smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1C(=O)/C(=C/c2ccc(N(C)C)o2)C(=O)NC1=S	408912777	RZDDZGQYLNIZMO-SOFGYWHQSA-N	279.321	0.602	10	40	CCCB	
CC[C@@H](C)[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716048	OXOCXUDGVVWWDB-APPZFPTMSA-N	285.296	0.795	10	40	CCCB	
Cn1c(=O)c2[nH]c(/N=N/N3CCCCC3)nc2n(C)c1=O	1691234	RQGWQNHUKBEGFE-FOCLMDBBSA-N	291.315	0.445	10	40	CCCB	
O=C1CSC(=S)N1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O	100326979	ZCUDFBWMQUMDIC-SQEXRHODSA-N	294.357	0.569	10	40	CCCB	
Cn1c(=O)c2c(nc(Cc3ccc(N)cc3)n2C)n(C)c1=O	1652986	OSKJFYYILYDPAQ-UHFFFAOYSA-N	299.334	0.144	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@H]1O	4825073	GCTRYQSKALFXJD-VQVTYTSYSA-N	276.260	0.367	10	40	CCCB	
O=C(Cn1ccccc1=O)NCc1ccccc1O	97000234	YJUNQGQHBAAZNA-UHFFFAOYSA-N	258.277	0.870	10	40	CCCB	
COc1ccccc1N1C(=O)NC(=O)/C(=C\N(C)C)C1=O	408526262	ANBQCOWJXYDJFF-CMDGGOBGSA-N	289.291	0.724	10	40	CCCB	
COc1ccc(N2CCN([C@@H]3CC(=O)NC3=O)CC2)cc1	547588	DVPJJAJTEQNCGC-CYBMUJFWSA-N	289.335	0.232	10	40	CCCB	
COC(=O)Cc1nnc2cc(Cl)c(N)cc2[n+]1[O-]	16189871	CLBGYDKHQTXKAV-UHFFFAOYSA-N	268.660	0.214	10	40	CCCB	
O=C1N=C(NCCO)S/C1=C\c1ccc(O)cc1O	256055271	ACCRIBVBPOJQFL-YHYXMXQVSA-N	280.305	0.650	10	40	CCCB	
CCN1C(=O)/C(=C/NN2CCN(C)CC2)SC1=S	13841690	VYBKLFHWEUFKHM-HJWRWDBZSA-N	286.426	0.460	10	40	CCCB	
O=C(O)COc1cccc(/C=C2/C(=O)NC(=O)N=C2O)c1	8742445	VKDMCAZFFGLHCA-UHFFFAOYSA-N	290.231	0.740	10	40	CCCB	
O=CNc1ccccc1N[C@H]1CCS(=O)(=O)C1	217396347	TWDVQLBFGPMPLF-VIFPVBQESA-N	254.311	0.854	10	40	CCCB	
[N-]=[N+]=N[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@@H]1CO	5941213	XDRZJDXXQHFAAE-FSDSQADBSA-N	276.260	0.367	10	40	CCCB	
O=C(NN1C(=O)CSC1=S)c1cccnc1	1235971	LDYIHWBJHASUHN-UHFFFAOYSA-N	253.308	0.587	10	40	CCCB	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N	15106567	GZSDAHQGNUAEBC-RNJXMRFFSA-N	266.261	0.093	10	40	CCCB	
CCN(/C=C/C=C1C(=O)N(C)C(=O)N(C)C1=O)CC	1559000	ALLKHLHKYNHEHU-VQHVLOKHSA-N	265.313	0.819	10	40	CCCB	
O=[N+]([O-])c1cc(CNCCO)c(O)c2ncccc12	13213423	RKHIUAAVPUSMFE-UHFFFAOYSA-N	263.253	0.931	10	40	CCCB	
COc1ccc(O)c(C=C2C(=O)NC(=S)NC2=O)c1	8569618	KPEJLJGZAWYPBC-UHFFFAOYSA-N	278.289	0.315	10	40	CCCB	
O=C1C[C@@H](c2ccc(N3CCOCC3)cc2)N2NC=NC2=N1	409375165	GPKBCWYBWMNMBJ-ZDUSSCGKSA-N	299.334	0.699	10	40	CCCB	
CC[C@H](C)N1C(=O)/C(=C/NC2CC2)C(=O)NC1=S	5817739	BCOJNTZDBDDBLF-QCCBYXMRSA-N	267.354	0.664	10	40	CCCB	
CCN(CC)C[C@@H]1OC[C@H](NCc2ccccc2O)[C@H]1O	514289584	VXPBNDCTHISGEG-CWRNSKLLSA-N	294.395	0.952	10	40	CCCB	biogenic,in-vitro
O=C1N=C(N[C@@H](CO)C(=O)O)S/C1=C\c1ccco1	1395060	UDANKBHASRWZOK-OJKBXMANSA-N	282.277	0.285	10	40	CCCB	
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C/NC1CC1	5768847	UUJPQFOQILGPNN-JLHYYAGUSA-N	299.330	0.943	10	40	CCCB	
COC(=O)c1sccc1N/C=C1/C=NNC1=O	95921846	NZARBSSYDNFJES-XQRVVYSFSA-N	251.267	0.946	10	40	CCCB	
CN1C(=O)C(=CNNc2ccccc2)C(=O)N(C)C1=O	6234734	LGZXDAOKXJNCFK-UHFFFAOYSA-N	274.280	0.537	10	40	CCCB	
CCCCN1C(=O)N=C(O)/C(=C/NN2CCOCC2)C1=O	6783078	KATTUFZZMIKXOE-KTKRTIGZSA-N	296.327	0.426	10	40	CCCB	
[N-]=[N+]=CC(=O)[C@H]1[C@H]2C=C[C@H]3C2C2[C@H](C=C[C@H]21)[C@@H]3C(=O)C=[N+]=[N-]	104290821	OSMYTTDEZNBHNO-QLHYENDXSA-N	294.314	0.822	10	40	CCCB	
CN1C(=O)/C(=C/c2ccc(O)c(O)c2)C(=O)NC1=S	408914964	SJCIMDPWSAUOLY-QPJJXVBHSA-N	278.289	0.354	10	40	CCCB	
O=C(O)CCC[C@H](C(=O)O)N1C(=O)CSC1=S	3158964	CLGDUDUCXNADEL-RXMQYKEDSA-N	277.323	0.555	10	40	CCCB	
COc1ccc([C@H]2OC(=O)C(=O)C2=O)cc1OC	5567471	KQOYOKVGGUCNEO-LLVKDONJSA-N	250.206	0.440	10	40	CCCB	
O=C(O)C(=O)Cc1cccc(CC(=S)C(=O)O)c1	3845185	ACTNGZRSRCZJAY-UHFFFAOYSA-N	266.274	0.880	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NCc1ccco1	85994238	VLXVNLUYPDESOZ-YFHOEESVSA-N	291.332	0.659	10	40	CCCB	
O=C(O)[C@@]1(Cc2ccc(O)c(O)c2)NCCS1	1563835	NSYCQCACHQTOLU-NSHDSACASA-N	255.295	0.758	10	40	CCCB	
CN1C(=O)/C(=C/NN2CCCCC2)C(O)=NC1=S	34236335	SLTNIRIWOKWLMK-BQYQJAHWSA-N	268.342	0.574	10	40	CCCB	
[N-]=[N+]=N[C@@H]1CCO[C@@H](n2cnc3c(N)ncnc32)[C@H]1O	5487057	KZNYYIYCYAXRCC-NJUACVTBSA-N	276.260	0.367	10	40	CCCB	
CNC(=O)NC(=O)CN1CCCc2cc(OC)ccc21	27579470	RRSQGPXLIKYXOP-UHFFFAOYSA-N	277.324	0.903	10	40	CCCB	
Cc1csc(NC=C2C(=O)NC(=S)NC2=O)n1	17144055	PHMUXSWORMVQEH-UHFFFAOYSA-N	268.323	0.278	10	40	CCCB	
CN(C)CCCN/C=C1/C(=O)N=C(S)N(C2CC2)C1=O	102492283	JSSNSKXMLVAAQJ-NTMALXAHSA-N	296.396	0.229	10	40	CCCB	
C[C@@H](O)CNCCNCc1ccc(N(C)C)cc1	22076645	ALSTURCCSCBYFA-GFCCVEGCSA-N	251.374	0.813	10	40	CCCB	
COc1ccc(S(=O)(=O)NCCC(=O)C=[N+]=[N-])cc1	4946460	WQCKTOGILZWRGI-UHFFFAOYSA-N	283.309	0.233	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1cccc(O)c1	6694524	BYABXXVRZAZZAR-UHFFFAOYSA-N	263.278	0.219	10	40	CCCB	
C[C@@H]1SC(=S)N(CCS(=O)(=O)O)C1=O	16808019	YGJRAPMTXRYPBE-BYPYZUCNSA-N	255.342	0.123	10	40	CCCB	
CC(=O)Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	408752289	CYEVSBLLVPEHRJ-UHFFFAOYSA-N	290.300	0.526	10	40	CCCB	
[N-]=[N+]=C1C(O)=C[C@H](S(=O)(=O)O)c2cc([N+](=O)[O-])ccc21	87492687	CNXSCOIKXGAXDS-VIFPVBQESA-N	297.248	0.998	10	40	CCCB	
Cc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1[N+](=O)[O-]	5417523	STKMOHUVDDVUSQ-UHFFFAOYSA-N	291.288	0.818	10	40	CCCB	
Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1	20185735	FQEOLYAJAKNZIC-UHFFFAOYSA-N	297.362	0.950	10	40	CCCB	in-vitro
O=C(O)CCS/N=N/c1nc2[nH]cnc(=O)c2[nH]1	1678767	SNBFIIAFNLYJFB-BUHFOSPRSA-N	268.258	0.853	10	40	CCCB	
CCOc1cc(OC)ccc1C=C1C(=O)NC(=O)NC1=O	408817086	VFCPOPCFURZRRN-UHFFFAOYSA-N	290.275	0.843	10	40	CCCB	
N[C@@H](CC(=O)O)c1ccc(N2CCOCC2)cc1	44217965	IJOGESJQZMTSKZ-LBPRGKRZSA-N	250.298	0.998	10	40	CCCB	
COc1ccc2c(c1O)CN1CCC(=O)C[C@@H]1[C@@H]2O	24717604	KKEILHMWZAIWRB-DGCLKSJQSA-N	263.293	0.981	10	40	CCCB	
COc1ccc(N2CCN[C@H](C(=O)NCC(F)F)C2)cc1	257200076	ABWZNBJTKMSEGL-LBPRGKRZSA-N	299.321	0.855	10	40	CCCB	
CN(C)S(=O)(=O)NCCc1ccc(O)c(O)c1	5525002	CYZFIYBAATUKFA-UHFFFAOYSA-N	260.315	0.036	10	40	CCCB	
CC(=O)N1CCN(c2ccc(OC[C@@H](O)CO)cc2)CC1	33637059	RSNPJZUMLUAMBE-AWEZNQCLSA-N	294.351	0.087	10	40	CCCB	
COc1ccc(N2CCN(C(C)=O)[C@H](C(N)=O)C2)cc1	72361490	KCHSSATVXZRNCY-ZDUSSCGKSA-N	277.324	0.218	10	40	CCCB	
[N-]=[N+]=CC(=O)CCCN1C(=O)c2ccccc2C1=O	4844100	NRJBMDKQGZKIEY-UHFFFAOYSA-N	257.249	0.933	10	40	CCCB	
Nc1ccc(CN(CC(=O)O)[C@H]2CCS(=O)(=O)C2)cc1	575423089	YAAGWNWQITZDLF-LBPRGKRZSA-N	298.364	0.343	10	40	CCCB	
Cn1c(=O)c2c(ncn2-c2ccc(N)cc2)n(C)c1=O	13282299	UZGPMRNAUABIIA-UHFFFAOYSA-N	271.280	0.005	10	40	CCCB	
CCOc1ccccc1C=C1C(=O)NC(=O)NC1=O	3157624	IGUFEUNSYFRSCT-UHFFFAOYSA-N	260.249	0.835	10	40	CCCB	
COC[C@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	70204766	FNLUOMVNHRFYEF-WPRPVWTQSA-N	269.297	0.546	10	40	CCCB	
Cc1c(C=C2C(=O)N(C)C(=O)N(C)C2=O)cnn1C	20606562	KPPGNROMYVLTHK-UHFFFAOYSA-N	262.269	0.162	10	40	CCCB	
COc1ccc([C@@H]2OC(=O)C(=O)C2=O)cc1OC	1588564	KQOYOKVGGUCNEO-NSHDSACASA-N	250.206	0.440	10	40	CCCB	
COC(=O)NCc1nnnn1-c1ccc(OC)cc1	10592009	BPOWVKCCFFFLAA-UHFFFAOYSA-N	263.257	0.527	10	40	CCCB	
COc1ccc(N2CCN(C(=O)/C=C/C(=O)O)CC2)cc1	19395082	UYTIHOJKTPMTAM-VOTSOKGWSA-N	290.319	0.985	10	40	CCCB	
CCN1C(=O)/C(=C/NCc2ccccn2)C(=O)NC1=S	5625543	CVGHQLZWABUUMX-CSKARUKUSA-N	290.348	0.318	10	40	CCCB	
Cc1ccc(/N=N/c2c(N)nc(=O)n(N)c2N)cc1	100643956	MGTRRNJDBQKSFP-WUKNDPDISA-N	259.273	0.845	10	40	CCCB	
O=C(O)CCC[C@@H](C(=O)O)N1C(=O)CSC1=S	3158963	CLGDUDUCXNADEL-YFKPBYRVSA-N	277.323	0.555	10	40	CCCB	
CCN(Cc1ccc(N(C)C)cc1)C[C@H](O)CO	32843130	XBDHDKMJSZSLIU-AWEZNQCLSA-N	252.358	0.928	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@@H]12	100136473	UOZMKJZGCQCPNO-CMEPRQAFSA-N	274.244	0.384	10	40	CCCB	in-vitro
COC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1	8486493	KSTAFRMICZPUCX-UHFFFAOYSA-N	289.247	0.135	10	40	CCCB	
CCOC(=O)[C@](C)(Cc1ccc(O)c(O)c1)NN	65735146	IVYOMTNVXXPNCD-LBPRGKRZSA-N	254.286	0.425	10	40	CCCB	in-vitro
CC1=NN(c2nnn[nH]2)C(=O)/C1=C/c1ccc2c(c1)OCO2	100180190	LHQYVGIGVHAPET-RUDMXATFSA-N	298.262	0.735	10	40	CCCB	
CN1C(=O)/C(=C/[n+]2ccccc2N)SC1=S	1690541	VMTHYQNSIMPKGN-SREVYHEPSA-O	252.344	0.845	10	40	CCCB	
COC(=O)CN/C=C1/C(=O)NN=C1c1ccccc1	4024839	UHXMAMFGBDNEKC-JXMROGBWSA-N	259.265	0.167	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1cccc([N+](=O)[O-])c1	6622495	ZOGZZTOPVLKGQP-UHFFFAOYSA-N	292.276	0.422	10	40	CCCB	
Cc1ccc(N2N=C(C(=O)O)[C@@H](CCO)C2=O)cc1	100758228	VMAWAEIUZDZIHF-SNVBAGLBSA-N	262.265	0.781	10	40	CCCB	
NC(=O)CCNc1ccccc1NCCC(N)=O	351510	GEAPPRJKWLTAGF-UHFFFAOYSA-N	250.302	0.261	10	40	CCCB	
NC(=O)CN1CCN(c2ccc3c(c2)OCO3)CC1	54281456	QZXIWMGEMDVVAN-UHFFFAOYSA-N	263.297	0.023	10	40	CCCB	
CNC(=O)[C@H](C)N1CCN(c2ccc(OC)cc2)CC1	12591025	IWYMEROEIAHHKO-LBPRGKRZSA-N	277.368	0.952	10	40	CCCB	
Nc1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)cc1	217417223	JGLFRQZBINVIQM-NXEZZACHSA-N	283.378	0.129	10	40	CCCB	
CN/C=C1/C(=O)NC(=O)N(c2cccc(C)c2C)C1=O	19597180	AYJBDJJXOCSZHL-YFHOEESVSA-N	273.292	0.990	10	40	CCCB	
COCCn1c(C)cc(/C=C2/NC(=O)NC2=O)c1C	409045242	IDZREHPFMLTDFU-YRNVUSSQSA-N	263.297	0.932	10	40	CCCB	
CCN1C(=O)C(=CNc2nnc[nH]2)C(=O)N(CC)C1=S	8484629	ZAMLOSQQUMZILC-UHFFFAOYSA-N	294.340	0.096	10	40	CCCB	
CC(=O)NC1=NC(=O)/C(=C/N=c2cc(C)o[nH]2)S1	618254971	LWFWMGOKSFNVNN-DAXSKMNVSA-N	266.282	0.424	10	40	CCCB	
O=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]1CCO	100850298	YQPYKIHQJPQWQD-VIFPVBQESA-N	293.235	0.381	10	40	CCCB	
CCOC(=O)[C@@H](/N=N/c1ncn[nH]1)/N=N/c1nnn[nH]1	104195799	WVYUJKKXZRPQRH-DCHDARDUSA-N	279.224	0.075	10	40	CCCB	
Cc1n[nH]c(NNC(=S)Nc2ccccc2)nc1=O	11045663	YUTZQXPYMGKETM-UHFFFAOYSA-N	276.325	0.787	10	40	CCCB	
CN(C)c1ccc(/C=C2/NC(=O)N(CC(=O)O)C2=O)cc1	4934981	YMVRKBHWBWXKKL-YRNVUSSQSA-N	289.291	0.730	10	40	CCCB	
COC(=O)CN/C=C1\C(=O)NN=C1c1ccccc1	100925916	UHXMAMFGBDNEKC-YFHOEESVSA-N	259.265	0.167	10	40	CCCB	
COCCN(CCOC)/N=N\c1nc[nH]c1C(N)=O	104132632	DBVAVGIPXREZKV-PFONDFGASA-N	270.293	0.102	10	40	CCCB	
C[n+]1ccc(C[C@H]2[C@H]([N+](=O)[O-])C=Nc3ncnn32)cc1	102813830	VGZGORHCDOSFQA-WDEREUQCSA-N	273.276	0.248	10	40	CCCB	
NC(=O)c1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O	4712898	ODAPLLWDLHTCPH-UHFFFAOYSA-N	281.271	0.725	10	40	CCCB	
Cc1cc(C)nc(NC=C2C(=O)NC(=O)NC2=O)c1	10272052	HMDHQMMLSZJBNV-UHFFFAOYSA-N	260.253	0.360	10	40	CCCB	
Nc1ccc(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1	58082941	AWGRXYPBZHBOAY-CQSZACIVSA-N	295.408	0.578	10	40	CCCB	
Cc1c[n+](C)ccc1C[C@H]1C([N+](=O)[O-])=CNc2ncnn21	3617153	KDORVVYMBILJRI-NSHDSACASA-N	287.303	0.738	10	40	CCCB	
CN1C(=O)/C(=C/c2cccc(O)c2)C(=O)NC1=S	4672825	YBEMKYVQCFXPLR-RMKNXTFCSA-N	262.290	0.649	10	40	CCCB	
C[n+]1ccc(C[C@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1	13146750	CZTRSVJAHYYDAX-JTQLQIEISA-N	273.276	0.430	10	40	CCCB	
COc1ccc(CNC[C@@H](C)O)cc1CN1CCOCC1	35287286	WZACYAPWNJTUHK-CYBMUJFWSA-N	294.395	0.998	10	40	CCCB	
CC1(C)NC(=O)N(CCOc2ccc(N)cc2)C1=O	36671577	ICOCWNJYSRJWEG-UHFFFAOYSA-N	263.297	0.978	10	40	CCCB	
CN(C)c1ccc(/C=c2\sc3nncn3c2=O)cc1	12414038	KYQFCTZOYUNKMC-XFFZJAGNSA-N	272.333	0.765	10	40	CCCB	
CC(=O)Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	408764888	UBDRYVUHTBFGQJ-UHFFFAOYSA-N	274.232	0.361	10	40	CCCB	
[N-]=[N+]=N[C@@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@H]1CO	5941065	XDRZJDXXQHFAAE-VQVTYTSYSA-N	276.260	0.367	10	40	CCCB	
Nc1ccc(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	217417306	JGLFRQZBINVIQM-ZJUUUORDSA-N	283.378	0.129	10	40	CCCB	
COc1ccc(OC)c(C=C2C(=O)NC(=S)NC2=O)c1	195692	KKIOLGOJHZQCAG-UHFFFAOYSA-N	292.316	0.618	10	40	CCCB	
COc1ccc(N2CCN(S(=O)(=O)N(C)C)CC2)cc1	1396469	IFOGADICQWXVPN-UHFFFAOYSA-N	299.396	0.624	10	40	CCCB	
Cc1cc([N+](=O)[O-])ccc1NC=C1C(=O)NC(=O)NC1=O	5277063	WUMIMDQIVJWDPD-UHFFFAOYSA-N	290.235	0.565	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccc(Br)o2)C(=O)N1	4257674	ZXCHGEGZFDGSFC-UHFFFAOYSA-N	285.053	0.792	10	40	CCCB	
Nc1ccc(CS(=O)(=O)N2CCOCC2)cc1	21011454	UESOTMLMYJQORR-UHFFFAOYSA-N	256.327	0.431	10	40	CCCB	
CN(C)c1ccc(/C=c2\sc3ncnn3c2=O)cc1	13017203	UMLPWDJUCCFABO-XFFZJAGNSA-N	272.333	0.765	10	40	CCCB	
CN1CCN(C(=O)[C@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)CC1	101428787	MGXSNIPTSGZECX-HOTGVXAUSA-N	292.379	0.725	10	40	CCCB	
COCC(=O)NCc1ccc(N2CCOCC2)cc1	48944307	GYCVRDLTCUYLPH-UHFFFAOYSA-N	264.325	0.786	10	40	CCCB	
Cc1ccc(N=Nc2c(N)nc(=O)n(N)c2N)cc1	245239783	MGTRRNJDBQKSFP-UHFFFAOYSA-N	259.273	0.845	10	40	CCCB	
CN1CCCc2cc(CNC(=O)Cn3cncn3)ccc21	19589320	LCBOICXJWSDAGR-UHFFFAOYSA-N	285.351	0.977	10	40	CCCB	
CC1(C)[C@@]2(C(=O)N3CCOCC3)CC[C@@]1(C)C(=O)C2=O	100919994	WZHBLJSDQPNGIH-GJZGRUSLSA-N	279.336	0.810	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1c(F)cccc1F	256055831	VSAHFTDCBLTSOG-UHFFFAOYSA-N	268.244	0.879	10	40	CCCB	
COc1ccc([C@@H]2CC(=O)NC(NC#N)=N2)c(O)c1	31759642	NHQXUEHTYNWEQF-VIFPVBQESA-N	260.253	0.388	10	40	CCCB	
O=S1(=O)CC[C@@H](S(=O)(=O)Nc2ccc(O)cc2)C1	40166402	JUQDRHPNKHZRSB-SNVBAGLBSA-N	291.350	0.321	10	40	CCCB	
CCN1C(=O)C(=CNCCN(C)C)C(=O)N(CC)C1=S	20025656	DAEMXNLPKVLBKU-UHFFFAOYSA-N	298.412	0.017	10	40	CCCB	
N=C1NC(N)=NC(=O)/C1=C\c1ccccc1[N+](=O)[O-]	8656019	LYWADTJFCOIMQC-ALCCZGGFSA-N	259.225	0.400	10	40	CCCB	
CNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C	5340451	XBPVUMBMXNWFHT-ZDUSSCGKSA-N	292.383	0.218	10	40	CCCB	
Cc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)NC1=O	8507888	YKCHIKOEZBDEBE-UHFFFAOYSA-N	290.235	0.565	10	40	CCCB	
O=c1[nH]c(O)nc(/C=C/c2ccc(O)c(O)c2)c1[N+](=O)[O-]	16384239	ZNSMTJOKJJTDCB-HNQUOIGGSA-N	291.219	0.965	10	40	CCCB	
O=S(=O)(O)c1ccc(/N=N/N2CCNCC2)cc1	1832392	XDESLOYOBIHWSK-OUKQBFOZSA-N	270.314	0.837	10	40	CCCB	
Nc1[nH]nc(O)c1/N=N/c1ccc(S(N)(=O)=O)cc1	97944938	UBPDTWKBVCHDJJ-OUKQBFOZSA-N	282.285	0.760	10	40	CCCB	
Nc1ccc(N2CCN(S(=O)(=O)C(F)F)CC2)cc1	35367329	JZEOTRKUOWQWHO-UHFFFAOYSA-N	291.323	0.943	10	40	CCCB	in-vitro
N/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O	19848300	FCULNWQJUUMJFY-YVMONPNESA-N	265.656	0.765	10	40	CCCB	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1C	4180366	LREBADQNQTZRQA-UHFFFAOYSA-N	276.317	0.918	10	40	CCCB	
Nc1ccc(NC(=O)CCN2C(=O)CNC2=O)cc1	20283523	BYGBDHLJJUFZCG-UHFFFAOYSA-N	262.269	0.149	10	40	CCCB	
CC1(C)OC(=O)C(=CNc2nncs2)C(=O)O1	44835323	LPLKCOXPQXZTFK-UHFFFAOYSA-N	255.255	0.670	10	40	CCCB	
CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1	20606563	LLOIBTYBCKZYRA-UHFFFAOYSA-N	276.296	0.645	10	40	CCCB	
COCCCNS(=O)(=O)Cc1ccc(N)cc1	36926634	HHJDAGWWIXYUMK-UHFFFAOYSA-N	258.343	0.725	10	40	CCCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)c(O)c1	8569619	HZRZKNSNXJEPHZ-UHFFFAOYSA-N	262.221	0.150	10	40	CCCB	
COc1cc(C(=O)NN2C(=O)CSC2=S)ccc1O	1248716	URDKEXIEBJLQAZ-UHFFFAOYSA-N	298.345	0.906	10	40	CCCB	
N/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O	408535456	STLQODDAXOQIOK-AATRIKPKSA-N	265.656	0.765	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc2c(c1)OCO2	16431324	MQLJAFDRHWZQQZ-UHFFFAOYSA-N	291.288	0.242	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NC1CC1	6562351	PYFLIFKWXDCZRH-VMPITWQZSA-N	251.311	0.028	10	40	CCCB	
COc1ccc(CNC[C@H](C)O)cc1CN1CCOCC1	35287285	WZACYAPWNJTUHK-ZDUSSCGKSA-N	294.395	0.998	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccc([N+](=O)[O-])o1	6513065	DGSJDBUSEFOXTL-UHFFFAOYSA-N	267.222	0.102	10	40	CCCB	
[N-]=[N+]=CC(=O)[C@H]1[C@H]2C=C[C@H]3C2C2[C@H]1C=C[C@H]2[C@@H]3C(=O)C=[N+]=[N-]	104290817	OSMYTTDEZNBHNO-VKMRYOKPSA-N	294.314	0.822	10	40	CCCB	
CCN1CCN(/C=C2\SC(NC(C)=O)=NC2=O)CC1	618255050	OENCVWSZUZJEPV-NTMALXAHSA-N	282.369	0.231	10	40	CCCB	
Nc1ccc2c(N)c(O)cc(S(=O)(=O)O)c2c1	3844713	VIPIKPMISWZBSI-UHFFFAOYSA-N	254.267	0.957	10	40	CCCB	
CN1CCN([C@@H](CN)c2ccc3c(c2)CCN3C)CC1	34936244	UDXHGOKSBPIKSW-INIZCTEOSA-N	274.412	0.926	10	40	CCCB	
Cc1ccccc1NNC=C1C(=O)NC(=S)NC1=O	3066972	AGKLATNUSLJKHT-UHFFFAOYSA-N	276.321	0.326	10	40	CCCB	
CCN1C(=O)/C(=C/NN2CCCCC2)C(O)=NC1=S	34210519	PDWHZMPIQCELPV-CMDGGOBGSA-N	282.369	0.964	10	40	CCCB	
CC(C)CC(=O)NC=C1C(=O)OC(C)(C)OC1=O	1382486	RPGFPXQWIBDPQJ-UHFFFAOYSA-N	255.270	0.869	10	40	CCCB	
C/C(CC(N)=O)=C1/C(=O)NN(c2ccccc2)C1=O	1609050	OTBQVLRTOVPNPI-DHZHZOJOSA-N	259.265	0.256	10	40	CCCB	
CCOc1ccccc1NC=C1C(=O)NC(=S)NC1=O	17316097	UTBCJXGZZBDCOC-UHFFFAOYSA-N	291.332	0.912	10	40	CCCB	
CN1C(=O)/C(=C\NN2CCCCC2)C(=O)N=C1S	6856639	SLTNIRIWOKWLMK-FPLPWBNLSA-N	268.342	0.145	10	40	CCCB	
N[C@H]1C(=O)NN(c2ccc(C(F)(F)F)cc2)C1=O	222552769	NVNYVBRTJFCMHE-ZETCQYMHSA-N	259.187	0.411	10	40	CCCB	
COc1cc(/C=C2\SC(NCCO)=NC2=O)ccc1O	256055387	FDISDBJPJCIUNT-XFFZJAGNSA-N	294.332	0.953	10	40	CCCB	
COc1ccc(-n2nnnc2CN2CCOCC2)cc1	26098921	BCHCDGSEANJVKJ-UHFFFAOYSA-N	275.312	0.503	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1cccc([N+](=O)[O-])c1	5671368	GJWLCESUIOEATR-UHFFFAOYSA-N	277.261	0.509	10	40	CCCB	
CN(C)/N=N\c1nn([C@@H]2CCCO2)cc1C(N)=O	104146626	XTWSZYZDYFSVMU-NRZWERLCSA-N	252.278	0.851	10	40	CCCB	
Cc1ccc(F)cc1NC=C1C(=O)NC(=S)NC1=O	17121340	KVJSQEPNNUVMNB-UHFFFAOYSA-N	279.296	0.961	10	40	CCCB	
C[C@H](NC(N)=O)C(=O)NCc1ccc2c(c1)CCCN2C	57550387	BFQNRQBNSOGYHC-JTQLQIEISA-N	290.367	0.742	10	40	CCCB	
Cc1ccccc1NN/C=C1\C(=O)NC(=O)N(C)C1=O	408534787	RFAQRRBOPMFIEA-VQHVLOKHSA-N	274.280	0.504	10	40	CCCB	
[N-]=[N+]=N[C@H]1C[C@@H](n2cnc3c(N)ncnc32)O[C@H]1CO	34164762	XDRZJDXXQHFAAE-ACZMJKKPSA-N	276.260	0.367	10	40	CCCB	
CCOc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	3156248	BIKOUTHLQHGNHL-UHFFFAOYSA-N	291.332	0.912	10	40	CCCB	
O=C1NC(=O)C(=CNC2CCCCCC2)C(=O)N1	6904480	DVBYNROBINENEK-UHFFFAOYSA-N	251.286	0.549	10	40	CCCB	
NS(=O)(=O)c1ccc(N2C(=O)CSC2=S)cc1	1236478	JMUYSWYGISXWPY-UHFFFAOYSA-N	288.375	0.699	10	40	CCCB	
CCOCC(=O)NCc1nnnn1-c1ccc(OC)cc1	10591719	DZQPVCARITWCOG-UHFFFAOYSA-N	291.311	0.324	10	40	CCCB	
O=C1N=C(NCCO)S/C1=C1\C(=O)Nc2ccccc21	256055296	AZSHFNLYIAOYDS-KTKRTIGZSA-N	289.316	0.561	10	40	CCCB	
O=C1NC[C@@H](C(=O)NCc2ccc(N3CCCC3)cc2)N1	89787756	XKCZIPOTEHFYSM-ZDUSSCGKSA-N	288.351	0.584	10	40	CCCB	
[N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	43649866	SGRUZFCHLOFYHZ-MWLCHTKSSA-N	295.255	0.416	10	40	CCCB	biogenic,in-man
CC(C)(C)SCCNC=C1C(=O)NC(=S)NC1=O	5669319	BIJTZYYTTWZYMG-UHFFFAOYSA-N	287.410	0.523	10	40	CCCB	
COc1ccc(N2CCN(C(C)=O)[C@@H](C(N)=O)C2)cc1	72361489	KCHSSATVXZRNCY-CYBMUJFWSA-N	277.324	0.218	10	40	CCCB	
CCCCN1C(=O)NC(=O)/C(=C\NC2CC2)C1=O	6072971	WWGFMBSWMPVEMD-VQHVLOKHSA-N	251.286	0.501	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1cccc(C(=O)O)c1	19201752	LEPFREQIUCAJCT-UHFFFAOYSA-N	291.288	0.212	10	40	CCCB	
O=C(O)[C@@H](CO)N1C(=O)/C(=C\c2ccco2)SC1=S	5373824	BEJUVSXZSLKBOH-VKDKVYATSA-N	299.329	0.926	10	40	CCCB	
CCc1ccccc1NC=C1C(=O)NC(=O)NC1=O	44965560	RQSOROKMFCSZCY-UHFFFAOYSA-N	259.265	0.911	10	40	CCCB	
O=C1CSC(=S)N1N1C(=O)CSC1=S	1571898	FZGCHEPBXLSMPP-UHFFFAOYSA-N	264.378	0.622	10	40	CCCB	
CCN(CC)CCN/C=C1\C(=O)NC(=S)N(CC)C1=O	20024107	ISNLOVOCUQNICY-MDZDMXLPSA-N	298.412	0.065	10	40	CCCB	
CN(C)c1ccc(C=C2C(=O)NC(=S)NC2=O)o1	450676	PEAMTRRQHWVXAT-UHFFFAOYSA-N	265.294	0.260	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\Nc2ccc(O)cc2)C1=O	408532081	LWVJABRADGRRHR-RMKNXTFCSA-N	261.237	0.396	10	40	CCCB	
CC(=O)C(C(C)=O)C1(O)C(=O)c2ccccc2C1=O	12436967	UNWNYZDNRAAMSU-UHFFFAOYSA-N	260.245	0.591	10	40	CCCB	
Nc1ccc(N2CCN(CCN3CCOCC3)CC2)cc1	20179892	IDKOGXWCYWGECN-UHFFFAOYSA-N	290.411	0.723	10	40	CCCB	
CCNc1nc(NCC)n2c(SCC(=O)O)nnc2n1	58990638	IARFUFXANITCAE-UHFFFAOYSA-N	297.344	0.560	10	40	CCCB	
Cc1cccnc1NC=C1C(=O)NC(=S)NC1=O	2416107	OQDOHBTZGBDTPU-UHFFFAOYSA-N	262.294	0.217	10	40	CCCB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	5663446	NLHQFBSARLTXOR-OYNCUSHFSA-N	295.255	0.066	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccc(C(=O)O)cc2)C(=O)N1	3066698	YKIMXQQTUMBLKS-UHFFFAOYSA-N	260.205	0.134	10	40	CCCB	
CN1C(=O)C(=Cc2ccoc2)C(=O)N(C)C1=S	408960548	GTJLDNHAPWFSQP-UHFFFAOYSA-N	250.279	0.878	10	40	CCCB	
O=C(O)Cc1nonc1/N=N\c1nonc1CC(=O)O	13777605	WFWMYVDDDVGGQN-KTKRTIGZSA-N	282.172	0.122	10	40	CCCB	
COc1ccc(N2CCN(C(=O)CNC(N)=O)CC2)cc1	8028626	MYFCGHIUCBPAGO-UHFFFAOYSA-N	292.339	0.012	10	40	CCCB	
Nc1ccc(OCC(=O)NC[C@@H]2CCCO2)cc1	20155143	ZETRADSGEBIMCI-LBPRGKRZSA-N	250.298	0.943	10	40	CCCB	
CN(C)S(=O)(=O)c1ccc(N/C=C2/C=NNC2=O)cc1	3210508	IDKFOMTUVKZFQS-CLFYSBASSA-N	294.336	0.348	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)C1=O	4815257	JDXMQMFUMIPHFW-XQRVVYSFSA-N	265.181	0.279	10	40	CCCB	
COCCCN1C(=O)[C@H](CC(=O)O)SC1=S	216814151	CCGUEHSFKPEVGM-LURJTMIESA-N	263.340	0.727	10	40	CCCB	
O=C(O)[C@H]1CSC2(N1)C(=O)c1ccccc1C2=O	4661042	DIMVCLYHJJRQHA-MRVPVSSYSA-N	263.274	0.552	10	40	CCCB	
Nc1ccc(OCCc2c(N)nc(N)nc2N)cc1	4771695	SMNWRSUMTQZRJZ-UHFFFAOYSA-N	260.301	0.427	10	40	CCCB	
CCN1CCN(/C=C2\SC(=S)NC2=O)CC1	618254892	JAIKKSJAWBYJKJ-FPLPWBNLSA-N	257.384	0.613	10	40	CCCB	
COc1ccc(N2CCN(C(=O)CC(=O)O)CC2)cc1	2457431	TXMDZSUMROMCQL-UHFFFAOYSA-N	278.308	0.819	10	40	CCCB	
CC(=O)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	6419537	LPVDITYUXFMGRA-UHFFFAOYSA-N	289.316	0.716	10	40	CCCB	
CC(=O)N1CCN(/C=C2\SC(=S)NC2=O)CC1	618255156	PXDOBUVAJKKTBD-VURMDHGXSA-N	271.367	0.140	10	40	CCCB	
CN1C(=O)/C(=C\NCCCn2ccnc2)C(=O)N=C1S	103227581	IEJFCVSSRHOPGQ-CLFYSBASSA-N	293.352	0.031	10	40	CCCB	
C[C@H]1SC(=S)N(CCS(=O)(=O)O)C1=O	16808021	YGJRAPMTXRYPBE-SCSAIBSYSA-N	255.342	0.123	10	40	CCCB	
CC(=O)C(=O)[C@H](C(C)=O)C1(O)C(=O)c2ccccc2C1=O	101402964	QIXKNTSEPXQYHF-NSHDSACASA-N	288.255	0.160	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1C(=O)O	3066984	UNMBLQZTAKRNCQ-UHFFFAOYSA-N	291.288	0.212	10	40	CCCB	
Cc1cc(CNC(=O)[C@@H](C)NC(N)=O)ccc1N(C)C	78912527	ASIXCOSLXZJYSN-SNVBAGLBSA-N	278.356	0.734	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\Nc2ccccc2C(=O)O)C1=O	209876824	DSSZZBWYQSMKQQ-SOFGYWHQSA-N	289.247	0.389	10	40	CCCB	
O=CNc1ccccc1N[C@@H]1CCS(=O)(=O)C1	217396275	TWDVQLBFGPMPLF-SECBINFHSA-N	254.311	0.854	10	40	CCCB	
NC(=O)CC[C@H](C(=O)O)C1C(=O)c2ccccc2C1=O	584578174	CLNIULNQAZPZNO-VIFPVBQESA-N	275.260	0.648	10	40	CCCB	
CNCC(=O)N1CCN(c2ccc(OC)cc2)CC1	19486858	PMVKEUNNTJSMDA-UHFFFAOYSA-N	263.341	0.563	10	40	CCCB	
Cc1cccc(C)c1NC=C1C(=O)NC(=O)NC1=O	3128947	BZKCWSYUOPVEFM-UHFFFAOYSA-N	259.265	0.965	10	40	CCCB	
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCCC1	107741049	VTMYIZHVBSPPGA-LUAWRHEFSA-N	289.291	0.838	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\Nc2cccc(C(=O)O)c2)C1=O	16188892	BBJVXZMHLQEDQT-RMKNXTFCSA-N	289.247	0.389	10	40	CCCB	
Nc1ccc(CN(CCO)[C@@H]2CCS(=O)(=O)C2)cc1	575423287	ZQKXTLDYMDUINW-CYBMUJFWSA-N	284.381	0.250	10	40	CCCB	
CCCCN1C(=O)/C(=C/NC2CC2)C(=O)NC1=S	5883511	OAOBZARGPJWFMM-VQHVLOKHSA-N	267.354	0.666	10	40	CCCB	
Cc1cc(=O)oc2c(CN[C@@H](CO)C(=O)O)c(O)ccc12	1856860	IYOFCNNMOBCILN-JTQLQIEISA-N	293.275	0.342	10	40	CCCB	biogenic
CN(C)c1ccc(CNC(=O)c2ccc(=O)n(C)n2)cc1	12533205	GEMKUUKAMOXFKP-UHFFFAOYSA-N	286.335	0.776	10	40	CCCB	
COc1ccc(N2CCN(C(C)=O)[C@H](C(=O)O)C2)cc1	72343584	KXIDGDPOGWYPLU-ZDUSSCGKSA-N	278.308	0.817	10	40	CCCB	
Cn1c(=O)c2[nH]c(Cc3ccc(N)cc3)nc2n(C)c1=O	8581225	HCLLOHPDTAVPIV-UHFFFAOYSA-N	285.307	0.133	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccccc1F	188232	NKGGWQHMXZETCJ-UHFFFAOYSA-N	250.254	0.740	10	40	CCCB	
COC(=O)c1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	3156063	XUFVBFPHHPJPRB-UHFFFAOYSA-N	290.300	0.388	10	40	CCCB	
CCOC(=O)[C@@](C)(Cc1ccc(O)c(O)c1)NN	65735143	IVYOMTNVXXPNCD-GFCCVEGCSA-N	254.286	0.425	10	40	CCCB	in-vitro
O=C(O)/C=C1/SC(=S)N(CCC(=O)O)C1=O	27229489	LDGPBAYDUHPKEN-ONEGZZNKSA-N	261.280	0.290	10	40	CCCB	
O=C(O)CN1CCN(c2ccc3c(c2)OCCO3)CC1	15440577	BCKDURCZKQTSLG-UHFFFAOYSA-N	278.308	0.664	10	40	CCCB	
CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1	242548849	LWMFAFLIWMPZSX-UHFFFAOYSA-N	250.350	0.999	10	40	CCCB	
CC[C@H](C)[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716056	OXOCXUDGVVWWDB-IONNQARKSA-N	285.296	0.795	10	40	CCCB	
CCN(/C=C\C=C1C(=O)N(C)C(=O)N(C)C1=O)CC	31749299	ALLKHLHKYNHEHU-CLFYSBASSA-N	265.313	0.819	10	40	CCCB	
O=C1N=C(S)N(C2CC2)C(=O)/C1=C\NC[C@@H]1CCCO1	103225163	YSOOOFFJOSDQBZ-CBFJXKFUSA-N	295.364	0.456	10	40	CCCB	
CN1C(=O)C(=CNCc2ccccc2)C(=O)N(C)C1=O	3189814	YJKMMFLHVRELSR-UHFFFAOYSA-N	273.292	0.711	10	40	CCCB	
Cc1nc(C=S(C)(C)=O)c2c(n1)c(C)nn2C	218796932	YDLPQWSIOWPRKM-UHFFFAOYSA-N	252.343	0.674	10	40	CCCB	
O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/NC1CC1	5763788	QFHNELNGQWRCLJ-UXBLZVDNSA-N	275.264	0.494	10	40	CCCB	
O=C1CN(c2ccc(CNC(=O)C3CC3)cc2)CCN1	32915688	PCHSPBATHAVVDZ-UHFFFAOYSA-N	273.336	0.649	10	40	CCCB	
CCn1nc(C)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1C	96118982	FDCMPUWXQYIGII-UHFFFAOYSA-N	290.323	0.954	10	40	CCCB	
Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)nc1	4058513	FOQQTJLYFHHEML-UHFFFAOYSA-N	274.280	0.736	10	40	CCCB	
O=C1CSC(=S)N1[C@@H]1CCS(=O)(=O)C1	4595337	QQISWJWJKJDPRP-RXMQYKEDSA-N	251.354	0.034	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccccc2C(=O)O)C(=O)N1	1439584	LPWPSIFBADLDNB-UHFFFAOYSA-N	260.205	0.134	10	40	CCCB	
COCCN1CCN(c2ccc(OC)cc2)C[C@H]1C(N)=O	247879522	POFJHHXMKZOKBE-AWEZNQCLSA-N	293.367	0.318	10	40	CCCB	
COc1ccc2c(c1O)CN1CCC(=O)C[C@@H]1[C@H]2O	13407295	KKEILHMWZAIWRB-YPMHNXCESA-N	263.293	0.981	10	40	CCCB	
CN1C(=O)C(=CN2CCc3ccccc32)C(=O)N(C)C1=O	4271608	CNHCHZQMIRFFRM-UHFFFAOYSA-N	285.303	0.983	10	40	CCCB	
O=[N+]([O-])c1nonc1/N=[N+](\O)c1nonc1[N+](=O)[O-]	4343164	OEWWEGXOLUPKOM-UHFFFAOYSA-N	273.101	0.086	10	40	CCCB	
C[C@@]1(c2ccc(N3CCOCC3)cc2)NC(=O)NC1=O	19460307	HJZOCXZAOPNUHE-AWEZNQCLSA-N	275.308	0.578	10	40	CCCB	
COc1cc2c(cc1OC)N(C)C1(CCNCC1)NC2=O	72221250	IBFJCRNHCPJALY-UHFFFAOYSA-N	291.351	0.963	10	40	CCCB	
CCS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1	8030997	OFWPVXWASFWISK-UHFFFAOYSA-N	269.370	0.741	10	40	CCCB	
COC[C@@H](C)OC(=O)[C@@H](N)Cc1ccc(O)c(O)c1	70204768	FNLUOMVNHRFYEF-SCZZXKLOSA-N	269.297	0.546	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1cccc(F)c1	17155138	CBMVQYAGUTXHOI-UHFFFAOYSA-N	265.269	0.652	10	40	CCCB	
CN1C(=O)/C(=C/c2ccc(O)cc2)C(=O)NC1=S	1407305	NNMUJOBCHREBAW-RMKNXTFCSA-N	262.290	0.649	10	40	CCCB	
Cc1nn(C)c(C)c1NC=C1C(=O)N(C)C(=O)N(C)C1=O	408529161	ILZWNPKPAQXUFG-UHFFFAOYSA-N	291.311	0.383	10	40	CCCB	
COc1ccc2c(n1)SC1=C(N)NC(=N)NC1=N2	1733434	LHABWFJUCMQSEM-UHFFFAOYSA-N	262.298	0.481	10	40	CCCB	
CC(C)(/N=N\C(C)(C)C1=NCCN1)C1=NCCN1	100013604	LWMFAFLIWMPZSX-ZCXUNETKSA-N	250.350	0.999	10	40	CCCB	in-vitro
O=C(O)Cc1nonc1/N=N/c1nonc1CC(=O)O	100447162	WFWMYVDDDVGGQN-MDZDMXLPSA-N	282.172	0.122	10	40	CCCB	
Cc1ccc(NC(=S)NNc2nc(N)cc(=O)[nH]2)cc1	27546480	RDPIFHLAWCEWAP-UHFFFAOYSA-N	290.352	0.974	10	40	CCCB	
COc1ccc2c(c1O)CN1CCC(=O)C[C@H]1[C@@H]2O	24717598	KKEILHMWZAIWRB-WCQYABFASA-N	263.293	0.981	10	40	CCCB	
CN1CCN([C@H](CN)c2ccc(N(C)C)cc2)CC1	19796282	QVQJYPNCDDBHAF-OAHLLOKOSA-N	262.401	1.000	10	40	CCCB	
O=c1[nH]c2ncnc(/N=N\c3ncnc4[nH]c(=O)[nH]c34)c2[nH]1	104201201	KCUOBBOOWPELKQ-VXPUYCOJSA-N	298.226	0.021	10	40	CCCB	
CCOc1cc(C2=NN3C(=S)NNC3=NN2)ccc1O	104143470	SQKFKNHVHICCHR-UHFFFAOYSA-N	292.324	0.021	10	40	CCCB	
C[C@@H](c1c(O)ccc2c1OCC2=O)N1CCNCC1	256049982	CDCFNOLQFQBMIH-VIFPVBQESA-N	262.309	0.934	10	40	CCCB	
CN1C(=O)C(=CNCc2ccco2)C(=O)N(C)C1=S	20506721	VLEHTCODTPJPJK-UHFFFAOYSA-N	279.321	0.468	10	40	CCCB	
C[C@@H](NC(N)=O)C(=O)NCc1ccc2c(c1)CCCN2C	57550388	BFQNRQBNSOGYHC-SNVBAGLBSA-N	290.367	0.742	10	40	CCCB	
CC(=O)NC1(N2CCOCC2)C(=O)c2ccccc2C1=O	226297627	IJTXYCQLOIGVES-UHFFFAOYSA-N	288.303	0.230	10	40	CCCB	
CN1C(=O)C(=Cc2ccccc2O)C(=O)N(C)C1=S	59139201	NRXNXIQOTKPCJC-UHFFFAOYSA-N	276.317	0.991	10	40	CCCB	
COc1ccc(N2CCN(C(C)=O)[C@@H](C(=O)O)C2)cc1	72343583	KXIDGDPOGWYPLU-CYBMUJFWSA-N	278.308	0.817	10	40	CCCB	
O=C1NC(=O)C(=CNc2ccc(F)cc2F)C(=O)N1	44965566	BIJLFCAAYAXPOM-UHFFFAOYSA-N	267.191	0.627	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1O	5427079	BYZJEJLUWINEIN-UHFFFAOYSA-N	282.708	0.960	10	40	CCCB	
Cc1cccc(N2C(=O)NC(=O)/C(=C/NCCO)C2=O)c1	19235102	RWHUIEJFFJNPAJ-FLIBITNWSA-N	289.291	0.044	10	40	CCCB	
C[C@]1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1	31160039	LJBQMFMENPSWTI-CYBMUJFWSA-N	264.233	0.985	10	40	CCCB	biogenic,in-vitro
COC(=O)c1nonc1/N=N/c1nonc1C(=O)OC	9144761	SXDAPMUCWINHKD-MDZDMXLPSA-N	282.172	0.441	10	40	CCCB	
O=C(NN1C(=O)CSC1=S)c1ccc(O)cc1	967005	WZNZAODCTIERJI-UHFFFAOYSA-N	268.319	0.897	10	40	CCCB	
COc1ccc(N2CCN[C@@H](C(=O)NCC(F)F)C2)cc1	257200075	ABWZNBJTKMSEGL-GFCCVEGCSA-N	299.321	0.855	10	40	CCCB	
CC(C)([N+](=O)[O-])/[N+]([O-])=N/c1nonc1N1CCOCC1	67197398	APUBTSBFNJGNIK-UVTDQMKNSA-N	286.248	0.513	10	40	CCCB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCOCC1)C(=O)C2=O	100919993	WZHBLJSDQPNGIH-HUUCEWRRSA-N	279.336	0.810	10	40	CCCB	
O=C1NC(=O)C(=CNCC2CCCCC2)C(=O)N1	6904464	ZUUNQOSJILZOTH-UHFFFAOYSA-N	251.286	0.406	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NC1CC1	85994163	PYFLIFKWXDCZRH-YVMONPNESA-N	251.311	0.028	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NC[C@H]1CCCO1	5624790	YSOOOFFJOSDQBZ-YIXGCBLDSA-N	295.364	0.045	10	40	CCCB	
[N-]=[N+]=NCCOC(=O)NCCCC[C@H](N)C(=O)O	143468854	RPLCQQYRZLXMKL-ZETCQYMHSA-N	259.266	0.605	10	40	CCCB	in-vitro
Cc1cccc2c(=O)c(C=C3C(=O)NNC3=O)c(O)[nH]c12	36940	FIQRFTFPZKCNNN-UHFFFAOYSA-N	285.259	0.087	10	40	CCCB	
Cc1ccc(N2C(=O)NC(=O)/C(=C/NO)C2=O)c(C)c1	100958862	IDBNTBUPLQBQTC-TWGQIWQCSA-N	275.264	0.749	10	40	CCCB	
O=S1(=O)CC[C@H](S(=O)(=O)Nc2ccc(O)cc2)C1	40166403	JUQDRHPNKHZRSB-JTQLQIEISA-N	291.350	0.321	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H]2O[C@@H]12	100136476	UOZMKJZGCQCPNO-FCIPNVEPSA-N	274.244	0.384	10	40	CCCB	in-vitro
Nc1nnnn1NCc1ccc(N2CCCC2)cc1	7365410	HEQQQVLCLJGYCI-UHFFFAOYSA-N	259.317	0.599	10	40	CCCB	
COc1ccc([C@H]2CC(=O)NC(NC#N)=N2)c(O)c1	31759646	NHQXUEHTYNWEQF-SECBINFHSA-N	260.253	0.388	10	40	CCCB	
CN1CCCc2cc(CNC(=O)[C@@H]3CNC(=O)N3)ccc21	89382501	ATBKJRJSPFVLFG-LBPRGKRZSA-N	288.351	0.367	10	40	CCCB	
CCN(C)c1ccc(CNC(=O)[C@@H](C)NC(N)=O)cc1F	96405450	FGFSXOGNMBVZKI-SECBINFHSA-N	296.346	0.955	10	40	CCCB	
COCCN1C(=O)/C(=C/c2ccc[nH]2)C(=O)NC1=S	105972594	WGSBFGJXILKRLB-VQHVLOKHSA-N	279.321	0.288	10	40	CCCB	
CC(=O)c1c(C)[n+]([O-])c2cc([N+](=O)[O-])ccc2[n+]1[O-]	1819339	JXIRGVCACXXKCB-UHFFFAOYSA-N	263.209	0.526	10	40	CCCB	
Cc1ccc(NNC=C2C(=O)NC(=S)NC2=O)c(C)c1	59281	XWQROKAIYDHTRK-UHFFFAOYSA-N	290.348	0.635	10	40	CCCB	
O=C1NC(=O)C(=CNc2ccccc2C(=O)O)C(=O)N1	3135644	JTKHUIVPXZCMCB-UHFFFAOYSA-N	275.220	0.047	10	40	CCCB	
COc1ccc(N2CCN(C(=O)CNC(C)=O)CC2)cc1	9885524	LFEROJVXPYQTRM-UHFFFAOYSA-N	291.351	0.480	10	40	CCCB	
Cc1ccc(O)c(CN(CC(=O)O)CC(=O)O)c1	16887555	TUBSSJGEKPTQJZ-UHFFFAOYSA-N	253.254	0.672	10	40	CCCB	
CN1CCN(C(=O)[C@@]23CC[C@](C)(C(=O)C2=O)C3(C)C)CC1	101428779	MGXSNIPTSGZECX-HZPDHXFCSA-N	292.379	0.725	10	40	CCCB	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(O)c1	8569620	TVIKAWRXOXTHFE-UHFFFAOYSA-N	278.289	0.315	10	40	CCCB	
[N-]=[N+]=CC(=O)CNS(=O)(=O)c1ccc(Cl)cc1	4863203	PBKBJCMAMCGXLF-UHFFFAOYSA-N	273.701	0.488	10	40	CCCB	
O=C(Cc1nnc2ccccc2n1)N1CCOCC1	6118707	GKFDYENMDUHSOT-UHFFFAOYSA-N	258.281	0.426	10	40	CCCB	
[N-]=[N+]=C1c2ccccc2C(S(=O)(=O)O)=C[C@@H]1O	71624344	XPSVQLDYIXVKGQ-QMMMGPOBSA-N	252.251	0.309	10	40	CCCB	
Cc1ccc(NNC=C2C(=O)NC(=O)NC2=O)cc1	3025859	WTTKSHXOGNHQPF-UHFFFAOYSA-N	260.253	0.161	10	40	CCCB	
CN1CCN(C(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)CC1	20591253	MGXSNIPTSGZECX-JKSUJKDBSA-N	292.379	0.725	10	40	CCCB	
C[C@@H](C/N=N/C[C@@H](C)C1=NCCN1)C1=NCCN1	31391350	KFGPTAMENSGBGP-QIEADNLXSA-N	250.350	0.714	10	40	CCCB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NCCN)C(=O)C2=O	85385687	IACROKIOKHAOSF-OLZOCXBDSA-N	252.314	0.026	10	40	CCCB	
COC(=O)CC(=O)N1CCN(c2ccc(OC)cc2)CC1	3049033	QQJKADUUUQKJPJ-UHFFFAOYSA-N	292.335	0.907	10	40	CCCB	
N[C@@H]1C(=O)NN(c2ccc(Cl)cc2Cl)C1=O	222552365	UMIHQZYSFAESRB-SSDOTTSWSA-N	260.080	0.699	10	40	CCCB	
CCN1C(=O)/C(=C/Nn2cnnc2)SC1=S	5791584	NCJKKWOZBYFFDS-UTCJRWHESA-N	255.328	0.543	10	40	CCCB	
C[C@@H]([C@@H]1SC(=S)NC1=O)[C@H]1SC(=S)NC1=O	253607720	CAXCSMMWQXAWSL-JANPFBAGSA-N	292.432	0.656	10	40	CCCB	
O=C1NC(=O)C(=Cc2cc(Cl)ccc2O)C(=O)N1	5427074	IVHNNIINUJTLNS-UHFFFAOYSA-N	266.640	0.795	10	40	CCCB	
CN1C(=O)/C(=C/c2ccccc2O)C(=O)NC1=S	4724066	KMUJJGGRMAURCW-SOFGYWHQSA-N	262.290	0.649	10	40	CCCB	
COCCNC(=O)c1ccn(-c2ccc(N)cc2)n1	12396180	JGTDKQOTEACQSA-UHFFFAOYSA-N	260.297	0.831	10	40	CCCB	
CC1(C)OCC([N+](=O)[O-])(/[N+]([O-])=N/c2nonc2N)CO1	67197392	WYGWBQZMGSRFLE-RAXLEYEMSA-N	288.220	0.002	10	40	CCCB	
O=C(O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)C(F)(F)F	2028519	OKZBEJACBVMFCS-LURJTMIESA-N	293.197	0.772	10	40	CCCB	
CCCCn1c(=O)c2cc(=[N+]=[N-])c(=O)c3cccc(c3-2)c1=O	4712797	WOJCRYCQRGPVMX-UHFFFAOYSA-N	295.298	0.633	10	40	CCCB	
CN1C(=O)C(=Cc2cccnc2)C(=O)N(C)C1=S	59139155	UIPUYFDDHFOBEO-UHFFFAOYSA-N	261.306	0.680	10	40	CCCB	
CCN1C(=O)/C(=C\NN2CCCCC2)C(=O)N=C1S	6783653	PDWHZMPIQCELPV-HJWRWDBZSA-N	282.369	0.535	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\NCc2ccccc2)C1=O	408537139	CGLRTUZGYZETMK-CSKARUKUSA-N	259.265	0.368	10	40	CCCB	
CCCCN1C(=O)/C(=C/NCCN(C)C)C(=O)NC1=S	19994940	TWVDIYLXDMFKAE-MDZDMXLPSA-N	298.412	0.065	10	40	CCCB	
C[C@]1(c2ccc(N3CCOCC3)cc2)NC(=O)NC1=O	19460309	HJZOCXZAOPNUHE-CQSZACIVSA-N	275.308	0.578	10	40	CCCB	
O=C(Cn1cnc([N+](=O)[O-])n1)c1ccc(O)c(O)c1	36459	NJYZXVXIVXSMQD-UHFFFAOYSA-N	264.197	0.480	10	40	CCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@H]1CCC(=O)N1	65610777	MDKUQCQGVZDQDB-CYBMUJFWSA-N	275.352	0.990	10	40	CCCB	
CO[C@@H]1C[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O1	5431194	VKEYMYCXWAUUIN-CHWFTXMASA-N	286.288	0.495	10	40	CCCB	
CCN(CC)CCNC=C1C(=O)N(C)C(=S)N(C)C1=O	20233754	XYOFPXBYPAGLHS-UHFFFAOYSA-N	298.412	0.017	10	40	CCCB	
COc1cc(C=O)cc(CN(C)CC(=O)O)c1O	39193028	QQAGJDIVMQHQKW-UHFFFAOYSA-N	253.254	0.730	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)c([N+](=O)[O-])c1	6501723	STIGULYZYHVDCE-UHFFFAOYSA-N	290.235	0.565	10	40	CCCB	
CN1C(=O)C(=CNc2ccccc2O)C(=O)N(C)C1=S	4614903	PJGDJIRAASKEMM-UHFFFAOYSA-N	291.332	0.903	10	40	CCCB	
Cc1cc(N/C=C2/C(=O)NC(=S)N(C3CC3)C2=O)no1	17056510	GQJHGXHCPLYDQY-YVMONPNESA-N	292.320	0.685	10	40	CCCB	
O=C1C(=O)[C@H]2CC3(C[C@@H]1N2Cc1ccccc1)OCCO3	1592469	VFKRNAXDVGZWMI-BETUJISGSA-N	287.315	0.915	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1[N+](=O)[O-]	17177974	PHSPJPIGXPJPOR-UHFFFAOYSA-N	292.276	0.422	10	40	CCCB	
Cc1cc(O)ccc1NC=C1C(=O)NC(=S)NC1=O	95470949	CPJVHQVUSCEFMU-UHFFFAOYSA-N	277.305	0.527	10	40	CCCB	
O=C1CSC(=S)N1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	1320309	ZCUDFBWMQUMDIC-HSLWUYEYSA-N	294.357	0.569	10	40	CCCB	
C[C@@](N)(C(=O)O)c1ccc(N2CCOCC2)cc1	8628020	VLDVQIBMHXJFTL-ZDUSSCGKSA-N	250.298	0.782	10	40	CCCB	
O=C(O)CCCn1nnc(-c2ccc(O)c(O)c2)n1	34929296	XYKIUMUHDTZIEY-UHFFFAOYSA-N	264.241	0.616	10	40	CCCB	
CN(C)CCCN1C(=O)[C@H](CC(=O)O)SC1=S	216816362	GSRWGYDZRQPIAT-ZETCQYMHSA-N	276.383	0.642	10	40	CCCB	
CN(C)S(=O)(=O)Nc1ccc(O)c(C(=O)O)c1	11804567	NJORXUCIDWHUHW-UHFFFAOYSA-N	260.271	0.309	10	40	CCCB	
CC(=O)C(=O)[C@@H](C(C)=O)C1(O)C(=O)c2ccccc2C1=O	101402966	QIXKNTSEPXQYHF-LLVKDONJSA-N	288.255	0.160	10	40	CCCB	
Cc1cc(S(=O)(=O)O)ccc1N1N=C(C(=O)O)CC1=O	4578110	WPBFQWYLRKBVCE-UHFFFAOYSA-N	298.276	0.419	10	40	CCCB	
[N-]=[N+]=N[C@@H]1CCO[C@H](n2cnc3c(N)ncnc32)[C@@H]1O	5487054	KZNYYIYCYAXRCC-LIGPWKHUSA-N	276.260	0.367	10	40	CCCB	
CCN1C(=O)/C(=C\NN2CCN(C)CC2)SC1=S	20358019	VYBKLFHWEUFKHM-CMDGGOBGSA-N	286.426	0.460	10	40	CCCB	
CCN/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O	408547021	FCTHCTCIDZYQEY-TWGQIWQCSA-N	263.253	0.351	10	40	CCCB	
CC(C)N1C(=O)/C(=C/NCCCN(C)C)C(=O)NC1=S	101198357	VXJPJSGXTPNMQA-CSKARUKUSA-N	298.412	0.063	10	40	CCCB	
[N-]=[N+]=NC[C@H](O)COCCOC[C@H](O)CN=[N+]=[N-]	147220448	FUTUQTMLVJKHHS-OCAPTIKFSA-N	260.254	0.362	10	40	CCCB	
O=C(NN1C(=O)CSC1=S)c1ccccc1O	4056632	ACOIKGIUQGERMN-UHFFFAOYSA-N	268.319	0.897	10	40	CCCB	
Cc1c(C=C2C(=O)OC(C)(C)OC2=O)cnn1C	72334146	OBLPJSYMKBIXAA-UHFFFAOYSA-N	250.254	0.948	10	40	CCCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\NCC(=O)O	19142506	ADPPVXNSLVXHBV-XFFZJAGNSA-N	259.265	0.967	10	40	CCCB	
CC1(C)OC(=O)C(=CNC(=O)C(C)(C)C)C(=O)O1	1382432	PHIILUSRIDHUHT-UHFFFAOYSA-N	255.270	0.869	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)nc1	12622417	HSZRXEOHJULTFL-UHFFFAOYSA-N	262.294	0.217	10	40	CCCB	
CCn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cn1	16990256	HYYHYCKLJMPHPM-UHFFFAOYSA-N	262.269	0.337	10	40	CCCB	
COc1ccc(N(CC(=O)O)CC(=O)NC2CC2)cc1	34926476	VFZYLEHZFUUAMZ-UHFFFAOYSA-N	278.308	0.865	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)cn1	3067014	IYAXBXGQAHUQHG-UHFFFAOYSA-N	282.712	0.562	10	40	CCCB	
Cc1cc(C=C2C(=O)NC(=S)NC2=O)cc(C)c1O	150883	RTURPTGYULSILK-UHFFFAOYSA-N	276.317	0.923	10	40	CCCB	
O=C1NC(=O)C(=Cc2cccc3cccnc23)C(=O)N1	12421358	RUVGGKDHPPHIMN-UHFFFAOYSA-N	267.244	0.984	10	40	CCCB	
O=C1C(=O)[C@H]2CC3(C[C@H]1N2Cc1ccccc1)OCCO3	104247540	VFKRNAXDVGZWMI-CHWSQXEVSA-N	287.315	0.915	10	40	CCCB	
CN(C)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	6024789	GKIDKXVMGYNKFO-UHFFFAOYSA-N	290.348	0.579	10	40	CCCB	
C[C@]1(NCCNCc2ccc(N)cc2)CCS(=O)(=O)C1	575420105	FUZYPIIFEIJIKK-AWEZNQCLSA-N	297.424	0.525	10	40	CCCB	
O=C(NCc1ccc(N2CCOCC2)cc1)c1cnn[nH]1	54285571	QGMHMNMLGPEAOX-UHFFFAOYSA-N	287.323	0.571	10	40	CCCB	
Cc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	206485	ZHEBRRWFMCHRRS-UHFFFAOYSA-N	261.306	0.822	10	40	CCCB	
CS(C)=C1C(=O)NC(=O)N(c2ccccc2)C1=O	13739370	WBWLUMYOBKMJKZ-UHFFFAOYSA-N	264.306	0.970	10	40	CCCB	
O=[N+]([O-])c1n[nH]c(/N=N\c2nc([N+](=O)[O-])n[nH]2)n1	95116197	ONTREPBSCWLOKI-FPLPWBNLSA-N	254.126	0.155	10	40	CCCB	
CCOC(=O)C(=O)[C@H]1C(=O)C(=O)[C@H](c2ccccc2)C1=O	100330853	LZEUDAOKEUPHRO-NXEZZACHSA-N	288.255	0.240	10	40	CCCB	
Cc1ccc(S(=O)(=O)NCCC(=O)C=[N+]=[N-])cc1	4956890	OUBFCJHJMOPEQB-UHFFFAOYSA-N	267.310	0.533	10	40	CCCB	
[N-]=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O	4521367	BNWKXMCELVEAPW-UHFFFAOYSA-N	250.235	0.814	10	40	CCCB	
Cc1ccc(S(=O)(=O)NCCCC(=O)C=[N+]=[N-])cc1	4837190	LUNVJSJCUHSBDJ-UHFFFAOYSA-N	281.337	0.923	10	40	CCCB	
CC(=O)N1CCN(/C=C2\SC(=S)N(C)C2=O)CC1	618254691	GXVZNEPXIQBITG-CLFYSBASSA-N	285.394	0.482	10	40	CCCB	
N[C@H]1C(=O)NN(c2ccc(Cl)cc2Cl)C1=O	222552442	UMIHQZYSFAESRB-ZETCQYMHSA-N	260.080	0.699	10	40	CCCB	
O=C1NC(=S)N/C1=C/c1ccc(N2CCOCC2)cc1	5331331	WLCWIEPYXAHXOT-FMIVXFBMSA-N	289.360	0.868	10	40	CCCB	
CN1C(=O)N=C(O)/C(=C\NN2CCCCC2)C1=O	16995979	XKKRTYIGBFFQMJ-BQYQJAHWSA-N	252.274	0.409	10	40	CCCB	
CCOC(=O)[C@@H](/N=N\c1ncn[nH]1)/N=N\c1nnn[nH]1	104195785	WVYUJKKXZRPQRH-YXSHYPGLSA-N	279.224	0.075	10	40	CCCB	
O=C1NC(=O)C(=CC2=Cc3ccccc3OC2)C(=O)N1	16733385	VELSYOAIRRFXHW-UHFFFAOYSA-N	270.244	0.755	10	40	CCCB	
COc1ccc(/N=N/c2no[n+]([O-])c2C(N)=O)cc1	15106522	ZELWIPWWIGCKLH-OUKQBFOZSA-N	263.213	0.831	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc(C(=O)O)cc2)C1=O	4809041	FOCATHRHRUAECA-TWGQIWQCSA-N	274.232	0.476	10	40	CCCB	
CN/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	100958864	SDCLNXLOEDQNGD-JXMROGBWSA-N	273.292	0.990	10	40	CCCB	
CN1C(=O)NC(=N)/C(=C\c2ccc3c(c2)OCO3)C1=O	16188908	HPYIFOYGUBEKCP-XBXARRHUSA-N	273.248	0.958	10	40	CCCB	
CC[C@@H](C)N1C(=O)/C(=C\NCCCO)C(=O)N=C1S	102547849	QEKGMOOZSMUQBX-XZZQCUQZSA-N	285.369	0.295	10	40	CCCB	
O=C1NC(=O)C(=Cc2cccc3nccnc23)C(=O)N1	12421356	XPIYSDYERGIJIC-UHFFFAOYSA-N	268.232	0.379	10	40	CCCB	
CN1C(=O)C(=CNc2ccc(O)cc2)C(=O)N(C)C1=O	8375491	XXTXETSPWSGXTE-UHFFFAOYSA-N	275.264	0.738	10	40	CCCB	
CN(C)/N=N\c1nn([C@H]2CCCO2)cc1C(N)=O	104146632	XTWSZYZDYFSVMU-YBKUGDOISA-N	252.278	0.851	10	40	CCCB	
CN1C(=O)/C(=C\[n+]2ccccc2N)SC1=S	4743194	VMTHYQNSIMPKGN-VOTSOKGWSA-O	252.344	0.845	10	40	CCCB	
NC(=O)c1ccc(/N=N\c2c(N)nc(N)nc2O)cc1	104035123	OAZGWSJCTZHRHI-ZCXUNETKSA-N	273.256	0.861	10	40	CCCB	
Cc1nn(C)c(C)c1C=C1C(=O)N(C)C(=O)N(C)C1=O	36619595	YOVWPOCXAUREQV-UHFFFAOYSA-N	276.296	0.471	10	40	CCCB	
COc1ccc(N2CCN(c3n[nH]c(N)n3)CC2)cc1	5702786	PYDRKVSNVMGTTO-UHFFFAOYSA-N	274.328	0.722	10	40	CCCB	
C[n+]1ccc(C[C@@H]2C([N+](=O)[O-])=CNc3ncnn32)cc1	12371984	CZTRSVJAHYYDAX-SNVBAGLBSA-N	273.276	0.430	10	40	CCCB	
Cc1cc(CNC(=O)Cn2cnnn2)ccc1N(C)C	71896273	FJQPKVRGAUTVOI-UHFFFAOYSA-N	274.328	0.364	10	40	CCCB	
CNC(=O)[C@@H]1CN(c2ccc(OC)cc2)CCN1C	72361493	SBDDOQKVKSLAHI-ZDUSSCGKSA-N	263.341	0.562	10	40	CCCB	
O=[N+]([O-])c1nonc1/N=[N+](\[O-])c1nonc1[N+](=O)[O-]	100018906	OLGYTWRNRYNZMU-YHYXMXQVSA-N	272.093	0.195	10	40	CCCB	
[N-]=[N+]=CC(=O)C1[C@H]2C=C[C@@H]3C(C(=O)C=[N+]=[N-])[C@H]4C=C[C@H]1C4C23	104290828	OSMYTTDEZNBHNO-VELKFFBXSA-N	294.314	0.822	10	40	CCCB	
CC[C@@H](C)[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716054	OXOCXUDGVVWWDB-VXNVDRBHSA-N	285.296	0.795	10	40	CCCB	
Cc1cc(N/C=C2/C(=O)NC(=O)N(C(C)C)C2=O)no1	17045957	UPVKEFDCJFNNNX-YVMONPNESA-N	278.268	0.766	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)c(C)c1	44965575	VXYWMOFPHRYMML-UHFFFAOYSA-N	259.265	0.965	10	40	CCCB	
CN1CCCc2cc(CNC(=O)Cn3cnnn3)ccc21	58768851	PFQKFBNJMBRTAT-UHFFFAOYSA-N	286.339	0.372	10	40	CCCB	
CCOC(=O)C(=O)[C@@H]1C(=O)C(=O)[C@H](c2ccccc2)C1=O	100330857	LZEUDAOKEUPHRO-ZJUUUORDSA-N	288.255	0.240	10	40	CCCB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)NCCN)C(=O)C2=O	103697706	IACROKIOKHAOSF-CHWSQXEVSA-N	252.314	0.026	10	40	CCCB	
CCOC(=O)[C@@H](/N=N\c1ncn[nH]1)/N=N/c1nnn[nH]1	104195794	WVYUJKKXZRPQRH-PEOGWYLDSA-N	279.224	0.075	10	40	CCCB	
O=C(CN1CCOCC1)NCc1cc([N+](=O)[O-])ccc1O	5003963	ZHFMFSLUSGNTGW-UHFFFAOYSA-N	295.295	0.249	10	40	CCCB	
CN(C)N(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1	575420015	DEDGPIJYTQPLDO-CYBMUJFWSA-N	283.397	0.735	10	40	CCCB	
[N-]=[N+]=N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	77272588	NZPDOBJGGCDISD-LBELIVKGSA-N	295.295	0.321	10	40	CCCB	in-vitro
CC(=O)NC1=NC(=O)/C(=C/NCc2ccco2)S1	618255200	RIRRRYJSZVEFAZ-TWGQIWQCSA-N	265.294	0.976	10	40	CCCB	
C[C@@]1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1	31160035	LJBQMFMENPSWTI-ZDUSSCGKSA-N	264.233	0.985	10	40	CCCB	biogenic,in-vitro
COc1nonc1/N=N/N(C)c1nonc1OC	6878769	NJMINIPBUOZTKB-MDWZMJQESA-N	255.194	0.605	10	40	CCCB	
COc1ccc(N2CCN(C(=O)CCN)CC2)cc1F	98138810	XGLJTWXEZVWRDY-UHFFFAOYSA-N	281.331	0.832	10	40	CCCB	
Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C	478995	AATVNHRFKKDHFE-UXBLZVDNSA-N	277.349	0.898	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccc(O)cc1O	6562329	UXCRNCSXENFIHQ-UHFFFAOYSA-N	264.262	0.012	10	40	CCCB	
O=C1NC(=O)C(=CNc2cccc3ncccc23)C(=O)N1	100926470	FVBUEQXMTIHNKT-UHFFFAOYSA-N	282.259	0.897	10	40	CCCB	
Cc1cc(CNC(=O)[C@H](C)NC(N)=O)ccc1N(C)C	78912532	ASIXCOSLXZJYSN-JTQLQIEISA-N	278.356	0.734	10	40	CCCB	
Nc1ccc(CS(=O)(=O)N2CCC(O)CC2)cc1	22148230	QHSVXWWDEBAIDW-UHFFFAOYSA-N	270.354	0.555	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNNc1ccc(Cl)cc1	5544534	YDVMRZNXDBQXSG-UHFFFAOYSA-N	296.739	0.671	10	40	CCCB	
COc1ccc(N2CCN(CC(=O)N(C)C)CC2)cc1	57467028	FPLKQYXPMAUKLI-UHFFFAOYSA-N	277.368	0.905	10	40	CCCB	
COc1cc(NS(C)(=O)=O)ccc1NS(C)(=O)=O	1610486	SBFGJVZAUCNRMO-UHFFFAOYSA-N	294.354	0.438	10	40	CCCB	
N[C@@](Cc1ccc(O)c(O)c1)(C(=O)O)C(F)(F)F	2379365	WRJXYKIHRALFGX-VIFPVBQESA-N	265.187	0.985	10	40	CCCB	
O=C1NN=C(c2ccccc2)/C1=C/NN1CCOCC1	13394493	SLBQJRORRZPQLI-BENRWUELSA-N	272.308	0.241	10	40	CCCB	
CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCOCC1)C(=O)C2=O	3104984	WZHBLJSDQPNGIH-LSDHHAIUSA-N	279.336	0.810	10	40	CCCB	
COc1ccc2c(c1)CCCN2CC(=O)NC(N)=O	24242849	UWGLACVDJZLUTI-UHFFFAOYSA-N	263.297	0.643	10	40	CCCB	
N[C@H](CC(=O)O)c1ccc(N2CCOCC2)cc1	44217961	IJOGESJQZMTSKZ-GFCCVEGCSA-N	250.298	0.998	10	40	CCCB	
CNC(=O)c1[nH]cnc1C(=O)Nc1ccc(N)cc1	8564988	CNIFNMYBLJUKQF-UHFFFAOYSA-N	259.269	0.604	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O	4553277	BPWLZLMNMKZPLP-XQRVVYSFSA-N	281.249	0.748	10	40	CCCB	
C[C@@H](C(=O)N(C)Cc1ccccc1O)S(C)(=O)=O	53916265	PSRVREKEPLDMCH-VIFPVBQESA-N	271.338	0.784	10	40	CCCB	
C[n+]1ccc(C[C@H]2[C@@H]([N+](=O)[O-])C=Nc3ncnn32)cc1	102813839	VGZGORHCDOSFQA-QWRGUYRKSA-N	273.276	0.248	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NCc1ccco1	1273017	VLXVNLUYPDESOZ-JXMROGBWSA-N	291.332	0.659	10	40	CCCB	
CN1C(=O)/C(=C/c2ccc(C(=O)O)cc2)C(=O)NC1=S	408914532	QHAKATFMVSRMFT-RMKNXTFCSA-N	290.300	0.641	10	40	CCCB	
COCCCN1C(=O)[C@@H](CC(=O)O)SC1=S	216814109	CCGUEHSFKPEVGM-ZCFIWIBFSA-N	263.340	0.727	10	40	CCCB	
C[C@]1(NCc2ccc(N)cc2)CCS(=O)(=O)C1	44933729	WWYBEPZATKWPJF-LBPRGKRZSA-N	254.355	0.936	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\NCCSC(C)(C)C)C1=O	6906273	QFHBDIJHQGKSPW-BQYQJAHWSA-N	285.369	0.700	10	40	CCCB	
C[C@H](CCc1ccccc1)NC=C1C(=O)NC(=O)NC1=O	8489900	SCRATSUBDTVTTE-SNVBAGLBSA-N	287.319	0.847	10	40	CCCB	
[N-]=[N+]=N[C@@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO	34164764	XDRZJDXXQHFAAE-DSYKOEDSSA-N	276.260	0.367	10	40	CCCB	
N/C=C1\C(=O)NC(=O)N(CCc2ccccc2)C1=O	408536416	WLHUKQFSKXBIKK-CSKARUKUSA-N	259.265	0.150	10	40	CCCB	
COc1ccc(N2CCN(C(N)=O)CC2)c([N+](=O)[O-])c1	4740991	GJIBRPCUPVSJLG-UHFFFAOYSA-N	280.284	0.804	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1N	75250328	PLJMIWVAKWLOTO-UHFFFAOYSA-N	276.321	0.404	10	40	CCCB	
CC(=O)Nc1nonc1/N=[N+](\[O-])c1nonc1NC(C)=O	101555247	AVSBVJBXYMOEQI-WJDWOHSUSA-N	296.203	0.295	10	40	CCCB	
CCN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@H]1O	575421916	TUNPPDLQILKBAO-CHWSQXEVSA-N	284.381	0.249	10	40	CCCB	
CC[C@@H]1SC(=S)N(CCS(=O)(=O)O)C1=O	16808023	PJXRKDVQJJKSNQ-YFKPBYRVSA-N	269.369	0.513	10	40	CCCB	
CCNc1nc(=O)n([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	101623312	TXRRVNODEOVMHL-UTLUCORTSA-N	294.315	0.942	10	40	CCCB	
CC1(C)OC(=O)C(=CNc2ccc(C(N)=O)cc2)C(=O)O1	2561938	GJBYPCPNZVIJLT-UHFFFAOYSA-N	290.275	0.917	10	40	CCCB	
CCCCN1C(=O)NC(=O)/C(=C\NCCCN(C)C)C1=O	19950324	XWVCSCUUJUNROC-ZHACJKMWSA-N	296.371	0.290	10	40	CCCB	
CN1C(=O)C(=CNc2ccc(O)cc2)C(=O)N(C)C1=S	16188940	XGKUPNBKHYSRJI-UHFFFAOYSA-N	291.332	0.903	10	40	CCCB	
CC(=O)N1CCN(c2ccc(OC[C@H](O)CO)cc2)CC1	33637057	RSNPJZUMLUAMBE-CQSZACIVSA-N	294.351	0.087	10	40	CCCB	
CC1(C)OC(=O)C(=CN2CCC[C@@H]2C(=O)O)C(=O)O1	19908469	AAIYGRHJPHZION-MRVPVSSYSA-N	269.253	0.255	10	40	CCCB	
CCn1cccc1C=C1C(=O)N(C)C(=O)N(C)C1=O	408936851	QANUWKVQMYWRQB-UHFFFAOYSA-N	261.281	0.942	10	40	CCCB	
C[C@](N)(C(=O)O)c1ccc(N2CCOCC2)cc1	1717858	VLDVQIBMHXJFTL-CYBMUJFWSA-N	250.298	0.782	10	40	CCCB	
O=C1NC(=O)C(=CNc2nc3ccccc3s2)C(=O)N1	44827502	KYHNGYMPVJXNBW-UHFFFAOYSA-N	288.288	0.958	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1cccc(O)c1Cl	466989	AIPQICYOXMMWSQ-UHFFFAOYSA-N	282.708	0.960	10	40	CCCB	
COc1ccccc1NC=C1C(=O)NC(=S)NC1=O	5687049	RWAHXHQZTNUOPO-UHFFFAOYSA-N	277.305	0.522	10	40	CCCB	
CCN(CC)CCN/C=C1/C(=O)N=C(S)N(C)C1=O	102540316	SZRMBLRNMMSRMG-HJWRWDBZSA-N	284.385	0.086	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O	4825074	GCTRYQSKALFXJD-DSYKOEDSSA-N	276.260	0.367	10	40	CCCB	
COc1ccc(N2CCN([C@@H](C)C(N)=O)CC2)cc1	57322007	SEOKZSCKQFTMPB-NSHDSACASA-N	263.341	0.691	10	40	CCCB	
CO[C@@H]1C[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O1	5431196	VKEYMYCXWAUUIN-ZRUFSTJUSA-N	286.288	0.495	10	40	CCCB	
COCCN1C(=O)NC(=O)/C(=C\c2cccs2)C1=O	96234398	AOCGBZAMIDZENI-VQHVLOKHSA-N	280.305	0.856	10	40	CCCB	
Nc1nc(=O)n(N)c(N)c1/N=N/c1ccc([N+](=O)[O-])cc1	68602471	RHBXRNDBIFVTIM-FOCLMDBBSA-N	290.243	0.445	10	40	CCCB	
CCN1C(=O)/C(=C\N2CCN(C)CC2)SC1=S	19831714	KBEYYNMHHDIIHQ-CMDGGOBGSA-N	271.411	0.955	10	40	CCCB	
Nc1nc(=O)c2[nH]c(/N=N/SCCC(=O)O)nc2[nH]1	1682620	RPISGTSEXDPEOM-CCEZHUSRSA-N	283.273	0.435	10	40	CCCB	
Nc1ccc(-n2nnnc2CN2CCOCC2)cc1	20081411	WABOYEUKHRBPOG-UHFFFAOYSA-N	260.301	0.077	10	40	CCCB	
Cc1cc(CNC(=O)CNS(C)(=O)=O)ccc1N(C)C	95394900	UHSJHXVZCWACNE-UHFFFAOYSA-N	299.396	0.226	10	40	CCCB	
O=C(N1CCOCC1)[n+]1ccc(N2CCOCC2)cc1	368081	PKKRHPLCHFWZJU-UHFFFAOYSA-N	278.332	0.111	10	40	CCCB	
C[C@@]1(NCc2ccc(N)cc2)CCS(=O)(=O)C1	44933731	WWYBEPZATKWPJF-GFCCVEGCSA-N	254.355	0.936	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1nc2ccccc2[nH]1	2277299	LTCXQGMRUBAJEN-UHFFFAOYSA-N	272.289	0.477	10	40	CCCB	
CC(C)C[C@@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716045	FJVXDYWWEKHGBY-SECBINFHSA-N	285.296	0.795	10	40	CCCB	
Cc1ccccc1NNC=C1C(=O)NC(=O)NC1=O	3090885	LHYLUMRVMGTTOO-UHFFFAOYSA-N	260.253	0.161	10	40	CCCB	
O=C1NC(=O)C(=Cc2cc3c(cc2Cl)OCO3)C(=O)N1	3141421	BLBYAUBZMCRDLN-UHFFFAOYSA-N	294.650	0.818	10	40	CCCB	
CN1C(=O)/C(=C/c2cn(C)c(=O)n(C)c2=O)c2ccccc21	48532171	TUHQHMBUVMQVSB-XYOKQWHBSA-N	297.314	0.601	10	40	CCCB	
C[C@H](c1c(O)ccc2c1OCC2=O)N1CCNCC1	256049981	CDCFNOLQFQBMIH-SECBINFHSA-N	262.309	0.934	10	40	CCCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)[C@@H]1CCC(=O)N1	60678632	MDKUQCQGVZDQDB-ZDUSSCGKSA-N	275.352	0.990	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CN1CCc2ccccc2C1	3200621	NMDUQCGJGSMLOZ-UHFFFAOYSA-N	287.344	0.460	10	40	CCCB	
COCC(=O)N1CCN(c2ccc(OC)cc2)CC1	70237655	RINYGZZMJPESJX-UHFFFAOYSA-N	264.325	0.990	10	40	CCCB	
CC1(C)[C@@]2(C(=O)NCCN)CC[C@@]1(C)C(=O)C2=O	103697712	IACROKIOKHAOSF-STQMWFEESA-N	252.314	0.026	10	40	CCCB	
CC(C)N1C(=O)/C(=C\NCc2ccco2)C(=O)NC1=S	5625176	UDSXLXBOHRKANP-YFHOEESVSA-N	293.348	0.905	10	40	CCCB	
Nc1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)cc1	217417143	JGLFRQZBINVIQM-UWVGGRQHSA-N	283.378	0.129	10	40	CCCB	
CC(=O)OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	5663440	NLHQFBSARLTXOR-KHQFGBGNSA-N	295.255	0.066	10	40	CCCB	
COc1ccc(N2CCN[C@@H](C(=O)N(C)C)C2)cc1	72363424	ZODZJJVTGFALML-CYBMUJFWSA-N	263.341	0.562	10	40	CCCB	
C[C@@H](CC(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O	73658978	GHNVMTHOLXEAFV-QMMMGPOBSA-N	257.249	0.931	10	40	CCCB	
CC1(C)[C@@]2(C(=O)N3CCNCC3)CC[C@@]1(C)C(=O)C2=O	103697700	SFTVRIMABPBBAO-GJZGRUSLSA-N	278.352	0.383	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\Nc2ccc(F)cc2F)C1=O	408532938	NESSKKAMURYAHE-FNORWQNLSA-N	281.218	0.969	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H]2O[C@@H]12	4830660	UOZMKJZGCQCPNO-DEGSGYPDSA-N	274.244	0.384	10	40	CCCB	in-vitro
Nc1ccc(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)cc1	58082947	AWGRXYPBZHBOAY-AWEZNQCLSA-N	295.408	0.578	10	40	CCCB	
COc1ccc(-n2nnnc2CN2CCNCC2)cc1	26422816	LLQSUMPRFHENBV-UHFFFAOYSA-N	274.328	0.076	10	40	CCCB	
CN(C)c1ccc([C@@H]2NCCC(=O)N2)cc1[N+](=O)[O-]	408736678	FGNWZZSBBGSWEM-GFCCVEGCSA-N	264.285	0.769	10	40	CCCB	
[N-]=[N+]=C(C(=O)O)C(=O)CCc1ccc([N+](=O)[O-])cc1	35635584	ROOUPRYNXZZPSC-UHFFFAOYSA-N	263.209	0.852	10	40	CCCB	
NS(=O)(=O)c1ccc(/N=N/N2CCOCC2)cc1	18061813	JPIORAISHMNQFE-OUKQBFOZSA-N	270.314	0.665	10	40	CCCB	
Cn1c(=O)c2nc(/N=N\N3CCCCC3)[nH]c2n(C)c1=O	102913777	RQGWQNHUKBEGFE-NXVVXOECSA-N	291.315	0.445	10	40	CCCB	
COc1ccc(N2CCN[C@H](C(=O)N(C)C)C2)cc1	72363423	ZODZJJVTGFALML-ZDUSSCGKSA-N	263.341	0.562	10	40	CCCB	
Cc1ccnc(NC=C2C(=O)NC(=S)NC2=O)c1	2336509	BJRUSGCAUCPXHW-UHFFFAOYSA-N	262.294	0.217	10	40	CCCB	
C[C@H](CC(=O)C=[N+]=[N-])N1C(=O)c2ccccc2C1=O	73658981	GHNVMTHOLXEAFV-MRVPVSSYSA-N	257.249	0.931	10	40	CCCB	
O[C@]1(CNCc2ccc3c(c2)CCCO3)CCNC1	77437727	CLRCQCJJXJFKHN-OAHLLOKOSA-N	262.353	0.826	10	40	CCCB	
Cc1cccc(NC=C2C(=O)NC(=S)NC2=O)n1	12622424	UBAIZQYMTGGXFA-UHFFFAOYSA-N	262.294	0.217	10	40	CCCB	
O=c1[nH]c2ncnc(/N=N/c3ncnc4[nH]c(=O)[nH]c34)c2[nH]1	17107872	KCUOBBOOWPELKQ-FMQUCBEESA-N	298.226	0.021	10	40	CCCB	
CN1C(=O)C(=Cc2ccc(O)cc2O)C(=O)N(C)C1=S	59139209	HQIJRHPNXZNMMQ-UHFFFAOYSA-N	292.316	0.697	10	40	CCCB	
COCCN(C)CC(=O)NCc1ccc(N(C)C)cc1	49236772	BIKRPJMGABOEDV-UHFFFAOYSA-N	279.384	0.947	10	40	CCCB	
COC(=O)c1sccc1N/C=C1\C=NNC1=O	3210211	NZARBSSYDNFJES-GQCTYLIASA-N	251.267	0.946	10	40	CCCB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	5663442	NLHQFBSARLTXOR-QXFUBDJGSA-N	295.255	0.066	10	40	CCCB	
Nc1ccc(OCc2ncc(C(=O)O)c(=O)[nH]2)cc1	226103449	DVOLIJRZFGHDJD-UHFFFAOYSA-N	261.237	0.629	10	40	CCCB	
Cc1ccc(N2N=C(C(=O)O)[C@H](CCO)C2=O)cc1	100758230	VMAWAEIUZDZIHF-JTQLQIEISA-N	262.265	0.781	10	40	CCCB	
CC1=C(C(N)=O)[C@H](c2ccc(N(C)C)cc2)N2NC=NC2=N1	4193625	MVBFWJXRPYFYLT-ZDUSSCGKSA-N	298.350	0.771	10	40	CCCB	
O=C(O)C1=C[C@H](c2ccccc2O)n2ncnc2N1	102243622	NGIJZTWKTSQCGY-SECBINFHSA-N	258.237	0.967	10	40	CCCB	
CNC(=O)NC(=O)CCN(C)c1ccc(OC)c(OC)c1	58159219	LFUSFXXKAPEYBO-UHFFFAOYSA-N	295.339	0.986	10	40	CCCB	
Cc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)OCO2	408990117	MPFBROJZEKRIMZ-UHFFFAOYSA-N	274.232	0.473	10	40	CCCB	
Cc1c[n+](C)ccc1C[C@@H]1C([N+](=O)[O-])=CNc2ncnn21	3617155	KDORVVYMBILJRI-LLVKDONJSA-N	287.303	0.738	10	40	CCCB	
Cn1nc(NCc2ccc(O)cc2O)cc1C(N)=O	256050605	FSFAESDIDLJCGY-UHFFFAOYSA-N	262.269	0.542	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\c2c[nH]c3ccc(O)cc23)C1=O	9341556	PUXMBOXMRGPILZ-ONNFQVAWSA-N	285.259	0.965	10	40	CCCB	
CN(C)/N=N/c1nn([C@H]2CCCO2)cc1C(N)=O	16999673	XTWSZYZDYFSVMU-AQUFRFDZSA-N	252.278	0.851	10	40	CCCB	
CC([C@H]1SC(=S)NC1=O)[C@H]1SC(=S)NC1=O	5733847	CAXCSMMWQXAWSL-QWWZWVQMSA-N	292.432	0.656	10	40	CCCB	
CN1C(=O)N[C@](C)(c2ccc(N3CCOCC3)cc2)C1=O	19459941	AYPQLQDCUCKYNJ-OAHLLOKOSA-N	289.335	0.920	10	40	CCCB	
Cc1cccc(CNC=C2C(=O)NC(=O)NC2=O)c1	19691556	XSGLCCWESORRQE-UHFFFAOYSA-N	259.265	0.335	10	40	CCCB	
CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)C(=O)NC1=S	408917111	MVHXRXPIXOSIEZ-XBXARRHUSA-N	290.300	0.672	10	40	CCCB	
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	5663437	NLHQFBSARLTXOR-NQMVMOMDSA-N	295.255	0.066	10	40	CCCB	
O=C1NC(=O)C(=CNc2cccc(C(=O)O)c2)C(=O)N1	100836368	QXMXIUUGSQKUKM-UHFFFAOYSA-N	275.220	0.047	10	40	CCCB	
CCOC(=O)C(=O)[C@@H]1C(=O)C(=O)[C@@H](c2ccccc2)C1=O	100330847	LZEUDAOKEUPHRO-UWVGGRQHSA-N	288.255	0.240	10	40	CCCB	
CN1C(=O)C(=Cc2cccc(O)c2)C(=O)N(C)C1=O	5510019	FWVFVLXOJGZPAB-UHFFFAOYSA-N	260.249	0.826	10	40	CCCB	
COC(=O)c1[nH]nc(C)c1/N=N/N1CCC(C(N)=O)CC1	16932257	VHCLZVKBDAIBLF-WUKNDPDISA-N	294.315	0.701	10	40	CCCB	
COc1ccc(N2CCN(C(=O)CN)CC2)cc1F	82573713	LGXCYWZZSPPIJH-UHFFFAOYSA-N	267.304	0.442	10	40	CCCB	
CCN1CCN(C(=O)COc2ccc(N)cc2)CC1	40293260	NYZCMRRVWWITTI-UHFFFAOYSA-N	263.341	0.812	10	40	CCCB	
Nc1nc(SCC(=O)c2ccc(O)c(O)c2)n[nH]1	4393400	QMTXZHBCZWCOCR-UHFFFAOYSA-N	266.282	0.773	10	40	CCCB	
CC[C@@H](C)N1C(=O)/C(=C/NC2CC2)C(=O)NC1=S	5817697	BCOJNTZDBDDBLF-TUOMEMKJSA-N	267.354	0.664	10	40	CCCB	
CC1(C)N=C(N)N=C(N)N1CCCOc1ccc(N)cc1	1719604	UXPVYJZSPPVRPG-UHFFFAOYSA-N	290.371	0.719	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C/NC[C@@H]1CCCO1	1864795	YSOOOFFJOSDQBZ-HZAKCSEPSA-N	295.364	0.045	10	40	CCCB	
Cc1nc2n(n1)[C@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2	102278374	NJCHUZLYEMSKJI-VIFPVBQESA-N	288.263	0.981	10	40	CCCB	
CC(=O)N1CC(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O	4052022	SYFVNJGPALDWRA-MDWZMJQESA-N	287.319	0.598	10	40	CCCB	
CN1C(=O)C(=CNC(=O)c2ccccc2)C(=O)N(C)C1=O	408533507	SUQSGJKANBZNDU-UHFFFAOYSA-N	287.275	0.351	10	40	CCCB	
COc1ccc(N2CCN(C)[C@H](C(=O)N(C)C)C2)cc1	248036339	UVPIRYWHIMVOSI-AWEZNQCLSA-N	277.368	0.904	10	40	CCCB	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N	15106562	GZSDAHQGNUAEBC-PRJMDXOYSA-N	266.261	0.093	10	40	CCCB	
O=C1c2c(O)ccc(O)c2C(=O)c2c(O)c(O)cc(O)c21	4411268	LLDSAQJCCUZHBA-UHFFFAOYSA-N	288.211	0.990	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1C	6815064	WTEBDIJJTUBOOP-UHFFFAOYSA-N	259.265	0.965	10	40	CCCB	
Cn1ccnc1C(=O)NCCc1ccc(O)c(O)c1	72294902	MIZJBILOGFTWHL-UHFFFAOYSA-N	261.281	0.804	10	40	CCCB	
[N-]=[N+]=NC[C@@H](O)COCCOC[C@H](O)CN=[N+]=[N-]	147220833	FUTUQTMLVJKHHS-HTQZYQBOSA-N	260.254	0.362	10	40	CCCB	
CC([C@@H]1SC(=S)NC1=O)[C@H]1SC(=S)NC1=O	16576221	CAXCSMMWQXAWSL-FFJXCCJNSA-N	292.432	0.656	10	40	CCCB	
COC(=O)C[C@H](NCc1ccccc1O)C(=O)O	2548410	MGKIFNXJFGCNGY-VIFPVBQESA-N	253.254	0.498	10	40	CCCB	
CCN1C(=O)/C(=C/N2CCC(C(N)=O)CC2)SC1=S	2408844	ULSVOHXDZUYALM-CLFYSBASSA-N	299.421	0.905	10	40	CCCB	
CN/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O	408533494	SPKNWCAHQNKBKF-JXMROGBWSA-N	273.292	0.990	10	40	CCCB	
C[n+]1ccc(C[C@@H]2[C@H]([N+](=O)[O-])C=Nc3ncnn32)cc1	102813826	VGZGORHCDOSFQA-GHMZBOCLSA-N	273.276	0.248	10	40	CCCB	
O=C(O)CCCN1C(=O)[C@@H](CC(=O)O)SC1=S	32594644	JCCPJEPVJSRBSG-RXMQYKEDSA-N	277.323	0.555	10	40	CCCB	
O=C(O)C1=C[C@@H](c2ccccc2O)n2ncnc2N1	102243618	NGIJZTWKTSQCGY-VIFPVBQESA-N	258.237	0.967	10	40	CCCB	
O=C1NC(=S)N(C2CC2)C(=O)/C1=C\NN1CCCCC1	13757992	NOHXRTVJRHNLRJ-NTMALXAHSA-N	294.380	0.267	10	40	CCCB	
COc1cccc([C@H]2C=C(C(=O)O)Nc3ncnn32)c1O	102278137	JTZOUDCLPHCWNA-SECBINFHSA-N	288.263	0.976	10	40	CCCB	
CC[C@@H]1COC2=NC(=O)/C(=C\NCCCN(C)C)C(=N)N21	104268750	DRTZAMOCXZIZLZ-BHSHLBPJSA-N	293.371	0.396	10	40	CCCB	
COc1ccc(N2CCN(S(=O)(=O)CCN)CC2)cc1	11919918	YYVBITFNVSORQE-UHFFFAOYSA-N	299.396	0.106	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\NNc2ccccc2Cl)C1=O	408537265	ZTVHYHQFIKXQPV-VOTSOKGWSA-N	294.698	0.849	10	40	CCCB	
Cc1nc2n(n1)[C@@H](c1ccc(O)c(O)c1)C=C(C(=O)O)N2	102278379	NJCHUZLYEMSKJI-SECBINFHSA-N	288.263	0.981	10	40	CCCB	
Cc1nn(C)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O	20606561	ZRYPPRGGAQLVAE-UHFFFAOYSA-N	262.269	0.162	10	40	CCCB	
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NCCN)C(=O)C2=O	85385684	IACROKIOKHAOSF-QWHCGFSZSA-N	252.314	0.026	10	40	CCCB	
O=c1[nH]c(/C=C/c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-]	15009254	MLSWHGPRFDEWHW-DUXPYHPUSA-N	291.219	0.965	10	40	CCCB	
CN1C(=O)N[C@@](C)(c2ccc(N3CCOCC3)cc2)C1=O	19459939	AYPQLQDCUCKYNJ-HNNXBMFYSA-N	289.335	0.920	10	40	CCCB	
CN/C=C1/C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	408536687	XHMDEFAFZPUSLF-YFHOEESVSA-N	275.264	0.381	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/Nc2ccc(C(=O)O)cc2)C1=O	209876591	RDSVZZOYKPDVFA-TWGQIWQCSA-N	289.247	0.389	10	40	CCCB	
CNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C	5340452	XBPVUMBMXNWFHT-CYBMUJFWSA-N	292.383	0.218	10	40	CCCB	
O=C1NC(=O)C(=CNc2cccc([N+](=O)[O-])c2)C(=O)N1	2557107	GOIJOBKXZHWXDK-UHFFFAOYSA-N	276.208	0.257	10	40	CCCB	
Nc1ccc(OCC(=O)NC[C@H]2CCCO2)cc1	20155145	ZETRADSGEBIMCI-GFCCVEGCSA-N	250.298	0.943	10	40	CCCB	
COc1ccc2c(c1O)CN1CCC(=O)C[C@H]1[C@H]2O	13407290	KKEILHMWZAIWRB-AAEUAGOBSA-N	263.293	0.981	10	40	CCCB	
O=C1c2ccccc2C(=O)N1N=[N+]([O-])N1CCOCC1	104229954	AZXZODIWLWRJIJ-UHFFFAOYSA-N	276.252	0.407	10	40	CCCB	
CN1c2cc3c(cc2C(=O)NC12CCNCC2)OCO3	72221251	RNDUVUQIIGJJAB-UHFFFAOYSA-N	275.308	0.675	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/Nc2ccc(F)cc2)C1=O	13773816	YQWYDXGGJMXLEO-TWGQIWQCSA-N	263.228	0.830	10	40	CCCB	
O=C(O)CCCN1C(=O)[C@H](CC(=O)O)SC1=S	32594645	JCCPJEPVJSRBSG-YFKPBYRVSA-N	277.323	0.555	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N1	12652149	UEKKMFYSRAMCCM-UHFFFAOYSA-N	277.192	0.050	10	40	CCCB	
O=C1NC(=S)N=C(O)/C1=C/NN1CCCCC1	2268927	OHRZNPAWKFNVRA-UHFFFAOYSA-N	254.315	0.232	10	40	CCCB	
CC(C)N1C(=O)/C(=C\NCCCN(C)C)C(=O)NC1=S	20464107	VXJPJSGXTPNMQA-NTMALXAHSA-N	298.412	0.063	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(F)cc1	17174195	VOTDUFAERQQDQD-UHFFFAOYSA-N	265.269	0.652	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H]2O[C@@H]12	4830661	UOZMKJZGCQCPNO-SXVXDFOESA-N	274.244	0.384	10	40	CCCB	in-vitro
CN(C)c1ccc(/C=c2\sc3n(c2=O)CCN=3)cc1	4158481	GVGMTKQRCIDIIE-XFXZXTDPSA-N	273.361	0.438	10	40	CCCB	
COc1ccc(N2CCN(CC(=O)O)CC2)cc1	6136628	RCTDDWZVRYXUAY-UHFFFAOYSA-N	250.298	0.902	10	40	CCCB	in-vitro
NC(=O)C1CCN(Cc2cc3c(cc2O)OCO3)CC1	23381776	ZCNWQJVFZOJSBZ-UHFFFAOYSA-N	278.308	0.818	10	40	CCCB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2=O	85385679	SFTVRIMABPBBAO-CABCVRRESA-N	278.352	0.383	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNCC1CCCCC1	6904466	WDBXLSGSBDYWTK-UHFFFAOYSA-N	267.354	0.571	10	40	CCCB	
C[n+]1ccc(C[C@@H]2[C@@H]([N+](=O)[O-])C=Nc3ncnn32)cc1	102813836	VGZGORHCDOSFQA-MNOVXSKESA-N	273.276	0.248	10	40	CCCB	
Cc1cc(C)nc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)n1	4198734	CPLKVMTXZAKMDE-UHFFFAOYSA-N	289.295	0.440	10	40	CCCB	
Cc1cc(C)nc(NC=C2C(=O)NC(=S)NC2=O)c1	10272053	PGRYVCBIPYNKDO-UHFFFAOYSA-N	276.321	0.525	10	40	CCCB	
COc1cccc([C@@H]2C=C(C(=O)O)Nc3ncnn32)c1O	102278130	JTZOUDCLPHCWNA-VIFPVBQESA-N	288.263	0.976	10	40	CCCB	
CN(C)c1ccc(/C=c2/sc3n(c2=O)CCCN=3)cc1	2447137	JWUSLKLZGDDQJI-JLHYYAGUSA-N	287.388	0.828	10	40	CCCB	
Cc1cc(CNS(=O)(=O)N(C)C)ccc1N(C)C	71924093	RTGOARWFMJPZSI-UHFFFAOYSA-N	271.386	0.957	10	40	CCCB	
COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1	408917244	PSOFJNHBCYMCTF-JXMROGBWSA-N	276.317	0.952	10	40	CCCB	
CC1=NN(C(N)=O)C(=O)[C@@H]1/N=N/c1ccc(C(N)=O)cc1	100524844	DTSCXBWRUIMYCT-HOBGCTPMSA-N	288.267	0.535	10	40	CCCB	
CC1(C)[C@]2(C)CC[C@]1(C(=O)N1CCNCC1)C(=O)C2=O	103697695	SFTVRIMABPBBAO-HUUCEWRRSA-N	278.352	0.383	10	40	CCCB	
CCN(Cc1ccc(N)cc1)[C@@H]1CS(=O)(=O)C[C@@H]1O	575421917	TUNPPDLQILKBAO-OLZOCXBDSA-N	284.381	0.249	10	40	CCCB	
COc1ccc(/C=C2\C(=O)NC(=S)N(C)C2=O)cc1O	408909612	HNRDQAAQDAELFR-VMPITWQZSA-N	292.316	0.657	10	40	CCCB	
CC(=O)Nc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1	1638343	NAXHUSZYWNCBOG-UHFFFAOYSA-N	273.248	0.394	10	40	CCCB	
CN(C)c1ccc(/C=c2\sc3n(c2=O)CCCN=3)cc1	13115592	JWUSLKLZGDDQJI-RAXLEYEMSA-N	287.388	0.828	10	40	CCCB	
O=C1NC(=O)C(=CNc2ccc3oc(=O)ccc3c2)C(=O)N1	9089600	JKNDZNIETAMKOX-UHFFFAOYSA-N	299.242	0.455	10	40	CCCB	
O=C1NC(=O)C(=CNc2cc(Cl)ccc2O)C(=O)N1	3141342	GYDGUGNBEPVFST-UHFFFAOYSA-N	281.655	0.707	10	40	CCCB	
CC(=O)c1c(/C=C/N(C)C)[n+]([O-])c2ccccc2[n+]1[O-]	3128188	OADIVLOHTMMQBM-CMDGGOBGSA-N	273.292	0.842	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=C/C=C/c1ccc([N+](=O)[O-])o1	5582011	KYBGFVVGUJFSTL-OWOJBTEDSA-N	293.260	0.658	10	40	CCCB	
[N-]=[N+]=C1c2ccccc2C(S(=O)(=O)O)=C[C@H]1O	71624346	XPSVQLDYIXVKGQ-MRVPVSSYSA-N	252.251	0.309	10	40	CCCB	
CN1CCN([C@H](CN)c2ccc3c(c2)CCN3C)CC1	34936245	UDXHGOKSBPIKSW-MRXNPFEDSA-N	274.412	0.926	10	40	CCCB	
Nc1nc(=O)n(N)c(N)c1N=Nc1ccc([N+](=O)[O-])cc1	245240669	RHBXRNDBIFVTIM-UHFFFAOYSA-N	290.243	0.445	10	40	CCCB	
CN1C(=O)C(=CNc2cccnc2)C(=O)N(C)C1=O	3189823	VZWYOHJACNURMI-UHFFFAOYSA-N	260.253	0.428	10	40	CCCB	
CCN1C(=O)/C(=C\NCCCN(C)C)C(=O)N=C1S	102533960	MNDIPCGROWDQGJ-HJWRWDBZSA-N	284.385	0.086	10	40	CCCB	
CN(C)c1ccc(C=C2C(N)=NC(=O)N=C2N)cc1	95611587	MUCNJSUNDIPGAM-UHFFFAOYSA-N	257.297	0.984	10	40	CCCB	
COc1ccc2c(c1)CCCN2CC(=O)N1CCNC1=O	9469055	NNMYJFWNGQQQDL-UHFFFAOYSA-N	289.335	1.000	10	40	CCCB	
CN1C(=O)C(=Cc2ccncc2)C(=O)N(C)C1=S	59139207	WLYWOPVPOHEKHG-UHFFFAOYSA-N	261.306	0.680	10	40	CCCB	
CCc1ccccc1N1C(=O)NC(=O)/C(=C\N)C1=O	408534273	QAXLZSLRSSQABV-VQHVLOKHSA-N	259.265	0.674	10	40	CCCB	
CN/C=C1/C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O	8301986	SDCLNXLOEDQNGD-YFHOEESVSA-N	273.292	0.990	10	40	CCCB	
COc1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1	17174012	FHHWNOGQDPFLPX-UHFFFAOYSA-N	261.237	0.357	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(F)c(F)c1	17149779	UAEDIKSQNAONSN-UHFFFAOYSA-N	283.259	0.792	10	40	CCCB	
COCC1=NNC(=O)/C1=C/NCc1cccs1	95921752	BEWYSJXKDGOUBY-RMKNXTFCSA-N	251.311	0.854	10	40	CCCB	
O=C1NC(=O)C(=Cc2cccc([N+](=O)[O-])c2O)C(=O)N1	3897747	AQJBPFFHRKLHMC-UHFFFAOYSA-N	277.192	0.050	10	40	CCCB	
CO[C@H]1C[C@@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O1	5431191	VKEYMYCXWAUUIN-GWOFURMSSA-N	286.288	0.495	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccc(C(=O)O)s1	69593658	NKYNOPMBZICJBY-UHFFFAOYSA-N	282.302	0.361	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/Nc2ccccc2N)C1=O	6391857	MSDCTYSMUPCHRU-SREVYHEPSA-N	260.253	0.273	10	40	CCCB	
O=C(O)[C@H](CO)N1C(=O)/C(=C\c2ccco2)SC1=S	5373821	BEJUVSXZSLKBOH-PUSOHNNWSA-N	299.329	0.926	10	40	CCCB	
COC(=O)COc1cc(C(=O)OC)cc(O)c1O	85391988	FPRNDJLGUSWURO-UHFFFAOYSA-N	256.210	0.436	10	40	CCCB	
O=C1NN=C(c2ccccc2)/C1=C\NN1CCOCC1	100438576	SLBQJRORRZPQLI-ZRDIBKRKSA-N	272.308	0.241	10	40	CCCB	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1O	3157614	ISNXKBGOWQINKA-UHFFFAOYSA-N	276.248	0.540	10	40	CCCB	
COC(=O)c1sccc1NC=C1C(=O)NC(=O)NC1=O	6590080	HDDOUCDMRFXEHY-UHFFFAOYSA-N	295.276	0.197	10	40	CCCB	
COC(=O)c1n[nH]c(C)c1/N=N\N1CCC(C(N)=O)CC1	104119174	VHCLZVKBDAIBLF-MSUUIHNZSA-N	294.315	0.701	10	40	CCCB	
COc1cc2c(cc1C=C1C(=O)NC(=O)NC1=O)OCO2	409074670	ULYHYQMUTHULBX-UHFFFAOYSA-N	290.231	0.173	10	40	CCCB	
CC(C)C[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716043	FJVXDYWWEKHGBY-VIFPVBQESA-N	285.296	0.795	10	40	CCCB	
Cc1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1F	17121151	PHOYULFZGHISSJ-UHFFFAOYSA-N	279.296	0.961	10	40	CCCB	
Cc1cccc(CNC=C2C(=O)NC(=S)NC2=O)c1	19691558	RIVIZVSAQWQQKK-UHFFFAOYSA-N	275.333	0.499	10	40	CCCB	
COc1ccc(N2CCN(CCC(N)=O)CC2)cc1	3311702	TXDQLHSTAWOEOY-UHFFFAOYSA-N	263.341	0.693	10	40	CCCB	
CC1=C(C(N)=O)[C@@H](c2ccc(N(C)C)cc2)N2NC=NC2=N1	4193626	MVBFWJXRPYFYLT-CYBMUJFWSA-N	298.350	0.771	10	40	CCCB	
CCN1C(=O)/C(=C\c2ccc([N+](=O)[O-])o2)C(=O)NC1=S	5254509	PNKUUAIIDWCSIW-ALCCZGGFSA-N	295.276	0.834	10	40	CCCB	
O=C(O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)C(F)(F)F	1563483	OKZBEJACBVMFCS-ZCFIWIBFSA-N	293.197	0.772	10	40	CCCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\NNC(N)=S	33837162	RQQJEMYRBAAZPR-YFHOEESVSA-N	275.337	0.631	10	40	CCCB	
O=C1N=C(NCCO)S/C1=C\c1ccc(O)cc1	256055942	ZYGQDGDMNRHKRY-YFHOEESVSA-N	264.306	0.944	10	40	CCCB	
C[C@@H](CCc1ccccc1)NC=C1C(=O)NC(=O)NC1=O	8488841	SCRATSUBDTVTTE-JTQLQIEISA-N	287.319	0.847	10	40	CCCB	
CN1C(=O)C(=CNc2ccccc2O)C(=O)N(C)C1=O	6223831	YLWYLLUFBIKOBP-UHFFFAOYSA-N	275.264	0.738	10	40	CCCB	
O=C1N=C(N[C@H](CO)C(=O)O)S/C1=C\c1ccco1	1395062	UDANKBHASRWZOK-UDGZVJEDSA-N	282.277	0.285	10	40	CCCB	
COC(=O)C(=[N+]=[N-])C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	4692005	OOFRPCFXDJHILG-UHFFFAOYSA-N	294.179	0.530	10	40	CCCB	
Cc1ccc(NN/C=C2\C(=O)NC(=O)N(C)C2=O)c(C)c1	408534212	PRZJUYNEPBIONP-JXMROGBWSA-N	288.307	0.812	10	40	CCCB	
CN(C)/N=N/c1[nH]cnc1C(=O)N1CCOCC1	5799801	NWNFUOIXMIFBOX-BUHFOSPRSA-N	252.278	0.442	10	40	CCCB	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)nc1N	5837425	GZSDAHQGNUAEBC-CSMHCCOUSA-N	266.261	0.093	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccc3nccnc3c2)C(=O)N1	12421357	KHMZZPPZOCECEK-UHFFFAOYSA-N	268.232	0.379	10	40	CCCB	
COC(=O)/C=C/c1ccc(N2CC(O)C2)c([N+](=O)[O-])c1	57838895	LRPCWHMEYCHJFN-HWKANZROSA-N	278.264	0.962	10	40	CCCB	
Cc1ccc(NNC=C2C(=O)NC(=S)NC2=O)cc1	3066973	BDGPJGHUARYMND-UHFFFAOYSA-N	276.321	0.326	10	40	CCCB	
Cc1ccc(F)c(NC=C2C(=O)NC(=S)NC2=O)c1	17026446	YGHIFDYLDWAAGR-UHFFFAOYSA-N	279.296	0.961	10	40	CCCB	
COc1ccc(N2CCN([C@H]3CC(=O)NC3=O)CC2)cc1	20057716	DVPJJAJTEQNCGC-ZDUSSCGKSA-N	289.335	0.232	10	40	CCCB	
CN(C)c1ccc(/C=c2/sc3ncnn3c2=O)cc1	208303	UMLPWDJUCCFABO-YRNVUSSQSA-N	272.333	0.765	10	40	CCCB	
CN1C(=O)C(=Cc2ccccc2C(=O)O)C(=O)N(C)C1=O	96118961	JPMPYCJWDFFIPS-UHFFFAOYSA-N	288.259	0.819	10	40	CCCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1nnn[nH]1	100149045	FBSDCTWSBXDHAF-YFHOEESVSA-N	269.268	0.918	10	40	CCCB	
COC(=O)Cc1cc(=O)oc2c(O)c(O)ccc12	1237929	FCQBXNDMJFTONS-UHFFFAOYSA-N	250.206	0.920	10	40	CCCB	biogenic
CN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(C)C1=O	4806809	GXBMZGGYEICJPH-UHFFFAOYSA-N	279.208	0.622	10	40	CCCB	
CN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1	32108336	GZKJYDOXDGBLLO-GFCCVEGCSA-N	254.355	0.888	10	40	CCCB	
O=C(O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@@H]1CCO	100850296	YQPYKIHQJPQWQD-SECBINFHSA-N	293.235	0.381	10	40	CCCB	
CN(C)N(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1	575420016	DEDGPIJYTQPLDO-ZDUSSCGKSA-N	283.397	0.735	10	40	CCCB	
CC1=NN(C(N)=O)C(=O)[C@H]1/N=N/c1ccc(C(N)=O)cc1	100524851	DTSCXBWRUIMYCT-FZQCLQRZSA-N	288.267	0.535	10	40	CCCB	
CCO[C@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OCC	13788282	VLUBPIGVCFIODX-OKILXGFUSA-N	280.276	0.516	10	40	CCCB	
CCOC(=O)C(=O)[C@H]1C(=O)C(=O)[C@@H](c2ccccc2)C1=O	100330843	LZEUDAOKEUPHRO-VHSXEESVSA-N	288.255	0.240	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCCO2	12420734	YWOSPUQTZPGGQR-UHFFFAOYSA-N	290.300	0.372	10	40	CCCB	
C[C@@H](C/N=N/C[C@H](C)C1=NCCN1)C1=NCCN1	31391355	KFGPTAMENSGBGP-MWBNQYBWSA-N	250.350	0.714	10	40	CCCB	
CCOC(=O)[C@H](/N=N\c1nnn[nH]1)/N=N/c1ncn[nH]1	104195790	WVYUJKKXZRPQRH-JJFQHYHUSA-N	279.224	0.075	10	40	CCCB	
CS(=O)(=O)N1CCCN(c2ccc(N)cc2)CC1	20270837	LJKMZKFYELZQMV-UHFFFAOYSA-N	269.370	0.741	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccc3ncccc3c2)C(=O)N1	12964494	HGNIRNGPMGEWBN-UHFFFAOYSA-N	267.244	0.984	10	40	CCCB	
O=C1C[C@H](c2ccc(N3CCOCC3)cc2)N2NC=NC2=N1	409375164	GPKBCWYBWMNMBJ-CYBMUJFWSA-N	299.334	0.699	10	40	CCCB	
CCN(Cc1ccc(N(C)C)cc1)C[C@@H](O)CO	32843129	XBDHDKMJSZSLIU-CQSZACIVSA-N	252.358	0.928	10	40	CCCB	
O=C1C(=O)[C@@H]2CC3(C[C@@H]1N2Cc1ccccc1)OCCO3	104247545	VFKRNAXDVGZWMI-STQMWFEESA-N	287.315	0.915	10	40	CCCB	
Cc1cc(/C=C2/NC(=O)N(CC(=O)O)C2=O)c(C)n1C	408592226	LUZOUTHAVPGHOL-BJMVGYQFSA-N	277.280	0.619	10	40	CCCB	
O=C1NC(=O)C(=CNc2ccc(C(=O)O)cc2)C(=O)N1	3084426	WKMSWSXXPPWILC-UHFFFAOYSA-N	275.220	0.047	10	40	CCCB	
CC[C@H]1SC(=S)N(CCS(=O)(=O)O)C1=O	16808025	PJXRKDVQJJKSNQ-RXMQYKEDSA-N	269.369	0.513	10	40	CCCB	
COc1ccc(N2CCN(C)[C@@H](C(=O)N(C)C)C2)cc1	72361503	UVPIRYWHIMVOSI-CQSZACIVSA-N	277.368	0.904	10	40	CCCB	
O=C(O)[C@@H]1CSC2(N1)C(=O)c1ccccc1C2=O	4661040	DIMVCLYHJJRQHA-QMMMGPOBSA-N	263.274	0.552	10	40	CCCB	
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1C	409333583	HYVHAVKIJBYNFI-UHFFFAOYSA-N	260.249	0.753	10	40	CCCB	
COc1ccc(OC)c(NC=C2C(=O)NC(=O)NC2=O)c1	6145621	OKMLSCGJLAXVCB-UHFFFAOYSA-N	291.263	0.366	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/Nc2ccccc2C(=O)O)C1=O	16188915	DSSZZBWYQSMKQQ-VURMDHGXSA-N	289.247	0.389	10	40	CCCB	
COc1cc(C)c(C=C2C(=O)NC(=O)NC2=O)cc1OC	4997964	OEQACIXINWQOCO-UHFFFAOYSA-N	290.275	0.762	10	40	CCCB	
CCOC(=O)[C@@H](C)NC(=O)c1nc[nH]c1/N=N/N(C)C	5615624	MZHFQPQBGFRSCC-RROXYTNJSA-N	282.304	0.651	10	40	CCCB	
COCC1=NNC(=O)/C1=C\NCc1cccs1	4001854	BEWYSJXKDGOUBY-TWGQIWQCSA-N	251.311	0.854	10	40	CCCB	
CN1C(=O)N=C(O)/C(=C/NN2CCCCC2)C1=O	19997655	XKKRTYIGBFFQMJ-FPLPWBNLSA-N	252.274	0.409	10	40	CCCB	
CC1(C)OC(=O)C(=CNCCCC(=O)O)C(=O)O1	100011756	IHFZSOAVVJXBFZ-UHFFFAOYSA-N	257.242	0.161	10	40	CCCB	in-vitro
O[C@@]1(CNCc2ccc3c(c2)CCCO3)CCNC1	77437725	CLRCQCJJXJFKHN-HNNXBMFYSA-N	262.353	0.826	10	40	CCCB	
Nc1ccc(CN(CC(=O)O)[C@@H]2CCS(=O)(=O)C2)cc1	575423085	YAAGWNWQITZDLF-GFCCVEGCSA-N	298.364	0.343	10	40	CCCB	
CCOC(=O)C(=[N+]=[N-])C(=O)c1ccc2oc(=O)oc2c1	4945771	KLCZQMRHNWYGMG-UHFFFAOYSA-N	276.204	0.803	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(O)cc1	17174203	YERLLTRZKRXDTC-UHFFFAOYSA-N	263.278	0.219	10	40	CCCB	
CC[C@H](C)[C@H](NC=C1C(=O)OC(C)(C)OC1=O)C(=O)O	100716051	OXOCXUDGVVWWDB-CBAPKCEASA-N	285.296	0.795	10	40	CCCB	
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1O	363367	ZVSWZMYCPQSTBP-UHFFFAOYSA-N	292.316	0.705	10	40	CCCB	
O=c1[nH]c(/C=C\c2ccc(O)c(O)c2)nc(O)c1[N+](=O)[O-]	9010329	MLSWHGPRFDEWHW-RQOWECAXSA-N	291.219	0.965	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNNc1ccccc1	5544529	RVROIMMQMYKUOW-UHFFFAOYSA-N	262.294	0.018	10	40	CCCB	
C/C(CC(N)=O)=C1\C(=O)NN(c2ccccc2)C1=O	1609049	OTBQVLRTOVPNPI-FLIBITNWSA-N	259.265	0.256	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1O	5687405	CKJYHZKAZIFMLX-UHFFFAOYSA-N	263.278	0.219	10	40	CCCB	
CC(=O)c1ccc(NC=C2C(=O)NC(=O)NC2=O)cc1	6692824	WNAKKHFMQWORTB-UHFFFAOYSA-N	273.248	0.551	10	40	CCCB	
Cc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1O	5535315	YSXDIJODLOOUGL-UHFFFAOYSA-N	262.290	0.615	10	40	CCCB	
[N-]=[N+]=C1C=C(S(=O)(=O)O)c2ccccc2C1=O	4521366	WUCDFJQVKORCRA-UHFFFAOYSA-N	250.235	0.782	10	40	CCCB	
NC(=O)c1ccc(/N=N/c2c(N)nc(N)[nH]c2=O)cc1	16889831	OAZGWSJCTZHRHI-ISLYRVAYSA-N	273.256	0.449	10	40	CCCB	
N=C(N)NC1=NC(=O)/C(=C\C(=O)Nc2ccccc2)S1	20799732	FKBNTLXRGBDOPB-SOFGYWHQSA-N	289.320	0.621	10	40	CCCB	
Nc1ccc(OCCCc2c(N)nc(N)nc2N)cc1	4824202	MCMZSMFKUGARGW-UHFFFAOYSA-N	274.328	0.817	10	40	CCCB	
CN(C)c1ccc(CNS(=O)(=O)c2ccnn2C)cc1	95943166	VCVALHYUSFFBGF-UHFFFAOYSA-N	294.380	0.965	10	40	CCCB	
CCO[C@]1(O)C(=O)c2ccccc2C(=O)[C@@]1(O)OCC	192438	VLUBPIGVCFIODX-ZIAGYGMSSA-N	280.276	0.516	10	40	CCCB	
CN(C)c1ccc([C@H]2CC(=O)N=C3N=CNN32)cc1	409377998	MJLQSYHTAOCRHD-LLVKDONJSA-N	257.297	0.929	10	40	CCCB	
O=C1CSC(=S)N1[C@H]1CCS(=O)(=O)C1	4595338	QQISWJWJKJDPRP-YFKPBYRVSA-N	251.354	0.034	10	40	CCCB	
O=C1NC(=O)C(=CN2CCc3ccccc32)C(=O)N1	4271609	BTMCHPRKOLLIOZ-UHFFFAOYSA-N	257.249	0.299	10	40	CCCB	
CC1(C)OC(=O)C(=CN2CCC[C@H]2C(=O)O)C(=O)O1	19908472	AAIYGRHJPHZION-QMMMGPOBSA-N	269.253	0.255	10	40	CCCB	
CC1=NNC(=O)/C1=C/Nc1ccc(O)c(C(=O)O)c1	100642427	KNZQEVYLZYNULZ-WEVVVXLNSA-N	261.237	0.892	10	40	CCCB	
O=C(O)[C@]1(Cc2ccc(O)c(O)c2)NCCS1	2028254	NSYCQCACHQTOLU-LLVKDONJSA-N	255.295	0.758	10	40	CCCB	
CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)o1	408812378	OPQZSVMTRDAFLR-UHFFFAOYSA-N	277.280	0.875	10	40	CCCB	
Oc1ccc2ccccc2c1C1=NN2C(=S)NNC2=NN1	104143463	AQGNTLGJCRWDOM-UHFFFAOYSA-N	298.331	0.776	10	40	CCCB	
Cn1nccc1/C=C1/SC(=S)N(CC(=O)O)C1=O	17008979	ZFUFBTZRBHFMEC-QPJJXVBHSA-N	283.334	0.706	10	40	CCCB	
O=C1CN2Cc3cc(N4CCOCC4)ccc3N=C2N1	3594192	DYXKEXZTGPZINI-UHFFFAOYSA-N	272.308	0.456	10	40	CCCB	
[N-]=[N+]=C1C(O)=C[C@@H](S(=O)(=O)O)c2cc([N+](=O)[O-])ccc21	87492686	CNXSCOIKXGAXDS-SECBINFHSA-N	297.248	0.998	10	40	CCCB	
NCC1(O)CCN(c2ccc3c(c2)OCCO3)CC1	71596685	AFVZNEHVMYMLJN-UHFFFAOYSA-N	264.325	0.748	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNC1CCCCCC1	6904481	BEOPJVWCYTYIKP-UHFFFAOYSA-N	267.354	0.714	10	40	CCCB	
COc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	17174193	TZPFBBAMHDIRBM-UHFFFAOYSA-N	277.305	0.522	10	40	CCCB	
Cc1cc(C)c(O)c(CN(C)Cn2c(=O)cc[nH]c2=O)c1	1569515	BKSIGDPJNKXHKN-UHFFFAOYSA-N	289.335	0.949	10	40	CCCB	
O=C1N=C(O)/C(=C/Nn2cnnc2)C(=O)N1c1ccccc1	4831995	XVQUAXFSIPUOPS-POHAHGRESA-N	298.262	0.829	10	40	CCCB	
CCN1C(=O)/C(=C\N2CCC(C(N)=O)CC2)SC1=S	4682000	ULSVOHXDZUYALM-VQHVLOKHSA-N	299.421	0.905	10	40	CCCB	
O=C(NN1C(=O)CSC1=S)c1cccc(O)c1	2262108	JRPDUIRPPCPZTA-UHFFFAOYSA-N	268.319	0.897	10	40	CCCB	
CC(=O)Nc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	5431587	OMFASFKGHPJQJZ-UHFFFAOYSA-N	289.316	0.559	10	40	CCCB	
CN(Cc1ccc(N2CCOCC2)cc1)S(N)(=O)=O	65457227	GKUWQBKAGAUBNJ-UHFFFAOYSA-N	285.369	0.159	10	40	CCCB	
CN1CCN([C@@H](CN)c2ccc(N(C)C)cc2)CC1	19796280	QVQJYPNCDDBHAF-HNNXBMFYSA-N	262.401	1.000	10	40	CCCB	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)c(=O)nc1N	5837417	GZSDAHQGNUAEBC-FXQIFTODSA-N	266.261	0.093	10	40	CCCB	
Nc1ccc(CC(=O)NCCCN2CCOCC2)cc1	37393534	OTWLGKOSLOWQEY-UHFFFAOYSA-N	277.368	0.650	10	40	CCCB	
CNC(=O)[C@@H](C)N1CCN(c2ccc(OC)cc2)CC1	12591019	IWYMEROEIAHHKO-GFCCVEGCSA-N	277.368	0.952	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccccc1F	16450456	DOLCYILJSQVDGE-UHFFFAOYSA-N	265.269	0.652	10	40	CCCB	
O=C(O)C1=C[C@H](c2ccc(O)c(O)c2)n2ncnc2N1	12390094	WQFNEHYTECNSPQ-MRVPVSSYSA-N	274.236	0.673	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C\Nc2ccc(C(=O)O)cc2)C1=O	16188890	RDSVZZOYKPDVFA-RMKNXTFCSA-N	289.247	0.389	10	40	CCCB	
O=C1NC(=O)C(=Cc2ccnc3ccccc23)C(=O)N1	8710557	MEQPNNPTOUQOEZ-UHFFFAOYSA-N	267.244	0.984	10	40	CCCB	
C[C@H](O)CNCCNCc1ccc(N(C)C)cc1	22076647	ALSTURCCSCBYFA-LBPRGKRZSA-N	251.374	0.813	10	40	CCCB	
O=C1NC(=O)/C(=C\c2ccc(N3CCOCC3)c(F)c2)N1	409129178	KJPSHRWTZFPTAJ-DHZHZOJOSA-N	291.282	0.843	10	40	CCCB	
Cc1ccc(/N=N\c2c(N)nc(=O)n(N)c2N)cc1	68602477	MGTRRNJDBQKSFP-MSUUIHNZSA-N	259.273	0.845	10	40	CCCB	
CC[C@H](C)N1C(=O)/C(=C\NCCCO)C(=O)N=C1S	102547854	QEKGMOOZSMUQBX-FZGDARCMSA-N	285.369	0.295	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/Nc2cccc(C(=O)O)c2)C1=O	101511519	BBJVXZMHLQEDQT-TWGQIWQCSA-N	289.247	0.389	10	40	CCCB	
Cc1cc(C)cc(NC=C2C(=O)NC(=O)NC2=O)c1	8974713	LKIMVWREJREUQO-UHFFFAOYSA-N	259.265	0.965	10	40	CCCB	
Cc1cccc(NNC=C2C(=O)NC(=S)NC2=O)c1	221579	OHZNVMMFOAYZRC-UHFFFAOYSA-N	276.321	0.326	10	40	CCCB	
COc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)ccc1O	4764871	MACYTTBAYNVBAX-YVMONPNESA-N	276.248	0.492	10	40	CCCB	
O=C1CSC(=S)N1CCCS(=O)(=O)O	34266323	CSRCPFCYWLZQMR-UHFFFAOYSA-N	255.342	0.125	10	40	CCCB	
CCN1CCN(/C=C2\SC(=S)N(C)C2=O)CC1	618255233	STIFMLVEYZACMV-HJWRWDBZSA-N	271.411	0.955	10	40	CCCB	
O=C1N=C(S)N(C2CC2)C(=O)/C1=C\NC[C@H]1CCCO1	103225160	YSOOOFFJOSDQBZ-SBMLRHLQSA-N	295.364	0.456	10	40	CCCB	
Cc1cccc(NC=C2C(=O)NC(=O)NC2=O)c1C	5798987	XYLMTIPASAPMAW-UHFFFAOYSA-N	259.265	0.965	10	40	CCCB	
COC(=O)CN(c1ccc(N)cc1)S(C)(=O)=O	96113690	CFVCBTVWJSVTNT-UHFFFAOYSA-N	258.299	0.208	10	40	CCCB	
COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1O	3132948	OFSAXDUOSWGYHE-UHFFFAOYSA-N	262.221	0.150	10	40	CCCB	biogenic
O=C1NC(=S)NC(=O)C1=CN1CCCc2ccccc21	3219779	YSXTWVNONNYJAD-UHFFFAOYSA-N	287.344	0.854	10	40	CCCB	
CCOc1ccc(N2CC(=O)N3CCCN3C(=O)C2)cc1	1579232	OQNUWLCNRPTUJD-UHFFFAOYSA-N	289.335	0.881	10	40	CCCB	
COC(=O)CC1=NN(c2ccccn2)C(=O)/C1=C\N(C)C	100436780	QOBVYEHYLYYGOW-KTKRTIGZSA-N	288.307	0.793	10	40	CCCB	
CC([C@@H]1SC(=S)NC1=O)[C@@H]1SC(=S)NC1=O	5733855	CAXCSMMWQXAWSL-IMJSIDKUSA-N	292.432	0.656	10	40	CCCB	
[N-]=[N+]=NC[C@H](O)COCCOC[C@@H](O)CN=[N+]=[N-]	147220629	FUTUQTMLVJKHHS-YUMQZZPRSA-N	260.254	0.362	10	40	CCCB	
Cn1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cn1	17008982	BQGRSERGDUDYOM-FARCUNLSSA-N	283.334	0.706	10	40	CCCB	
CCc1nc(C=S(C)(C)=O)c2c(n1)c(C)nn2C	218797040	XGMWIOWCICEHOO-UHFFFAOYSA-N	266.370	0.928	10	40	CCCB	
COc1ccc(N(C)CCC(=O)NC(N)=O)cc1OC	49333575	WFKXLVXNHKJZAQ-UHFFFAOYSA-N	281.312	0.725	10	40	CCCB	
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(C)c2C)C1=O	5006707	BKIILKDEPRQUKF-IZZDOVSWSA-N	291.307	0.708	10	40	CCCB	
COCCN(CCOC)/N=N/c1nc[nH]c1C(N)=O	17820423	DBVAVGIPXREZKV-CCEZHUSRSA-N	270.293	0.102	10	40	CCCB	
[N-]=[N+]=N[C@@H]1CCO[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O	5487055	KZNYYIYCYAXRCC-VISXPRAWSA-N	276.260	0.367	10	40	CCCB	
CN(C)/C=C1\SC(=S)N(N2C(=O)CCC2=O)C1=O	12861298	ULNUIWZFNLDFRW-WAYWQWQTSA-N	285.350	0.314	10	40	CCCB	
CCN1C(=O)C(=O)c2c(cc(OC)c(O)c2O)C1=O	78547573	ZAJJYRAMSFNNLV-UHFFFAOYSA-N	265.221	0.291	10	40	CCCB	
NC(=O)C1(CNCc2ccc3c(c2)CCO3)CCOCC1	86250457	SXWDGRROINAIRY-UHFFFAOYSA-N	290.363	0.993	10	40	CCCB	
CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCNCC1)C(=O)C2=O	85385674	SFTVRIMABPBBAO-LSDHHAIUSA-N	278.352	0.383	10	40	CCCB	
COCCN1CCN(c2ccc(OC)cc2)C[C@@H]1C(N)=O	72361520	POFJHHXMKZOKBE-CQSZACIVSA-N	293.367	0.318	10	40	CCCB	
CN(C)/N=N/c1nn([C@@H]2CCCO2)cc1C(N)=O	18118834	XTWSZYZDYFSVMU-OUVQVPGASA-N	252.278	0.851	10	40	CCCB	
O=C1NC(=S)N/C1=C\c1ccc(N2CCOCC2)cc1	4644290	WLCWIEPYXAHXOT-XFXZXTDPSA-N	289.360	0.868	10	40	CCCB	
CCN(CC)CCN/C=C1/C(=O)N=C(S)N(CC)C1=O	102493729	ISNLOVOCUQNICY-KTKRTIGZSA-N	298.412	0.476	10	40	CCCB	
CCCN(/N=N/c1nonc1N)c1nonc1N	3898322	OXQWUZNPFIXIRO-XNTDXEJSSA-N	253.226	0.532	10	40	CCCB	
CC(=O)c1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	16890836	KDCDHTICWVZTHY-UHFFFAOYSA-N	289.316	0.716	10	40	CCCB	
Cc1ccc(NNC=C2C(=O)NC(=S)NC2=O)cc1C	1421599	YMKWACFZEPAUDE-UHFFFAOYSA-N	290.348	0.635	10	40	CCCB	
NS(=O)(=O)c1ccc(/N=N/S(=O)(=O)O)cc1	3040181	IISCZMXLCBGKOM-CMDGGOBGSA-N	265.272	0.221	10	40	CCCB	
Nc1nc(=O)n(N)c(N)c1/N=N\c1ccc([N+](=O)[O-])cc1	100643953	RHBXRNDBIFVTIM-NXVVXOECSA-N	290.243	0.445	10	40	CCCB	
CN1C(=O)C(=CNN2CCCCC2)C(=O)N(C)C1=S	5982157	JOSUOEPSCSFXMM-UHFFFAOYSA-N	282.369	0.076	10	40	CCCB	
CN(C=C1C(=O)NC(=S)NC1=O)c1ccc(O)cc1	95470948	KODLVVJECHNWOR-UHFFFAOYSA-N	277.305	0.243	10	40	CCCB	
CN(C)CCCN1C(=O)[C@@H](CC(=O)O)SC1=S	216816321	GSRWGYDZRQPIAT-SSDOTTSWSA-N	276.383	0.642	10	40	CCCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1O	15276812	XOYRDCNYUNAUQB-YVMONPNESA-N	276.248	0.492	10	40	CCCB	
Nc1nc(O)c2nc(/N=N\SCCO)[nH]c2n1	104373445	BDJOZVYRTVFGBS-YPKPFQOOSA-N	255.263	0.365	10	40	CCCB	
CC(=O)Oc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	96193614	NECSXUHXJUMJFI-UHFFFAOYSA-N	290.300	0.526	10	40	CCCB	
CCN(CC)C[C@@H]1OC[C@@H](NCc2ccccc2O)[C@H]1O	514289589	VXPBNDCTHISGEG-VNQPRFMTSA-N	294.395	0.952	10	40	CCCB	biogenic,in-vitro
CC(C)N/C=C1/C(=O)NC(=O)N(Cc2ccco2)C1=O	408547061	IMMIEGNBVZUWDZ-POHAHGRESA-N	277.280	0.740	10	40	CCCB	
CC[C@@H]1COC2=NC(=O)/C(=C/NCCCN(C)C)C(=N)N21	104268755	DRTZAMOCXZIZLZ-LBRMCOMOSA-N	293.371	0.396	10	40	CCCB	
Nc1cccc(NC=C2C(=O)NC(=S)NC2=O)c1	100971649	TZAUXDZZNTUIOT-UHFFFAOYSA-N	262.294	0.096	10	40	CCCB	
CN1CCN(c2ccc([N+](=O)[O-])c(CO)c2)CC1	234321460	BAZVIKBIAQXZTM-UHFFFAOYSA-N	251.286	0.839	10	40	CCCB	
COc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc1	13511339	MOPDARMMZSOLCB-YFHOEESVSA-N	260.249	0.787	10	40	CCCB	
OCCN(CCO)Cc1cc(Br)ccc1O	1675792	VLCBDJNESLKFHC-UHFFFAOYSA-N	290.157	0.941	10	40	CCCB	
C[C@H](C(=O)N(C)Cc1ccccc1O)S(C)(=O)=O	53916266	PSRVREKEPLDMCH-SECBINFHSA-N	271.338	0.784	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNNc1cccc(Cl)c1	6646011	IIEUZPPJUIWDEU-UHFFFAOYSA-N	296.739	0.671	10	40	CCCB	
CO[C@H]1C[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O1	5431193	VKEYMYCXWAUUIN-LNFKQOIKSA-N	286.288	0.495	10	40	CCCB	
Nc1ccc(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)cc1	217417066	JGLFRQZBINVIQM-VHSXEESVSA-N	283.378	0.129	10	40	CCCB	
C[C@@]1(NCCNCc2ccc(N)cc2)CCS(=O)(=O)C1	575420106	FUZYPIIFEIJIKK-CQSZACIVSA-N	297.424	0.525	10	40	CCCB	
CCNc1nc(=O)n([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO)O2)cc1C	101623308	TXRRVNODEOVMHL-GUBZILKMSA-N	294.315	0.942	10	40	CCCB	
CCCCN1C(=O)/C(=C\NCCN(C)C)C(=O)N=C1S	103225662	TWVDIYLXDMFKAE-KTKRTIGZSA-N	298.412	0.476	10	40	CCCB	
O=C1NC(=O)C(=CNc2ccccc2[N+](=O)[O-])C(=O)N1	3953344	DAEAMPRRTRIREQ-UHFFFAOYSA-N	276.208	0.257	10	40	CCCB	
[N-]=[N+]=CC(=O)[C@H]1[C@H]2C=C[C@H]3C2C2[C@@H]1C=C[C@H]2[C@@H]3C(=O)C=[N+]=[N-]	104290824	OSMYTTDEZNBHNO-FWWJQFJUSA-N	294.314	0.822	10	40	CCCB	
CCN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@@H]1O	575421921	TUNPPDLQILKBAO-STQMWFEESA-N	284.381	0.249	10	40	CCCB	
CC(=O)Oc1cccc(C=C2C(=O)NC(=O)NC2=O)c1	408762671	FQRXLAQKPOUVCV-UHFFFAOYSA-N	274.232	0.361	10	40	CCCB	
[N-]=[N+]=N[C@@H]1CCO[C@H](n2cnc3c(N)ncnc32)[C@H]1O	5487056	KZNYYIYCYAXRCC-GRQVRMODSA-N	276.260	0.367	10	40	CCCB	
CNC(=O)[C@H]1CN(c2ccc(OC)cc2)CCN1C	72361494	SBDDOQKVKSLAHI-CYBMUJFWSA-N	263.341	0.562	10	40	CCCB	
Nc1ccc(CN(CCO)[C@H]2CCS(=O)(=O)C2)cc1	575423292	ZQKXTLDYMDUINW-ZDUSSCGKSA-N	284.381	0.250	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CN1CCc2ccccc21	4271610	TULCQAYAAZIUAU-UHFFFAOYSA-N	273.317	0.464	10	40	CCCB	
COCCN1C(=O)NC(=O)/C(=C\c2ccc(F)cc2)C1=O	6180163	CERPTWXPFFCBDN-DHZHZOJOSA-N	292.266	0.934	10	40	CCCB	
CCN(Cc1ccc(N)cc1)[C@H]1CS(=O)(=O)C[C@H]1O	575421918	TUNPPDLQILKBAO-QWHCGFSZSA-N	284.381	0.249	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=Cc1ccc(C(=O)O)cc1	374564	VOJCJYUWQHOROQ-UHFFFAOYSA-N	276.273	0.299	10	40	CCCB	
CCn1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)n1	71785159	MBSQHABAOYJQMX-UHFFFAOYSA-N	262.269	0.337	10	40	CCCB	
O=C(COc1ccccc1)NN1C(=O)CSC1=S	2696204	QBWUPEPRENQSRZ-UHFFFAOYSA-N	282.346	0.957	10	40	CCCB	
O=C(O)C1=C[C@@H](c2ccc(O)c(O)c2)n2ncnc2N1	12390093	WQFNEHYTECNSPQ-QMMMGPOBSA-N	274.236	0.673	10	40	CCCB	
CC(=O)NC1(N2CCCC2)C(=O)c2ccccc2C1=O	226297412	BQTNTARHXCYLHP-UHFFFAOYSA-N	272.304	0.994	10	40	CCCB	
O=C1NC[C@H](C(=O)NCc2ccc(N3CCCC3)cc2)N1	89787758	XKCZIPOTEHFYSM-CYBMUJFWSA-N	288.351	0.584	10	40	CCCB	
O=[N+]([O-])c1nonc1/N=N/c1nonc1[N+](=O)[O-]	8989774	MXHAHAOLLOEBAR-AATRIKPKSA-N	256.094	0.684	10	40	CCCB	
O=C1NC(=S)NC(=O)C1=CNc1ccc(F)cc1F	17149738	AQNQVTZPPAVFHA-UHFFFAOYSA-N	283.259	0.792	10	40	CCCB	
CN(Cc1ccc(N2CCOCC2)cc1)S(C)(=O)=O	32814181	TVOQACQPPBIHMG-UHFFFAOYSA-N	284.381	0.915	10	40	CCCB	
C[C@H](C/N=N/C[C@@H](C)C1=NCCN1)C1=NCCN1	6036052	KFGPTAMENSGBGP-ROHAPAKQSA-N	250.350	0.714	10	40	CCCB	
Nc1ccc(CC(=O)NCCN2CCOCC2)cc1	20185641	AKRFUDSJPWJZKP-UHFFFAOYSA-N	263.341	0.260	10	40	CCCB	
CN(C)CC(=O)N1CCN(c2ccc(N)cc2)CC1	32112564	UPGZLHQWLJVCLZ-UHFFFAOYSA-N	262.357	0.479	10	40	CCCB	
Cc1nc2ccccc2n1C=C1C(=O)NC(=O)NC1=O	5337945	NJWCLKGPRFYGOM-UHFFFAOYSA-N	270.248	0.552	10	40	CCCB	
CCCc1nnc(NC=C2C(=O)NC(=S)NC2=O)s1	95470899	WPLCYJZJWZXLSN-UHFFFAOYSA-N	297.365	0.317	10	40	CCCB	
O=C(O)C[C@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O	1531858	PMKQSEYPLQIEAY-YWNRKNDBSA-N	296.231	0.582	10	40	CCCB	endogenous,in-man
CNC(=O)CN(C)c1ccc(OCCOC)cc1	69596614	MTRYQSUQSOKUJO-UHFFFAOYSA-N	252.314	0.894	10	40	CCCB	
Cc1c(S(=O)(=O)NCc2ccc(O)cc2O)cnn1C	585141967	JYAYVBVVYGNYRW-UHFFFAOYSA-N	297.336	0.618	10	40	CCCB	
CN(C)c1ccc([C@H]2NCCC(=O)N2)cc1[N+](=O)[O-]	408736679	FGNWZZSBBGSWEM-LBPRGKRZSA-N	264.285	0.769	10	40	CCCB	
Nc1ccc(CCn2cnc3c(=O)[nH]cnc32)cc1	8627234	JPZGXEWITSFXDT-UHFFFAOYSA-N	255.281	0.945	10	40	CCCB	
CN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1	32108337	GZKJYDOXDGBLLO-LBPRGKRZSA-N	254.355	0.888	10	40	CCCB	
COc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)ccc1O	195260	OCLANNNAYRSKDU-VMPITWQZSA-N	292.316	0.657	10	40	CCCB	
O=[N+]([O-])c1ccc(O)c(CN(CCO)CCO)c1	1716736	HTFAGPHFJNQRNY-UHFFFAOYSA-N	256.258	0.087	10	40	CCCB	
O=c1ccc(=O)n(Cc2cc([N+](=O)[O-])ccc2O)[nH]1	255190669	YRSOLMIMPANSCT-UHFFFAOYSA-N	263.209	0.199	10	40	CCCB	
CCCCN1C(=O)NC(=O)/C(=C/NN2CCCCC2)C1=O	20023942	HEIPSZANSSOESI-KHPPLWFESA-N	294.355	0.739	10	40	CCCB	
CN(C)c1ccc(C=c2sc3n(c2=O)CCN=3)cc1	585680305	GVGMTKQRCIDIIE-UHFFFAOYSA-N	273.361	0.438	10	40	CCCB	
Nc1nc(O)c2nc(/N=N\SCCC(=O)O)[nH]c2n1	104373437	RPISGTSEXDPEOM-PFONDFGASA-N	283.273	0.847	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	4825072	GCTRYQSKALFXJD-LYFYHCNISA-N	276.260	0.367	10	40	CCCB	
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/NCCO	100149287	ALPPNYCYFGPKQK-XYOKQWHBSA-N	290.279	0.783	10	40	CCCB	
CN1CCCc2cc(CNC(=O)[C@H]3CNC(=O)N3)ccc21	89382503	ATBKJRJSPFVLFG-GFCCVEGCSA-N	288.351	0.367	10	40	CCCB	
[N-]=[N+]=CC(=O)CCNS(=O)(=O)c1ccc(Cl)cc1	4837183	IUIINUJYJGHIAK-UHFFFAOYSA-N	287.728	0.878	10	40	CCCB	
[N-]=[N+]=NC[C@@H]1O[C@H](n2cnc3c(N)ncnc32)C[C@@H]1O	4825071	GCTRYQSKALFXJD-ACZMJKKPSA-N	276.260	0.367	10	40	CCCB	
[N-]=[N+]=N[C@H]1C[C@H](n2cnc3c(N)ncnc32)O[C@H]1CO	34164763	XDRZJDXXQHFAAE-LYFYHCNISA-N	276.260	0.367	10	40	CCCB	
O=[N+]([O-])c1ccc(/N=N/N(CCO)CCO)cc1	18023618	PDDDTXPMDLWDDP-VAWYXSNFSA-N	254.246	0.880	10	40	CCCB	
N[C@@H]1C(=O)NN(c2ccc(C(F)(F)F)cc2)C1=O	222552707	NVNYVBRTJFCMHE-SSDOTTSWSA-N	259.187	0.411	10	40	CCCB	
CN(C)S(=O)(=O)c1ccc(N/C=C2\C=NNC2=O)cc1	100257888	IDKFOMTUVKZFQS-VQHVLOKHSA-N	294.336	0.348	10	40	CCCB	
CCO[C@@]1(O)C(=O)c2ccccc2C(=O)[C@]1(O)OCC	192431	VLUBPIGVCFIODX-KBPBESRZSA-N	280.276	0.516	10	40	CCCB	
CN1C(=O)NC(=O)/C(=C/NCCSC(C)(C)C)C1=O	100264385	QFHBDIJHQGKSPW-FPLPWBNLSA-N	285.369	0.700	10	40	CCCB	
COCC(=O)NCc1ccc(N2CCN(C)CC2)cc1	169809629	XEHNBGBGOBAYIZ-UHFFFAOYSA-N	277.368	0.701	10	40	CCCB	
COc1ccc(N2CCN([C@H](C)C(N)=O)CC2)cc1	57322009	SEOKZSCKQFTMPB-LLVKDONJSA-N	263.341	0.691	10	40	CCCB	
COC(=O)CN/C=C1\C(=O)N(C)N=C1C(F)(F)F	100284155	XQVKINWKQUTXTQ-HYXAFXHYSA-N	265.191	0.023	10	40	CCCB	
CCOC(=O)[C@H](C)NC(=O)c1nc[nH]c1/N=N/N(C)C	5615627	MZHFQPQBGFRSCC-IBXIGPNZSA-N	282.304	0.651	10	40	CCCB	
CN1CCN(C(=O)[C@]23CC[C@](C)(C(=O)C2=O)C3(C)C)CC1	20591255	MGXSNIPTSGZECX-CVEARBPZSA-N	292.379	0.725	10	40	CCCB	
CN(C)c1ccc([C@@H]2CC(=O)N=C3N=CNN32)cc1	409378001	MJLQSYHTAOCRHD-NSHDSACASA-N	257.297	0.929	10	40	CCCB	
O=C1NC(=O)C(=CNC(=S)Nc2ccccc2)C(=O)N1	6514411	KIQZZIMNCPAUBX-UHFFFAOYSA-N	290.304	0.223	10	40	CCCB	
CN(C)c1ccc(CN2CCOC[C@H](O)C2)cc1	77266041	CBJNVCVHYMELHE-CQSZACIVSA-N	250.342	0.946	10	40	CCCB	biogenic,in-vitro
CCCCN1C(=O)NC(=O)/C(=C\NN2CCCCC2)C1=O	8995861	HEIPSZANSSOESI-ZHACJKMWSA-N	294.355	0.739	10	40	CCCB	
CCN(C)c1ccc(CNC(=O)[C@H](C)NC(N)=O)cc1F	96405451	FGFSXOGNMBVZKI-VIFPVBQESA-N	296.346	0.955	10	40	CCCB	
N[C@](Cc1ccc(O)c(O)c1)(C(=O)O)C(F)(F)F	16159115	WRJXYKIHRALFGX-SECBINFHSA-N	265.187	0.985	10	40	CCCB