOc1ccc(-c2nc3c(S(N)(=O)=O)cccc3[nH]2)cc1	587563862	LSHMLMYEXWBHOP-UHFFFAOYSA-N	327.365	1.889	30	1	EDEF	
COc1cc(/C=N/NC(=S)N2CCOCC2)cc(OC)c1OC	61466767	HBKCPQYDTPZUMR-MHWRWJLKSA-N	339.417	1.253	30	1	EDEF	
COc1cccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c12	169312168	UYMLFTZHDJPISZ-LBPRGKRZSA-N	338.367	1.488	30	1	EDEF	
CC[C@@]12CC[C@]3(O)Nc4ccccc4[C@]3(O)CCN(C[C@@H]3O[C@H]31)C2	2356412551	TVEDINZKQYEUEL-ZWJWXYIHSA-N	330.428	1.652	30	1	EDEF	
C#C/C=C\CCC[C@@H](O)/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO	39093887	LJVSFZWRHGCGBU-GYUHOMOYSA-N	348.442	1.800	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356574652	HTMKOAFMZCKEJF-FHDIFRKMSA-N	348.395	1.378	30	1	EDEF	
CCCN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28125884	CKCVBACQEUTXKR-KRWDZBQOSA-N	342.376	1.767	30	1	EDEF	
COc1cc(O)c2c(c1O)C(=O)C(O)=C(C=CC=CC(C)=O)C2=O	2356680846	WMMKNWNNIQPPJX-UHFFFAOYSA-N	330.292	1.999	30	1	EDEF	
CCCCCCCCCCCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O	36323381	DTRSDZHNDHKQMW-AHCXZYCDSA-N	344.496	1.078	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C=O)[C@H]1C[C@H]3O	40873533	STHPHTFJMBGODJ-CQUQCLBPSA-N	348.439	1.246	30	1	EDEF	biogenic,in-vitro
CC(C)(C)NC[C@H](O)c1ccc2c(c1)CO[B-](O)(c1ccccc1)O2	195522310	KLRDYKXMZDWDHI-DIMJTDRSSA-N	342.224	1.856	30	1	EDEF	
COC12C[C@@H]3C[C@H](CC(NCC(=O)N4C[C@@H](F)C[C@H]4C#N)(C3)C1)C2	101165313	ZSZKSPSDCGAOGK-GKMQDUGLSA-N	335.423	1.776	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356596873	UJSUKTDDQNETGI-IIHSZXCVSA-N	348.395	1.690	30	1	EDEF	
CC/N=C(/NC#N)NCCCn1nc(-c2ccccc2)c(C)cc1=O	27211342	UAARFGXRXYELRW-UHFFFAOYSA-N	338.415	1.645	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2	43207932	FIGQVKAQXFFDHK-UHFFFAOYSA-N	349.460	1.785	30	1	EDEF	
COc1ncc(-c2ccc3nc[nH]c(=NCCN(C)C)c3c2)cc1C#N	1857591647	ONSUZQUHZXIMBX-UHFFFAOYSA-N	348.410	1.967	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](O)C[C@@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1[C@H]3O	35032238	KDECXSAOPHZRBA-COXXLXOASA-N	348.439	1.246	30	1	EDEF	
C=C(C)[C@H](O)CC1=C(OC)C(=O)c2cc(OC)c(O)c(O)c2C1=O	45496262	FFUSOBBHWWRXGL-SNVBAGLBSA-N	334.324	1.713	30	1	EDEF	
C=C([C@@H](O)/C=C/[C@](C)(O)CO)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	145394809	UKLXBKNTSRRSJH-LTOCUOSBSA-N	336.472	1.882	30	1	EDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC(CN3CCCC3)=CC1=O)O2	587392459	AGDRNRSITRVZKA-IBGZPJMESA-N	342.395	1.860	30	1	EDEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)CNc2ccccc2)CC1	13729206	LGHJIWYJJJEPSQ-SFHVURJKSA-N	335.411	1.903	30	1	EDEF	
COc1cccc([C@H]2c3oc(CO)cc(=O)c3OC(=N)[C@@H]2C#N)c1	169700566	JCALGHHTXMASMD-TZMCWYRMSA-N	326.308	1.782	30	1	EDEF	
C=CCNC(=O)c1ccc[n+](CC(=O)Nc2ccc(OC)cc2)c1	103172211	WWRBDTKNUXAXRR-UHFFFAOYSA-O	326.376	1.537	30	1	EDEF	
CC/N=C(\NCC)N/N=C/c1ccc(OCc2n(C)cc[n+]2C)cc1	26834339	DFHBFAJOSVFOCA-FYJGNVAPSA-N	343.455	1.338	30	1	EDEF	
C=C1C[C@@]23C[C@H]1C(=O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	2356585257	JXPCWCQTRISROT-AGDGJKTJSA-N	346.379	1.315	30	1	EDEF	
CN(C)CCCN(C)c1nc(N(C)CCC#N)c2cccnc2n1	1911581736	YUNAIWHKKZKGKA-UHFFFAOYSA-N	327.436	1.763	30	1	EDEF	
N[C@H](C[C@@H]1C/C(=N\[C@@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	685933079	QDTWKLJWNHRCPJ-OJRUTGDMSA-N	328.368	1.816	30	1	EDEF	in-vivo
CCOC(=O)c1coc(-c2cn(C)c3c2C(=O)C(OC)=CC3=O)n1	25989509	UJCLKPKUTUFYRY-UHFFFAOYSA-N	330.296	1.766	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CC=C[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)O	2356514598	IZLFTLDLFQILLE-DAJBWMIDSA-N	346.379	1.027	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356743663	UQAGZQADCUJYDW-YSLNJTSDSA-N	348.439	1.246	30	1	EDEF	
C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2cc3c(O)nc(O)nc3nc21	587560191	XSRCFFBFXJPDAA-APPZFPTMSA-N	329.312	1.325	30	1	EDEF	
CCCS(=O)(=O)[C@]12O[C@H]1C(=O)c1c(OC)ccc(OC)c1C2=O	1857613992	AGEOFECPAUHGIW-GJZGRUSLSA-N	340.353	1.003	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)[C@@H]3[C@H]([C@H]2CO)C3(C)C)[C@H]1O	2356608484	QQYOAJNFMASILS-RONUMXFGSA-N	346.423	1.326	30	1	EDEF	
CCOCCOC(=O)/C(O)=N/c1nc(-c2cc(OC)no2)cs1	27655774	MQNPIXBEACITAD-UHFFFAOYSA-N	341.345	1.974	30	1	EDEF	
CCN/C(=N\S(=O)(=O)c1cccc(OC)c1)N1C[C@H](CC)C=N1	72123544	QGNIIKFYMGOEGK-GFCCVEGCSA-N	338.433	1.677	30	1	EDEF	
C/C(=N\CCN(C)C)c1c(O)nc(=O)n(Cc2ccccc2)c1O	1779579867	DPDYYGLCNUERQJ-LDADJPATSA-N	330.388	1.073	30	1	EDEF	
CCOC(=O)N1CC2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484351	KEVBPBRWZRMFSI-GQCTYLIASA-N	346.339	1.381	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@]3(C)CO3)=CC[C@H]12	2356700912	LOUNGXZNOZNTTI-MDZRGWNJSA-N	348.395	1.835	30	1	EDEF	
CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCc1ccc(OC)cc1	38311864	HSFAOLDWEWEHNY-XPKDYRNWSA-N	339.505	1.573	30	1	EDEF	
CC(=O)[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	82061658	DGRZWMIHXNUUCJ-JKSUJKDBSA-N	345.399	1.925	30	1	EDEF	
O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccccc1)C(=O)NO	95592825	PZDNXLJHIZFSJS-KXKDPZRNSA-N	326.352	1.638	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@@H](O)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	238757004	ZPYMPTHHUSSQFA-ADBMOUBXSA-N	348.439	1.405	30	1	EDEF	
C=CCc1cccc2nc(C3CCN(S(=O)(=O)NC)CC3)[nH]c12	586955747	LZWCFTHNHBNLFG-UHFFFAOYSA-N	334.445	1.935	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	2356330735	QKJHMSVYYFCUJP-JFYDQMMZSA-N	342.439	1.529	30	1	EDEF	
CCCC[C@H](O)C#C[C@H](O)[C@@H](O)[C@H](O)CCCCCCCC(=O)O	2356387021	DTCUTCQYZMBUDK-DFGXFYAUSA-N	344.448	1.439	30	1	EDEF	
COC1=CC(=O)[C@@]23CCN(Cc4c2cc2c(c4OC)OCO2)[C@@H]3C1	15122223	FNYADSSSNOZMIA-KDOFPFPSSA-N	329.352	1.753	30	1	EDEF	biogenic
CC(C)[C@@H]1C(=O)n2ncc(C#N)c2N=C1c1cnn(CCN(C)C)c1	584905043	IHWTUDNGWXTJCT-AWEZNQCLSA-N	339.403	1.560	30	1	EDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](OC(C)=O)[C@@H]12	2356416885	IVGBVLQEASLHGO-UIWJHIPPSA-N	336.384	1.666	30	1	EDEF	
CCCCCCCCCCCC(=O)NC[C@@H]1NN[C@@H](C)[C@@H](O)[C@H]1O	53229528	BHOTWBNLPKUPFQ-ONIAQPFYSA-N	343.512	1.610	30	1	EDEF	
CCCCCCCCCC[C@H](O)C[C@H]1C[C@H](O)[C@@H](O)[C@@H](CO)N1	49881928	MTISSSLHXUBMPA-JCECYMMASA-N	331.497	1.713	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	2356576079	NEYGFWUTJVPSMU-BGIXRKOTSA-N	348.395	1.280	30	1	EDEF	
CC1=CC2=C(Cc3c(O)cc(C)oc3=O)C(=O)[C@](C)(O)[C@H](O)C2=CO1	2356719811	JAICSOGYASYZMJ-AEFFLSMTSA-N	346.335	1.005	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C(=O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	34892342	KVVMQRLBODZZRT-AZLPZDFOSA-N	348.439	1.247	30	1	EDEF	biogenic,in-vitro
Cc1cccc(/C(=N/O)[C@@H](O)CN2CCN(c3ccccn3)CC2)c1	84623689	ICPYNMWGXFFVKR-UFVMTTLYSA-N	340.427	1.751	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	257389092	BQOOPWCLYXZXSL-WFKWCTOUSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
N#Cc1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1C(F)(F)F	587971042	RENZQJFRPCESJH-UWVGGRQHSA-N	339.229	1.952	30	1	EDEF	
O=C1C=CC(=C2NN=C(SCC(=O)Nc3cccc(O)c3)O2)C=C1	104391223	HZTHDFQEADXWAQ-UHFFFAOYSA-N	343.364	1.861	30	3	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@@]1(C)C(=O)CCC(C)(C)[C@H]1C[C@H]3O	2356703564	KDECXSAOPHZRBA-IJBIQICDSA-N	348.439	1.246	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cccc([N+](=O)[O-])c2=O)[C@@H]1O	27558695	XKKOPZUEEASIME-CABCVRRESA-N	341.323	1.749	30	1	EDEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccc(O)cc3)s2)nc1	72123273	DYZKIRJPVYEKGV-UHFFFAOYSA-N	330.329	1.563	30	1	EDEF	
C#C/C=C\CCCC/C=C\C#CC#C[C@H](O)CCC#CC#C[C@@H](O)CO	39137912	YNMSRNKEPGAFHQ-HAAPIQOBSA-N	348.442	1.800	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC(=O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	238772941	DQVZPEAMNSJDBR-TZKJZBJJSA-N	348.439	1.246	30	1	EDEF	
O=C1C=Cc2c/c(=C3\N=C4c5ccccc5CC[C@H]4S3)c(=O)oc2=C1	169686945	OJTWETMDENHBJI-JFPYRBRCSA-N	347.395	1.633	30	1	EDEF	
C/C(=N\C[C@@H]1CCCO1)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O	169688362	IWJKBIXRIYUIMP-FHXOWUIVSA-N	329.356	1.219	30	1	EDEF	
Cc1[nH]cnc1CSCC/N=C(\N)NCCCCc1c[nH]cn1	29214230	QDLHZIJXFKIMJN-UHFFFAOYSA-N	335.481	1.602	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@@H]43)nc2n(CCC)c1=O	117212886	OQCJPFYWFGUHIN-QXJJFIIZSA-N	344.415	1.597	30	1	EDEF	
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	100800082	KNZUCVGOSRJZOV-MWAKJFGVSA-N	330.384	1.179	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2C=CN3CC[C@H](COC(=O)[C@]1(C)O)[C@@H]23	2356669173	PHMRVSMVJKXEEJ-ZXFNITATSA-N	333.384	1.316	30	1	EDEF	
C=C1[C@H]2C[C@@H]3OC[C@]45CCCC(C)(C)[C@@H]4[C@H](O)C(=O)[C@@]([C@H]2O)([C@@H]35)[C@@H]1O	2356761838	GWOZRQHLDBYQEO-HLDVRSIZSA-N	348.439	1.056	30	1	EDEF	
O=C(CCCC1CCN(S(=O)(=O)c2ccccc2O)CC1)NO	73169390	OIVICTQZQBGRSE-UHFFFAOYSA-N	342.417	1.469	30	1	EDEF	
CC(C)C1=C2C3=CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1=O	2356469792	BACAPWYIFVJCTR-LFAQGZIKSA-N	348.439	1.270	30	1	EDEF	
CCOC(=O)c1csc(-c2nc3c([nH]2)C(=O)C=C(OC)C3=O)n1	26844966	OKAGMFSPNOCZDR-UHFFFAOYSA-N	333.325	1.619	30	1	EDEF	
C[C@@H]1CC(=O)[C@@]2(O)C3=C(C=C[C@]2(O)C1)C(=O)c1c(O)cccc1C3=O	38928888	HRKDTQUJICJRIH-RFOWDYPYSA-N	340.331	1.099	30	1	EDEF	in-vitro
C=CCOC(=O)[C@@H]1C(C)=Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccccc1	169686798	SWEAHLXDFCYSCV-OLZOCXBDSA-N	339.351	1.647	30	1	EDEF	
COC(=O)[C@@H](N)Cc1c[nH]c2ccc(B3OC(C)(C)C(C)(C)O3)cc12	1857590205	HAHJSRCUOCYMJY-AWEZNQCLSA-N	344.220	1.510	30	1	EDEF	
CCCC[C@H](O)C#C[C@H](O)[C@@H](O)[C@@H](O)CCCCCCCC(=O)O	2356387023	DTCUTCQYZMBUDK-OVWQWFNUSA-N	344.448	1.439	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@@]32CC[C@H](O)[C@]1(C)C(=O)O2	104365851	RLZBXKKKLIYURW-IRHZHFPMSA-N	348.395	1.107	30	1	EDEF	in-man
C=C(C)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@]3(CO3)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356574653	HTMKOAFMZCKEJF-IJSIWPFHSA-N	348.395	1.378	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(F)=C/OC2=O	84466405	IMOBDMOEKOBTBM-GUAQPTIBSA-N	338.287	1.076	30	1	EDEF	
N#Cc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cc1C#N	587142372	XGEHSXNXNSJAAW-UHFFFAOYSA-N	341.327	1.760	30	1	EDEF	
C[C@@H]1CCCN(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)O2)C1	100524091	UMWOINJJBIQJTD-LLVKDONJSA-N	333.413	1.776	30	3	EDEF	
C#CC=CC[C@H](O)CCC=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356798885	SYVIGVQZDPWYFD-XZOQPEGZSA-N	348.442	1.800	30	1	EDEF	
CCOC(=O)[C@@H]1C2=C(CCCC2=O)n2c(=O)c3ccccc3c(=O)n21	473112952	GSLPTKMWMPJEJW-HNNXBMFYSA-N	340.335	1.245	30	1	EDEF	
COC(=O)CO/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O	26381046	VTLBZGYAINHJLC-CAPFRKAQSA-N	335.319	1.641	30	1	EDEF	
N#Cc1cc(-c2nc(N)[nH]c(=O)c2Cl)ccc1OC[C@@H]1CCOC1	103253367	GCYNRWVFAFUJBO-SECBINFHSA-N	346.774	1.959	30	1	EDEF	
C=CCN(CC#CC)C(=O)[C@@]1(c2ccc3c(c2)OCO3)C[C@H]1CN	29047746	OLIZEOZRLLYHDY-HNAYVOBHSA-N	326.396	1.670	30	1	EDEF	
C=CC[N+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	28261268	HJDWPCLBBHHTIG-KZQPGXNGSA-O	326.416	1.899	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)[C@H](O)C[C@@H]2O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356519729	NTCSHISKGXYZGN-NTLAUHSESA-N	348.395	1.424	30	1	EDEF	
C=CC[C@]12CCCN1c1nc3[nH]cc(C(=O)O)c(=O)c3cc1OC2	36471828	FFLALTTUXXLXTP-QGZVFWFLSA-N	327.340	1.929	30	1	EDEF	
CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1/C=N\CC(=O)OC	1779593164	NVQGXSJJBXUBTM-IUXPMGMMSA-N	337.763	1.810	30	1	EDEF	
C=CCN(c1cc(OC)c(NC(C)=O)cc1[N+](=O)[O-])S(C)(=O)=O	5856518	MNYBMKNJTAWIOC-UHFFFAOYSA-N	343.361	1.514	30	1	EDEF	
CCCCN/C(N)=N/c1nc(-c2nc(CNC(C)=O)no2)cs1	13558610	GAZJHDHTGXBTAM-UHFFFAOYSA-N	337.409	1.165	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)[C@@H](C)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]12	15060216	LUUQJBCYJIHGPD-DZWMWPCYSA-N	348.395	1.138	30	1	EDEF	
C=CCNC1=C(NCCN(CC)CC)C(=O)c2ccccc2C1=O	169303688	MNUSRHACNDHWFO-UHFFFAOYSA-N	327.428	1.984	30	1	EDEF	
CC1=C[C@H]2[C@]3(O)[C@@H](C)[C@H]4C(=O)C(C)(C)[C@@H]4[C@H]3C=C(CO)C[C@]2(O)C1=O	2356330602	MMIGSLPKWUHYCM-FJIWVKGNSA-N	346.423	1.023	30	1	EDEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c(C3CC3)n2C)C1=O	26397765	OCDRQNHGQZEMSZ-PMLQENADSA-N	329.356	1.465	30	1	EDEF	
CC(C)[C@H](NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)c1ccccc1	28467215	VYOKUVBOFVFIRJ-BQFCYCMXSA-N	342.443	1.732	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(=O)CC)[C@]1(O)CCC(=O)[C@@]21C	28637166	VNEOIQPRCFAFBK-RMHMGBASSA-N	336.384	1.548	30	1	EDEF	
C#C[C@]12O[C@]1(CO)[C@@H]1[C@H](O)C[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]1CC2=O	2356496079	OALKGOAONKVJBG-GRUHCGSISA-N	332.440	1.922	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1C[C@@H]2[C@](C)(O)CC[C@H](O)[C@]2(C)C[C@H]1OC(C)=O	2356556965	VDEOYVNIVWHZLJ-IJAXMKKJSA-N	340.416	1.586	30	1	EDEF	
C[C@@](CCc1ccc(-c2cccnc2)cc1)(C(=O)NO)S(C)(=O)=O	73295702	QRJKJRHFZNJBHB-QGZVFWFLSA-N	348.424	1.990	30	1	EDEF	
O=C1C=C(NC(=O)c2ccccc2)C(=O)C=C1NCCN1CCCC1	1772578561	XFVYQRRKFPURLP-UHFFFAOYSA-N	339.395	1.021	30	1	EDEF	
Cc1cccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)c1	1857650839	QPRMJIGRENUBKT-UHFFFAOYSA-N	331.372	1.812	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]4[C@@]5(CCCC(C)(C)[C@H]5C[C@H]2O)CO[C@]4(O)C[C@H]1[C@H]3O	2356381456	NDYPVJHBSKUXPP-LVVFDXLVSA-N	348.439	1.405	30	1	EDEF	
CO[C@]1(C#C[C@](O)(c2ccccc2)c2cncnc2)CN2CCC1CC2	28567927	KGGLWTNSVNKIRD-RTWAWAEBSA-N	349.434	1.827	30	1	EDEF	
C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@@]1(O)CCC2=O	2356750829	GYJNAHSPSGNXIF-QXPZSJPSSA-N	334.412	1.144	30	1	EDEF	
COc1cc(C(=O)O[C@H](C(N)=O)[C@@]2(C)CO2)c2cccc(C)c2c1	14490592	KDYGKLQSWCCUFT-CRAIPNDOSA-N	329.352	1.956	30	1	EDEF	biogenic
C=C1C[C@@]23C[C@@]1(O)[C@H](O)C[C@@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257463123	KGTGZKSZLCTQNX-AJQRPWHPSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(CCCC(=O)OC)OC=C2C1=O	8860682	JIYUIYHNIILRJI-GOSISDBHSA-N	348.351	1.918	30	3	EDEF	
COC1=CC=C/C(=C\N[C@@H](CO)[C@@H](O)c2ccc([N+](=O)[O-])cc2)C1=O	104025871	VSQNZPQAJULFJQ-QVRYCZTOSA-N	346.339	1.132	30	3	EDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@@]3(C)[C@@]1(C)[C@@]21CO1	2356478102	RVOJMELIZZNGBE-MNSRNUEESA-N	348.395	1.317	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=C(C(C)C)[C@H]2CO)[C@@H]1O	2356600009	VSWGSHJMJQTIQH-MLYIAKJVSA-N	346.423	1.637	30	1	EDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(=O)[C@@]3(C)CO3)C[C@H]12	2356607264	SLZZSZNKFRLTEG-FKPRIYTESA-N	346.379	1.298	30	1	EDEF	
C=C(C)C(Cl)=C=C1[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O	2356790131	FEYOKMFCRWFDAK-CMJXOFJMSA-N	328.792	1.012	30	1	EDEF	
C[C@H](O)[C@@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1	72172000	HYQLBUHERBRGKE-HKOMCDGQSA-N	328.792	1.277	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O)CC(C)(C)[C@H]4[C@H](O)C[C@@]3([C@@H]1O)[C@@H]2O	238741943	VQLSPQNMGDNEMF-VVKLRFOJSA-N	336.472	1.859	30	1	EDEF	
O=[N+]([O-])c1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1	1772633806	CKEPISGAXWDJCX-FRKPEAEDSA-N	327.329	1.814	30	1	EDEF	
CC[C@H](C)C(=O)O[C@@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@@H]1C(C)C	2356558278	RZTGUKIUZAJSPI-DVUFPGTOSA-N	326.389	1.650	30	1	EDEF	
COc1cccc2c1-c1c(O)cc3c(c1C2=O)[C@H](O)[C@@H]1O[C@]1(C)[C@@H]3O	2356700345	IWIWVHVOMWICKF-ZSYWTGECSA-N	340.331	1.850	30	1	EDEF	
C=C1C(=O)[C@@]23[C@H]4C[C@@H]5C(C)(C)CC[C@H](O)[C@@]5(C(=O)O4)[C@@H]2CC[C@H]1[C@H]3O	2356738599	WERAVKCWKIBKGM-KNTCQCDASA-N	346.423	1.611	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)C=CC(=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@H]1O)[C@@H]2O	95912825	CLQZWQHSQOTGBA-OHMGPRHDSA-N	332.440	1.843	30	1	EDEF	biogenic,in-vitro
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H]3OC(=O)[C@@]1(C)[C@@H]23	1857574908	YEIAHHGCPUIGOQ-WUQDRMMHSA-N	346.379	1.790	30	1	EDEF	
COc1ccc(C2=NN(C(=O)CCS)[C@H](C(=O)O)S2)cc1	27521186	MQVRBTBLRSLKAJ-LBPRGKRZSA-N	326.399	1.663	30	1	EDEF	
CCCCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	43693245	LVDMXSDQQPWXIC-JSGCOSHPSA-N	330.377	1.371	30	1	EDEF	
CCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	43693243	LVDMXSDQQPWXIC-GXTWGEPZSA-N	330.377	1.371	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@H](O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]21C	253648128	WGQMXVWHEDCVKS-CNCNENNESA-N	340.460	1.236	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(=O)OC)nc3[nH]2)C1=O	587039546	SWVVYNIWEXSDQZ-SNVBAGLBSA-N	346.368	1.537	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@@]14OC2=O	104354889	APBPHWLOGNJBLH-ZCBLIJCSSA-N	330.380	1.746	30	1	EDEF	in-man
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100782272	KGTGZKSZLCTQNX-AHIGJZGOSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
C=CCc1cc(CCC(N)=O)ccc1C#C[C@]1(O)CN2CCC1CC2	27707034	QTOHFRVSBTVFQJ-NRFANRHFSA-N	338.451	1.641	30	1	EDEF	
C=C1C(=O)[C@]23[C@H](O)[C@H](O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356498226	NAJAPJJKLLFJJT-GPTQSOMJSA-N	348.439	1.246	30	1	EDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]23CNC(=O)[C@@H]2CC[C@H]13	2356745147	HCJBRDGQJWYNLD-ZLJCSDSTSA-N	327.424	1.991	30	1	EDEF	
N#Cc1ccc(N2CC[C@@H](O)C2)c(NC(=O)Nc2cnc(C#N)cn2)c1	71788614	FVUFBHQVGOUVEH-CYBMUJFWSA-N	349.354	1.435	30	1	EDEF	
N#C[C@@H]1COCC[C@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	220697506	PQXPVAUIAXLBHH-BXKDBHETSA-N	330.323	1.361	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12CC=C[C@](CO)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	95884409	UPCTWJNMQCQZPT-CIGFRGBJSA-N	346.379	1.029	30	1	EDEF	
NC(N)=N/N=C\c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	208536043	ICIGNBWLKWUJQY-GRSHGNNSSA-N	341.396	1.486	30	1	EDEF	
CC/N=C(/NC#N)NCCCCn1nc(-c2ccccc2)ccc1=O	27213151	CVOROSJLHFDJKM-UHFFFAOYSA-N	338.415	1.727	30	1	EDEF	
CCNc1cc(-c2nc(CCCC/N=C(/NC)NC#N)n[nH]2)ccn1	26274417	PGPOBSXIMQBDFN-UHFFFAOYSA-N	341.423	1.267	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C=C(C)[C@@H]2[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]21C	2356576081	NEYGFWUTJVPSMU-LQOFDJPTSA-N	348.395	1.280	30	1	EDEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1	2356578823	HYQLBUHERBRGKE-QXXWQYMWSA-N	328.792	1.277	30	1	EDEF	
Cc1cc(C)n(/N=C/c2cc3ccccc3n3nnnc23)c(=O)c1C#N	72118767	JBOIPNOTUQSYQI-KEBDBYFISA-N	343.350	1.810	30	1	EDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257574431	VSDJZJDZDIIVFU-CKMIDMIXSA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
C=CCN1C(=O)S[C@@H](Cc2nc3c(O)nc(S)nc3[nH]2)C1=O	587043845	WBGZQEDOYMOVBB-YFKPBYRVSA-N	337.386	1.140	30	1	EDEF	
C=C1[C@@H]2C[C@@H]3[C@]4(C[C@H]5[C@@H]6[C@@]7(C)CCC[C@@]36[C@@H]([C@H]4[C@H]2O)N5[C@H]7O)[C@@H]1O	1857592631	PNLOTXUJWJAGGC-RBCRYGIWSA-N	329.440	1.112	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	2356330736	QKJHMSVYYFCUJP-KWDQPFLXSA-N	342.439	1.529	30	1	EDEF	
C=C(C(=O)OC)[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@H](C(C)=CC[C@H]2O)[C@H]1O	2356429768	HQDWHPAIBWZEEH-RZXAWCDISA-N	338.400	1.362	30	1	EDEF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(=C)C)C2	2356343892	WNGDKMLYWZSVCB-YHZMMZGRSA-N	344.363	1.877	30	1	EDEF	
Cc1ccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)cc1	26672613	VXGHRVSJKOHFFH-CYBMUJFWSA-N	349.364	1.718	30	1	EDEF	
CC(/C=N/N1C(=S)N[C@H]2[C@@H]1N(C)C(=O)N2C)=C\c1ccccc1	1857763159	BSKFGLGGXQBTRL-BZJOWCMPSA-N	329.429	1.915	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(CO)=CCC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	253665290	AFQQBXILQNQSCA-ZHEXZJMTSA-N	348.395	1.832	30	1	EDEF	
CCCn1c(=O)c2nc([C@H]3C[C@@H]4C[C@@H]3[C@H]3O[C@H]43)[nH]c2n(CCC)c1=O	100793181	OQCJPFYWFGUHIN-FFNLUWKOSA-N	344.415	1.597	30	1	EDEF	
C=C1[C@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@]2(C)C[C@@H](O)C[C@@]14OC2=O	100774679	LFUHRHARIGPIGN-NANMWTDLSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@H]2[C@]1(C)C(=O)C1=C(O)NCC1=O	2356715763	QLBLRBBMTXOYJH-HEFAAZLMSA-N	347.411	1.446	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	2356744370	ZPYMPTHHUSSQFA-LRXPZRLGSA-N	348.439	1.405	30	1	EDEF	
C=CCN1C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N(CC=C)C1=O	299865515	UDAVGQWZTITVNV-UHFFFAOYSA-N	328.324	1.644	30	1	EDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)ON1C(=O)CCC1=O)O2	587391509	MSZSUVWLDKNTPP-QGZVFWFLSA-N	346.339	1.298	30	1	EDEF	
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@@H]2O	5639638	OFFWLZVJUHOBDO-BTCXEZOISA-N	348.395	1.651	30	1	EDEF	
C#CCn1c(=O)c2[nH]c(/C=C/c3cccc(Cl)c3)nc2n(C)c1=O	13776401	ZYDYAVJMULQDAX-BQYQJAHWSA-N	340.770	1.880	30	1	EDEF	
NC(N)=Nc1nccc2ccc(S(=O)(=O)Nc3ccccc3)cc12	14960704	NNEJXIJKGKRBBF-UHFFFAOYSA-N	341.396	1.941	30	1	EDEF	in-vivo
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](Cc2ccc(C)cc2)cn1C	169339319	HHUBAGKUYOSTBJ-AEFFLSMTSA-O	346.451	1.352	30	1	EDEF	
C=C[C@]12COC(=O)C[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@H](CC(=O)C(=C)CO)C2	2356306791	RXXVLFCFGHCINE-WONFHXATSA-N	346.379	1.347	30	1	EDEF	
CCOC(=O)CN1CCN(c2nc3ccccc3nc2C#N)CC1	26653318	POWORNRFYZCPDT-UHFFFAOYSA-N	325.372	1.187	30	1	EDEF	
N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	103147750	NMFDKGNMBYCRRX-UHFFFAOYSA-N	330.687	1.477	30	1	EDEF	
CC(=O)N[C@]12C=CC(=O)C=C[C@@H]1c1c(cc(O)c(O)c1O)C[C@H]2C	103186973	WLVIZDWMIUYCQM-YYBHTSLMSA-N	329.352	1.649	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)CC[C@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@H]3C)C1=O	2356473369	CQUSWWXXDXWZBS-QSAYZBKJSA-N	348.395	1.546	30	1	EDEF	
CC(=O)Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1	2006731	KCHQFKQLAANEFF-CAOOACKPSA-N	326.312	1.791	30	1	EDEF	
N#C[C@H]1C[C@H](O)CC[C@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	204966003	LNZKURAVPABUCN-IRUJWGPZSA-N	344.350	1.485	30	1	EDEF	
Cn1c(=O)cc([C@@H]2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	1857535670	JPWMOXLXIUDPSL-CZUORRHYSA-N	338.411	1.452	30	1	EDEF	
COC1=C2c3ccc(OC)c(=O)cc3[C@@H]3C[C@]4(C)[N@]3[C@]24C=C(O)C1=O	2356336308	JHQXILBWKAUJFN-YRZPBDNOSA-N	339.347	1.709	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12CC=C[C@@](CO)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100781414	UPCTWJNMQCQZPT-NHJQEKMRSA-N	346.379	1.029	30	1	EDEF	endogenous,in-man
C#CCn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O	103251236	LSVIGDGSTBSSRY-UHFFFAOYSA-N	341.415	1.073	30	1	EDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@]3(C)CO3)[C@H]12	238780248	LTBNOAYVIRWLFE-KPBWYZIUSA-N	348.395	1.666	30	1	EDEF	
CC(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O	653782588	NNAKGKPDPUATFZ-ICFOKQHNSA-N	330.369	1.567	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)[C@@H](OC)[C@@H](C)OC3=O	2356398591	WPHIVUBMBWBSCK-BMSCFWOVSA-N	334.280	1.254	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@]2(O)C[C@@H]1O	2356622446	GMBCLCQVLOXAGM-UBHSISLHSA-N	348.439	1.713	30	1	EDEF	
C=C1[C@@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)OC)[C@H]1[C@]42OC(=O)[C@]1(C)CC[C@H]2O	238770053	DWEUGBMJVVARSR-RUSYCTIFSA-N	344.407	1.835	30	1	EDEF	
O=C(O)CN(CC(=O)NO)Cc1ccc(Oc2ccccc2)cc1	299829562	VXBIQAHHAHQJQC-UHFFFAOYSA-N	330.340	1.871	30	1	EDEF	
NS(=O)(=O)c1ccc(CC/N=C/c2ccc([N+](=O)[O-])s2)cc1	299825156	CZXJLKAGGRNRJL-OQLLNIDSSA-N	339.398	1.965	30	1	EDEF	
COC(=O)C[C@H]1C(=O)C=CN(Cc2ccc(OC)c(OC)c2)C1=O	957728367	LCVMDXPKSHTYDC-LBPRGKRZSA-N	333.340	1.308	30	1	EDEF	
CC(C)/N=C1\c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C	1772606743	FXIVAQNXSCTASP-HMMYKYKNSA-N	332.795	1.756	30	1	EDEF	
CCN1CCN(c2nc(Nc3ccccc3)n3ncc(C#N)c3n2)CC1	16052399	BIFHJPUTQBOBGJ-UHFFFAOYSA-N	348.414	1.881	30	1	EDEF	in-vivo
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C)CC4)[C@H]3[C@H]3O[C@@]132	103949731	UVBXCDUMHJEYSC-RAXJPPKFSA-N	348.487	1.759	30	1	EDEF	
C=C1CS[C@H]([C@@H](C=O)NC(=O)Cc2cccs2)N=C1C(=O)O	24635612	FYGLCWWPHIWVKN-ZWNOBZJWSA-N	338.410	1.129	30	1	EDEF	in-vitro
Cn1cc2c3c1C(=O)C(NCCc1ccc(O)cc1)=CC3=[N+](C)CC2	32017005	OLEMIURMTKKFSE-UHFFFAOYSA-O	336.415	1.631	30	1	EDEF	
O=C(NO)[C@H]1CCCC[C@@H]1C(=O)N1CCN(c2ccccc2)CC1	40955364	UMKOSVICWGLVQX-HOTGVXAUSA-N	331.416	1.647	30	1	EDEF	
C[C@]12C(=O)C=C[C@H](O)[C@H]1[C@]1(C)C[C@@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]2O	238788642	LKTKRRBZVXIDAL-GGWRTINISA-N	346.379	1.777	30	1	EDEF	
CO/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	1772633057	KNZUCVGOSRJZOV-SJWDAODTSA-N	330.384	1.179	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1CC(=O)C2(C)C)[C@@H]3O	169649807	PXBSRTRBLUYJQB-MRDFRTQHSA-N	332.440	1.987	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@@H](CO)NC1=O	2356728639	QIODLACTMHCZRD-OAHLLOKOSA-N	339.395	1.579	30	1	EDEF	
CC(=O)O[C@]1(C)CC(=CC[C@H](CC(N)=O)CC(=O)O)C(=O)[C@H](C)C1	2356816545	DCIXRLTYLPJTCN-HSOHIQCKSA-N	339.388	1.590	30	1	EDEF	
C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@H](C)[C@@H]1C)[C@H]23	70450841	FLUOSFVUPTUYEX-OJLVENBBSA-N	335.400	1.049	30	1	EDEF	biogenic,in-vitro
CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(C)c(=O)c21	73292168	SOMLHLZQJOODND-ZDUSSCGKSA-N	340.431	1.500	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H]3/C=C4/C(=O)O[C@H](CC[C@H](O)C[C@H]3C=C[C@@H]2C1=O)C4=O	238755067	VTYSUCVVALGVGJ-HAISGMTGSA-N	330.380	1.596	30	1	EDEF	
COC(=O)C[C@H]1C(=O)C=CN(CCc2c[nH]c3ccccc23)C1=O	957743204	IJUQPSDMJZDBJU-AWEZNQCLSA-N	326.352	1.815	30	1	EDEF	
C=C1CC(=CC)C(=O)O[C@@H]2CC[N@+]3([O-])CC=C(COC(=O)[C@@]1(C)O)[C@@H]23	2356707960	COHUFMBRBUPZPA-LVFSCSRESA-N	349.383	1.126	30	1	EDEF	
CC=CC(=O)O[C@H]1[C@@H](O)[C@@]2(C)[C@]3(CO3)[C@@H]1O[C@@H]1C=C(C)C(=O)C[C@@]12C	2356829565	IZPRYDHDQDJCDG-WDSBDPLQSA-N	348.395	1.317	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN[C@H]3CCOC3=O)C(=O)O[C@@H]1C2	82051320	YIFZMGBQYCFNEZ-RVLFAFKLSA-N	349.427	1.419	30	1	EDEF	
C[C@@H]1C[C@@H]2[C@H]3/C=C4\C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]2C1=O)OC4=O	137727198	BYUKEFZLYIFNCB-MDRYBKLPSA-N	330.380	1.596	30	1	EDEF	
C[C@@](CCc1ccc(-c2ccccc2)nc1)(C(=O)NO)S(C)(=O)=O	84615532	HBFUSZJJXRYNSM-QGZVFWFLSA-N	348.424	1.990	30	1	EDEF	
COC1=CC(=O)C(c2coc3cc(O)c(OC)cc3c2=O)=CC1=O	85854882	UMZLEOGEHSVQBG-UHFFFAOYSA-N	328.276	1.573	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95898108	LIAUQGYQVCFFMZ-BRWVUGGUSA-N	346.383	1.867	30	1	EDEF	
O=C(O)CC(=O)OCC/C=C/C1=C(O)C(=O)c2cccc(O)c2C1=O	14769765	RLFHKJKDXNVQAY-DAFODLJHSA-N	346.291	1.548	30	1	EDEF	
C=C1CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@]2(O)[C@@H](OC(=O)C(=C)C)C1	2356387703	DXDWKQKQFCZAMH-GLIGQWPOSA-N	348.395	1.975	30	1	EDEF	
O=C(O)C1=C[C@@H](C2CC2)c2nc(N3CC/C(=N\O)C3)c(F)cc2C1=O	28771254	LPYXCFVWKOXOGI-YPZZKDGISA-N	345.330	1.962	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@H](O)[C@@H]4[C@H](CC[C@]3(C)[C@H]2O)C4(C)C)[C@H]1O	2356848350	PDVBXFORJHQVEI-GTCGUNGVSA-N	348.439	1.246	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)[C@@H]4[C@H](O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@H]2O)[C@H]1O	2356867852	WWVZJFILZLMLSF-BRHQVOMFSA-N	348.439	1.246	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454927	BQOOPWCLYXZXSL-OBDJNFEBSA-N	348.395	1.251	30	1	EDEF	biogenic,in-vitro
Cc1nc2n(c(=O)c1C(N)=O)[C@H](C)CCC2=NNc1ccccc1	253634596	GRBZOZQWZZDICK-SNVBAGLBSA-N	325.372	1.822	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356519498	DUQSSEQKLJQACA-OLMMMNRUSA-N	348.395	1.878	30	1	EDEF	
C=C(COC(C)=O)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356721927	SNZSZUZAZMJWIW-SKOJWQBXSA-N	348.395	1.668	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	62235945	VFOHPKBOIYTDJT-OSAUBQFNSA-N	348.395	1.107	30	1	EDEF	in-man
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@H]3O	142988003	UNAZBQRCZDDMIQ-IYXPMPNDSA-N	348.439	1.247	30	1	EDEF	
CO[C@@H]1C[C@]23CCN(C)[C@H](Cc4cc5c(cc42)OCO5)C3=CC1=O	95909440	PPCPJTZWJZSEGN-NIKGAXFTSA-N	327.380	1.828	30	1	EDEF	biogenic,in-vitro
O=C1Nc2ccccc2/C1=N/N=c1\scc(O)n1C[C@@H]1CCCN1	169724686	WHWSXOBODBZZJZ-NLJQMMIASA-N	343.412	1.264	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356420281	UYMFHMBJDXOWGB-NRKLIOEPSA-N	348.395	1.590	30	1	EDEF	
C[C@@H]1CC/C(=N\Nc2ccccc2)c2ncc(C(=O)NO)c(=O)n21	100761522	IBDYEIHUMWLPHD-MUSWWTGGSA-N	327.344	1.533	30	1	EDEF	
CCCCCCCCS(=O)(=O)N[C@H]1CCC[C@H](C(=O)O)[C@@H]1O	58590525	HVGVGRKOHINSDY-IHRRRGAJSA-N	335.466	1.881	30	1	EDEF	
N#CCCCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	72174852	FWDJNMAQDGMHMB-HNNXBMFYSA-N	327.340	1.737	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@@H]2[C@]1(C)C(O)=C1C(=O)CNC1=O	2356343815	VHGTVBAZDFWWOL-RAVQYVIBSA-N	347.411	1.446	30	1	EDEF	
CC1=C[C@H](C)[C@H](O)C2=CC(=O)C=C(NC(=O)[C@H](C)C(=O)[C@H](C)C1)C2=O	2356700213	CQCLRTCGJBZPOH-DRAKQNMHSA-N	345.395	1.253	30	1	EDEF	
C=CCCCCCCCCCO[C@H](CO)[C@H]1O[C@H](O)[C@H](O)[C@H]1O	28951452	HYJIPZWJVQAKKV-HHARLNAUSA-N	332.437	1.110	30	1	EDEF	
NC1=C(NS(=O)(=O)c2ccccc2)C(=O)c2ccccc2C1=O	169341912	YIYOZUPOAFLTRA-UHFFFAOYSA-N	328.349	1.214	30	1	EDEF	
N#CCC(=O)N1CCC(F)(F)[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169699000	DRWRGPNWZNWIIF-HNNXBMFYSA-N	346.341	1.688	30	1	EDEF	
CN(C)c1ccc(/C=C2\N=C(N/N=C/c3ccccc3O)NC2=O)cc1	1863388	WYEJQPADWQZZGG-ULQIOQDBSA-N	349.394	1.909	30	1	EDEF	
CCCCCCCC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	62241033	XVASOOUVMJAZNJ-SCRDCRAPSA-N	342.461	1.979	30	1	EDEF	in-vitro
C#CC=CCCC[C@H](O)C=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356411303	LJVSFZWRHGCGBU-XZOQPEGZSA-N	348.442	1.800	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@H](C[C@H]3OC(=O)C(=C)[C@H]13)O2	2356651379	MFOWZFZXFMFYTH-KLHDSHLOSA-N	330.336	1.774	30	1	EDEF	
CC(=O)Nc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82064964	DEEGOABVZHOTNV-HNNXBMFYSA-N	330.388	1.429	30	1	EDEF	
CC(C)C#Cc1ccc([C@H]2[C@H](C#N)N(C(=O)CN(C)C)[C@H]2CO)cc1	95897704	GXBWYSDLQYMOLG-BJLQDIEVSA-N	339.439	1.435	30	1	EDEF	
COC(=O)[C@@]12Oc3cccc(O)c3C(=O)C1=C(O)OC=C(C)C2=O	13379218	IZQHCNBBAMXYTQ-MRXNPFEDSA-N	332.264	1.152	30	1	EDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(CO)nn1)=CCC[C@@]1(C)O[C@@H]21	1857766064	XVZLDKDOUSTWPZ-NBOOPKSLSA-N	345.399	1.526	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	15200343	QELCTFSESIMBGF-ITZYAISZSA-N	348.395	1.870	30	1	EDEF	biogenic
Cn1cc(-c2ccc(C[C@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1	653699289	ZMAXDWVGQLJLOA-HNNXBMFYSA-N	344.415	1.666	30	1	EDEF	
Cc1ccc(-c2ccccc2S(=O)(=O)N[C@H](C=O)CC(=O)O)cc1	13835918	ZYIBFJCDPOZVQM-AWEZNQCLSA-N	347.392	1.983	30	1	EDEF	
NC(N)=Nc1nc(C(=O)Nc2nc3c(O)cccc3s2)cs1	29568648	HAAMTDXGLUULLZ-UHFFFAOYSA-N	334.386	1.616	30	1	EDEF	
CN(C)/C(=N/CCCCn1nc(-c2ccccc2)ccc1=O)NC#N	27213175	HUEOIMLIUAWNMU-UHFFFAOYSA-N	338.415	1.679	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)[C@]1(C)CO1)CC(=C)[C@@H]1C[C@@H](O)C[C@H]12	2356493898	KBCXXLJWQCONND-BMDXHAFISA-N	334.368	1.132	30	1	EDEF	
CC(=O)N1CCC[C@@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484301	VUJCAMHAGFWAAV-MJICGBHWSA-N	344.367	1.552	30	1	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OS(=O)(=O)O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356574333	WJDJGSFANBTCOF-WNSRNUENSA-N	342.369	1.218	30	1	EDEF	
CC(C)(C)CC(C)(C)N=c1c(=C2C=CC(=O)C=C2)[nH]c2n1C=CNC=2	263592267	WGCRVDDWGGSKHJ-UHFFFAOYSA-N	338.455	1.547	30	3	EDEF	
COc1cc(/C=C/C(=O)SCCNC(C)=O)cc(OC)c1O	13677771	FOEBBEXNYBIHQP-SNAWJCMRSA-N	325.386	1.819	30	1	EDEF	
N#C[C@H](Cc1ccccc1)NC(=O)Nc1cnc2ccccn2c1=O	169313130	ZKEZSGCEHFORTL-AWEZNQCLSA-N	333.351	1.951	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C/C(CO)=C\[C@H](O)C/C(C)=C/[C@@H]2OC(=O)C(=C)[C@@H]21	5395938	PFYGZFNFCAIMPK-ZZOQBJDSSA-N	348.395	1.592	30	1	EDEF	
CCCn1c(=O)c2nc([C@@H]3C[C@@H]4C[C@@H]3[C@@H]3O[C@@H]34)[nH]c2n(CCC)c1=O	169369169	OQCJPFYWFGUHIN-BJUWDHJGSA-N	344.415	1.597	30	1	EDEF	
COc1cccc2c1C(=O)C1=C(C[C@H](Cn3ccnn3)O[C@@H]1C)C2=O	103236780	OFUFGBYNWPJUON-GHMZBOCLSA-N	339.351	1.840	30	1	EDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356596271	DSQVDVNRUHEULI-FXZJEQNSSA-N	348.395	1.305	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)CCN1CCCCC1	95898094	DNWBFORDJWKZCR-AOIWGVFYSA-N	327.428	1.741	30	1	EDEF	
CC(=O)N(O)CC[C@@H](n1cc(-c2ccccc2)nn1)P(=O)(O)O	95593462	VRKDCHBYCOOCNA-ZDUSSCGKSA-N	340.276	1.249	30	1	EDEF	
CC[C@H](C)[C@H](S)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C	13747322	JBSHPQOWHDANOU-CYDGBPFRSA-N	344.477	1.547	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@@H]2O	2356337049	UJPKXOZQNNGBRA-YFHMKRBWSA-N	346.423	1.325	30	1	EDEF	
Cc1c(N2[C@H](C)[C@@H]3[C@@H](O)CCN3S2(=O)=O)ccc(C#N)c1Cl	28822683	LVBIADAJTGQVGE-LJWDBELGSA-N	341.820	1.409	30	1	EDEF	
CCCCS(=O)(=O)N(CCc1ccc(OC)cc1)CC(=O)NO	95563294	OELPJANQZHVRDN-UHFFFAOYSA-N	344.433	1.175	30	1	EDEF	
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)Cc2ccccc2)cc1	13782889	AFJPLWPNTPTDED-INIZCTEOSA-N	349.408	1.976	30	1	EDEF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C(=O)N1/N=C\c1ccc([N+](=O)[O-])o1	169692349	VKYNYPBNPCWUIW-UBJIBBDKSA-N	327.296	1.575	30	1	EDEF	
CC(=O)n1nc(-c2ccccc2)n(/N=C/c2ccc([N+](=O)[O-])o2)c1=O	1658059	GWMZOONGOAXEDY-CXUHLZMHSA-N	341.283	1.755	30	1	EDEF	
C=C[C@]1(C)C=C2C(=O)C3=C4[C@](C)(CC[C@H](O)[C@]4(C)[C@]2(O)CC1)[C@@H](O)O3	2356418380	HLWYVYSGPCXCSB-ZUZNYHCTSA-N	346.423	1.983	30	1	EDEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101123734	VDBKGYFMEGDQHS-FJDJDIMOSA-N	329.440	1.113	30	1	EDEF	
N#Cc1ccc(N2C(=O)[C@@H]3C[C@H](O)CN3C2=S)cc1C(F)(F)F	1772634085	XLWMLCASVKBVEL-ONGXEEELSA-N	341.314	1.644	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]12C=CC[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100782278	KGTGZKSZLCTQNX-VPHNCCMTSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
CC(C)CC=CC=CC(=O)NC1=C[C@](O)(CCC(N)=O)C=CC1=O	2356531775	MEGDALVBZDBGAT-GOSISDBHSA-N	332.400	1.281	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@@H](CO)NC1=O	2356728161	ALXJKUQKWHRWQQ-LSDHHAIUSA-N	341.411	1.150	30	1	EDEF	
NN/N=C/c1c(-c2ccc(F)cc2)n2c3c(cccc13)C(=O)NCC2	28393954	CEJSYKOBYDLPDK-LSHDLFTRSA-N	337.358	1.988	30	1	EDEF	
O=C(CCCCCNC(=O)NC(=O)c1cccc([N+](=O)[O-])c1)NO	49047518	LDEACJSXNFAXLK-UHFFFAOYSA-N	338.320	1.100	30	1	EDEF	
CS(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897462	CRXSCSOEZCOBCF-ULQDDVLXSA-N	330.409	1.060	30	1	EDEF	
C=C(C)C(C(=C)C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	28969819	RBBJRRIKUGFUNE-UHFFFAOYSA-N	325.386	1.865	30	1	EDEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3C(=C(C)C)C(=O)C[C@@H](C)[C@]23O)C1=O	2356764751	JSBWUKAMSCHWIJ-NHOKMAFPSA-N	346.423	1.478	30	1	EDEF	
NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccc(/C=N/O)cc2)cc1	72104564	XMRVWWIXALICQD-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C[C@H]1OCC[C@@H](C#N)[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	221258431	KJVVQQFIXKPBHR-ISTVAULSSA-N	344.350	1.749	30	1	EDEF	
N#CCNC(=O)[C@H](CN1CCCCC1)NC(=O)OCc1ccccc1	621429254	QQKCAAZURRFBRX-INIZCTEOSA-N	344.415	1.407	30	1	EDEF	
N#Cc1cc(-c2ccc(N3CCO[C@@H]4CN(C#N)C[C@@H]43)nc2)ccn1	1857603384	YEHKUJCPSAWOMO-DLBZAZTESA-N	332.367	1.386	30	1	EDEF	
COC(=O)C1=C(C)C(=O)[C@@]23[C@@H]1CCCC[C@H]2C(=O)[C@H](C(=O)OC)[C@H]3C	6441892	JNPXDBAOOLXSEB-RQELOJBKSA-N	348.395	1.859	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	2356619245	YEIAHHGCPUIGOQ-SEOLLAQZSA-N	346.379	1.790	30	1	EDEF	
CNc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1[N+](=O)[O-]	82065483	QOPVUDZKESAYJC-ZDUSSCGKSA-N	347.375	1.421	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	238740614	QELCTFSESIMBGF-MHXDOCJMSA-N	348.395	1.870	30	1	EDEF	
O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(OCc2ccccc2)cc1	3820701	YASPRBVZHKHORZ-JKSUJKDBSA-N	326.352	1.743	30	1	EDEF	
N#Cc1ccccc1Cn1c(=O)oc2nccc(N3CCC[C@@H](N)C3)c21	199369497	SURPJLFAOFPPJO-OAHLLOKOSA-N	349.394	1.837	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4[C@@](C)(CO)C[C@@H](O)C[C@]43C)([C@H]1O)[C@@H]2O	95914606	CUGVUJOOXAEVRT-QHVVXERPSA-N	336.472	1.860	30	1	EDEF	biogenic,in-vitro
C=C(C)[C@H]1C/C=C2/C(=O)O[C@H](C[C@]3(C)CC(=O)[C@H](CC(=O)C1)O3)[C@H]2O	104528984	OFFWLZVJUHOBDO-KIPIPDIPSA-N	348.395	1.651	30	1	EDEF	
NS(=O)(=O)c1ccc(CC/N=C/c2cccc(C(=O)O)c2)cc1	42921094	FBYIRGVNCGRCHQ-WOJGMQOQSA-N	332.381	1.694	30	1	EDEF	
O=C(c1ccccc1)N1CCCN(C[C@@H]2CCOC2)/C1=N\[N+](=O)[O-]	98083542	HEOCSJUBLKOVPR-CMTMBAJVSA-N	332.360	1.419	30	1	EDEF	
CN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1	28523140	GGIYZDYECWVVJO-WZZXRLORSA-N	336.329	1.333	30	1	EDEF	
COC1=CC(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3OC(C)=O)C1=O	28004058	WVBYSOHRORZDFW-SNVBAGLBSA-N	348.311	1.001	30	1	EDEF	
C=C1[C@H]2C[C@H](O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OCC(C)C)[C@H]1O	2356693106	XXEXZAUEFIXLCX-GFNSITTLSA-N	334.412	1.609	30	1	EDEF	
O/N=C/c1cc[n+](-c2ccc(-[n+]3ccc(/C=N/O)cc3)s2)cc1	45372972	SWGSVBIKTNBEQI-UHFFFAOYSA-P	326.381	1.918	30	1	EDEF	
CN/C(=C\c1ccc(OC)cc1)[C@]1(NC)C[C@@]2(O)C=CC(=O)C[C@@H]12	238767959	JXKBPIJDURBKRN-MXNNCGLHSA-N	328.412	1.494	30	1	EDEF	
C=C([C@H](O)/C=C/[C@](C)(O)CO)[C@@H]1C[C@@H](O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	145394613	UKLXBKNTSRRSJH-RSNHDEBKSA-N	336.472	1.882	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(O)nc(S)nc3[nH]2)C1=O	587043841	WBGZQEDOYMOVBB-RXMQYKEDSA-N	337.386	1.140	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)C(=O)[C@@H]2[C@@H]([C@@H]1CO)C2(C)C	2356415953	CLMMZHMEOLXRQW-BJXGHOMXSA-N	344.407	1.535	30	1	EDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCN(Cc2ccccc2)CC1	49942492	XVMVWAOBXDVRPZ-INIZCTEOSA-N	333.432	1.499	30	1	EDEF	
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(CCC#N)CC[C@]314	149387560	OPUAFQAHKSCSTM-WYIOCLOVSA-N	338.407	1.785	30	1	EDEF	
COc1ccc([C@H]2C[C@]3(O)NC(=O)[C@@](C#N)([C@@H]3C)C2(C#N)C#N)cc1	13118666	UOJQEHSZVBJXEH-RNBONZGASA-N	336.351	1.181	30	1	EDEF	
CN(CC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1)c1ccccc1	13729200	CRTZYQZKKFASQW-IBGZPJMESA-N	349.438	1.927	30	1	EDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1	2356374910	JYXJODRFZNJPKW-FHWLQOOXSA-N	325.456	1.692	30	1	EDEF	
O=C1C=C[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccccc3)C(=O)[C@H]12	7998755	XZDMHZDEJYFJDJ-LYHPXFHOSA-N	325.364	1.314	30	1	EDEF	
C[C@@H]1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@H]1C	100305223	UMVGVJGZMKQXJC-DICPSHOESA-N	336.384	1.092	30	1	EDEF	in-vitro
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@@H]4[C@H](C)C[C@@]3(OC2=O)[C@@H](/C=C/C1=O)[C@H]4O	103031700	FNEADFUPWHAVTA-ZLQHUEMVSA-N	346.379	1.322	30	1	EDEF	
N#Cc1cccc([C@H]2C3=C(CCC3=O)NC3=C2S(=O)(=O)CC3)n1	103303524	SEBALDIRDDKSDU-HNNXBMFYSA-N	327.365	1.287	30	1	EDEF	
C=C1CO[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1CC=C(C)[C@@H]12	2356556960	UQQBRVPVFILOGY-VPAKFMSCSA-N	346.423	1.923	30	1	EDEF	
COC(=O)[C@@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@@H]2OC(C)=O	21028	OOXFQLGEGVNXBG-KBXCAEBGSA-N	344.319	1.615	30	1	EDEF	biogenic
N#Cc1nc2nc(-c3cccc(OCC(F)F)n3)[nH]c2nc1C#N	587123289	IMKISBZDGHUDFT-UHFFFAOYSA-N	327.254	1.802	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	2356396931	ALWQOVLJKBURDP-SDIIPEJASA-N	348.439	1.246	30	1	EDEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101123745	VDBKGYFMEGDQHS-WWHZTVKVSA-N	329.440	1.113	30	3	EDEF	
O=C1C=C(NCCc2cc(O)c(O)c(O)c2)C(=O)c2ncccc21	103234343	UVCFHKVPFHWTLX-UHFFFAOYSA-N	326.308	1.294	30	1	EDEF	
CN(Cc1ccc(C#N)cc1)[C@@H]1CN[C@H](C(=O)N2CCSC2)C1	28642583	ZKCIUQFJTREWMF-HOTGVXAUSA-N	330.457	1.253	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@@]1(C)CO1)C[C@H](C)[C@@H]1C=CC(=O)[C@]12C	523041811	HYVUWERGUOTBGK-HIOZRPCYSA-N	346.379	1.586	30	1	EDEF	biogenic
C[C@](CCc1ccc(-c2ccccc2)nc1)(C(=O)NO)S(C)(=O)=O	84615534	HBFUSZJJXRYNSM-KRWDZBQOSA-N	348.424	1.990	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)[C@H](C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	257477869	LUUQJBCYJIHGPD-LRPRVFIZSA-N	348.395	1.138	30	1	EDEF	
C=C1CC[C@H]2C(CO)(CO)[C@H](O)CC[C@]2(C)[C@H]1C=CC1=CCOC1=O	2356389506	XVAJNWMIEHRSHM-DODZYUBVSA-N	348.439	1.740	30	1	EDEF	
C[C@H]1CO[C@@H]2C(Cn3ccnc3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996784	ZBAZBVDEVURBES-FVLGBLRTSA-N	345.330	1.056	30	1	EDEF	
O=C1CCC2=C1[C@@H](c1cncc([N+](=O)[O-])c1)C1=C(CCS1(=O)=O)N2	103303153	BCJVNSSTWBFPJC-CYBMUJFWSA-N	347.352	1.324	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@@H]2C(=CC(F)=C(CNC3CC3)[C@@H]2F)C1=O	28868168	PQOMMALVHVKXBM-LSDHHAIUSA-N	336.338	1.624	30	1	EDEF	
CO[C@@]1(C#C[C@](O)(c2ccccc2)c2cccnn2)CN2CCC1CC2	28567869	QJIZOYTUFMNZTI-SFTDATJTSA-N	349.434	1.827	30	1	EDEF	
CC(C)(CC(=O)Nc1ccccc1)NCC(=O)N1CCC[C@H]1C#N	36310911	PPSRGAZIBYECDN-HNNXBMFYSA-N	328.416	1.898	30	1	EDEF	
COc1ccc(C/C(=N\N)C(=O)NCCS)cc1Br	39635960	JRRLYRIHLCRHDX-MHWRWJLKSA-N	346.250	1.361	30	1	EDEF	
CCCCCCC[C@H](CC(=O)O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	169622910	ULYNCQBACUVFJM-SRIGRBMASA-N	334.409	1.034	30	1	EDEF	
N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1C#N	28476417	IHOFNNLGWKRZBL-ULQDDVLXSA-N	334.383	1.087	30	1	EDEF	
C[C@@H]1N(CCO)C=CC(=O)[C@@]12c1ccc(F)cc1C[C@H]1CCCN12	963111778	RFKLTQLQQISJLB-CRFBAAHOSA-N	330.403	1.821	30	1	EDEF	
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	14950334	FLEJLFCEMOMGJU-KGVIZRLGSA-N	327.428	1.176	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C	13339185	UAGDSHSRQZJWSQ-OZHMEYADSA-N	348.395	1.424	30	1	EDEF	biogenic
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)Cc2ccccc2)cc1	13782888	AFJPLWPNTPTDED-MRXNPFEDSA-N	349.408	1.976	30	1	EDEF	
O=C1C(NCCc2ccc(O)c([N+](=O)[O-])c2)=CC(=O)c2[nH]cnc21	1856841	NFNOMJUPXSSUQQ-UHFFFAOYSA-N	328.284	1.119	30	1	EDEF	
CC(=O)O[C@@H]1C[C@]2(C)O[C@]23C(=O)C=C(C)[C@]3(C)[C@@H]2OC(=O)[C@H](C)[C@H]12	2356500338	UQVLTSKOVMGPEN-OCRLYKPGSA-N	334.368	1.563	30	1	EDEF	
N#Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1	45390087	OIVQQVIEMBGOIS-UHFFFAOYSA-N	330.351	1.922	30	1	EDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCNCC3)ccnc21	199391977	WCZXSAJIDKPXNC-UHFFFAOYSA-N	348.410	1.065	30	1	EDEF	
N#Cc1ccccc1Cn1c(=O)[nH]c2nccc(N3CCC[C@@H](N)C3)c21	149523382	CNLMBYPZGDUYJM-OAHLLOKOSA-N	348.410	1.572	30	1	EDEF	
CC(=N)N1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12	261133963	LRKZMAAORIFJMH-WOYTXXSLSA-N	330.384	1.285	30	1	EDEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@](C)(O)C1=O)[C@H](O)[C@@]3(C)O)C2(C)C	2356384554	ULTLCEHKKUQPKL-AHFVHEOHSA-N	332.440	1.987	30	1	EDEF	
COc1c(O)cc2c(c1OC)CCN1C(=O)C3(C=CC(=O)C=C3)C[C@H]21	13365971	ZBSGRDVSJUEZRW-CQSZACIVSA-N	341.363	1.920	30	1	EDEF	biogenic
N#Cc1cncc(-c2c[nH]n(-c3cc(N4CCCCC4)ncn3)c2=O)c1	43195340	NQVNDFRNCUPOKR-UHFFFAOYSA-N	347.382	1.880	30	1	EDEF	
COc1cc(CC(=O)O)c2c(=O)c(/C(O)=C/C(C)=O)coc2c1O	238738575	OYICJPOSQUIWCO-KMKOMSMNSA-N	334.280	1.622	30	1	EDEF	
O=C(CCCCCCCOC(=O)c1ccc2c(c1)no[n+]2[O-])NO	473096121	YQTGRGITXSRPDL-UHFFFAOYSA-N	337.332	1.464	30	1	EDEF	
O=C[C@H](c1cnccn1)[C@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963231000	RMMBQLHFSUJWJY-KYJSFNMBSA-N	348.362	1.648	30	1	EDEF	
CC(=O)O[C@H]1C[C@H]2C[C@H](OS(=O)(=O)c3ccccc3)C[C@H]1N2C	299807755	YCACAULGRVDENO-CLWVCHIJSA-N	339.413	1.559	30	1	EDEF	
CN(CC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1)c1ccccc1	13729203	CRTZYQZKKFASQW-LJQANCHMSA-N	349.438	1.927	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C2=C3O[C@H]4[C@H](C)C[C@@]3(OC2=O)[C@H](C=CC1=O)[C@H]4O	1857626809	FNEADFUPWHAVTA-DKAAKPHNSA-N	346.379	1.322	30	1	EDEF	
CCO[C@H]1[C@@]2(O)COC3=CC(=O)C=C[C@]31c1cc(O)c(O)cc1C2	2356365253	JAQOSWICSBKHMY-BZSNNMDCSA-N	330.336	1.081	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@@H]1[C@H]2O)[C@]1(C)CCC(=O)C(C)(C)[C@H]1C[C@H]3O	103240330	ALWQOVLJKBURDP-JJQRUASZSA-N	348.439	1.246	30	1	EDEF	
Cc1[nH]cnc1CSCC/N=C(\N)NCCCc1cn(C)cn1	29214742	FERFHIZJKFZGTP-UHFFFAOYSA-N	335.481	1.222	30	1	EDEF	
COC[C@H](COc1ccc(NC(=O)CC[S+](C)C)cc1)OC	26994671	LKJTVQKBTDLKER-OAHLLOKOSA-O	328.454	1.933	30	1	EDEF	
CCCCCCCCN(C)CC(P(=O)(O)O)P(=O)(O)O	66080546	QHCZJADGLCZUHQ-UHFFFAOYSA-N	331.286	1.960	30	1	EDEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=C[C@H]1O	2356810743	BAZATLMUAAXQTR-MKYGQZHTSA-N	339.420	1.448	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CNC[C@H]34)cc2)cc1	95795048	OUKAGPBTRJAGIF-QWFCFKBJSA-N	333.391	1.484	30	1	EDEF	
C#C/C=C\CCC[C@@H](O)/C=C/C#CC#CCCCC#CC#C[C@@H](O)CO	14770718	LJVSFZWRHGCGBU-XJRGKNFSSA-N	348.442	1.800	30	1	EDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCCC3)[C@@H]2C[C@@H]1O	1857537896	JYDLHDBFEPZUPQ-ZRLASGMHSA-N	335.444	1.889	30	1	EDEF	
C/C=C\C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)C[C@]3(C)[C@]1(C)[C@]21CO1	38929397	RVOJMELIZZNGBE-DUGZWPNFSA-N	348.395	1.317	30	1	EDEF	biogenic,in-vitro
N#C[C@@H]1CCCN1C(=O)CNS(=O)(=O)c1cccc2ccccc12	96270290	HRIKQHHODIYSSE-AWEZNQCLSA-N	343.408	1.633	30	1	EDEF	
NC(=NO)c1ccc(NC(=O)CCNCCc2ccccc2)cc1	1772623089	ONAAJHSQCAKTFL-UHFFFAOYSA-N	326.400	1.942	30	1	EDEF	
CCCCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc1	14946069	BZEPBPRZWQIWJB-CQSZACIVSA-N	344.433	1.674	30	1	EDEF	
NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO	13475065	BLQUOYXCNRHVJW-AWEZNQCLSA-N	335.404	1.045	30	1	EDEF	
O=C(C1=C(O)C(=O)N(CCO)C1)c1ccc(Cc2ccc(F)cc2)o1	28649650	OWMKWLUWRSJLFQ-UHFFFAOYSA-N	345.326	1.839	30	1	EDEF	
N#Cc1ccc([C@]23OCCN2CCn2c3c3ccccc3[n+]2[O-])cc1	61947781	GSEIIUKWEHSUKU-LJQANCHMSA-N	332.363	1.693	30	3	EDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@@H](OC(=O)[C@@]3(C)CO3)C(=C)[C@H]12	2356607266	SLZZSZNKFRLTEG-JRULIIMJSA-N	346.379	1.298	30	1	EDEF	
CCCCCCCC[C@H](O)C=CC1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@H]1O	2356874851	ZVSANRKMQKUFGR-FLXRQSBHSA-N	326.433	1.446	30	1	EDEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@H]2C1=O	238754503	RBYSUNUFZRKXPI-GFCCVEGCSA-N	330.292	1.953	30	1	EDEF	
CCOC(=O)[C@H]1O[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C	5650638	SRVFFFJZQVENJC-MJBXVCDLSA-N	342.436	1.010	30	1	EDEF	
C[C@@H]1C[C@@H]2C[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@@H]3C=C2C1=O)OC4=O	2356539633	VCISIVPOGXNIMU-FAYOZSNISA-N	330.380	1.740	30	1	EDEF	
C=C1CC[C@H]2C[C@H](O)C(=O)[C@@](O)(C(=O)CC(C)=C[C@H](O)C1)C2(C)C	2356795994	MROWTLPVSMEHFE-YGTYGHESSA-N	336.428	1.700	30	1	EDEF	
CC1=C(C)C(=O)C(C)(CN2c3ccccc3[C@]3(O)CCO[C@H]23)C1=O	40563783	MGBRMMHDYIIPHQ-PKOBYXMFSA-N	327.380	1.935	30	1	EDEF	
C=CCON(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)N1SC	653726701	UYDSURXQWHLETK-GFCCVEGCSA-N	337.357	1.991	30	1	EDEF	
C=CCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1OC(F)(F)F	13474881	FYUILIYKLULJCT-SECBINFHSA-N	346.261	1.801	30	1	EDEF	
COC1=C(O)C(=O)C(C)=C(Cc2c(O)ccc(C(C)=O)c2O)C1=O	2356365207	HNWSKAQTVNQOHM-UHFFFAOYSA-N	332.308	1.727	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@H]3OC(=O)C(=C)[C@H]31)[C@@](C)(O)C=C[C@H]2O	2356375572	CJDCNWKOLLJGEK-XYNQITSWSA-N	348.395	1.280	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	2356734663	IMCRQBUQWXZEDV-LFNCVNQYSA-N	348.439	1.403	30	1	EDEF	
O=C(CN1CCN(c2nc3cc(F)ccc3n3cccc23)CC1)NO	40949713	HAPCFLOUZRUZSM-UHFFFAOYSA-N	343.362	1.254	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(CO)=C/CC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]12	238744917	CXDFJLQIPUJSIX-VKUANBGISA-N	348.395	1.593	30	1	EDEF	
N#Cc1c(-c2ccco2)nc(SC[C@H]2CO2)nc1N1CCOCC1	96910359	WKOQQWIFISOKON-LLVKDONJSA-N	344.396	1.936	30	1	EDEF	
C/C(=N\OC[C@@H](O)CNC(C)C)c1ccc2c(c1)NC(=O)CS2	5732690	KTAMFJYOMWGDSL-MDBUFAAASA-N	337.445	1.830	30	1	EDEF	
O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCOCC2)nc1	166674279	ZFRRLETZXXWQFL-UHFFFAOYSA-N	332.335	1.853	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccccc1F	2356289909	DDNJMMVESGHSML-CVEARBPZSA-N	331.391	1.169	30	1	EDEF	
CC(=O)OC1=C[C@@]2(OC(C)=O)CC(C)(C)[C@H]1[C@@H]1C(=O)C=CC(=O)[C@H]12	105474515	HGLNSMLFIIDKCZ-YFHUEUNASA-N	332.352	1.735	30	1	EDEF	
CN1C(=C(O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O	2356483078	WZWYJBNHTWCXIM-UHFFFAOYSA-N	337.382	1.799	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@]2(O)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	36398902	ZWBCHKNHAZXPCM-HZKYDLLCSA-N	346.379	1.956	30	1	EDEF	
CCO[P@](=O)(O)/N=C(\NC)NCCSCc1nc[nH]c1C	40503611	KBDPBHUQHBVHJN-UHFFFAOYSA-N	335.370	1.253	30	1	EDEF	
CN(C)CCO/N=C1\C(=O)c2c(nc3ccccn23)-c2cnccc21	96933184	HORLNISROZVWQY-PGMHBOJBSA-N	335.367	1.875	30	1	EDEF	
CNC(=O)NC(=O)CSc1nc(O)c(C#N)c(-c2cccs2)n1	15985674	MWXYCXHXADPYIF-UHFFFAOYSA-N	349.397	1.330	30	3	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C=C2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	2356400350	XJWKDMIRNBQMEZ-JDRXRVGISA-N	346.379	1.027	30	1	EDEF	
COCCOCOc1cccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)c1	103273961	KEEPTZCYIFKGAF-MSUUIHNZSA-N	349.383	1.775	30	1	EDEF	
O[C@@H](CO/N=C(\Cl)c1nc2ccccc2o1)CN1CCOCC1	43061749	CTJRFBKKRJJDED-GMVXBXSFSA-N	339.779	1.438	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(C(=O)OC)ccnc3[nH]2)C1=O	587038708	LIJHSKXHCLZCSJ-VIFPVBQESA-N	346.368	1.537	30	1	EDEF	
N#Cc1c(NC(=O)c2cccs2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	103147720	VZLJEZQIHWVMLZ-UHFFFAOYSA-N	330.300	1.431	30	1	EDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](CS(=O)(=O)O)C(=O)O[C@@H]3[C@@H]12	38356326	ATPWMNVNRJVOBH-DMLGPZFASA-N	330.402	1.159	30	1	EDEF	biogenic,in-vitro
C=C1[C@H]2CC[C@H]3[C@](C2)([C@@H]1O)[C@H](C(=O)O)[C@H]1[C@]2(C)C(=O)O[C@@]13CC[C@@H]2O	257532736	RLZBXKKKLIYURW-JAOYAFIXSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
CCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1	169344609	ISVWEEUSUKZALX-ULQDDVLXSA-N	340.468	1.632	30	1	EDEF	
CN(C)CCCNc1ncnc2c1C(=O)C(N1CCCCC1)=CC2=O	27523691	DTCBXRSWFYTHNP-UHFFFAOYSA-N	343.431	1.589	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C=O)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	2356726605	YEZQBXWOKOGXBM-MOFLPAHUSA-N	346.379	1.459	30	1	EDEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](C#N)N[C@H]3CO)cc2)cc1	95795571	BHVPTKKRAGQFTB-GBESFXJTSA-N	335.407	1.995	30	1	EDEF	
C=C1C[C@]23CC[C@H]4[C@]56CC(=O)C[C@@]4(C)CN[C@@H]5[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]36	238746134	OAAYLXMGYIEWPR-FHCSFFBESA-N	329.440	1.268	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CC[C@@](O)(OC1)C(C)(C)[C@H]2C[C@H]3O	95910149	FCIGPGKXILHDAK-FWLGIFJMSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
O=C(CCc1ccc(O)c(O)c1)N[C@@H](Cc1ccccc1)C(=O)NO	95588372	ZCLPSRKJIIJBOB-AWEZNQCLSA-N	344.367	1.263	30	1	EDEF	
C#CCNC(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	587368826	ADEBUZRPALQJSX-UHFFFAOYSA-N	335.323	1.858	30	1	EDEF	
C[C@H]1C[C@@H](O)C[C@H]2CC[C@]34C(=O)O[C@H]([C@H]5C(=O)C1=C2[C@H]53)[C@H](O)[C@H]4C	1772579340	NCZDLHSZQFMAQT-SDEWWHOKSA-N	332.396	1.221	30	1	EDEF	
C/C(=N\C[C@H]1CCCO1)[C@H]1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O	17486294	CILXYLVKTXMWMU-PYLYDXJYSA-N	343.383	1.834	30	1	EDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	263601824	LOILTCBRRAVDAF-VOHCNBJESA-N	348.395	1.870	30	1	EDEF	
C=C1[C@@H](/C=C/C2=CCOC2=O)[C@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@H]2C[C@H]1O	59585846	GVULAPZJWRQNHX-KSWNFVJPSA-N	348.439	1.739	30	1	EDEF	biogenic,in-vitro
CCn1nc(C#Cc2nc3c(C)ncc(C)n3n2)nc1N1CCCC1	210663479	GSJKWLPEJFSKHV-UHFFFAOYSA-N	336.403	1.353	30	1	EDEF	
CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1N[C@@H](C)[C@H](C)NC1=O	618014250	KZHQJWOWLAUXID-HEHGZKQESA-N	328.416	1.162	30	1	EDEF	
CN(Cc1nc2ccnc(N)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929320	SYLSTCJZSMNONB-UHFFFAOYSA-N	342.384	1.232	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13326399	MSTZNVVCBOEAGA-USACIQFYSA-N	344.363	1.266	30	1	EDEF	in-man
CC(=O)Nc1ccc(-c2ccc(/C=N/N3C(=O)N=C(O)[C@@H]3O)o2)cc1	1845255	JZOPHUCDTLXNJP-IWAJPKQASA-N	342.311	1.949	30	1	EDEF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@H](OC(=O)C(=C)C)C2	2356343886	WNGDKMLYWZSVCB-GEVJBBTPSA-N	344.363	1.877	30	1	EDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@H](C=O)[C@@]21O	2356422518	OJTNMBLUYNJSQI-BGXHYQKUSA-N	340.416	1.730	30	1	EDEF	
C[n+]1c(-c2ccc(/C=N/NC(=N)N[N+](=O)[O-])cc2)cn2ccccc21	26831552	QALIKDXFQVWCTR-VCHYOVAHSA-N	338.351	1.070	30	1	EDEF	
CCCOc1ccc([C@@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc1	20058443	VRMZDDWFPCAQPT-PVAVHDDUSA-N	338.367	1.664	30	1	EDEF	
N[C@H](C(=O)NO)C(=O)NCCC(c1ccccc1)c1ccccc1	28604480	SECVQWMPWBBUDV-INIZCTEOSA-N	327.384	1.158	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356743661	UQAGZQADCUJYDW-DYRBGVPFSA-N	348.439	1.246	30	1	EDEF	
CN(C)S(=O)(=O)c1cccc2nc(-c3cnc(C#N)s3)[nH]c12	587020783	BECDGTVBOVBKKC-UHFFFAOYSA-N	333.398	1.808	30	1	EDEF	
C/C(=N/C[C@@H]1CCCO1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673491	KKNBYACIZSYDGN-QXGSTRBFSA-N	343.383	1.940	30	1	EDEF	
CCCN1C(=O)[C@H](CS)NC(=O)[C@@H]1Cc1ccc([N+](=O)[O-])cc1	13556876	JHYKWSMPVGVBAN-STQMWFEESA-N	337.401	1.173	30	1	EDEF	
N#C[C@@H]1CCOC[C@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	204977637	GGUONJQHHUWSQC-JOYOIKCWSA-N	330.323	1.361	30	1	EDEF	
O=C(CN(Cc1ccc(F)c(O)c1)Cc1ccc(F)c(O)c1)NO	1857763791	KCPLIJIZCJZBAC-UHFFFAOYSA-N	338.310	1.884	30	1	EDEF	
C=C1[C@@H]2C[C@@H]3[C@]4(CC[C@@H]5[C@@]36CC(=O)C[C@@]5(C)CN(C)[C@@H]6[C@H]4C2=O)[C@@H]1O	95910383	SZIAAQYFFVRAJG-NXKCSVIVSA-N	341.451	1.818	30	1	EDEF	biogenic,in-vitro
CC(C)C#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)CN(C)C)[C@H]2CO)cc1	95897705	GXBWYSDLQYMOLG-CMKODMSKSA-N	339.439	1.435	30	1	EDEF	
CC(=O)N[C@@]12C=CC(=O)C=C[C@H]1c1c(cc(O)c(O)c1O)C[C@@H]2C	169303759	WLVIZDWMIUYCQM-AWDNOZMXSA-N	329.352	1.649	30	1	EDEF	
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@@H]1O5	169310702	KNZUCVGOSRJZOV-QDESWJRASA-N	330.384	1.179	30	1	EDEF	
C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(=O)O)c(O)ccc23)C1	169348331	KSACDTSKVOYZTP-UHFFFAOYSA-N	345.307	1.878	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\C(=O)/C=C(/C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	101126900	LXINRHXYVUTAMQ-UESFRTJTSA-N	346.379	1.798	30	1	EDEF	in-vivo
CC1(C)S[C@@H]([C@H](C=O)/N=C/N2CCCCCC2)N[C@H]1C(=O)O	103538943	GIESTXBEHWEDNC-CWFGHYLDSA-N	327.450	1.353	30	1	EDEF	in-vitro
C=CCCCCCCCCCOC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	28951456	BGOHLBQTESFULW-UUAJXVIYSA-N	332.437	1.110	30	1	EDEF	
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1	29038143	XKPUKZQRNSFQLM-JYJNAYRXSA-N	343.427	1.266	30	1	EDEF	
N#Cc1cc(F)ccc1Cn1c(N2CCC[C@@H](N)C2)ncc(F)c1=O	66103932	BWZLUCZZHLODDA-CQSZACIVSA-N	345.353	1.369	30	1	EDEF	
COc1ccc(C=O)c(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)c1OC	587798752	VVBNEZVSYDXXKO-UHFFFAOYSA-N	334.295	1.545	30	1	EDEF	
CCCCN/C(N)=N/c1nc(-c2ccnc(CNC(C)=O)n2)cs1	13558605	PMNNDXMJNILGAR-UHFFFAOYSA-N	347.448	1.572	30	1	EDEF	
CC(C)COCC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1	13687463	QJKPBHTVAJSSRZ-IYBDPMFKSA-N	332.448	1.968	30	1	EDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\CCOC2=O	169317892	MYNRXHHRHQIJLU-KQZFUGQFSA-N	348.351	1.212	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)[C@@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)O)[C@@H]1[C@]2(C)CCC[C@]14OC2=O	104354876	APBPHWLOGNJBLH-IWXPITLJSA-N	330.380	1.746	30	1	EDEF	in-man
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897852	OLZLVTVKRWGCKS-CMKODMSKSA-N	337.423	1.189	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	95871520	GPCXUSSJOICDSP-WSTZPKSXSA-N	340.423	1.212	30	1	EDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(/CO)C(=O)C[C@@H]12	169349691	TXZUNEFLWSLHBF-DVGFGHPASA-N	348.395	1.882	30	1	EDEF	
C[C@@H](C#N)C(=O)N1CC[C@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1	66252353	HTHSDNKHQYZZDG-OBJOEFQTSA-N	326.404	1.791	30	1	EDEF	
N#C[C@H](c1ccnc(NCc2nn[nH]n2)n1)c1nc2ccccc2s1	136088484	GQVAXMBZEZLUEC-SECBINFHSA-N	349.383	1.867	30	1	EDEF	
CC(=O)O[C@H]1C#C/C=C/C#CC[C@@H]2C(=O)N(C(=O)OC(C)(C)C)[C@@H]12	139031530	ISRXILAUXSHNIP-IBSDAUMUSA-N	329.352	1.647	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778349	VFOHPKBOIYTDJT-FKVCFISQSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@@]3(C)CO3)[C@H]12	2356579669	HODJPTNZOVIAHD-CYJAXWMASA-N	348.395	1.834	30	1	EDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356596273	DSQVDVNRUHEULI-SIBFUHKCSA-N	348.395	1.305	30	1	EDEF	
N#Cc1ccc(CC(=O)N2CCc3cccc4c3[C@@H]2CNC4=O)cc1	45394117	BFDSPWGICSDYBD-KRWDZBQOSA-N	331.375	1.970	30	1	EDEF	
N/C(=N\O)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/O)cc2)cc1	95581880	UJUHCHMBNZAISL-UHFFFAOYSA-N	343.347	1.171	30	1	EDEF	
CC(=O)C1=COC[C@H]2[C@@H]1C[C@H]1N[C@@H]2C[C@@]12C(=O)N(C)c1ccccc12	238743760	JUWMPKQYUSKQSY-XJTMAJMXSA-N	338.407	1.771	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13326397	MSTZNVVCBOEAGA-UVLCOCDESA-N	344.363	1.266	30	1	EDEF	in-man
COc1ccc(C#C[C@H]2C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O2)cc1	7991922	IARJQMBKVBUOMR-FHWLQOOXSA-N	344.363	1.865	30	1	EDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCCCc1ccccc1	29211496	CJVDLRNIHLSIEM-HNNXBMFYSA-N	348.399	1.533	30	1	EDEF	
C=C[C@]1(C)CC[C@]2(O)C3=C(C(=O)[C@H](O)[C@]2(O)C1)C(C)(C)CC[C@H]3O	2356735300	MVMWQCAWLKAOFA-WHRCIOHNSA-N	336.428	1.246	30	1	EDEF	
C/C1=C/[C@@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	238777933	LOILTCBRRAVDAF-CTTWEULISA-N	348.395	1.870	30	1	EDEF	
CC(C)(C)NC[C@H](O)c1ccc2c(c1)CO[B@@-](O)(c1ccccc1)O2	254124699	KLRDYKXMZDWDHI-PXNSSMCTSA-N	342.224	1.856	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/O)CC[C@]3(O)[C@H]1C5	253633521	HYVXNBHEYCFIRR-TZXNRVTRSA-N	342.395	1.563	30	1	EDEF	
CC(C)N(/C=N\c1ccn([C@H]2C[C@@H](F)[C@@H](CO)O2)c(=O)n1)C(C)C	169359663	GYFKTPHLEZJCMH-ARRWDLOHSA-N	340.399	1.640	30	1	EDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)/C=C/[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	202292767	DUQSSEQKLJQACA-OKCQBWCOSA-N	348.395	1.878	30	1	EDEF	biogenic
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2cccnc2)C1=O	1857606092	YZRWEXVUGCIGMS-SFHVURJKSA-N	334.335	1.603	30	1	EDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](O)CN)c21	14947105	KAJOBXDSMROSCM-UVIKPUKZSA-N	341.342	1.326	30	1	EDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@H](N)CO)c21	14947106	AEKRDXUBYIUNBW-UVIKPUKZSA-N	341.342	1.326	30	1	EDEF	
C=C(C)C(=O)O[C@H]1C/C(CO)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	101513949	AFQQBXILQNQSCA-WSFMCSFISA-N	348.395	1.832	30	1	EDEF	
O=C1Nn2c(nc3c(c2=O)CCC3)/C1=N/Nc1cccc(Cl)c1	100486879	CLBYWVGOVKLLAU-UNOMPAQXSA-N	329.747	1.285	30	3	EDEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@H](C)C(=O)O	66076637	SZCAUZYIIKXXKR-VEYCTXJESA-N	335.400	1.755	30	1	EDEF	
N#CCC(=O)N1CC(F)(F)[C@]12CCCN(c1ncnc3[nH]ccc13)C2	117627920	VUHWQBJVFDDFAF-OAHLLOKOSA-N	346.341	1.688	30	1	EDEF	
C[C@H]([C@H](NC(=O)CCCCCCS)C(=O)O)P(=O)(O)O	70647123	YIGALTSZMHJHLS-SCZZXKLOSA-N	327.339	1.002	30	1	EDEF	in-vitro
C=C1C[C@]23C[C@H]1C(=O)C[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238762956	JXPCWCQTRISROT-QCLVZFKSSA-N	346.379	1.315	30	1	EDEF	
COC(=O)[C@]1(c2c(OC)oc3cccc(O)c3c2=O)OC=C(C)C1=O	238742649	YASMNKRZQYEBRV-QGZVFWFLSA-N	346.291	1.379	30	1	EDEF	
COc1cc([C@H](C)C#Cc2cnc(N)nc2N)cc(OC)c1OC	14968135	SZUKDSREWMWEHD-SNVBAGLBSA-N	328.372	1.822	30	1	EDEF	
CC1=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@@]13CO[C@@]4(C)[C@@H](CC(=O)[C@H]41)[C@H](O)[C@@H]32	2356682497	VTUPQDUAXVHMGB-MDYIHFTBSA-N	330.380	1.082	30	1	EDEF	
CN1[C@H]([C@H]2CSC(=C3C=CC=CC3=O)N2)SC[C@]1(C)C(=O)O	2356704098	HIKAKPGMRFRQTC-RIEGTJTDSA-N	338.454	1.446	30	1	EDEF	
C=CCn1c(=O)c(NCc2cccc(OC)c2)c2n(c1=O)[C@@H](C)CN2	82210759	CYRMHBNYZJNVDI-LBPRGKRZSA-N	342.399	1.803	30	1	EDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)CN(C)C)[C@@H]2CO)cc1	95897708	GXBWYSDLQYMOLG-QWFCFKBJSA-N	339.439	1.435	30	1	EDEF	
C=C1C[C@@](Cn2cc(C)c(=O)[nH]c2=O)(c2ccc(Cl)cc2)OC1=O	24139	KARAYLKTZYZMLC-QGZVFWFLSA-N	346.770	1.897	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2C[C@H](O)C(=C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]12	1611416	KHSCYOFDKADJDJ-VCCANDMLSA-N	346.379	1.058	30	1	EDEF	
C[C@@H]1CCC(/C=N/c2ccccc2O)=C2NC=C(C(=O)O)C(=O)N21	100775087	FKOWDLXCFBWWBM-NCMFSIOGSA-N	327.340	1.889	30	1	EDEF	
CC(=O)O[C@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12	106935220	ISRXILAUXSHNIP-ASBCPZETSA-N	329.352	1.647	30	1	EDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@H](C)[C@H](C=O)[C@]21O	2356422520	OJTNMBLUYNJSQI-QINZKIHNSA-N	340.416	1.730	30	1	EDEF	
N#CCCCC#Cc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	45355862	IMYUPBNQTSXEDD-AWEZNQCLSA-N	349.346	1.133	30	1	EDEF	
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)[nH]c2cnc3[nH]ccc3c21	118034043	SKMXKXGFKLFDRV-MFKMUULPSA-N	338.371	1.529	30	1	EDEF	
CC(C)C[C@@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O	29475824	BYHAGGRGZOALGO-SDDRHHMPSA-N	330.450	1.159	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@H](O)[C@]2(C)[C@H]3CC[C@@](C)(O3)[C@@H]12	2356680300	CGEGGYOKRLPPEW-MWFYVCNCSA-N	348.395	1.520	30	1	EDEF	
C[C@@H]1C(=O)C2=C(C(=O)[C@]3(C)C=CC(C)(C)[C@H](O)CC[C@]3(C)[C@@H]2O)[C@H]1O	2356818114	DQPFXVZYBRHOPE-YCOUNHFISA-N	348.439	1.556	30	1	EDEF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1C[C@@H](OC)[C@@H]1O[C@@H]13	33903740	XHXKHSUJQVCHTA-NWVCDLTISA-N	331.368	1.436	30	1	EDEF	biogenic,in-vitro
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12CC[C@@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	238780628	JLJLRLWOEMWYQK-KVTGBRPYSA-N	348.395	1.251	30	1	EDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F	299831776	ROKKOEGCWJIYBM-AXFHLTTASA-N	329.297	1.826	30	1	EDEF	
N#Cc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1C(F)(F)F	586922092	JJRFYYRLCSVTIG-ZETCQYMHSA-N	334.194	1.631	30	1	EDEF	
CN1CC(O)=N/C1=N\C(=O)Nc1ccc2c(c1)N(C)C(=O)CS2	4034937	PVYHEHSLXRWOJB-UHFFFAOYSA-N	333.373	1.545	30	3	EDEF	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C=C(CO)[C@H](CC[C@@H]12)C3	1857546733	TUCIUEMZNGHIDX-OPBOGHROSA-N	334.456	1.780	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1F	2356289911	DDNJMMVESGHSML-HZPDHXFCSA-N	331.391	1.169	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	104365560	FCBQTMYJAQBXSK-NYKQURABSA-N	330.380	1.912	30	1	EDEF	in-man
O=C1c2ccccc2/C(=N/OCCN2CCOCC2)c2ccoc21	53313856	ZDIVBLAYANGOCG-MNDPQUGUSA-N	326.352	1.925	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1[C@H](O)[C@@H]1NC(=O)[C@@H](C)NC1=O	2356803268	WWTLLWSFFUIRKA-ONERCXAPSA-N	341.411	1.668	30	1	EDEF	
O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1ccccc1)C2)NO	72178021	CXWWNSSAYNBFQJ-VQHVLOKHSA-N	344.392	1.910	30	1	EDEF	
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCN(C)C)[C@H]3[C@H]3O[C@]132	82052977	GGYOTCZVVQRMSK-MSWMVIHXSA-N	336.476	1.663	30	1	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@]23CCCC[C@H]2[C@]1(C#N)C(=O)N3	195514841	UXSIPYYTPPHKCY-SFUIVIKGSA-N	331.379	1.891	30	1	EDEF	
COC1=CC(=O)C[C@H](C)[C@@]12Oc1c(O)c(OC)cc(OC)c1C2=O	238784221	FRHCWXDPVDMHJR-WNWIJWBNSA-N	334.324	1.863	30	1	EDEF	
COC1=C(C)C(=O)/C(=C(/N)CCc2ccc(O)cc2)C(=O)[C@@]1(C)O	238734477	GDGWAQASCRVSMR-SWNWVQGVSA-N	331.368	1.361	30	1	EDEF	
COc1cc(/C=N/n2cnc3[nH]ncc3c2=O)cc(OC)c1OC	96913387	SNPUXMFUPMTVFB-NGYBGAFCSA-N	329.316	1.028	30	1	EDEF	
COC(=O)[C@@]1(O)C(OC)=C(OC)C(=O)/C1=C(O)/C=C/c1ccccc1	14715909	MFADRUJZFWHVAZ-FQLSPZAOSA-N	346.335	1.503	30	1	EDEF	
CC(/C=N/N1C(=S)N[C@@H]2[C@H]1N(C)C(=O)N2C)=C\c1ccccc1	1857763162	BSKFGLGGXQBTRL-WGSQMYMVSA-N	329.429	1.915	30	1	EDEF	
C=C1OC(=O)c2c(O)cc(O)c(CN3C(=O)CC[C@@H]3C(C)=O)c2[C@@H]1C	2356324385	IDUXYDXYBIDYKD-PRHODGIISA-N	345.351	1.965	30	1	EDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)C([C@]3(C)OC=C(C(=O)O)C[C@@H]3O)=C[C@]21C	2356824424	GUUIDVPYVVFJMG-LWWIRIKLSA-N	348.395	1.727	30	1	EDEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(C(F)(F)F)cc21	84728556	NVJNBEIYUZUTDT-LZYBPNLTSA-N	337.348	1.420	30	1	EDEF	
COc1ccc(NC(=O)C2=C(SC)[C@H](C#N)C(=O)N=C2N)cc1	5838012	XQGUKKLAINSSOW-JTQLQIEISA-N	330.369	1.288	30	1	EDEF	
C=C(CCCC)CCCC(C)(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356416735	DIWAXMXFESMESC-ALYAQQCSSA-N	346.464	1.498	30	1	EDEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)N(C)Cc2ccccc2)O1	2356514970	UEPYOKQHKBLMFK-OTWHNJEPSA-N	344.455	1.509	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC=C2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	103138892	UJPKXOZQNNGBRA-NLZXPPLBSA-N	346.423	1.325	30	1	EDEF	
O=C(NO)N1CCN(C(=S)N/N=C/c2ccc(Cl)cc2)CC1	53298067	DNDQTUOXUXAVQL-OQLLNIDSSA-N	341.824	1.265	30	1	EDEF	
O=C(CC/C(=N\O)c1ccccn1)N[C@H](Cc1ccccc1)C(=O)O	27651410	BZWSSPWCZJICGA-GXPOEHQZSA-N	341.367	1.852	30	1	EDEF	
CCCCCCCCCS(=O)(=O)CC(=O)N[C@H]1CCOC1=O	71296680	YONURPJBTUSXKO-ZDUSSCGKSA-N	333.450	1.584	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	238763381	FCBQTMYJAQBXSK-YZVDRFENSA-N	330.380	1.912	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C=C[C@H]1O)[C@H]2[C@@H]3C(=O)O	238781498	NYKKBHKMCOFCSE-KDOUOODKSA-N	346.379	1.027	30	1	EDEF	
CC[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@@H]3[C@@H]12	2356420850	POKFFFWIOJPOJZ-SARYXWSOSA-N	334.368	1.527	30	1	EDEF	
CCO[C@@H]1[C@@]2(O)COC3=CC(=O)C=C[C@]31c1cc(O)c(O)cc1C2	2356365254	JAQOSWICSBKHMY-SQNIBIBYSA-N	330.336	1.081	30	1	EDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H](N2CCOCC2)[C@H]1O	29135592	IOIBZYVYMUNJAS-KBXCAEBGSA-N	343.379	1.190	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	2356493646	AFQQBXILQNQSCA-INJPQVFBSA-N	348.395	1.832	30	1	EDEF	
O=C(NO)[C@H]1CN(Cc2ccc(OCc3ccccc3)cc2)C(=O)N1	28226409	VKJGUUNWURODIB-MRXNPFEDSA-N	341.367	1.665	30	1	EDEF	
O=C(C[C@H](S)C(F)(F)F)N[C@H](Cc1ccc(O)cc1)C(=O)O	42919940	WNSYCMPKITTXAY-ZJUUUORDSA-N	337.319	1.755	30	1	EDEF	
C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)n2)cn1)C(C)(C)O	96933566	HDGKKBZLRCSIDP-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
CCS(=O)(=O)NCCCc1nc2cc(Cl)nc(C#N)c2[nH]1	586942256	IPQZJLJHRIKWHX-UHFFFAOYSA-N	327.797	1.355	30	1	EDEF	
COc1ccc([C@H](O)[C@H](C)c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587937197	OGMQUBHHCUMJHS-LKFCYVNXSA-N	334.339	1.942	30	1	EDEF	
CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CS)CC(C)C)C(C)(C)C	13911811	SPVUAASKZWLIQS-DGCLKSJQSA-N	330.494	1.815	30	1	EDEF	
NC1=C(NS(=O)(=O)c2cccs2)C(=O)c2ccccc2C1=O	169305424	NPCKKXBEDMGYHD-UHFFFAOYSA-N	334.378	1.276	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC=C2[C@@]12CO[C@@]3(O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	2356337048	UJPKXOZQNNGBRA-XWQUHTBVSA-N	346.423	1.325	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCCS2(=O)=O)[C@@H]1O	27558432	OYBRYXFAIMHMJB-GJZGRUSLSA-N	336.413	1.557	30	1	EDEF	
CO[C@@]12Oc3ccc(O)cc3[C@@]1(O)C(=O)C=C(c1ccccc1)C2=O	1772633683	QJHUHEOIVVQFOE-MOPGFXCFSA-N	338.315	1.550	30	1	EDEF	
N#Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(O)c3)C2=O)cc1	1857767678	RTHJVGUKMHSWDR-UHFFFAOYSA-N	349.302	1.636	30	1	EDEF	
CCCCCC=CC1=C(CO)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	2356417443	BAJVQMTZYHWAMD-RDHIYWLCSA-N	338.444	1.852	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1c(O)cccc1[C@H]3O	2356402932	VMJVMTNZBQFQTG-AQINMTONSA-N	348.351	1.562	30	1	EDEF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)C)C2	2356343890	WNGDKMLYWZSVCB-IPCTWKPDSA-N	344.363	1.877	30	1	EDEF	
COc1cccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1=O	27557099	DFMDEIUARAIBFL-CVEARBPZSA-N	326.352	1.850	30	1	EDEF	
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1	27520780	ALUHGPANWKZMAA-HNNXBMFYSA-N	332.381	1.308	30	1	EDEF	
C=C1[C@H](O)[C@@H]2O[C@]23[C@@H]1C[C@]12CC[C@H](C(C)C)[C@]1(C)[C@H](O)[C@H](O)[C@]32C	2356684166	MADWPRPBKSYFMB-YJIPUOKSSA-N	334.456	1.875	30	1	EDEF	
CC(=O)OC1=C[C@@]2(OC(C)=O)CC(C)(C)[C@H]1[C@H]1C(=O)C=CC(=O)[C@H]12	254143333	HGLNSMLFIIDKCZ-BVIKNXMNSA-N	332.352	1.735	30	1	EDEF	
C[C@H](NC(=O)[C@H](CS)[C@H](C)c1ccc2c(c1)OCO2)C(=O)O	13735689	YTRPXIHOSWEQIT-WCABBAIRSA-N	325.386	1.654	30	1	EDEF	
O=C(CS(=O)(=O)N1CC(c2ccc(-c3ccccc3)cc2)C1)NO	28970077	IEIPDFGOQQPNGP-UHFFFAOYSA-N	346.408	1.588	30	1	EDEF	
COc1ccc(OC)c(-c2nc3sccn3c2/C=N/N=C(N)N)c1	28474727	LQFZBXOYDQESOP-QGMBQPNBSA-N	344.400	1.687	30	1	EDEF	
C=C1[C@H](O)[C@]2(C[C@@H]3OC(=O)[C@]4(C)CCC[C@](C)(O)[C@@H]34)C[C@@H]1C=CC2=O	2356491165	DTCAYZSGTFVMFV-ZYLQOPMCSA-N	346.423	1.922	30	1	EDEF	
N#Cc1cnc2c(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)cnn2c1	653779506	DWMOKVFALZTBRM-DMGWXTGDSA-N	337.383	1.270	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	206300096	CCBNOSMFTUQQLZ-OGEQHFGCSA-N	348.395	1.138	30	1	EDEF	
CC(/C=C/C(=O)NO)=C\[C@@H](C)S(=O)(=O)c1nc(C)cc(C)n1	66258982	HUYQPEKUALVXKZ-CNBHAXKCSA-N	325.390	1.264	30	1	EDEF	
Cc1cccc(Oc2ccccc2S(=O)(=O)N[C@H](C=O)C(=O)O)c1	26668587	WGYHYVIRSOCLFV-CYBMUJFWSA-N	349.364	1.718	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	31794984	KHSCYOFDKADJDJ-FHULIHMCSA-N	346.379	1.058	30	1	EDEF	biogenic,in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)ON1C(=O)CCC1=O)O2	587391507	MSZSUVWLDKNTPP-KRWDZBQOSA-N	346.339	1.298	30	1	EDEF	
C[C@@H]1CC(=O)[C@@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	587261576	CLKHEANUDGHULQ-JIMOISOXSA-N	337.339	1.967	30	1	EDEF	
COC1=C(OC)[C@@]2(C=CC1=O)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963488981	HFGGYIQIKNBXOP-VOJFVSQTSA-N	345.351	1.138	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/N)CC[C@@]3(O)[C@H]1C5	5157766	XQQRNWNMEFUSMN-UTWDOOMRSA-N	341.411	1.047	30	1	EDEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@H]1CC(=O)N(C)[C@@H]12	1857605965	BZTKFESLTCAOFM-LYGIJJCQSA-N	345.395	1.317	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@@]12OC(=O)[C@@](C)([C@@H]1[C@H]3C(=O)O)[C@H]1O[C@@H]1[C@H]2O	100775014	GKOVHAGMHIIKFS-GPFKQISYSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
COCC/N=C(/N)Nc1nnc(-c2ccc(OC)c(OC)c2)s1	28008164	MXZYRYLJAFAGKJ-UHFFFAOYSA-N	337.405	1.595	30	1	EDEF	
Nc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1	72126277	JSTLRLWXMKZGIF-UHFFFAOYSA-N	329.345	1.440	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	71756437	BKBYHSYZKIAJDA-PAUSABPESA-N	348.395	1.251	30	1	EDEF	endogenous,in-man
Cc1c(C#N)c(O)nc(O)c1N=Nc1ccc(S(N)(=O)=O)cc1	254003335	WVIPTGNFFZTKHS-UHFFFAOYSA-N	333.329	1.736	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@H](O)C[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100782275	KGTGZKSZLCTQNX-JNUXSVLFSA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
COCCOCCOCC#Cc1cncc(OC[C@@H]2CCCN2C)c1	71294635	OCUOBLUHQVFJAC-SFHVURJKSA-N	348.443	1.586	30	1	EDEF	
CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)OC)C(C)(C)C	40864248	SSLGWMMLEYMVQE-DGCLKSJQSA-N	330.425	1.782	30	1	EDEF	
O=C1C=C[C@@]2(O)OC[C@@H]3C=C4O[C@@H]5OC6(CCCCC6)O[C@@H]5[C@H]4[C@@H]2[C@@H]13	103109779	GDCVGUSFNRPOAZ-SGRKQYAJSA-N	346.379	1.639	30	1	EDEF	
CCc1c(OC)cc2c(c1O)C(=O)C=C(OC)[C@@]21C[C@@H](O)C(=O)O1	103290887	UKDUEMGCYIGYBD-PIGZYNQJSA-N	334.324	1.193	30	1	EDEF	
NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccccc3/C=N/O)c2)cc1	72104861	TZYDEVIVBSTKBI-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C=C1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@@H](C)[C@H]1C)[C@@H]23	238760999	FLUOSFVUPTUYEX-PNCZCTRVSA-N	335.400	1.049	30	1	EDEF	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCO)c2nc1C#N	653714195	QBTCFTFJSUQRPL-UHFFFAOYSA-N	344.338	1.292	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)NCCO)c1	587908196	NPENMMXTPFGBMY-UHFFFAOYSA-N	330.771	1.866	30	1	EDEF	
N#Cc1nc2nc(COc3ccc([N+](=O)[O-])cc3C=O)[nH]c2nc1C#N	587269471	OIDVZECSWAPJBD-UHFFFAOYSA-N	349.266	1.396	30	1	EDEF	
Cc1nn(C)cc1[C@]1(CC#N)N[C@H](C(=O)O)Cc2cc(F)ccc21	962891317	DJOOTQKOCWNBJP-DOTOQJQBSA-N	328.347	1.624	30	1	EDEF	
CCN1CCN(C2=C(N(C)C(C)=O)C(=O)c3ccccc3C2=O)CC1	169302736	MHHFMIJWTILWAQ-UHFFFAOYSA-N	341.411	1.393	30	1	EDEF	
C=CCOc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1-n1ccnn1	1857585997	SVZUVLWFGGHKRJ-UHFFFAOYSA-N	339.311	1.693	30	1	EDEF	
CN(C)CC#Cc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1	1857649377	IXIDBGUSMRFEAI-UHFFFAOYSA-N	337.335	1.535	30	1	EDEF	
O=C(CCCCCN1C(=O)N[C@@]2(CCCc3ccccc32)C1=O)NO	1857748686	UHIDZSWWBSOOGQ-GOSISDBHSA-N	345.399	1.836	30	1	EDEF	
CO[C@@H]1C=C2CCN(C)[C@@H]3CC[C@]45C=CC(=O)C[C@]46[C@H]([C@@H]1O)[C@]23[C@H]65	2356451142	UMSAJQGSQLACPE-OWKOOASXSA-N	327.424	1.548	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](O)(C=O)[C@H](CCCCCCC)O2	2356497134	BENCPPAQDNCVGQ-NUTKFTJISA-N	339.388	1.208	30	1	EDEF	
CCCCCCCCNC(=O)C(F)(F)C(=O)N[C@H]1CCOC1=O	71316069	ISRXSAOKPSZAIS-NSHDSACASA-N	334.363	1.530	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@@H](O)[C@H]1[C@@H](O)[C@H]3[C@]64CC(=O)C5	2356754567	OAAYLXMGYIEWPR-PXUSDTHLSA-N	329.440	1.268	30	1	EDEF	
C#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)CO3)c1	149294773	DIRWESJSDUWFGE-HXUWFJFHSA-N	347.374	1.679	30	1	EDEF	
COc1c2c(cc3c1[C@]14CCN(C3)[C@H]1C[C@H](OC)[C@@H]1O[C@@H]14)OCO2	238742882	VXGWEUCZZKLWFB-NPWJWOJQSA-N	331.368	1.436	30	1	EDEF	
C=CCC[C@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC	169352901	GNLBJPVKQLHEKD-DOTOQJQBSA-N	328.453	1.125	30	1	EDEF	
CNc1nc(Nc2cc3c(cc2OC)C(=O)N(C)CC3)ncc1C#N	169704572	GALXBJVKBQJFTO-UHFFFAOYSA-N	338.371	1.770	30	1	EDEF	
CCOC(=O)Cc1ccc(C#C[C@H]2CN3CC[C@@H]2C[C@H]3CO)cc1	62133722	GVLSXTZYHBZMOD-QYZOEREBSA-N	327.424	1.846	30	1	EDEF	
C=C(C)[C@@H]1C[C@]23C(=O)[C@H](C(=O)C(C)C)C(=O)[C@]2(O)C(=O)C[C@H]3C1(C)C	2356504519	VAYRSYYWQRESEN-UTFLCITOSA-N	346.423	1.908	30	1	EDEF	
CC(=O)OC1=CC(=O)c2c(OC(C)=O)ccc(OC(C)=O)c2C1=O	14815399	MOZVYXCDJRKVLA-UHFFFAOYSA-N	332.264	1.363	30	1	EDEF	biogenic
C[C@@H](/N=C(\P(=O)(O)O)[PH](O)(O)O)c1cccc2ccccc12	169718956	XQJDAXJYPZTDBP-WMUVVQJISA-N	345.228	1.906	30	1	EDEF	
CO[C@@H]1C=C[C@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@]23C1)OCO5	155934171	VRSAGYCUMFTLNI-BPQTVZERSA-N	327.380	1.985	30	1	EDEF	
CCCC(=O)C=Cc1c(O)c(O)c2c(c1O)C(=O)C(=O)C(OC)=C2	2356342740	FVZOCXPLUSPLSC-UHFFFAOYSA-N	332.308	1.939	30	1	EDEF	
C[C@@H](NC(=O)c1ccc(C#Cc2cc(F)ccn2)cn1)C(C)(C)O	96933568	RNLWFUDEBUPLRM-GFCCVEGCSA-N	327.359	1.905	30	1	EDEF	
N#CCn1cc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cn1	203849947	HRFBKUPXYJZSOP-UHFFFAOYSA-N	345.366	1.399	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@@H]4C(=O)[C@@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	169684356	PJPCXOXBOKWIJL-LCFQGBBRSA-N	347.455	1.802	30	1	EDEF	
O=C1C=Cc2c/c(=C3\N=C4c5ccccc5CC[C@@H]4S3)c(=O)oc2=C1	169686944	OJTWETMDENHBJI-STZPCZCHSA-N	347.395	1.633	30	1	EDEF	
CC1=NC=C(CO)/C(=C/NNc2ccc(C(F)(F)F)cn2)C1=O	100535156	WJCWQFYLEDIERH-WDZFZDKYSA-N	326.278	1.821	30	3	EDEF	
CNC(=O)OCC1=C(COC(=O)NC)C(=O)c2ccccc2C1=O	5495959	PICKQUGYTONUCZ-UHFFFAOYSA-N	332.312	1.074	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	13326403	MSTZNVVCBOEAGA-FMPTWSOUSA-N	344.363	1.266	30	1	EDEF	in-man
CC#CC#C/C=C1\O[C@]2(CCCCO2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	169650932	ZUVKMJVHYBUAHI-YVCHRHLWSA-N	332.352	1.687	30	1	EDEF	
CCCS(=O)(=O)[C@@]12O[C@@H]1C(=O)c1c(OC)ccc(OC)c1C2=O	1857613993	AGEOFECPAUHGIW-HUUCEWRRSA-N	340.353	1.003	30	1	EDEF	
CCCC[C@H](O)C#C[C@H](O)[C@H](O)[C@@H](O)CCCCCCCC(=O)O	2356387022	DTCUTCQYZMBUDK-NBOOPKSLSA-N	344.448	1.439	30	1	EDEF	
CONC(=N)Nc1ccc2c(c1)Cc1cc(/N=C(\N)NOC)ccc1-2	28473939	PCPQAWXXXAHYKI-UHFFFAOYSA-N	340.387	1.853	30	1	EDEF	
NC(=O)OCc1c2c(n3c1CCC3)C(=O)C=C(N1CCCC1)C2=O	27549094	HVQGQTYXFMDABQ-UHFFFAOYSA-N	329.356	1.388	30	1	EDEF	
N#CC1(C#N)[C@@H](c2ccccc2)N[C@@]23CCCC[C@H]2[C@@]1(C#N)C(=O)N3	102978746	UXSIPYYTPPHKCY-QGWWYQLQSA-N	331.379	1.891	30	1	EDEF	
CCCn1c(=O)c2nc([C@@H]3C[C@H]4C[C@@H]3[C@H]3O[C@H]43)[nH]c2n(CCC)c1=O	100793182	OQCJPFYWFGUHIN-XBNNWQEZSA-N	344.415	1.597	30	1	EDEF	
N#Cc1ccc([C@@]23OCCN2CCn2c3c3ccccc3[n+]2[O-])cc1	61947783	GSEIIUKWEHSUKU-IBGZPJMESA-N	332.363	1.693	30	3	EDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)o1)C(C)C	40936183	NMCYCUZKFGJWIM-WFASDCNBSA-N	336.388	1.576	30	1	EDEF	
N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(N)cc1	82064612	IGGRDBAACKPXKV-INIZCTEOSA-N	328.416	1.977	30	1	EDEF	
CC(C)C1CC(CO)(CNc2nc(N)nc(Cl)c2/C=N\O)C1	17258591	NAKRZPMOOYHCAO-DVZOWYKESA-N	327.816	1.977	30	1	EDEF	
O=C(NCc1ccc(F)cc1)[C@H]1C(=O)N(O)C(=O)c2ccc(F)cc21	169349226	MIULFLCLXWKSRI-AWEZNQCLSA-N	346.289	1.736	30	1	EDEF	
N#Cc1ccc(-c2nnn(CC#CI)n2)cc1	3596914	MAKVGUQZJPQEAR-UHFFFAOYSA-N	335.108	1.608	30	1	EDEF	
CN(C)CCCNC(=O)C1=CC2=C(CO1)C(=O)c1ccccc1C2=O	29345782	OZYOMAMJTUTIHO-UHFFFAOYSA-N	340.379	1.344	30	1	EDEF	
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@]2(O)[C@@H](O)C[C@@]23C[C@H](CO)[C@@H](CC[C@@H]12)C3	2356523950	KWNGMNJFOYIPHB-BZTAKYQYSA-N	336.472	1.860	30	1	EDEF	
N#Cc1c(-c2ccc(F)cc2)[nH]c(NCCN2CCOCC2)nc1=O	27730757	XEWLVCBOTYRGAR-UHFFFAOYSA-N	343.362	1.192	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@@H](O)[C@H]3[C@]64CC(=O)C5	2356754569	OAAYLXMGYIEWPR-YITXTXGPSA-N	329.440	1.268	30	1	EDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/O)CC[C@]3(O)[C@H]1C5	169311274	HYVXNBHEYCFIRR-BEZKYNHQSA-N	342.395	1.563	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100583892	JLJLRLWOEMWYQK-ZMNHPKSASA-N	348.395	1.251	30	1	EDEF	in-man
C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)c2cc(C)n(C)n2)cc1	61926753	WVTIWNLMWUKRNY-IBGZPJMESA-N	336.395	1.953	30	3	EDEF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccc(C#N)cc2[nH]1	586939675	RAEYZQLPVKUNLJ-SECBINFHSA-N	330.373	1.208	30	1	EDEF	
C=C1OC(=O)C2=C1O[C@@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@@H]1C	33894987	VSUPSZGXABDKGD-JHQAJXBLSA-N	334.368	1.217	30	1	EDEF	in-vitro
N#CCNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1	82064561	RZWUHAAMRIFBMR-INIZCTEOSA-N	325.343	1.807	30	1	EDEF	
C=C(C)C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H](O)[C@]2(C)[C@@H]1[C@]1(C)CC[C@H]2O1	238755939	CGEGGYOKRLPPEW-TZFBGNBJSA-N	348.395	1.520	30	1	EDEF	
CNc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880467	NAUXOOHICYQMFG-UHFFFAOYSA-N	349.221	2.536	30	1	EDEF	
NS(=O)(=O)c1ccc(N/N=C/c2coc3ccccc3c2=O)cc1	1772624048	NPYOFMOQFKJUHH-GIJQJNRQSA-N	343.364	1.886	30	1	EDEF	
CCCCCCCCNCC(F)(P(=O)(O)O)P(=O)(O)O	1857569498	ORKXJWRZJCHYDN-UHFFFAOYSA-N	335.249	1.915	30	1	EDEF	
C#CCNC(=O)C[C@@H]1C(=O)N2CCCC3=C2[C@@]1(C(=O)OCC)CCC3	201483194	DNSYREUNJJQCHV-AUUYWEPGSA-N	344.411	1.366	30	3	EDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)ccc1=O	12425	RIBYSHCVSQIIJE-HZPDHXFCSA-N	327.340	1.304	30	1	EDEF	investigational
CCC/C(=N/CC(=O)O)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O	4727839	DYAIATPNXTYADT-ZLYHGVDXSA-N	325.361	1.912	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(=O)[C@@H](C(N)=O)C[C@]35C)[C@@H]1CC[C@@H]2O	6500194	PJPCXOXBOKWIJL-MYEUUEEMSA-N	347.455	1.802	30	1	EDEF	
NC1=Nn2c(nc3c(c2=O)CCCC3)/C1=N/Nc1ccc(Cl)cc1	100490846	AFKMZIAZMGITQZ-FYJGNVAPSA-N	342.790	1.726	30	3	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	62235266	JLJLRLWOEMWYQK-UCRNTKOCSA-N	348.395	1.251	30	1	EDEF	in-man
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	71757823	IGZIQAJJXGRAJF-XNXOFHCYSA-N	348.395	1.107	30	1	EDEF	
CC(C)N(/C=N\c1ccn([C@@H]2C[C@H](F)[C@@H](CO)O2)c(=O)n1)C(C)C	169359664	GYFKTPHLEZJCMH-XRVZJDSGSA-N	340.399	1.640	30	1	EDEF	
CN(C)c1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1	3649570	OATPQCWUXQAHDC-UHFFFAOYSA-N	325.372	1.623	30	1	EDEF	
C[C@@]1(C=O)[C@H]2CC=C3C[C@@H](C(O)(CO)CO)CC[C@H]3[C@H]2CC[C@H]1O	2356678566	LBIMNJHMFABCIU-PYTCMNEWSA-N	338.444	1.041	30	1	EDEF	
CC[C@@H]1CC(=O)[C@@H]2[C@H](O)C(C)=CC[C@H]2[C@@]1(C)C(=O)C1=C(O)NCC1=O	2356715764	QLBLRBBMTXOYJH-HWBMNZNSSA-N	347.411	1.446	30	1	EDEF	
N#Cc1cccc(-c2cnc(N3CCO[C@H]4CN(C#N)C[C@H]43)cn2)c1	1857581755	NWCWRARNKKKCAP-SJORKVTESA-N	332.367	1.386	30	1	EDEF	
O=C(NO)[C@@H]1CCS(=O)(=O)N1Cc1ccc(-c2ccccc2)cc1	3817873	CMALBPMZEURNBK-INIZCTEOSA-N	346.408	1.763	30	1	EDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	15054371	FURNAFANILBDGW-ZZGLYJMHSA-N	348.395	1.448	30	1	EDEF	biogenic
C[C@@](CCc1ncc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O	84618987	LXYJFJWCJCACOJ-MRXNPFEDSA-N	349.412	1.385	30	1	EDEF	
NS(=O)(=O)c1cccc2[nH]c(C=NOCc3ccccc3)nc12	587189924	FHJJUCUKKWWFJV-UHFFFAOYSA-N	330.369	1.761	30	1	EDEF	
COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N	3641214	ZXBPOEANGCIFEL-UHFFFAOYSA-N	340.383	1.847	30	1	EDEF	
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	73296810	ULDAPNVYSDTSFM-DRRXZNNHSA-N	334.453	1.334	30	1	EDEF	
Cc1ncnc(N2CCN(C3CC3)CC2)c1C#Cc1ccc(N)nc1	149220341	XZOWNDNQXMUCOC-UHFFFAOYSA-N	334.427	1.446	30	1	EDEF	
C=C1OC(=O)C2=C1O[C@H]1[C@H](O)[C@@]3(O)CCCC[C@H]3[C@@](C)(C2=O)[C@H]1C	238747835	VSUPSZGXABDKGD-WFSIWNGUSA-N	334.368	1.217	30	1	EDEF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2nc(C#N)c(C#N)nc2[nH]1	586961418	IXVGVEPCDATVOK-YFKPBYRVSA-N	339.344	1.027	30	1	EDEF	
Cn1cc(C2=C(c3ccc(S(N)(=O)=O)cc3)OC(C)(C)C2=O)cn1	13559393	XGCYTUGWLKNUHM-UHFFFAOYSA-N	347.396	1.314	30	1	EDEF	
O=C(O)C1=CN(C2CC2)[C@H]2C(=CC(F)=C(Cn3ccnc3)[C@H]2F)C1=O	53006979	RXYNPTWWANKDFR-CABCVRRESA-N	347.321	1.769	30	1	EDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1cc(F)c(F)cc1F	27305789	UBMDYWCFMDRYLL-UHFFFAOYSA-N	347.341	1.641	30	1	EDEF	
CNC(=O)[C@H](NC(=O)[C@H](CC(C)C)[C@@H](C)C(=O)NO)C(C)(C)C	26376673	WWNOVCQMRIZSRV-UTUOFQBUSA-N	329.441	1.067	30	1	EDEF	
CNS(=O)(=O)c1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)n(C)c1	586946729	DZOWUMYMZKIYOZ-UHFFFAOYSA-N	340.368	1.220	30	1	EDEF	
COC1=CC=C/C(=C\NN(C)C2=NS(=O)(=O)c3ccccc32)C1=O	12475161	KHZLAFPEBDEDIM-ZHACJKMWSA-N	345.380	1.125	30	3	EDEF	
C=C1C(=O)[C@@]23[C@H]4C[C@H]5[C@]6([C@@H](OC[C@]5(C)CC[C@H]6O)O4)[C@H]2CC[C@@H]1[C@H]3O	103585513	MOBGVVQDJSDAER-IACLXINQSA-N	346.423	1.421	30	1	EDEF	biogenic,in-vitro
CC(=O)O[C@]12C[C@H]3C[C@H](C[C@@](NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2	103258427	WBNMIQDSUPJJAH-MGGVOPSTSA-N	345.443	1.745	30	1	EDEF	
O=C(O)COc1ccc(/C=C/C2=N/C(=C3\C=CC=CC3=O)NN2)cc1	104013509	PTHGFITZGWJFBX-YWAYREADSA-N	337.335	1.576	30	3	EDEF	
N#Cc1cccc(C(=O)NCN2CCC(c3cccc[n+]3[O-])CC2)c1	38149986	MCZLHNBAUWKVFY-UHFFFAOYSA-N	336.395	1.759	30	1	EDEF	
C=C(C)C(=O)O[C@H]1[C@H](O)C=C(C)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@]21C	238754638	NEYGFWUTJVPSMU-FTBHAFSKSA-N	348.395	1.280	30	1	EDEF	
N#C[C@@H]1CNC(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587594982	MBNDSBDRIZBGJO-RHXQLXPWSA-N	336.303	1.362	30	1	EDEF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)C1=C(OC)OC=C(C)C2=O	13379219	OXAJFKDURZRJOW-KRWDZBQOSA-N	346.291	1.240	30	1	EDEF	biogenic
COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(CCC#N)CC[C@@]341	169335602	OPUAFQAHKSCSTM-IHFNSMRLSA-N	338.407	1.785	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@]2(O)[C@@H](O)C(C)(C)[C@@H](O)C[C@H]12)[C@@H]3O	59779158	RPVINCFOPQZXJM-UIVPEWPISA-N	334.456	1.779	30	1	EDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](CC(C)=O)CC3	15204296	GSFZJZIJMJCRDN-QMMMGPOBSA-N	332.308	1.680	30	1	EDEF	biogenic
OC[C@](O)(C#Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	14829680	LGCFSSZSOXPIJR-IBGZPJMESA-N	340.331	1.462	30	1	EDEF	biogenic
C=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32	40916331	WOURMHFKVOXOOP-MWBSSGTNSA-N	336.391	1.554	30	1	EDEF	
C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)C=CC(=O)Cc2cc(O)cc(O)c2C(=O)O1	299806172	PDABOOGSLAXXJV-KHTZZEJVSA-N	348.351	1.233	30	1	EDEF	
CCc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2	13470432	ZACVTRDAXISFKM-UHFFFAOYSA-N	344.396	1.665	30	1	EDEF	
C=CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1OC	2356293869	LOHVBTVXZXUBIM-GDBMZVCRSA-N	331.416	1.249	30	1	EDEF	
C=C1C[C@H](C(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@H]12	2356729356	AVPOASDFFDXLQS-NLEPDTAZSA-N	344.407	1.723	30	1	EDEF	
NC(=O)c1cc[n+](Cc2ccc(C[n+]3ccc(/C=N/O)cc3)cc2)cc1	72105110	MPXLKZZXINJPHO-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](C=C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	71316234	RSPLQGCXWSTZQC-YNDYFHGHSA-N	332.440	1.844	30	1	EDEF	
NC(N)=NC(=O)c1ncc(-c2cccc(-c3ccsc3)c2)nc1N	40879394	SJLBTVPFEBWSGX-UHFFFAOYSA-N	338.396	1.868	30	1	EDEF	
C=CCN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	40394551	UHTVVDCKOSRQTI-LIHGBGNGSA-N	338.407	1.148	30	1	EDEF	
COc1ccc(-c2cc(OCC(=O)NO)c3ncnc(C)c3c2)cn1	1857570037	RYNHSBLKUCGSBK-UHFFFAOYSA-N	340.339	1.893	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@@H]2[C@H]3C(=O)O	100775009	GKOVHAGMHIIKFS-MMKOXHNPSA-N	346.379	1.123	30	1	EDEF	endogenous,in-man
C[C@H]1C[C@@H](C)C(=O)CC[C@H]2[C@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@@H]3C)C1=O	2356473370	CQUSWWXXDXWZBS-ZFKAGRANSA-N	348.395	1.546	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)C=C(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	2356534535	LXINRHXYVUTAMQ-WCXIOVBPSA-N	346.379	1.798	30	1	EDEF	
CC(=N)[C@@H](C#N)C(=O)CSc1nnc(Cc2ccccc2F)n1N	6498321	SADVTHZVOJPMTK-LLVKDONJSA-N	346.391	1.562	30	1	EDEF	
Cc1nn2c(N)nc(Sc3cccc(C(=O)O)c3)nc2c1C#N	27895011	WLASVIRAXXKTQJ-UHFFFAOYSA-N	326.341	1.736	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)C=CC(C)(C)[C@H]2C=O)[C@H]1O	2356765207	BMFZOUZYNDWIHO-SJRHDAQGSA-N	344.407	1.843	30	1	EDEF	
O=C(NO)[C@@H]1CCCN1S(=O)(=O)CCc1ccc(Cl)s1	96270325	YJKZJSXUMXIJNB-VIFPVBQESA-N	338.838	1.244	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898209	NUSFKYNBTAYYBW-DAYGRLMNSA-N	336.347	1.908	30	1	EDEF	
CC(C)(C)NC[C@H](O)c1ccc2c(c1)CO[B@-](O)(c1ccccc1)O2	254124696	KLRDYKXMZDWDHI-FXAWDEMLSA-N	342.224	1.856	30	1	EDEF	
C/C(=N\NC(=S)NNC(=S)Nc1ccccn1)c1ccccn1	13650686	UPIRIEKBQVFKPR-VCHYOVAHSA-N	345.457	1.566	30	1	EDEF	
N#C[C@H](/N=N/c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	169729583	MUVZUJCCIZMMNS-YISVQYQQSA-N	343.368	1.949	30	1	EDEF	
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@@H]2C(C)=CC[C@@H](O)[C@@]2(C)C[C@H]1OC(C)=O	2356429767	HQDWHPAIBWZEEH-LKPWOTGASA-N	338.400	1.362	30	1	EDEF	
C[C@H](CS)C(=O)N1C[C@@H]([S@](=O)c2ccccc2)C[C@H]1C(=O)O	40640881	BIGCUYGNFKDTJS-YIYCPKNESA-N	341.454	1.414	30	1	EDEF	
CC(=O)OCc1[nH]c2c(c1COC(C)=O)C(=O)C(C)=C(N1CC1)C2=O	13558560	NSMPFJWHTKNYRS-UHFFFAOYSA-N	346.339	1.110	30	1	EDEF	
CN(CCc1ccc(-c2ccccc2)cc1)S(=O)(=O)CC(=O)NO	3820486	GZIZNKPMCZYCDA-UHFFFAOYSA-N	348.424	1.663	30	1	EDEF	
CCCCC#Cc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1	139202111	SRPWAHINDKLPAE-UHFFFAOYSA-O	348.252	1.197	30	1	EDEF	in-vitro
C=C(CCC(=O)O)/N=C/c1c(COP(=O)(O)O)cnc(C)c1O	584904782	HRCALJQKZAULQS-MKMNVTDBSA-N	344.260	1.502	30	1	EDEF	in-vitro
CSCC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)n1	13600786	VXHFIHSTKWXQLL-UHFFFAOYSA-N	336.446	1.089	30	1	EDEF	
CN1CCc2c(sc3c2C2=N/C(=C4/C=CC=CC4=O)NN2C=N3)C1	100457167	GGIRLSDHQYFDOB-XNTDXEJSSA-N	337.408	1.883	30	3	EDEF	
COc1ccc(CNC(=O)[C@@H]2C(=O)N(O)C(=O)c3ccccc32)cc1	103138342	UIRVHLAKFHXRLY-OAHLLOKOSA-N	340.335	1.467	30	1	EDEF	
CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)OC(C)(C)C)[C@H]12	106935217	ISRXILAUXSHNIP-GYPKSIOISA-N	329.352	1.647	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(C3CC3)[C@@H]2[C@H]1F	28868138	HKRZQHGPIIHIJN-GJZGRUSLSA-N	338.354	1.872	30	1	EDEF	
CO[C@@H]1C=C[C@]23O[C@H]2CN2CCCc4cc5c(cc4[C@]23C1)OCO5	14692286	VRSAGYCUMFTLNI-RPTUDFQQSA-N	327.380	1.985	30	1	EDEF	biogenic
NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)cc1	72105015	CPBHIBFHAIJHAD-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
O=C(/C=C/c1ccc(-c2cc(CN3CCOCC3)on2)cc1)NO	40892968	HMZAFAMGNRZJEH-ZZXKWVIFSA-N	329.356	1.692	30	1	EDEF	
N#C[C@H]1[C@@H](O)CCC[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221185974	FKJBQRCKTBINOO-YUELXQCFSA-N	325.372	1.951	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C[C@H](O)[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	257796251	ZRNQDBNUGCCKBO-MKUKPUPGSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
C#C/C=C/[C@H](O)CCC/C=C\C#CC#CCCCC#CC#C[C@H](O)CO	14770721	MCGQEEDLOVPSRE-MXCMVGFLSA-N	348.442	1.800	30	1	EDEF	
N#CCC(=O)N1CC(F)(F)[C@]12CCN(c1ncnc3[nH]ccc13)C2	167927823	PQJZDRGCMDQMMR-CQSZACIVSA-N	332.314	1.298	30	1	EDEF	
COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(C#N)c2)C1	61927476	CNRXMIKIMNZUCR-SFHVURJKSA-N	329.400	1.563	30	3	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356486181	IIACBSOUZZZZAE-BUERYXRCSA-N	348.395	1.432	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C/[C@@H]3OC(=O)[C@@]1(C)[C@H]32	138730370	YEIAHHGCPUIGOQ-GHICPEJNSA-N	346.379	1.790	30	1	EDEF	
CCO[C@H]1O[C@H]2C3=C(C[C@@]4(C)[C@@H](O)CC[C@H]1[C@@H]24)C(=O)C(OC)=CC3=O	238767374	VNWSJIADLPVAIE-NEMOSHCZSA-N	348.395	1.524	30	1	EDEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C3CCCN3C=C2C1=O	13656285	XJUOUNHICMQCLR-SFHVURJKSA-N	345.351	1.197	30	3	EDEF	
C=C(C)C(=O)O[C@@H]1CC(CO)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	254156399	PFYGZFNFCAIMPK-YYIAUSFCSA-N	348.395	1.592	30	1	EDEF	
CCCOc1ccc([C@@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1	71928382	VRMZDDWFPCAQPT-DJIMGWMZSA-N	338.367	1.664	30	1	EDEF	
COc1c(O)c(C)c(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@@]12C	2356509282	KGAGLTSPYLYTGL-KRWDZBQOSA-N	332.308	1.933	30	1	EDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@H](OCC)O[C@H](O)[C@@]3(C)C[C@@H]12	2356760763	LSNHFIKGAAQIAY-VYPHNAEISA-N	326.389	1.209	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](C=CC1=O)[C@H]4O	2356825330	HCCZDBLWIXYZAQ-IBJFBRFESA-N	346.379	1.466	30	1	EDEF	
C[C@H]1Cn2cc(C(N)=O)nc2-c2cc(C#CC(C)(C)O)ccc2O1	219468179	FCLUEVDLZSWFCZ-NSHDSACASA-N	325.368	1.552	30	1	EDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@H](O1)[C@H](O)[C@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@]21C	40496366	WGQMXVWHEDCVKS-HRDMCWTESA-N	340.460	1.236	30	1	EDEF	
CCCCCCCCOC(=O)[C@H](O)Cn1cnc2c(N)ncnc21	43307733	ALEWWFFDVCXRTR-GFCCVEGCSA-N	335.408	1.673	30	1	EDEF	
CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@@]23O[C@H]3[C@@H]1O	96086309	BAJVQMTZYHWAMD-UDIPEWIUSA-N	338.444	1.852	30	1	EDEF	
C#Cc1ccc2c(c1)[C@]1(N=C(N)N(C)C1=O)C1(CCC(OC)CC1)C2	201258536	PJQDCZWRRAXUDS-RGKRWLCDSA-N	337.423	1.781	30	1	EDEF	
COc1ccc(/C=C/C=N/N2C(=S)N[C@@H]3[C@@H]2N(C)C(=O)N3C)cc1	1857647221	UZJFISCKTXHADG-CZUGPSBZSA-N	345.428	1.534	30	1	EDEF	
CCC(=O)N1CCN(CC/N=C/C2=C(O)CC(C)(C)CC2=O)CC1	3682094	GDXFUVLRYKRSIQ-CPNJWEJPSA-N	335.448	1.813	30	1	EDEF	
COCC(=O)N1CCC2(CC1)CN(C(=O)Nc1cccc(C#N)c1)C2	4238018	UCCLNXCOPJJQEH-UHFFFAOYSA-N	342.399	1.661	30	1	EDEF	
CCCCCCCCCCCCOC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	1772647555	TVGHHSJVOULIEK-UYTYNIKBSA-N	348.480	1.724	30	1	EDEF	
O=C(NO)[C@@H]1c2ccc(O)cc2CCN1S(=O)(=O)c1ccccc1	13588255	NOENPCOHNDAVLW-HNNXBMFYSA-N	348.380	1.186	30	1	EDEF	
C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC(C)(C)O)cc2)c1C	1857580582	LNCGLVLNVNZMKZ-WSDLNYQXSA-N	338.415	1.510	30	1	EDEF	
CN(C)c1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1	4239021	UAQPPFXVNWLOPA-UHFFFAOYSA-N	345.366	1.705	30	1	EDEF	
Cc1cc(C)n2nc(/C(O)=N/S(=O)(=O)c3ccccc3F)nc2n1	48587498	WJZPKBYVMJVMHM-UHFFFAOYSA-N	349.347	1.574	30	1	EDEF	
COc1cc2c(cc1O)[C@]13C[C@@H](OC)C=C[C@]14O[C@@H]4CN3CCC2	238737364	FVUHYPPMCFHNQC-JGNHQEBTSA-N	329.396	1.970	30	1	EDEF	
C[C@](CCc1cnn(-c2ccccc2)c1)(C(=O)NO)S(C)(=O)=O	95555361	KJIYXYMJPYCDNR-HNNXBMFYSA-N	337.401	1.114	30	1	EDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC(CN3CCCC3)=CC1=O)O2	587392460	AGDRNRSITRVZKA-LJQANCHMSA-N	342.395	1.860	30	1	EDEF	
Cc1ccnc2[nH]c(CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc12	586928933	MQKZWFPXMVESAF-UHFFFAOYSA-N	341.396	1.959	30	1	EDEF	
CO[C@@H]1C=C2CCN(C)[C@@H]3CC[C@]45C=CC(=O)C[C@]46[C@H]([C@@H]1O)[C@@]23[C@H]65	2356451143	UMSAJQGSQLACPE-QXKDGONPSA-N	327.424	1.548	30	1	EDEF	
O=C1c2[nH]cc3c2C2=C4[C@@H]1N[C@H]1C[C@@]45C[C@@H](C(=O)C=C5S1)N2CC3	2356463243	UBEQPUYRUIBERL-MPZCZSCFSA-N	337.404	1.440	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C[C@H](O)C[C@H]12	2356493900	KBCXXLJWQCONND-KFALESQYSA-N	334.368	1.132	30	1	EDEF	
C#CC=C[C@@H](O)CCCC=CC#CC#CCCCC#CC#C[C@H](O)CO	2356751755	MCGQEEDLOVPSRE-PKTZIBPZSA-N	348.442	1.800	30	1	EDEF	
COC1=C(Br)[C@@H]2O[C@@]2(CC(N)=O)C=C1Br	2356802879	WMVNVZRAZRSMDQ-DTWKUNHWSA-N	338.983	1.545	30	1	EDEF	
CO/N=C(/c1cccnc1)[C@H](O)CN1CCN(c2ccccn2)CC1	38147618	KXKSRDIYSMBYRH-JIQGDJCJSA-N	341.415	1.010	30	1	EDEF	
CNC(=S)N/N=C1\C(=O)N(C)c2ccc(OC(F)(F)F)cc21	40402455	RZGZFHKSZPJINY-MFOYZWKCSA-N	332.307	1.360	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(=O)OC)ncc3[nH]2)C1=O	587038176	DMVGIWZPAMUCCV-NSHDSACASA-N	346.368	1.537	30	1	EDEF	
CC(=O)Nc1cc(NC(C)=O)c2c(c1)[C@@](CC#N)(OC(C)=O)C(=O)N2	1772637044	RMLLBRMRRXMZFW-MRXNPFEDSA-N	344.327	1.228	30	1	EDEF	
NC(N)=Nc1nc(-c2cccc(CNC(=O)c3ccco3)n2)cs1	13600808	JKBVRVWZSNJEHJ-UHFFFAOYSA-N	342.384	1.633	30	1	EDEF	
COc1cc(C)c2ccc(O)c(C(=O)O[C@@H]3C(=O)C=C[C@H]3O)c2c1	26148735	YIFMEQSZALFDFI-PBHICJAKSA-N	328.320	1.888	30	1	EDEF	
C=CCN1N=C(c2ccc3c(c2)N(S(C)(=O)=O)CCO3)CCC1=O	27299686	NACQXUMMMCZEOV-UHFFFAOYSA-N	349.412	1.358	30	1	EDEF	
O=C(NO)[C@H](Cc1ccc(F)cc1)C(=O)NCc1ccc(F)cc1	95578516	RDXBTUMSUACFNS-OAHLLOKOSA-N	334.322	1.945	30	1	EDEF	
CCOc1cc(C2(C#N)CCN(CC(=O)NO)CC2)ccc1OC	13588521	RSLMMIUFYJQNAI-UHFFFAOYSA-N	333.388	1.456	30	1	EDEF	
CC1=C(CCC(=O)N2CCN(C)CC2)C(=O)c2ccccc2C1=O	13861884	YATACEGRGLMIPR-UHFFFAOYSA-N	326.396	1.936	30	1	EDEF	
COc1ccc(N[C@@H]2CN[C@H](C(=O)N3CCC[C@H]3C#N)C2)cc1OC	28521445	FETBAUCQXCPADP-KKUMJFAQSA-N	344.415	1.361	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@H]1CC[C@H]2[C@@]12CO[C@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O	238738855	VPZCKRKZFRCZMX-ITONSDIRSA-N	348.439	1.405	30	1	EDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	238764961	JLJLRLWOEMWYQK-WWSAFQOPSA-N	348.395	1.251	30	1	EDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@]3(C)CO3)=CC[C@@H]12	2356700909	LOUNGXZNOZNTTI-FCEWJHQRSA-N	348.395	1.835	30	1	EDEF	
CC(C)(SCc1ccncc1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28563089	WKIVVGMCEPTKRP-MELADBBJSA-N	336.436	1.883	30	1	EDEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)CN(C)C)[C@H]2CO)cc1	95897702	GXBWYSDLQYMOLG-WSTZPKSXSA-N	339.439	1.435	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12C[C@H](O)C[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104374316	BKBYHSYZKIAJDA-DRVUCALVSA-N	348.395	1.251	30	1	EDEF	in-man
CC(=O)O[C@]1(C)CC(=CC[C@@H](CC(N)=O)CC(=O)O)C(=O)[C@H](C)C1	2356816546	DCIXRLTYLPJTCN-MOCULFSLSA-N	339.388	1.590	30	1	EDEF	
Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1	8636089	MFZJEGRTMHSKNK-ZIAGYGMSSA-N	346.387	1.043	30	1	EDEF	biogenic
O=C(O)C1=C/C(=C\C=N/CCc2ccc(O)c(O)c2)C[C@@H](C(=O)O)N1	95536657	PDKFHZWVCCZUIF-LEZIDFNZSA-N	346.339	1.053	30	1	EDEF	
COc1ccc(C#Cc2ccccc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857637390	PZUGVEQLJHVBNP-WTGUMLROSA-N	340.375	1.249	30	1	EDEF	
COC[C@@H]1OC(=O)C[C@@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]21C	2356719565	BMUNRNSPTWTXMH-TWIVABFGSA-N	348.395	1.200	30	1	EDEF	
O=C1N[C@H](C(=O)N2CCC[C@H]2C(=O)O)CCCCCC[C@@H]1CS	27302621	KVNNHDNMBPNJRB-AGIUHOORSA-N	342.461	1.447	30	1	EDEF	
O=C(CCCSc1nc(CCc2ccccc2)cc(=O)[nH]1)NO	35050447	XEAPOFNXOHZEMR-UHFFFAOYSA-N	333.413	1.933	30	1	EDEF	
CCOC(=O)/C(C(=O)c1ccccc1)=C1\N[C@H](C(=O)OCC)CS1	5811556	YARAJXIRAVZFFH-PRSJPOKTSA-N	349.408	1.912	30	1	EDEF	
C[C@H](O)[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586980	SJSDDIGSEDRGPE-NHYWBVRUSA-N	337.441	1.130	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@@H]23	52996711	NAYQCDKLRTWKAJ-FVLGBLRTSA-N	336.363	1.159	30	1	EDEF	
C=C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCc3ccccn3)[C@H](C)[C@H]12	28015597	LSMYFPAHPXZIJK-OJAKKHQRSA-N	346.408	1.635	30	1	EDEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2cccc(Cl)c2)nc1N	40878473	YMDSCDQDDAUJSZ-UHFFFAOYSA-N	340.174	1.523	30	1	EDEF	
CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1C#N	95565319	AUGINFICYOPKSH-LBPRGKRZSA-N	325.290	1.814	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1C[C@H]2C(=C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]2C1=C	238760960	XPILSBOZTCGANP-NQLMQOPMSA-N	346.379	1.058	30	1	EDEF	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)C1=C2C=C(OC)C=C[C@@H]2NC(=O)C1	95099434	QKJHMSVYYFCUJP-KZMNDBMMSA-N	342.439	1.529	30	1	EDEF	biogenic,in-vitro
Cn1cc(-c2ccc([C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1	584905173	XIZQLYZWBXQWFR-CQSZACIVSA-N	330.388	1.796	30	1	EDEF	in-vitro
N#Cc1ccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)cc1	13763571	YDCSNPSSWBJJIR-UHFFFAOYSA-N	341.348	1.716	30	1	EDEF	
CSc1c(C(=O)Nc2ccc(C)cc2)c(N)n(N)c(=O)c1C#N	1858386	LXYFJIUZEQANRT-UHFFFAOYSA-N	329.385	1.299	30	1	EDEF	
N[C@@H](C[C@H]1C/C(=N\[C@H]2C[C@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	103558843	QDTWKLJWNHRCPJ-YXKBPQRFSA-N	328.368	1.816	30	1	EDEF	in-vitro
C/N=C(/NC#N)NCCCCCn1nc(-c2ccccc2)ccc1=O	27211665	HTSCSJQRFPVYHU-UHFFFAOYSA-N	338.415	1.727	30	1	EDEF	
NC(=O)c1cc[n+](Cc2cccc(C[n+]3ccc(/C=N/O)cc3)c2)cc1	72104584	DISKIXQSRBULBI-UHFFFAOYSA-P	348.406	1.265	30	1	EDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C=C[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	230101067	NYKKBHKMCOFCSE-JYSOSJAESA-N	346.379	1.027	30	1	EDEF	endogenous,in-man
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897851	OLZLVTVKRWGCKS-BJLQDIEVSA-N	337.423	1.189	30	1	EDEF	
CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc21	653732479	BHTGILRQQGLDTH-JXAWBTAJSA-N	333.344	1.570	30	1	EDEF	
CSc1ccc([C@H]2[C@@]3(C#N)C(N)=NC4(OCCO4)[C@@]23C#N)cc1	6576658	GHMAZSADYOAIQY-QEJZJMRPSA-N	326.381	1.597	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(COC3=O)C(=O)[C@@H]2[C@@H]([C@H]1CO)C2(C)C	2356415954	CLMMZHMEOLXRQW-IPGYACEJSA-N	344.407	1.535	30	1	EDEF	
CC1=CC(=O)C[C@@]2(O)C3=C(C=C[C@@]12O)C(=O)c1c(O)cccc1C3=O	2002464	SFKKPGUZOCFOBH-RTBURBONSA-N	338.315	1.019	30	1	EDEF	biogenic
C=CCN1C[C@H](COc2ccc(OC)cc2)OCCS1(=O)=O	72140788	BXUAHNYOXOEBBK-OAHLLOKOSA-N	327.402	1.291	30	3	EDEF	
C/C1=C\[C@@H]2OC(=O)[C@@]3(C)[C@H]2[C@@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)C(C)C	195509450	LOILTCBRRAVDAF-XWOJRGLCSA-N	348.395	1.870	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C/CC/C(C)=C/[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	238759543	NMLGOWUQMSVVMQ-MNKPYCKDSA-N	348.395	1.593	30	1	EDEF	
Cc1cc(=O)nc(NN/C(=N/N=C2C=CC(=O)C=C2)c2ccccc2)[nH]1	18175734	WVFBIHZHDONVDF-UHFFFAOYSA-N	348.366	1.493	30	3	EDEF	
C=C(C(=O)OC)[C@]12O[C@@H]1C[C@]1(C)[C@H](O)CC=C(C)[C@H]1[C@@H]2OC(C)=O	2356393822	UDFOELIBEQZESX-ZTNNJZCJSA-N	336.384	1.522	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)C(=O)[C@@H]1C(C)(C)C=CC2=O	101402507	BUQBHUJYCJSZAO-HEBIJURISA-N	342.391	1.597	30	1	EDEF	
O=C(NO)N1CCN(C(=S)N/N=C/c2ccccc2Cl)CC1	53229951	HIGKKSZDQKHYJJ-OQLLNIDSSA-N	341.824	1.265	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1ccc(OC)cc1	2356528559	ZDFLKMSLNWZTBQ-SJORKVTESA-N	343.427	1.038	30	1	EDEF	
CNC(=O)[C@@H](CO)NCc1ccc(OCc2cccc(C#N)c2)cc1	27650961	QNGQPQCXSOZZQG-GOSISDBHSA-N	339.395	1.334	30	1	EDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)c2ccccc2)cc1	95563646	GHZSEMJVKBAMCL-UHFFFAOYSA-N	336.369	1.396	30	1	EDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(C(N)=O)cc3[nH]2)C1=O	587038879	NGFKFSJQSREYLQ-NSHDSACASA-N	330.369	1.454	30	1	EDEF	
CCN(CC)S(=O)(=O)c1ccc(NNC=C2C=CC(=O)C=C2)nc1	13120421	RASJULDEZHUWRH-UHFFFAOYSA-N	348.428	1.608	30	3	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]21)C(=O)O[C@@H]4C[C@@]3(C)O	2356483156	YJJAMYDPWUFEHG-RPZHNVSKSA-N	330.380	1.596	30	1	EDEF	
N#Cc1nc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2nc1C#N	587166730	HONGFHXVEWIZCY-AATRIKPKSA-N	333.286	1.887	30	1	EDEF	
CCCN=C1c2cc(C(N)=O)nc3c(N)c(Cl)c(N)c(c23)N1C	1857744142	VYSDNXHDOWOZQE-UHFFFAOYSA-N	332.795	1.758	30	1	EDEF	
CCOC(=O)[C@H](C)SC1=C(NCCO)C(=O)c2ccccc2C1=O	102163434	CDQCJHLXAWSPFA-JTQLQIEISA-N	349.408	1.544	30	1	EDEF	
O=C(NO)c1ccc2c(c1)C[C@H](NS(=O)(=O)c1cccnc1)CC2	113840911	JVDSMGMSUIORPJ-CQSZACIVSA-N	347.396	1.036	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(O)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@@H]12	2356572391	ZWBCHKNHAZXPCM-INJPQVFBSA-N	346.379	1.956	30	1	EDEF	
C#CC[N+]1(C)[C@H]2C[C@H](O)[C@@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	72986177	JQICIHDXPAIITB-UNDQUFDYSA-N	344.431	1.050	30	1	EDEF	
C[C@H]1CC/C(=N\Nc2ccccc2O)c2ncc(C(=O)O)c(=O)n21	40640339	BXXWNDJZRKFYLM-JAXARTJQSA-N	328.328	1.818	30	1	EDEF	
C[C@]12C(=O)O[C@@H]3C[C@H]4C5=C(CC[C@H]4[C@@]4(CC[C@]1(O)OC4)[C@@H]32)C(=O)CO5	238771689	KGRQDFZHUBOWKM-AJFIRTLESA-N	346.379	1.317	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238761318	CRDIEFKOFIWRAF-NCXNVXSHSA-N	346.379	1.490	30	1	EDEF	biogenic
N#C[C@@H]1CN(Cc2cccc(OCc3ccccn3)c2)C(=O)NC1=O	209016022	GXJMWLOIHGNBKF-CQSZACIVSA-N	336.351	1.852	30	1	EDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@H](O)C2(C)C)[C@@H]3O	1857565160	GIUXMMHBAIUPAN-JUGAXBBNSA-N	334.456	1.779	30	1	EDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CCCC3)[C@H]2O)c1	2356398819	DJIACLKOGJFVFJ-SQNIBIBYSA-N	343.427	1.083	30	1	EDEF	
C=CCNC(=O)[C@@H](N(CC=C)C(=O)c1cccnc1)C(F)(F)F	28953085	IFRWMLCIKJJFLJ-GFCCVEGCSA-N	327.306	1.943	30	1	EDEF	
CC[C@H](C)[C@H](N)C(=O)OCCN(O)C(=O)c1ccc(OC)c(O)c1	28094864	NOKQAOHNJVUPEK-HZMBPMFUSA-N	340.376	1.149	30	1	EDEF	
CCCCCCCCC=C[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@@H]2O	2356817163	DIGMLNWYVRXXAT-JWYNJWGYSA-N	326.433	1.446	30	1	EDEF	
O=C(C[C@@H]1Sc2ccccc2N(CCC2OCCO2)C1=O)NO	29309121	BVLDZANUDHSBSW-LBPRGKRZSA-N	338.385	1.152	30	1	EDEF	
CCNC(=S)N/N=C1\C(=O)Nc2ccc(OC(F)(F)F)cc21	40951839	FJJGBQYJZRJLOB-UHFFFAOYSA-N	332.307	1.725	30	1	EDEF	
N=C1c2cccnc2N(O)C(=O)[C@H]1C(=O)NCc1ccc(F)cc1F	263620668	KQQAEMXQZXBXSU-GFCCVEGCSA-N	346.293	1.396	30	1	EDEF	in-vitro
N#CCNC(=O)C[C@H]1CC[C@@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772593437	KNPBMOCZXIAISU-TXEJJXNPSA-N	337.387	1.909	30	1	EDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)OC[C@@]32C(=O)[C@@H]3[C@H]([C@H]2CO)C3(C)C)[C@@H]1O	2356608486	QQYOAJNFMASILS-XVKVWHCDSA-N	346.423	1.326	30	1	EDEF	
COc1cc(OC(C)=O)c2c(=O)c(C(O)=CC(C)=O)coc2c1O	2356698847	QTCLXDNSRMNQSR-UHFFFAOYSA-N	334.280	1.920	30	1	EDEF	
CCOC(=O)Cc1ccc(C#C[C@H]2CN3CC[C@H]2C[C@H]3CO)cc1	62133723	GVLSXTZYHBZMOD-FHWLQOOXSA-N	327.424	1.846	30	1	EDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	73139243	IVGBVLQEASLHGO-PIALLGAOSA-N	336.384	1.666	30	1	EDEF	in-vitro
NC(N)=N/N=C\c1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(F)cn12	73140769	CMMCZZCNNANQIV-ZWSORDCHSA-N	347.335	1.717	30	1	EDEF	
Cc1cc(C)c(C=NNc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(C)c1	254096172	NNEAHFFWSLTIGA-UHFFFAOYSA-N	340.387	1.332	30	3	EDEF	
COC1=C(OC)[C@]2(C=CC1=O)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963488971	HFGGYIQIKNBXOP-BBATYDOGSA-N	345.351	1.138	30	1	EDEF	
Cc1ccc(S(=O)(=O)NN/C=C2\C=CC=CC2=O)cc1[N+](=O)[O-]	13123079	KBTVIMKAZAJANL-PKNBQFBNSA-N	335.341	1.265	30	3	EDEF	
O=C(O)C1=CC(=CC=NCCc2ccc(O)cc2)C[C@@H](C(=O)O)N1	2356447997	LWXJBFFPVPUUSL-HNNXBMFYSA-N	330.340	1.347	30	1	EDEF	
COCCN/C(N)=N\c1nc(-c2cccc(CNC(C)=O)c2)cs1	3981328	QYZDULWYQIGONQ-UHFFFAOYSA-N	347.444	1.628	30	1	EDEF	
N#CCn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ccccc21	4906427	UGFXGDACBWJROY-UHFFFAOYSA-N	335.319	1.464	30	1	EDEF	
C[C@H]1C[C@@H](C)C(=O)C=C[C@H]2[C@@H](O)[C@H]3OC4=C(C(=O)O[C@@]42C[C@@H]3C)C1=O	2356756194	FNEADFUPWHAVTA-FIUNSKKDSA-N	346.379	1.322	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85800030	KGTGZKSZLCTQNX-YBLNNVBASA-N	346.379	1.027	30	1	EDEF	in-man
CC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95871521	GPCXUSSJOICDSP-BJLQDIEVSA-N	340.423	1.212	30	1	EDEF	
O=[N+]([O-])c1ccc(O)c(C=NNc2ccc(S(=O)(=O)O)cc2)c1	263613317	ZDKCFRVWYIVUNG-UHFFFAOYSA-N	337.313	1.993	30	1	EDEF	
C=C1OC(=O)C2=C1O[C@H]1[C@H](O)[C@]3(O)CCCC[C@@H]3[C@](C)(C2=O)[C@@H]1C	100305195	VSUPSZGXABDKGD-NBGCZRCDSA-N	334.368	1.217	30	1	EDEF	in-vitro
C=C1C(=O)O[C@@H]2CC=C(C)C(=O)C=C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@H]12	2356557408	NFIYJMSMCPHBGU-NNFUDEMPSA-N	348.395	1.878	30	1	EDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC1(CC(=O)O)CCCC1	2356813707	BTWZZTDOPURIFP-JYJNAYRXSA-N	332.444	1.871	30	1	EDEF	
CC(=O)O[C@H]1C[C@@]2(C)O[C@]23C(=O)C=C(C)[C@]3(C)[C@H]2OC(=O)[C@H](C)[C@H]12	238739598	UQVLTSKOVMGPEN-QZACKJQJSA-N	334.368	1.563	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2C[C@H](O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@@H]21	95911387	BUIOBTSUIYLOKG-CPWQDVOSSA-N	348.395	1.831	30	1	EDEF	biogenic,in-vitro
C[C@H]1CCN(C(=O)[C@H](C)C#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	253995187	HTHSDNKHQYZZDG-OUCADQQQSA-N	326.404	1.791	30	1	EDEF	
Cc1cc(C#Cc2nc3c(O)nc(S)nc3[nH]2)ccc1[N+](=O)[O-]	587262432	SQSSNSMJCSSRCZ-UHFFFAOYSA-N	327.325	1.964	30	1	EDEF	
CCNc1nc(NCC)nc(NN/C=C2/C=CC(=O)C(OC)=C2)n1	13119177	AAVJKEQUOVTEPZ-KTKRTIGZSA-N	331.380	1.205	30	3	EDEF	
CCc1ncnc(N2CC[C@@H](O)[C@H](C)C2)c1C#Cc1ccc(N)nc1	200069477	YRBCWXXSZXEIDU-CXAGYDPISA-N	337.427	1.623	30	1	EDEF	
C=CCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	27310578	VAWRVWRQYMVPEH-RRFJBIMHSA-N	334.372	1.529	30	1	EDEF	
CN1CCC2=CN(C)[C@H]3C(=O)C(NCCc4ccc(O)cc4)=CC1=C23	2356825104	HBYANTAAZWGYDJ-LJQANCHMSA-N	337.423	1.778	30	1	EDEF	
O=C(O)C1=C/C(=C/C=N/CCc2ccc(O)cc2)C[C@@H](C(=O)O)N1	139150730	LWXJBFFPVPUUSL-WVGVOMBLSA-N	330.340	1.347	30	1	EDEF	
Cc1nc2ccccc2c(C(=O)NCC(=O)N2CCC[C@H]2C#N)c1O	96270285	QPYHHKIZAVGBJJ-LBPRGKRZSA-N	338.367	1.493	30	1	EDEF	
CN(C)c1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1	1772586259	NDNPJRBSVOPABZ-GIJQJNRQSA-N	325.401	1.972	30	1	EDEF	
CCOC(=O)/C(C[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)=N/O	6004877	RNPOUQFDDFZHFE-IIJMIFMCSA-N	331.365	1.441	30	1	EDEF	
C=CC[C@@H]1C(=O)N(C=O)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12	26500879	SVIKDWFCKHXZPU-HRCADAONSA-N	328.368	1.957	30	1	EDEF	
CSCC[C@H](NC(=O)NCCCc1ccccc1)C(=O)NO	95562592	IZGAXQJRVCSBKK-ZDUSSCGKSA-N	325.434	1.546	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)Cc1ccccc1	95898254	SEDZELNMUHOWSZ-KURKYZTESA-N	342.420	1.869	30	1	EDEF	
C[C@H](O)[C@@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586978	SJSDDIGSEDRGPE-XHDPSFHLSA-N	337.441	1.130	30	1	EDEF	
C#CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccc(Cl)cc1	2356299127	YDTTZUKEDWVHFW-HUUCEWRRSA-N	333.819	1.341	30	1	EDEF	
CN1C(N/N=C\c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21	28951248	BXQJWJRFULMTHG-ZSOIEALJSA-N	349.328	1.306	30	1	EDEF	
Fc1cccc(C#CCOc2nsnc2C23CN4C[C@H]2[C@@H]3C4)c1	100829411	CCIIKCAPSDBABC-KBPBESRZSA-N	327.384	1.921	30	1	EDEF	
NS(=O)(=O)c1ccc(N/N=C2\C=CC(=O)c3ncccc32)cc1	100528737	LEQQCLCRYNTYOR-CPNJWEJPSA-N	328.353	1.298	30	3	EDEF	
C=C1[C@H](O)[C@@]23C[C@@H]1C=C[C@H]2[C@@]12CO[C@@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	2356631180	SALXTEMFWBBTBS-UXHBGANVSA-N	346.423	1.792	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)Nc2ccccc2)C(=O)N1	64532300	OOPZADVYFLNXCP-QEJZJMRPSA-N	340.383	1.034	30	1	EDEF	
C#C/C=C\CCC[C@@H](O)/C=C\C#CC#CCCCC#CC#C[C@H](O)CO	39093883	LJVSFZWRHGCGBU-GVWBDKPQSA-N	348.442	1.800	30	1	EDEF	
COc1ccc2nccc(C(=O)NCC(=O)N3CCC[C@H]3C#N)c2c1	96270275	YPWQFVMQCFSLCP-LBPRGKRZSA-N	338.367	1.488	30	1	EDEF	
Cc1cc(C)n(N/C=C2\C(=O)C=Cc3ccccc32)c(=O)c1C(N)=O	13126606	XZGGMXVIGSYUNX-GDNBJRDFSA-N	335.363	1.745	30	3	EDEF	
CN(C)C(=O)c1ccc(N/N=C2/C(=O)Nc3ccccc3C2=O)cc1	104005247	WINAPHBLNXNHFD-RCCKNPSSSA-N	336.351	1.991	30	3	EDEF	
CCOC(=O)C1=C(C(=O)OCC)N(Cc2ccccc2)CCC1=O	61942792	FCRBHZYXRFPJCP-UHFFFAOYSA-N	331.368	1.842	30	3	EDEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4C[C@H](O)[C@@H](C)[C@@H]4C[C@@]2(CO)[C@@]13C(=O)O	2356568088	GIQJJRBJKZKVAH-QGVSPJTMSA-N	348.439	1.874	30	1	EDEF	
COc1cc(C)c2c(c1OC)C(=O)C(=O)C1=C2O[C@H](C)[C@@]1(C)CO	14824001	UYYJOOGGIHJMRL-DYBLOJMWSA-N	332.352	1.906	30	1	EDEF	biogenic
C=CCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@H](c1ccccc1)CN2	82209901	SHFVBXGKLVSVJZ-ZDUSSCGKSA-N	326.356	1.169	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)(C[C@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O	85800217	ZRNQDBNUGCCKBO-CSNVFUJXSA-N	348.395	1.107	30	1	EDEF	in-man
C=CCN1C(=O)S[C@H](Cc2nc3ccc(C(N)=O)cc3[nH]2)C1=O	587038875	NGFKFSJQSREYLQ-LLVKDONJSA-N	330.369	1.454	30	1	EDEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)OC2CCCC2)cc1	5171878	YTRYODQGQXAHHQ-UHFFFAOYSA-N	326.378	1.140	30	1	EDEF	
CC(C)NCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@@H]1[C@@H]23	53177224	OMXRJEZSNKBRSI-JNHRWOMLSA-N	336.363	1.157	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@@]12C(=O)c1cc(O)ccc1C3=O	2356473484	HHZQTKVPSKFGTN-MZCYAGRSSA-N	346.335	1.711	30	1	EDEF	
Cn1ccc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)cc1=O	26662156	RZYBAPZOVXIYIU-SJORKVTESA-N	326.352	1.909	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@H](O)[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356549557	GMPAIJGBZPIKAZ-MZBWOGCUSA-N	348.395	1.590	30	1	EDEF	
NC(=S)N/N=C/c1ccc(OCc2ccc3no[n+]([O-])c3c2)cc1	40892605	MHOIBBKKSNCHEP-CAOOACKPSA-N	343.368	1.207	30	1	EDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2cccc([N+](=O)[O-])c2)C1=O	29553129	XDDFTXQWUCPBFT-UHFFFAOYSA-N	325.280	1.853	30	1	EDEF	
CCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	72186816	LWZFANDGMFTDAV-MXSMSXNCSA-N	346.464	1.932	30	1	EDEF	endogenous,in-man
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3C(=O)CC[C@]132	14715289	HKTYWBZUTFHGKL-QZTJIDSGSA-N	331.368	1.647	30	1	EDEF	biogenic
COc1ccc(OC)c([S@@](=O)c2ccccc2/C=N/NC(=N)N)c1	40955601	CRCAVDMIXZTNCK-PEHFAQBGSA-N	346.412	1.687	30	1	EDEF	
CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccccc2-c2ccccc2)[C@@H]1CO	95667513	XUAMIHNDPPLAKR-SQNIBIBYSA-N	342.420	1.965	30	1	EDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898210	NUSFKYNBTAYYBW-RVKKMQEKSA-N	336.347	1.908	30	1	EDEF	
N#Cc1cccc(S(=O)(=O)N2C(=O)CN(c3ccccc3)C2=O)c1	13763567	YVERQXIEPUPSEH-UHFFFAOYSA-N	341.348	1.716	30	1	EDEF	
Cn1c(=O)nc2n(-c3ccc(O)cc3)c3cc(C#N)ccc3cc-2c1=O	1857546365	OLTLLIJOESPDKB-UHFFFAOYSA-N	344.330	1.766	30	1	EDEF	
C#CCN(C)C(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1	2356528557	ZDFLKMSLNWZTBQ-IAGOWNOFSA-N	343.427	1.038	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)C3=C(C)C[C@H]4OC(=O)[C@@]3([C@@H]4O)[C@@H]2C1	2356650821	RZSIOZZAPOJNQT-SVWMOPOKSA-N	330.380	1.740	30	1	EDEF	
COC1=C(OC)C(=O)C(c2coc3cc(OC)ccc3c2=O)=CC1=O	238747996	ULOOVUOECJZXRG-UHFFFAOYSA-N	342.303	1.841	30	1	EDEF	
COc1ccc(Cl)cc1C#Cc1cn(CC(=O)O)c(=O)nc1O	587912197	CNEORNUMKWHFEA-UHFFFAOYSA-N	334.715	1.095	30	1	EDEF	
CC1=CC2=C(C[C@@H](C)C(=O)C[C@H](C)O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	1772656746	URYMFSUWSMOWTJ-YYMKQLPRSA-N	336.384	1.162	30	1	EDEF	
Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F	28704381	NEBMAENHCRCHNW-PWSUYJOCSA-N	339.273	1.787	30	1	EDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)C(C)(C)[C@@H]1[C@@H](O)[C@@]3(O)OC2	2356744369	ZPYMPTHHUSSQFA-KTNGNGCOSA-N	348.439	1.405	30	1	EDEF	
C[C@@H]1OC(c2ccccc2O)=N[C@@H]1C(=O)N(O)CCc1cnc[nH]1	2356806539	VUWQVSPTFMKLPM-HZMBPMFUSA-N	330.344	1.110	30	1	EDEF	
O=C1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)N1	587891266	VZILNKDHFFWJDS-UHFFFAOYSA-N	337.162	1.238	30	1	EDEF	
COc1cc(NC2=CC(=O)c3ncncc3C2=O)cc(OC)c1OC	1772600181	PWPQCTPHOGORQY-UHFFFAOYSA-N	341.323	1.877	30	1	EDEF	
COc1cc(C(=O)O[C@H]2[C@@H]3O[C@@]3(CO)[C@H]3[C@@H](C)OC=C[C@@H]23)ccc1O	2356330063	DVELQCYNMSLGKX-RONCLDJKSA-N	348.351	1.235	30	1	EDEF	
CO[C@H](C[C@H](CCN1CCNCC1)C(=O)NO)c1ccc(F)cc1	64511939	BCEMHAQELQNZTQ-GOEBONIOSA-N	339.411	1.320	30	1	EDEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC(=O)OC	40380779	VWTYFFBYTYXQJA-OAHLLOKOSA-N	326.370	1.769	30	1	EDEF	
C#C[C@@]12O[C@]1(CO)[C@@H]1[C@@H](O)C[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1CC2=O	95099113	OALKGOAONKVJBG-OJQPHWMWSA-N	332.440	1.922	30	1	EDEF	biogenic,in-vitro
CC[C@@]1([C@H]2C(=O)C=C(C)OC2=O)NCCc2nc3ccccn3c21	962981046	DCMNARPTGOUACK-YJBOKZPZSA-N	325.368	1.731	30	1	EDEF	
CC(=O)Oc1ccc(-c2csc(N=C(N)N)n2)cc1OC(C)=O	27630632	ITEDXFVSXHZEJB-UHFFFAOYSA-N	334.357	1.566	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2C1=C[C@H]2C[C@@](C)(C(=O)O2)[C@H]1[C@@H]3C(=O)O	2356597984	BBUUSKRDUVMSSS-PSHJMJISSA-N	330.380	1.912	30	1	EDEF	
Cc1nc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c(=O)c1C	66101862	AYHGRZQBIQTSPR-QGZVFWFLSA-N	337.427	1.708	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]21)C(=O)O[C@@H]4C[C@]3(C)O	2356483154	YJJAMYDPWUFEHG-GTEUMPIDSA-N	330.380	1.596	30	1	EDEF	
CCNC(=O)Oc1ccc(Oc2ncnc(N)c2/C=N/OC)cc1	66066412	XQXMOCHFMISZIE-DNTJNYDQSA-N	331.332	1.940	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN[C@H]1CCOC1=O	82051324	YIFZMGBQYCFNEZ-LSZSUZCFSA-N	349.427	1.419	30	1	EDEF	
CC/C(C)=N/N=C1\SCC(=O)N1CN1C(=O)c2ccccc2C1=O	653782563	GOJQRUKXPVPTJJ-IUMGADTDSA-N	344.396	1.957	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H](O)CCC(C)(C)[C@H]1CO	15111355	FQRPBWBKDCAGAA-HZWIUQJVSA-N	348.439	1.861	30	1	EDEF	biogenic,in-vitro
N#Cc1ccc(-c2ccc(C(=O)c3cc(=O)n(O)c(O)n3)cc2)cc1	1857593712	FHEIBFFRHYMBMZ-UHFFFAOYSA-N	333.303	1.956	30	1	EDEF	
C#CCNC(=O)c1c(-c2ccc(OC)c(OC)c2)noc1[C@@H](C)O	2356303608	ZPZMKHJCGLNUMR-SNVBAGLBSA-N	330.340	1.775	30	1	EDEF	
CCCCS(=O)(=O)N[C@@H]1CCc2ccc(C(=O)NO)cc2C1	113847557	HISVJWWQAMOUNR-CQSZACIVSA-N	326.418	1.382	30	1	EDEF	
CCCCCCCCC=C[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@H]2O	2356817160	DIGMLNWYVRXXAT-FUJDEKNSSA-N	326.433	1.446	30	1	EDEF	
O=C(C[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O)NO	71334378	JWBDKOVIYGTOQN-KBPBESRZSA-N	334.372	1.207	30	1	EDEF	
C[C@@H]1CC(=O)[C@H](Cc2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H]1C[N+](=O)[O-]	587261578	CLKHEANUDGHULQ-OASPWFOLSA-N	337.339	1.967	30	1	EDEF	
N#Cc1ccc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)cc1	1857564633	MRQLULRSIAOSIA-OAHLLOKOSA-N	334.339	1.136	30	1	EDEF	
COC(=O)c1nc2c([nH]1)C(=O)C=C1N(C(=O)OC(C)(C)C)C[C@@H]3C[C@]123	1857612062	YQWMAFPUMMNTDA-QPFGOUBPSA-N	345.355	1.785	30	1	EDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(C)=O)[C@@H]1c1ccccc1	2356407175	RPGIVODCEKMHEE-JZXOWHBKSA-N	331.416	1.585	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356419737	BRKFVUOHGCYTSO-GBSBYGIASA-N	346.379	1.346	30	1	EDEF	
C=C1C(=O)O[C@@H]2C=C[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356420280	UYMFHMBJDXOWGB-MTSZKFMLSA-N	348.395	1.590	30	1	EDEF	
COC(=O)[C@@]12O[C@]1(CC(CO)=C(C)C)C(=O)c1ccccc1C2=O	2356525178	VLTSFXJWJDYOCR-QZTJIDSGSA-N	330.336	1.465	30	1	EDEF	
CC(=O)N(O)CC[C@H](n1cc(-c2ccccc2)nn1)P(=O)(O)O	95593463	VRKDCHBYCOOCNA-CYBMUJFWSA-N	340.276	1.249	30	1	EDEF	
CN(Cc1nc2cc(N)ncc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928812	KFEZFOLWXNFBGW-UHFFFAOYSA-N	342.384	1.232	30	1	EDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC(=O)[C@H]2[C@@]1(C)CCC[C@@](C)(C=O)[C@H]1C[C@H]3O	2356383471	NVAKZXVVXNMSDA-SQQSAOTOSA-N	346.423	1.454	30	1	EDEF	
O=C1C=C[C@@]23C[C@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1	101578481	XLFZHGPPKSMYOB-ZMZPIMSZSA-N	335.388	1.886	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@@]12CCC[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104371833	BQOOPWCLYXZXSL-ZMNHPKSASA-N	348.395	1.251	30	1	EDEF	in-man
CC(C)[C@@H]1[C@H](O)C(=O)C2=C3NC(=O)C4=C3[C@](C)(CC[C@@H]4O)CC[C@]21C	2356687775	APKSCUXXPRKAAR-YJQVVENPSA-N	345.439	1.844	30	1	EDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	73046258	IVGBVLQEASLHGO-REDUYKFESA-N	336.384	1.666	30	1	EDEF	in-vitro
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](C[C@@H](C)O)CC3	15204305	LKQRGQRLWXZEHO-SFYZADRCSA-N	334.324	1.472	30	1	EDEF	biogenic
CCCCCCCCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO	98209191	OAZREYBYPROKTB-MRXNPFEDSA-N	344.496	1.739	30	1	EDEF	in-vitro
Cn1cc(-c2ccc(C[C@@H](NC(=O)C(C)(C)C)C(=O)NO)cc2)cn1	653699290	ZMAXDWVGQLJLOA-OAHLLOKOSA-N	344.415	1.666	30	1	EDEF	
COC(=O)C[C@H]1C(=O)C=CN(CCc2ccc(OC)c(OC)c2)C1=O	957728373	SINMYBIGUOSNBL-ZDUSSCGKSA-N	347.367	1.351	30	1	EDEF	
O=C1C=c2ccccc2=C/C1=C1\NN=C2CSc3ccccc3N21	103839325	YNHBSNXXANEQJV-RGEXLXHISA-N	331.400	1.571	30	3	EDEF	
COc1ccc(/C=N\N2CC(=O)N3[C@H]4C=C[C@H](CC4)N3C2=O)cc1	5845483	NXVLKHNSUMCWHB-CXAXULKWSA-N	326.356	1.611	30	1	EDEF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@H](C[S@](=O)CC(=O)NO)C1	101022811	IDGXSXYPWWIJPY-QEXXDVAHSA-N	344.864	1.629	30	1	EDEF	
N#CCNC(=O)[C@H](Cc1ccccc1F)NC(=O)c1ccccc1	82064483	ZDFKLPQINFRSIJ-INIZCTEOSA-N	325.343	1.807	30	1	EDEF	
N#Cc1cncc(N2CC[C@H](S(=O)(=O)c3ccc(O)cc3)C2)n1	96172348	SMEBLRVJSARLQX-AWEZNQCLSA-N	330.369	1.106	30	1	EDEF	
C=CC[N@@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	253733763	HJDWPCLBBHHTIG-GTWVLEOYSA-O	326.416	1.899	30	1	EDEF	
Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@H]2C(=O)NCc1ccc(F)cc1	169349221	ASPUMZATXCLVBT-CQSZACIVSA-N	343.314	1.180	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@H]2C[C@@H](O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	8552073	KHSCYOFDKADJDJ-FFRIZKCHSA-N	346.379	1.058	30	1	EDEF	endogenous,in-man
CCC[C@@H]1O[C@H](CC(=O)O)C[C@]23O[C@]12C(=O)c1cc(O)ccc1C3=O	2356473483	HHZQTKVPSKFGTN-HJGRGVKTSA-N	346.335	1.711	30	1	EDEF	
C[C@@H]1CCC(=O)C2=C3O[C@]4(C)[C@@H](O)[C@H](CCC1=O)[C@@]3(C[C@H]4C)OC2=O	2356795552	MFAGXEYKZNBHOW-YTQNMJCVSA-N	348.395	1.690	30	1	EDEF	
N#C[C@@H]1CNC(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587594973	MBNDSBDRIZBGJO-FWVNDXEPSA-N	336.303	1.362	30	1	EDEF	
C=CCn1c(=O)n(CC(=O)O)c(=O)c2cc(Br)ccc21	13649891	CDSLNCQOSGPCRB-UHFFFAOYSA-N	339.145	1.196	30	1	EDEF	
CCC/C(=N/CC(=O)O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O	4727837	DYAIATPNXTYADT-OLWAXZHHSA-N	325.361	1.912	30	1	EDEF	
CC(=N)[C@H](C#N)C(=O)CSc1nnc(Cc2ccccc2F)n1N	8656275	SADVTHZVOJPMTK-NSHDSACASA-N	346.391	1.562	30	1	EDEF	
CCCn1c(=O)c2nc([C@H]3C[C@@H]4C[C@@H]3[C@H]3O[C@@H]43)[nH]c2n(CCC)c1=O	101106559	OQCJPFYWFGUHIN-NARNDRFESA-N	344.415	1.597	30	1	EDEF	
C=C(C)[C@]1(O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H]3OC(=O)[C@]1(C)[C@H]32	2356619244	YEIAHHGCPUIGOQ-APMPMNJCSA-N	346.379	1.790	30	1	EDEF	
CCOC(=O)C1=NN/C(=C(/O)c2ccc(Br)cc2)C1=O	198808697	JTWFRMJEYAKOOS-PKNBQFBNSA-N	339.145	1.767	30	3	EDEF	
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1/N=C(/C)O	94437835	JXLKQDFJNOXCNT-JKJDWNRSSA-N	333.425	1.148	30	1	EDEF	in-vitro,metabolite
CCNC(=O)c1ccc(Nc2ncc(C#N)c(NC)n2)c(OC)c1	169705121	URAUZTNDTJCKES-UHFFFAOYSA-N	326.360	1.892	30	1	EDEF	
CCCS(=O)(=O)[C@]12O[C@@H]1C(=O)c1c(OC)ccc(OC)c1C2=O	1857613991	AGEOFECPAUHGIW-CABCVRRESA-N	340.353	1.003	30	1	EDEF	
CCCn1c(=O)c2nc([C@@H]3C[C@@H]4C[C@@H]3[C@H]3O[C@H]43)[nH]c2n(CCC)c1=O	100793180	OQCJPFYWFGUHIN-APLVYKGISA-N	344.415	1.597	30	1	EDEF	
COCOc1cc(O)c2c(=O)cc(C3(O)C=CC(=O)C=C3)oc2c1	28710334	AEUUTDWFLMFGIZ-UHFFFAOYSA-N	330.292	1.364	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CC)[C@]1(O)CCC(=O)[C@]21C	2356472377	VNEOIQPRCFAFBK-MMIGYSMJSA-N	336.384	1.548	30	1	EDEF	
CN(Cc1nc2cccc(O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928819	KLTASUOABWESPJ-UHFFFAOYSA-N	342.380	1.961	30	1	EDEF	
CC(=O)/C(=C\c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	1857549334	NDDZSPLPKNIELX-LFIBNONCSA-N	344.392	1.945	30	1	EDEF	
C=CCN(CC=C)C(=O)[C@@]1(c2ccc3c(c2)OCCO3)C[C@H]1CN	29046760	IMHXBNROFRDAND-HNAYVOBHSA-N	328.412	1.875	30	1	EDEF	
C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](O)(C=O)[C@@H](CCCCCCC)O2	2356497135	BENCPPAQDNCVGQ-PVUWLOKVSA-N	339.388	1.208	30	1	EDEF	
CC1=CC2=C(Cc3c(O)cc(C)oc3=O)C(=O)[C@@](C)(O)[C@H](O)C2=CO1	2356719813	JAICSOGYASYZMJ-SJLPKXTDSA-N	346.335	1.005	30	1	EDEF	
C=C(Br)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N	82065012	LSUXNABGUFKOGD-VIFPVBQESA-N	332.198	1.818	30	1	EDEF	
CO[C@@H]1C=C[C@@]23O[C@@H]2CN2CCCc4cc5c(cc4[C@@]23C1)OCO5	238733328	VRSAGYCUMFTLNI-BYNBJNPRSA-N	327.380	1.985	30	1	EDEF	
C[C@]12C(=O)O[C@@H]3C[C@H]4C5=C(CC[C@H]4[C@@]4(CC[C@@]1(O)OC4)[C@@H]32)C(=O)CO5	473130183	KGRQDFZHUBOWKM-NLQGKHLCSA-N	346.379	1.317	30	1	EDEF	
O=C(NCCS(=O)(=O)O)[C@@H](CS)CCCc1ccccc1	13449849	CQQVIDQRMWAWPX-CYBMUJFWSA-N	331.459	1.559	30	1	EDEF	
Cn1c(O)nc2[nH]c(SC/C(=N/O)c3ccccc3)nc2c1=O	1857566673	MSRBQHSKRZXYHR-NVMNQCDNSA-N	331.357	1.333	30	1	EDEF	
COc1ccc(CNC(=O)C2=C/C(=C3/C=C(C)C=CC3=O)NN2)cc1	103917406	APAYZSPAAASNRD-FOCLMDBBSA-N	337.379	1.642	30	3	EDEF	
COC(=O)c1ccccc1NC(=O)[C@H]1C/C(=C2/C=CC=CC2=O)NO1	100463295	XMOMZMDRKVYAHC-WSYSLRRZSA-N	340.335	1.654	30	3	EDEF	
CC1=CC(=O)C2=C(C)C[C@H](OC(=O)C(C)C)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	2356638325	ZTWGPLAYNYLUSL-RYRSKNLTSA-N	348.395	1.712	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(C2CCCCC2)C1=O	43062385	QDIBYZSLSGVFIS-INIZCTEOSA-N	347.463	1.161	30	1	EDEF	
CCc1ncnc(N2CC[C@@H](O)[C@@H](C)C2)c1C#Cc1ccc(N)nc1	149418622	YRBCWXXSZXEIDU-SUMWQHHRSA-N	337.427	1.623	30	1	EDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](O)C1=C2C=C(OC)C=C[C@H]2NC(=O)C1	2356330732	QKJHMSVYYFCUJP-ADCYMEANSA-N	342.439	1.529	30	1	EDEF	
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)C1CC1)C(F)(F)F	28953141	NIKPCKYFOJQCHO-GFCCVEGCSA-N	327.306	1.919	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=O)C=C[C@](C)(O)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]21	2356621298	VFEDDVSXVXKPDJ-IEZANAGVSA-N	346.379	1.488	30	1	EDEF	
CCOC(=O)[C@@H]1[C@@H](c2ccco2)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	195462317	UCAZKOGHTSCQJD-LRHZJYQRSA-N	338.323	1.866	30	1	EDEF	
C=CC[N@+]1(C)CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@H]3[C@H]1C5	253733779	HJDWPCLBBHHTIG-YEGLDPAESA-O	326.416	1.899	30	1	EDEF	
CCCN(Cc1ccc(C#N)cc1)C(=O)[C@@H]1N[C@@H](C)[C@@H](C)NC1=O	618014251	KZHQJWOWLAUXID-WOSRLPQWSA-N	328.416	1.162	30	1	EDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)C(=O)NC[C@H]2C#N	587796580	PRJIFHSTISQZMR-BDCGGMFSSA-N	338.180	1.587	30	1	EDEF	
C/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1	169329008	GKPYAQBPQFSIRF-UHFFFAOYSA-N	339.403	1.652	30	1	EDEF	
CCCCCCCC/C=C/CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	1857760970	RKAMQSRHUISBPW-QXYDLETHSA-N	332.437	1.110	30	1	EDEF	
CC(C)(S)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26716524	KNLFTWXLSQFHIO-NEPJUHHUSA-N	348.424	1.168	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@@H]1[C@@H]3C(=O)O)[C@H]1O[C@@H]1[C@H]2O	104355543	GKOVHAGMHIIKFS-DRFPWGHESA-N	346.379	1.123	30	1	EDEF	in-man
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](O)C(C)(C)[C@H]1CO)COC3=O	238759365	BBTJIIHQEYXNCL-OAAASAAISA-N	348.439	1.861	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	238785032	UMRNAIGXTWVMRJ-LWNREJFCSA-N	348.439	1.403	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]12)C(=O)O[C@@H]4C[C@]3(C)O	103241922	YJJAMYDPWUFEHG-LSEBWTMBSA-N	330.380	1.596	30	1	EDEF	
C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2ccccc2)n1	215983065	FRBOUFTWJNNLNB-UHFFFAOYSA-N	340.437	1.901	30	1	EDEF	
CC[C@@]12CC[C@]3(O)Nc4ccccc4[C@]3(O)CCN(C[C@H]3O[C@H]31)C2	2356412550	TVEDINZKQYEUEL-UJWQCDCRSA-N	330.428	1.652	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2C(=O)[C@@H]3[C@@H]4C(=C[C@@H]21)C(=O)O[C@H]4C[C@]3(C)O	2356483153	YJJAMYDPWUFEHG-FYKHHMKPSA-N	330.380	1.596	30	1	EDEF	
C#CCn1c(=O)c2c(ncn2CCCCCCC(C)=O)n(C)c1=O	13652433	VJHBQWVIGNFGTH-UHFFFAOYSA-N	330.388	1.069	30	1	EDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@H]2[C@]12C=CC[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100826199	RAXXBLUAHMNNDW-MMBCHBGRSA-N	330.380	1.912	30	1	EDEF	endogenous,in-man
COC(=O)[C@H](CS)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	66101260	TVHGDWJFIBRLQC-KBPBESRZSA-N	334.441	1.463	30	1	EDEF	
CCN(CC)CC#CCN1C(=O)N[C@@]2(CCc3ccccc32)C1=O	28089599	NODORPYRBFFQQU-LJQANCHMSA-N	325.412	1.725	30	1	EDEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H](C(C)=O)[C@@H](O)[C@@]12C	2356671342	WMXSSRCBPAZAEH-PDSMFRHLSA-N	346.335	1.292	30	1	EDEF	
N#Cc1nc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2nc1C#N	587148127	BCDADFQTFIRATK-UHFFFAOYSA-N	339.246	1.723	30	1	EDEF	
N#Cc1nc2nc(CSc3ncccc3C(=O)O)[nH]c2nc1C#N	586969169	UGTOEDORQAUGDU-UHFFFAOYSA-N	337.324	1.482	30	1	EDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)CNCCc1ccccc1	29208607	ZHIFJZCQHQDLFT-AWEZNQCLSA-N	334.372	1.143	30	1	EDEF	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1cccnc1C#N	221636304	GKKQGCOCIWUAPF-UHFFFAOYSA-N	348.252	1.781	30	1	EDEF	
CCCn1c(N)c(C#Cc2cc(Cl)ccc2OC)c(=O)n(C)c1=O	587912686	VSAFRPHIEYGVPZ-UHFFFAOYSA-N	347.802	1.601	30	1	EDEF	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](Cc2ccc(C)cc2)cn1C	169339322	HHUBAGKUYOSTBJ-WMZOPIPTSA-O	346.451	1.352	30	1	EDEF	
COc1cc(OC)cc([C@H](SCC(=O)NO)P(=O)(O)O)c1	1857596541	XGGBDHVHUYHYBD-NSHDSACASA-N	337.290	1.119	30	1	EDEF	
COC1=C(I)C(=O)c2nc(C#N)ccc2C1=O	103269675	XYGFIIUGQQQTAU-UHFFFAOYSA-N	340.076	1.625	30	1	EDEF	
C[C@@H]1C[C@@H]2C[C@@H]3C=C4C(=O)C[C@@H](C[C@@H](O)C[C@H]3C=C2C1=O)OC4=O	2356539634	VCISIVPOGXNIMU-IKKURHKOSA-N	330.380	1.740	30	1	EDEF	
C#CCOc1ccc(C(=O)N[C@H]2CN(CC(C)C)CCC[C@@H]2O)cc1	2356825683	HTTLHWPGCHPSFB-OALUTQOASA-N	344.455	1.910	30	1	EDEF	
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)C1	34801782	ZCDHAHOTIYZFKF-HOTGVXAUSA-N	341.411	1.176	30	1	EDEF	
CC(C)C[C@@H](C(=O)NCC#N)c1csc(N2CCN(C)CC2)n1	82061776	CHDFRVGILZNKRE-CYBMUJFWSA-N	335.477	1.664	30	1	EDEF	
CC(C)C[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)NCC#N	82061176	YAJNNRPXFGBVHU-HNNXBMFYSA-N	326.400	1.963	30	1	EDEF	
N#C[C@@H]1CNC(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587594977	MBNDSBDRIZBGJO-MAZCYNQFSA-N	336.303	1.362	30	1	EDEF	
C/N=C(/NCCNCc1ccc(CN2CCCC2)o1)C(C#N)C#N	169714647	HWACYMSMQDHNBZ-UHFFFAOYSA-N	328.420	1.246	30	1	EDEF	
C=C(CO)C(=O)OC/C1=C\C[C@@H]2C(=C)C(=O)O[C@H]2C/C(CO)=C/CC1	34950471	JOUCMZSFDFFLDB-HNMSIVGPSA-N	348.395	1.595	30	1	EDEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(N1CCOCC1)C2=O	40403436	IUCLQYMYZXDEAJ-UHFFFAOYSA-N	330.340	1.080	30	1	EDEF	
O=[N+]([O-])C/C(=N/CCCn1ccnc1)Nc1ccc2c(c1)OCCO2	45254138	OSFSZURUJHAZQM-UHFFFAOYSA-N	345.359	1.832	30	1	EDEF	
C=C1C/C(=C/C)C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	238752697	FCEVNJIUIMLVML-ZROSAYKKSA-N	333.384	1.113	30	1	EDEF	
Cc1cc(NN/C=C2\C=CC(=O)C=C2O)nc(-n2nc(C)cc2C)n1	13119173	POCFUVWGCYHRAP-UKTHLTGXSA-N	338.371	1.969	30	3	EDEF	
C=C(C)C(Cl)=C=C1[C@H](O)[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@H]1O	2356790134	FEYOKMFCRWFDAK-SLDLGRGSSA-N	328.792	1.012	30	1	EDEF	
CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	73138370	OPWMXDRPYRMRMZ-UHFFFAOYSA-N	346.412	1.463	30	1	EDEF	
C[C@]12CC[C@H]3[C@@H](CC(=O)[C@]45O[C@H]4C(=O)CC[C@]35C=O)[C@@H]1CCC2=O	135679124	LDMWGQWQVHPSPE-XFTQAWKASA-N	330.380	1.657	30	1	EDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897579	YNWIYNATIPUZCY-BBWFWOEESA-N	346.383	1.867	30	1	EDEF	
CCOC(=O)c1ccccc1N/N=C(\C(=O)O)C(=O)C(F)(F)F	1857606391	FKOIGOOOYIIWID-NVMNQCDNSA-N	332.234	1.847	30	1	EDEF	
CC(=O)NC[C@H]1CN(c2ccc(-n3cc(C#N)cn3)c(F)c2)C(=O)O1	4394016	CNKRAEIVSKYEGR-ZDUSSCGKSA-N	343.318	1.344	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)[C@H](C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356419739	BRKFVUOHGCYTSO-OELWBGMCSA-N	346.379	1.346	30	1	EDEF	
Cc1ccc2c(c1)N/C(=C1/C=C(NC(=O)c3ncn[nH]3)C=CC1=O)O2	104026344	PUJRLRHLWWZYGG-GZTJUZNOSA-N	335.323	1.582	30	3	EDEF	
C=CCOc1c(Cl)cc(Cl)cc1S(=O)(=O)NCCO	61949622	OGARXJOFMPSGID-UHFFFAOYSA-N	326.201	1.829	30	3	EDEF	
C=C(CO)C(=O)O[C@H]1CCC(CO)=C2[C@H]3OC(=O)C(=C)[C@@H]3CC[C@]21C	238759720	ACBNGGPMOZZTFC-PWDMQXDWSA-N	348.395	1.427	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C	238733989	DMJJLZONBJLLFI-MEFWKTENSA-N	348.395	1.426	30	1	EDEF	
C#C/C=C\CCC[C@H](O)/C=C/C#CC#CCCCC#CC#C[C@H](O)CO	14770710	LJVSFZWRHGCGBU-KCLOANDXSA-N	348.442	1.800	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)C(=C(C)[C@H](O)C[C@@H]2O)[C@@H]2OC(=O)C(=C)[C@H]12	2356519728	NTCSHISKGXYZGN-NDSCJZJZSA-N	348.395	1.424	30	1	EDEF	
C#Cc1cnn(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)c1	28091330	OFQJYLHHQZOYDI-AWEZNQCLSA-N	342.330	1.454	30	1	EDEF	
C=C1[C@H]2CC[C@@]34[C@H]1[C@@]3(C2)[C@H](C(=O)O)[C@@H]1[C@@]2(C)C[C@@H](O)C[C@@]14OC2=O	257472134	LFUHRHARIGPIGN-HVZHBBGQSA-N	330.380	1.746	30	1	EDEF	endogenous,in-man
N#Cc1ccc(CS(=O)(=O)c2nnnn2-c2ccccc2)cc1	13815177	NOZWSNQNHKHQMX-UHFFFAOYSA-N	325.353	1.508	30	1	EDEF	
CCC[C@@H]1O[C@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(O)cccc1C2=O	15217876	AVCPRTNVVRPELB-FHGNATFXSA-N	328.320	1.951	30	1	EDEF	endogenous,in-man
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2	205787224	NHWJFZLFPBYAJL-UHFFFAOYSA-N	329.331	1.303	30	1	EDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2ccc(Br)o2)C1	1857620471	BRTDTLGCKAUVRN-IANOVSOISA-N	330.182	1.276	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)[C@@H]2C[C@H]2C1=O	101322717	MKTQQSFOHCYVKM-FKGLVLAHSA-N	341.367	1.569	30	1	EDEF	
CC(C)C[C@H](NC(=O)OCc1cccc([N+](=O)[O-])c1)C(=O)NCC#N	82065161	HGCVBNJYAPCPKJ-AWEZNQCLSA-N	348.359	1.875	30	1	EDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1[C@H](O)[C@@]3(O)OC2	85511451	PSVHVXLCVSKJGM-MHRDNBEJSA-N	348.439	1.405	30	1	EDEF	biogenic,in-vitro
C[C@H](NC(=O)[C@@H]1CCCC[C@H]1S)C(=O)N1CCC[C@H]1C(=O)O	142412785	GUCVFMVKCYXYNT-WHOHXGKFSA-N	328.434	1.055	30	1	EDEF	
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	13326246	GMSCGNDWWHJSIY-UJAQHVGQSA-N	346.379	1.298	30	1	EDEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@](C)(O)C1=O)[C@@H](O)[C@@]3(C)O)C2(C)C	2356384559	ULTLCEHKKUQPKL-ORKJJXJFSA-N	332.440	1.987	30	1	EDEF	
C[C@@]12C(=O)C=C[C@@H](O)[C@@H]1[C@@]1(C)C[C@H](c3ccoc3)OC(=O)[C@@H]1C[C@@H]2O	2356393498	LKTKRRBZVXIDAL-LLHHCOGYSA-N	346.379	1.777	30	1	EDEF	
COc1cccc(S(=O)(=O)[C@H](C)/C=C(C)/C=C/C(=O)NO)c1	66112325	NQOXNKIPDJUKPY-YLBKSJHGSA-N	325.386	1.865	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)CO1)C[C@H](C)[C@@H]1C=CC(=O)[C@]12C	95911337	HYVUWERGUOTBGK-HBFDNHOLSA-N	346.379	1.586	30	1	EDEF	biogenic,in-vitro
NS(=O)(=O)c1ccc(/N=C/c2cc3ccccc3[nH]c2=O)cc1	95593613	BAQZNQLEETUPEG-VCHYOVAHSA-N	327.365	1.926	30	1	EDEF	
C=C(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	27620575	QIDVWVCHOTYZJK-UHFFFAOYSA-N	331.347	1.739	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897583	YNWIYNATIPUZCY-IKGGRYGDSA-N	346.383	1.867	30	1	EDEF	
C=CCC(CC=C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	13520774	COMDPQPBGQXLMK-UHFFFAOYSA-N	325.386	1.865	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(-c2ccccc2)c1	169310690	XLDGEWVOCOXLNE-INIZCTEOSA-N	334.379	1.993	30	1	EDEF	
O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	169692348	VKYNYPBNPCWUIW-OVCWJIGOSA-N	327.296	1.575	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	2356468691	MXAGCNDUEYTGPZ-XKYIMKMXSA-N	336.428	1.833	30	1	EDEF	
C[C@@H]1CC[C@@H]2C3=C(C[C@@H](O)[C@@]2(O)C1)C(=O)c1c(O)cccc1C3=O	2356718334	RNPXALRMZYVFTN-CGLKZPCWSA-N	328.364	2.000	30	1	EDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)(C[C@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O	257796253	ZRNQDBNUGCCKBO-NPVSRSSCSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
N=C1c2cccnc2N(O)C(=O)[C@@H]1C(=O)NCc1ccc(F)cc1F	263620669	KQQAEMXQZXBXSU-LBPRGKRZSA-N	346.293	1.396	30	1	EDEF	in-vitro
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	169694031	VKYNYPBNPCWUIW-ZITXMIAFSA-N	327.296	1.575	30	1	EDEF	
COC(=O)C[C@@]1(O)C=CC(=O)C[C@@H]1NC(=O)C=Cc1ccccc1	2356417284	WTPJVIGCNHPGKJ-YJBOKZPZSA-N	329.352	1.008	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@]2(C)[C@H](C(=C)C=C[C@H]2O)[C@@H]2OC(=O)C(=C)[C@H]21	2356633161	ZLJBTJFASBJQRD-WLQXYJQWSA-N	346.379	1.058	30	1	EDEF	
C[C@@]12CC[C@H]3[C@@H](C[C@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]1(O)CCC2=O	2356750828	GYJNAHSPSGNXIF-AXJDZLLISA-N	334.412	1.144	30	1	EDEF	
COc1cccc(S(=O)(=O)[C@@H](C)/C=C(C)/C=C/C(=O)NO)c1	66112324	NQOXNKIPDJUKPY-YXGSXZHSSA-N	325.386	1.865	30	1	EDEF	
COc1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1	72123514	ISJJBZJDLBJENE-UHFFFAOYSA-N	344.356	1.866	30	1	EDEF	
COc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)cc1	82064481	RZNQCAVXTDJRMA-KRWDZBQOSA-N	337.379	1.676	30	1	EDEF	
C[C@H](/C(O)=N/CCCO)N1Cc2ccc(-c3ccnn3C)nc2C1=O	82083835	GTFBVDYAMBTXLH-LLVKDONJSA-N	343.387	1.165	30	1	EDEF	
CC(C)N(/C=N\c1ccn([C@@H]2C[C@H](F)[C@H](CO)O2)c(=O)n1)C(C)C	53151303	GYFKTPHLEZJCMH-SNXDCQSFSA-N	340.399	1.640	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)[C@@H](O)C[C@@H]2[C@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	104371835	BQOOPWCLYXZXSL-CKGXJNMJSA-N	348.395	1.251	30	1	EDEF	in-man
C#CC=C[C@H](O)CCCC=CC#CC#CCCCC#CC#C[C@@H](O)CO	2356751756	MCGQEEDLOVPSRE-XZOQPEGZSA-N	348.442	1.800	30	1	EDEF	
O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)S[C@@H]3C1	43120391	UIEZBUHEBCJAMR-DDBGAENHSA-N	337.404	1.761	30	1	EDEF	
CN1CCN(c2nc(N)nc3[nH]c(-c4ccc(C#N)cc4)cc23)CC1	95593740	RZQJQMRPNLJMJL-UHFFFAOYSA-N	333.399	1.831	30	1	EDEF	
CCOC(=O)[C@@H]([C@H]1CCCc2nc3nc(O)nc(O)c3cc21)[N+](=O)[O-]	587556592	XSANHSILRXVGEX-WRWORJQWSA-N	348.315	1.064	30	1	EDEF	
CC(=N)N1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]12	100664679	LRKZMAAORIFJMH-MZBWOGCUSA-N	330.384	1.285	30	1	EDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	28604471	KBVWVTALQRTCEM-JKSUJKDBSA-N	333.432	1.545	30	1	EDEF	
CCCS(=O)(=O)N1N=C(OS(C)(=O)=O)C[C@H]1c1ccccc1	27882466	APTCAOUCJWKUDQ-LBPRGKRZSA-N	346.430	1.463	30	1	EDEF	
COCC(=O)N[C@@H](Cc1ccc(C#Cc2ccccc2)cc1)C(=O)O	26832789	BRZQWGMBJRTGOR-SFHVURJKSA-N	337.375	1.845	30	1	EDEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(O)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21	2356572393	ZWBCHKNHAZXPCM-RMWBKXBUSA-N	346.379	1.956	30	1	EDEF	
C=C(C)[C@@H]1CC(=O)C[C@@H]2O[C@](C)(CC2=O)C[C@@H]2C=C(C(=O)O2)[C@@H](O)C1	49111498	QDMRQKFXHGJLIZ-BOFVXQRXSA-N	348.395	1.651	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(OC(F)(F)F)cc1	84602453	HOTVTJAOELXOOP-NSHDSACASA-N	341.289	1.830	30	1	EDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1	95897584	YNWIYNATIPUZCY-ZACQAIPSSA-N	346.383	1.867	30	1	EDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CC3)cc2)[C@@H]1CO	95897849	OLZLVTVKRWGCKS-WSTZPKSXSA-N	337.423	1.189	30	1	EDEF	
CN(C)S(=O)(=O)c1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)o1	586931094	KKMZZBVCGLVRDZ-UHFFFAOYSA-N	341.352	1.817	30	1	EDEF	
Cc1c(O)ccc2c1[C@](CO)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963465229	AEHOOEHOBOZVGI-KXBFYZLASA-N	338.363	1.407	30	1	EDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)[C@H]2C[C@@H]2C1=O	100913564	MKTQQSFOHCYVKM-UOVKNHIHSA-N	341.367	1.569	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](C(=O)C(=CCO)CO)CC(C)=C1CC=C(C)[C@H]12	2356568048	DYOLWJHGBLMXRV-YWTNHNAXSA-N	344.407	1.867	30	1	EDEF	
CCCCCCC[C@H](O)C=C[C@@H]1[C@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	2356660970	XDVNOKOPZHBIMT-RBUCKAEESA-N	325.405	1.055	30	1	EDEF	
COC1=C(Br)[C@H]2O[C@@]2(CC(N)=O)C=C1Br	2356802881	WMVNVZRAZRSMDQ-RKDXNWHRSA-N	338.983	1.545	30	1	EDEF	
O=C1C2=C3[C@@H]4c5c(c[nH]c51)CCN4[C@H]1C[C@@]34C[C@@H](N2)SC4=CC1=O	2356866848	WHWVGZSBCXVEFS-XMZREFBCSA-N	337.404	1.656	30	1	EDEF	
COC1=C(OC)C(=O)C([C@@H]2COc3cc(O)c(OC)cc3C2)=CC1=O	85558703	XDEVYLGKNCZNFQ-JTQLQIEISA-N	346.335	1.535	30	1	EDEF	
C[C@](CCc1ccc(OCC2CC2)cc1)(C(=O)NO)S(C)(=O)=O	169686457	KRZQLQAHWQEMBO-INIZCTEOSA-N	341.429	1.717	30	1	EDEF	
C=C(C)[C@H]1CC(=O)C[C@@]23O[C@]4(C)C[C@@H]5OC(=O)[C@@H]([C@@H]5[C@@H]4C2=O)[C@@H]3C1	166757770	DIIDNULUYBIJPD-IFUZRCJVSA-N	330.380	1.836	30	1	EDEF	
C/C=C(/C)C(=O)OC[C@H]1C2=C(C=CN1C=O)C(=O)C(C)=C(OC)C2=O	85834868	VRZJVUPPQWDFAC-PRFOUVDFSA-N	345.351	1.219	30	1	EDEF	
C/C(=N\NC(=S)NNC(=S)Nc1cccnc1)c1ccccn1	13650687	LUDRGCHHXPBJSJ-VCHYOVAHSA-N	345.457	1.566	30	1	EDEF	
CC(C)(NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1	13679174	XUDJEDOIMGXNTK-INIZCTEOSA-N	342.443	1.532	30	1	EDEF	
CN(O)C(=O)CS[C@H](c1ccc(F)c(F)c1)P(=O)(O)O	96284907	OLMCJFHPDFCFTI-SNVBAGLBSA-N	327.245	1.722	30	1	EDEF	
C[C@]1(c2nc3nc(C#N)c(C#N)nc3[nH]2)Cc2ccc(F)cc2C(=O)O1	587173851	KEGGUEZZGNRVTJ-QGZVFWFLSA-N	348.297	1.864	30	1	EDEF	
CN(CCC[C@@H](C=O)NC(=O)OC(C)(C)C)C(=O)C(F)(F)F	13588606	YNWMYUYBZIPITM-VIFPVBQESA-N	326.315	1.880	30	1	EDEF	
COC1=C(C)C(=O)c2c(c(COC(=N)O)c3n2C[C@@H]2[C@H]3[N@]2C)C1=O	1857564611	FSJQMPDKDHPEJH-LPVDOIAESA-N	331.328	1.166	30	1	EDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)ccc1=O	3783077	RIBYSHCVSQIIJE-CVEARBPZSA-N	327.340	1.304	30	1	EDEF	investigational
C=C(C)C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@H](C[C@@H]3OC(=O)C(=C)[C@@H]31)O2	2356651380	MFOWZFZXFMFYTH-LVQVYYBASA-N	330.336	1.774	30	1	EDEF	
CC1=C2C(=O)C=C(COC(=O)C(=O)O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1	2356720602	DLXJJCZRGOSZAZ-UVJIQFMESA-N	334.324	1.028	30	1	EDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2C=CC1=CCOC1=O	2356756451	HGHDAOIFBYJURD-XLQBFBSWSA-N	348.439	1.981	30	1	EDEF	
C[C@@H]1C[C@@H]2C[C@H]3/C=C4/C(=O)C[C@H](C[C@@H](O)C[C@H]3C=C2C1=O)OC4=O	238743285	VCISIVPOGXNIMU-KNUWVYOVSA-N	330.380	1.740	30	1	EDEF	
O=C([C@H]1CSC(c2cccc(O)c2O)=N1)N(O)CCc1cnc[nH]1	14421810	GBKVAPJMXMGXJK-LLVKDONJSA-N	348.384	1.143	30	1	EDEF	biogenic,in-vitro
COC1=C2c3ccc(OC)c(=O)cc3[C@@H]3C[C@]4(C)[N@@]3[C@@]24C=C(O)C1=O	2356336303	JHQXILBWKAUJFN-NWJJKOQUSA-N	339.347	1.709	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1C[C@@H]2C(=C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]2C1=C	2356387391	RIFOVMPSSRBHJS-JUTUNNCASA-N	348.395	1.138	30	1	EDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CF	215748046	WXSRVVZLLPDJNW-QGZVFWFLSA-N	347.321	1.253	30	1	EDEF	
O=C(NCCS)/C(Cc1ccc(O)c(Br)c1)=N/O	30741113	PCQQFHBCWBFDEF-NTEUORMPSA-N	333.207	1.573	30	1	EDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@@]12C=CC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	70454936	RAXXBLUAHMNNDW-MHKXYFPYSA-N	330.380	1.912	30	1	EDEF	biogenic,in-vitro
C#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)CO3)c1	149294565	DIRWESJSDUWFGE-FQEVSTJZSA-N	347.374	1.679	30	1	EDEF	
N#C[C@H]1CCOC[C@@H]1n1cc(C(N)=O)c(Nc2ccnc(F)c2)n1	204977619	GGUONJQHHUWSQC-SKDRFNHKSA-N	330.323	1.361	30	1	EDEF	
CSCC[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(N)=O	26495296	OFMAEPPAMWAPPB-QWHCGFSZSA-N	326.487	1.498	30	1	EDEF	
COc1cc(O)cc(C)c1[C@@H]1CN[C@H](C(=O)N2CCC[C@H]2C#N)C1	28714256	WCSWENASDXUAOL-YDHLFZDLSA-N	329.400	1.669	30	1	EDEF	
O=C(CCCCNC(=O)c1csc(-c2cscn2)n1)NO	147366522	WZTICOBESMFADK-UHFFFAOYSA-N	326.403	1.672	30	1	EDEF	
Cc1nccc2[nH]c(CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc12	586928582	DOHKNGOJVKZRRW-UHFFFAOYSA-N	341.396	1.959	30	1	EDEF	
C/C(=N/C[C@H]1CCCO1)c1c(O)nc(=O)n(-c2ccccc2C)c1O	1779673488	KKNBYACIZSYDGN-CQLSMYGBSA-N	343.383	1.940	30	1	EDEF	
N#CC1(C(=O)N2CCC[C@]23CCN(c2ncnc4[nH]ccc24)C3)CC1	169699019	QTGVBNCYIIHLIO-GOSISDBHSA-N	336.399	1.833	30	1	EDEF	
C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1C1=C(C[C@](C)(O)C1=O)[C@H](O)[C@]3(C)O)C2(C)C	2356384557	ULTLCEHKKUQPKL-GECRJFHESA-N	332.440	1.987	30	1	EDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NO)c2cc(F)ccc21	66101815	ZCYLQKSUFIDKNM-VBKFSLOCSA-N	339.396	1.029	30	1	EDEF	
COC1=C(c2ccc(O)c(O)c2)C(=O)c2cc(O)cc(O)c2C1=O	238751068	JDVYDLBGIVTDNT-UHFFFAOYSA-N	328.276	1.946	30	1	EDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1ccc2c(c1)OCO2	95898214	NUSFKYNBTAYYBW-HDMKZQKVSA-N	336.347	1.908	30	1	EDEF	
CC(C)(C)C(=O)ONC(N)=CS(=O)(=O)c1ccc(Cl)cc1	1857618868	GMPICVOALIRAKJ-UHFFFAOYSA-N	332.809	1.965	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](CO)NC1=O	102993876	QIODLACTMHCZRD-MZLJFPOFSA-N	339.395	1.579	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@@H]43)nc2n(CCC)c1=O	117212889	OQCJPFYWFGUHIN-BDWDCIJZSA-N	344.415	1.597	30	1	EDEF	
Cc1ccn2cc(COc3ccc(/C=N/NC(=N)N)cc3)[n+](C)c2c1	26828402	FXCDXBHYLUTPPF-UFFVCSGVSA-N	337.407	1.468	30	1	EDEF	
CCc1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1	13470468	VUTZKKVIVKWHMG-UHFFFAOYSA-N	344.396	1.665	30	1	EDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@@]3(C)CO3)=C/C[C@H]12	13838386	LOUNGXZNOZNTTI-DIUYEHLQSA-N	348.395	1.835	30	1	EDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	62235267	JLJLRLWOEMWYQK-RUKLDZNYSA-N	348.395	1.251	30	1	EDEF	in-man
NC(N)=N/N=C\c1c(-c2cccc([N+](=O)[O-])c2F)nc2sccn12	73293881	NYOMGULVYWUWGN-FMQZQXMHSA-N	347.335	1.717	30	1	EDEF	
C=C1[C@H]2C[C@@H]3[C@H]4N(C)C[C@]5(C)CCC[C@]46[C@H]([C@H]2O)[C@]3(CC(=O)[C@H]56)[C@@H]1O	255235326	MMQZPMWTIRWJLO-CREUSWSFSA-N	343.467	1.610	30	1	EDEF	
O=C(O)c1cc(-c2ccc(/C=N/n3cc(O)[nH]c3=O)s2)ccc1O	169727428	OYJQJGRIGNNMIU-OMCISZLKSA-N	345.336	1.897	30	1	EDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12OC(=O)[C@@](C)(C[C@H](O)[C@@H]1O)[C@H]2[C@@H]3C(=O)O	104378492	ZRNQDBNUGCCKBO-BOXDVVBOSA-N	348.395	1.107	30	1	EDEF	in-man
CN(C)C(=O)O[C@@H]1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101349640	ULSJBMHQIJSBFG-XFIYOXNOSA-N	348.447	1.346	30	1	EDEF	
C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CCOCC3)C(=O)O[C@@H]1C2	82051911	KNKBZPCJEWBZMS-INRFCZIPSA-N	335.444	1.846	30	1	EDEF	
C=CCN1C(=O)C(Cc2ccc(O)c(O)c2)C(=O)N(CC=C)C1=O	299867227	XSNODCUYLIJYLU-UHFFFAOYSA-N	330.340	1.419	30	1	EDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1[C@@H](O)[C@@H]1NC(=O)[C@H](C)NC1=O	299866910	WWTLLWSFFUIRKA-NZVBXONLSA-N	341.411	1.668	30	1	EDEF	
COC(=O)[C@H]1C[C@@H](C(=O)OC)[C@H]2ON=C(c3ccc(C#N)cc3)[C@@H]12	653794099	MYIKFPIRJGEILL-KYEXWDHISA-N	328.324	1.259	30	1	EDEF	
C=C(CO)C(=O)O[C@H]1CC(=C)[C@H]2CC(=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12	15060027	MSTZNVVCBOEAGA-VFTHGPRRSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
COC1=C(Br)C(=O)[C@@]2(CO2)C(OC)=C1Br	28652066	JTEYJJGDFOTOQE-VIFPVBQESA-N	339.967	1.844	30	1	EDEF	
COC(=O)CC1(O)C=C(Br)C(=O)C(Br)=C1	238778729	LUIBLMVUZOTDRB-UHFFFAOYSA-N	339.967	1.421	30	1	EDEF	
C#C/C=C/[C@@H](O)CCC/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO	14770729	MCGQEEDLOVPSRE-DQGURAQRSA-N	348.442	1.800	30	1	EDEF	
O=C1C=CC2=c3c(O)c(O)c4c(c3-c3ccc(O)c1c32)C(=O)CCC=4O	2356343392	OUNYSCWQQTYHSU-UHFFFAOYSA-N	348.310	1.378	30	1	EDEF	
CC(=NNC(=S)N1CCN(c2ccccn2)CC1)c1ccccn1	254042275	DMHZABFBJXEDGZ-UHFFFAOYSA-N	340.456	1.897	30	3	EDEF	
CC(=O)O[C@]12C[C@H]3C[C@H](CC(NCC(=O)N4CCC[C@H]4C#N)(C3)C1)C2	100957008	WBNMIQDSUPJJAH-GAHALVHRSA-N	345.443	1.745	30	1	EDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1/C(=N/O)[C@@H](O)[C@@]2(C)[C@@]12CO2	27656525	IEOAUKTZIFIZRB-YTMWMUAXSA-N	337.372	1.023	30	1	EDEF	
C[C@H]1CC/C(=N\Nc2ccc(O)cc2)c2ncc(C(=O)O)c(=O)n21	38153699	NSPASPOEVWQKMJ-STJSCAKDSA-N	328.328	1.818	30	1	EDEF	
CC(C)N1CCN(CCN2CCN(c3cccc(C#N)c3)C2=O)CC1	43024055	LVPCPZRNWKXHTK-UHFFFAOYSA-N	341.459	1.826	30	1	EDEF	
COc1ccc(OC)c([C@@H](C#Cc2c(C)nc(N)nc2N)OC)c1	45289975	CJBZIFQRSVRAHN-OAHLLOKOSA-N	328.372	1.706	30	1	EDEF	
CCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	95553118	QIUFMGJLFOWBPL-RGDJUOJXSA-N	333.450	1.274	30	1	EDEF	
CCCCCCC[C@@H](CC(=O)O)O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]1O	169622909	ULYNCQBACUVFJM-HGWSZMDSSA-N	334.409	1.034	30	1	EDEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cncn1C	28871162	OUTSXZNLLFOFRA-OVCLIPMQSA-N	337.361	1.291	30	1	EDEF	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)c1ccncc1C#N	221635262	XEXGCHKOVPKTKF-UHFFFAOYSA-N	348.252	1.781	30	1	EDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=CC(=O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	238768023	HOHSTRYJPSAWAN-ZEYPBPTQSA-N	348.395	1.568	30	1	EDEF	
CCC1(O)CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	149150172	GTWXIJHDLBDFAA-UHFFFAOYSA-N	337.427	1.903	30	1	EDEF	
C=C(CO)C(=O)O[C@@H]1CC(=C)[C@@H]2CC(=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	257486912	MSTZNVVCBOEAGA-BMQFZULRSA-N	344.363	1.266	30	1	EDEF	endogenous,in-man
N#Cc1ccc(-c2nc(N)[nH]c(=O)c2I)cc1	29546441	STPDVZVNQUGUEP-UHFFFAOYSA-N	338.108	1.495	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@H](O)[C@H]3[C@]64C[C@@H](O)C5	2356570842	XNFQUGPVHYJHHZ-LJXKQKKQSA-N	331.456	1.060	30	1	EDEF	
C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@]1(O)CO[C@H]3C1	2356721926	SNZSZUZAZMJWIW-REBZHTEESA-N	348.395	1.668	30	1	EDEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)C=C[C@H]2O[C@@]12COC(=O)c1ccccc1	135686803	WJYFLYDUGXWVMP-XLMAVXFVSA-N	346.335	1.414	30	1	EDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2C(=O)c3ccncc3C2=O)[C@@H]1O	40949329	SDPXDXXATHVSGC-CVEARBPZSA-N	349.346	1.822	30	1	EDEF	
CC(=O)C1=C[C@@]23C[C@@H](C1)[C@H](O)n1c2c(c2ccccc21)CCNC3=O	85974548	WFZGNGSVHARYTE-ORPRQENYSA-N	336.391	1.981	30	1	EDEF	
Cc1ccc(C(=O)N/C(S)=N\NS(=O)(=O)c2ccccc2)cc1	2064499	CFBLQGYTXNKODL-UHFFFAOYSA-N	349.437	1.904	30	3	EDEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2C[C@@H]32)C1=O	169365760	YXFMASNVZMRTIE-BPSOITPJSA-N	327.340	1.168	30	1	EDEF	
CCC[C@@H]1O[C@H](CC(=O)O)C[C@@]23O[C@]12C(=O)c1cc(O)ccc1C3=O	2356473481	HHZQTKVPSKFGTN-AFRIBQCYSA-N	346.335	1.711	30	1	EDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)c1ccc(C=O)n1C)C(C)C	40952636	UPCQARHTGIPCQK-BBRMVZONSA-N	349.431	1.322	30	1	EDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cncc([N+](=O)[O-])c3[nH]2)C1=O	587040108	ZWDBIXNJFIFVFX-SECBINFHSA-N	333.329	1.659	30	1	EDEF	
N#C/N=C(/NCCCCc1c[nH]cn1)NCCCc1ccncc1	48999486	VDQXTAAYTDBOTM-UHFFFAOYSA-N	325.420	1.776	30	1	EDEF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C#CC(C)(C)C)cc1	45254028	RMLYRMILRUWXCL-QGZVFWFLSA-N	330.428	1.852	30	1	EDEF	
CC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	95871497	GPCXUSSJOICDSP-GGPKGHCWSA-N	340.423	1.212	30	1	EDEF	
CCc1ncnc(NC)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1	169697500	NXVNOMWPZFJISK-UHFFFAOYSA-N	345.428	1.555	30	1	EDEF	
C=C1[C@H]2C=C[C@H]3[C@@]45CO[C@@H](O)[C@H]4C(C)(C)CC[C@H]5OC(=O)[C@@]3(C2)[C@@H]1O	2356631182	SALXTEMFWBBTBS-ZFAVNPLQSA-N	346.423	1.792	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCC(=O)N1CCc2ccsc2C1	40955184	FOPMZDZFMUZMNG-KBPBESRZSA-N	346.456	1.255	30	1	EDEF	
CNC(=N)NC[C@]1(C)[C@H]2CC[C@@H](C)[C@@]13C[C@H](C=O)C(C(=O)O)=C3C2	2356589863	VTOXRCVJIZRFNI-KRDXEEKKSA-N	333.432	1.773	30	1	EDEF	
C=C1C[C@]23C[C@@]4(O)[C@@H]5[C@@]6(C)C[C@H](O)C[C@]57[C@@H]([C@H]2[C@@H](O)[C@H]1C[C@H]37)N4C6	255224582	KXIKXHXMNJBYBP-IZUOMIDXSA-N	329.440	1.113	30	1	EDEF	
C#CCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)OCC#C	169336840	XGYVCWIWJAORIO-HNNXBMFYSA-N	343.335	1.024	30	1	EDEF	
CC1(C)S[C@H]([C@H](C=O)/N=C/N2CCCCCC2)N[C@@H]1C(=O)O	103538961	GIESTXBEHWEDNC-CKNHRNGNSA-N	327.450	1.353	30	1	EDEF	in-vitro
CN(C)CCO/N=C1\C(=O)c2c(nc3ccccn23)-c2ccncc21	96933180	HAAWFVRSRHCADE-PGMHBOJBSA-N	335.367	1.875	30	1	EDEF	
C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@H]3OC(=O)[C@@]1(C)[C@H]23	238740135	QELCTFSESIMBGF-UIQCIZMRSA-N	348.395	1.870	30	1	EDEF	biogenic
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(CC(=O)NCC#N)CC1)O2	587395511	NLEPSGBITLYVRE-UHFFFAOYSA-N	342.399	1.017	30	1	EDEF	
C[C@H](Nc1c(NCCCCCC(=O)NO)c(=O)c1=O)c1ccccc1	1857767512	IGBHNNFWJLUBKS-LBPRGKRZSA-N	345.399	1.933	30	1	EDEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](CC(C)=CC(=O)[C@H](O)CC(=O)C1)[C@@H]2O	2356339163	GXIMRISCJWUCIN-GQAVTEOGSA-N	348.395	1.411	30	1	EDEF	
N[C@@H](C[C@H]1C/C(=N\[C@H]2C[C@@H]2c2ccccc2)C(O)=CC1=O)C(=O)O	103558847	QDTWKLJWNHRCPJ-BKGONHPWSA-N	328.368	1.816	30	1	EDEF	in-vitro
C=C1[C@H](O)[C@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778355	RLZBXKKKLIYURW-YTCVQMCVSA-N	348.395	1.107	30	1	EDEF	endogenous,in-man
NC(=O)[C@]1(c2cccc(OCc3ccccc3)c2)C[C@H]1C(=O)NO	29135468	NIKMJLUIYYZWFB-YJBOKZPZSA-N	326.352	1.514	30	1	EDEF	
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCO[C@@H](CN)C4)c23)c1	73385956	GQCAEIXYYAWGMT-AWEZNQCLSA-N	334.383	1.660	30	1	EDEF	
N#C[C@H]1CC[C@H](O)C[C@H]1n1cc(C(N)=O)c(Nc2ccccc2)n1	221167852	UGSKHTPSJYLBMM-OSAQELSMSA-N	325.372	1.951	30	1	EDEF	
C=CC(C)(C)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587955468	PHRLJQJSKNJJLZ-UHFFFAOYSA-N	342.443	1.777	30	1	EDEF	
N#CC1CN(C(=O)[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1	1772619182	GXDMJSNTHGYFCI-JOCQHMNTSA-N	349.398	1.861	30	1	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN3[C@@H](C)CO[C@H]1[C@H]23	52996712	NAYQCDKLRTWKAJ-AUYAEMIRSA-N	336.363	1.159	30	1	EDEF	
N/C(=N\O)c1ccc(-c2cncc(-c3ccc(/C(N)=N/O)cc3)n2)cc1	96938467	DOTLMJGAKUHPKD-UHFFFAOYSA-N	348.366	2.000	30	1	EDEF	
O=C(CCCCCCCOC(=O)c1cccc2c1no[n+]2[O-])NO	473095764	XRDGYKCTCGTMKR-UHFFFAOYSA-N	337.332	1.464	30	1	EDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@H]1C(C)(C)C=CC2=O	169344194	RTIKCEKESDRWAE-BLZHMKQRSA-N	344.407	1.389	30	1	EDEF	
Cc1c(/C=N/NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no[n+]1[O-]	1857568104	SRCKOJXINNQJPM-OQLLNIDSSA-N	338.389	1.226	30	1	EDEF	
CC1=C(O)C(=O)C(COCC2=C(C)C(=O)C(C)=C(O)C2=O)=C(C)C1=O	86031076	ZCELHYIKICOTMW-UHFFFAOYSA-N	346.335	1.604	30	1	EDEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CNC[C@@H]34)cc2)cc1	95794924	OUKAGPBTRJAGIF-BJLQDIEVSA-N	333.391	1.484	30	1	EDEF	
N#Cc1nc2nc(-c3cccnc3SCC(=O)O)[nH]c2nc1C#N	586967801	FKVIFWJIJBPKTO-UHFFFAOYSA-N	337.324	1.335	30	1	EDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)([C@@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)O	39205612	ZGHAVKULRAPSKM-NRESNZGCSA-N	348.395	1.107	30	1	EDEF	biogenic,in-vitro
O=C(CCN(CCc1ccccc1)S(=O)(=O)c1ccccc1)NO	95562099	GFMGOVIOTWUPRP-UHFFFAOYSA-N	348.424	1.816	30	1	EDEF	
O=C1C=CC(Br)=C/C1=C\NN1C(=O)CSC1=S	13122798	ZJUIFRXDEPEBKA-GQCTYLIASA-N	331.216	1.653	30	3	EDEF	
CCCNCC1=C(F)C=C2C(=O)C(C(=O)O)=CN(C3CC3)[C@H]2[C@H]1F	28868140	HKRZQHGPIIHIJN-LSDHHAIUSA-N	338.354	1.872	30	1	EDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O	84634886	ITOMCYUUMZACPR-OAHLLOKOSA-N	348.410	1.572	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21	238765548	MXAGCNDUEYTGPZ-CSYSXAAASA-N	336.428	1.833	30	1	EDEF	
CCCn1c(=O)c2[nH]c([C@@H]3C[C@H]4C[C@@H]3[C@@H]3O[C@H]43)nc2n(CCC)c1=O	5114731	OQCJPFYWFGUHIN-VGYDOTAVSA-N	344.415	1.597	30	1	EDEF	
N#C[C@@H]1CCCN1C(=O)CNCCNc1ccc(C(F)(F)F)cn1	13522742	BVNLLVGIMUHYEZ-LBPRGKRZSA-N	341.337	1.616	30	1	EDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N1CCNCC1)=CCC[C@@]1(C)O[C@@H]21	1857621953	PBSODCYHRZXIMC-IUVQAAGXSA-N	346.427	1.174	30	1	EDEF	
C=C1[C@H]2CC[C@H]3[C@](C2)([C@H]1O)[C@@H](C(=O)O)[C@H]1[C@@]32CC[C@@H](O)[C@]1(C)C(=O)O2	104365839	RLZBXKKKLIYURW-DAHYCCIVSA-N	348.395	1.107	30	1	EDEF	in-man
COC1=C[C@@]23CCN[C@@H](Cc4cc(OC)c(OC)cc42)C3=CC1=O	15216559	LWFVBGFZXDDOHQ-LIRRHRJNSA-N	327.380	1.899	30	1	EDEF	biogenic
N#C[C@@H]1CNCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220684822	STESOHCCQWQSDI-YGRLFVJLSA-N	328.351	1.539	30	1	EDEF	
N#Cc1cccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12	586929621	GFYCJSHDPLKHKB-UHFFFAOYSA-N	326.381	1.867	30	1	EDEF	
N#Cc1nc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2nc1C#N	587174515	KDKLLEJYIVKBKD-LLVKDONJSA-N	346.329	1.959	30	1	EDEF	
O=C1C=Cc2c/c(=C3\NC4=C(CCc5ccccc54)S3)c(=O)oc2=C1	13126463	GQWDOZKMVBXXSH-CYVLTUHYSA-N	347.395	1.733	30	3	EDEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)[C@]1(O)CCC2=O	153271926	GYJNAHSPSGNXIF-LSOYPGBFSA-N	334.412	1.144	30	1	EDEF	
COc1cc(OC)cc([C@@H](SCC(=O)NO)P(=O)(O)O)c1	1857596540	XGGBDHVHUYHYBD-LLVKDONJSA-N	337.290	1.119	30	1	EDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(Cl)cc1	2356301064	YYWGTVLNPNAIHS-VNHYZAJKSA-N	338.860	1.962	30	1	EDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@H]3OC(=O)[C@]4(C)CC[C@@H]5C[C@]5([C@H]34)[C@]2(O)C(=O)C1	2356418172	BUKXEXVZJPKXME-HMNFOVQUSA-N	344.407	1.532	30	1	EDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2ccc(O)cc2)s1	28455637	DMLXXZIAQFJLBH-GIDUJCDVSA-N	345.344	1.998	30	1	EDEF	
C=C[C@]1(O)CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(O)nc2ccccc12	2356473365	CKTWUPKTWOKVDJ-MNXTYGCHSA-N	326.396	1.985	30	1	EDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@H]2[C@H](O)[C@H]1[C@H](O)[C@H]3[C@]64CC(=O)C5	2356754566	OAAYLXMGYIEWPR-LRRGAIGDSA-N	329.440	1.268	30	1	EDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@H]4CC(=O)[C@@]32CO4)[C@@H]1O	40866140	ZVTIMIWZIJWASI-QIGNSDIUSA-N	346.423	1.264	30	1	EDEF	
C=C(C)C(=O)O[C@H]1CC[C@]2(CO2)[C@@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@@H](O)C[C@@]12C	238739570	IRIGQRYPRJUOFS-HZBHIOGJSA-N	348.395	1.522	30	1	EDEF	
N=C(N=C(NO)c1nonc1N)c1ccccc1Br	653691215	HDYLCWNDSFRJJQ-UHFFFAOYSA-N	325.126	1.165	30	1	EDEF	
CCCCCCCC=CC(=O)N[C@@H]1C[C@]2(O[C@@H]1O)C(=O)C=C[C@H]1O[C@H]12	2356451144	UPQMGPGUBWPRQV-ACJWMLNOSA-N	349.427	1.772	30	1	EDEF	
C=C1C[C@@](COc2cc(C(=O)O)n(C)n2)(c2ccccc2)OC1=O	26728655	VTCBZUJXZPRWTF-QGZVFWFLSA-N	328.324	1.896	30	1	EDEF	
C[C@]1(/C(O)=N/Cc2cccnc2)CCC(=O)N1CCN1CCOCC1	20152392	DZMMIQGFVYUNDG-GOSISDBHSA-N	346.431	1.251	30	1	EDEF	
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)c2ccccc2)ccc1F	14946086	BMHYZABJTWKYPO-CQSZACIVSA-N	338.360	1.659	30	1	EDEF