smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CCCCC(=O)NNC(=S)Nc1ccc(F)cc1F)NNC(=S)Nc1ccc(F)cc1F	20436045	NESKWYNTRHVVMF-UHFFFAOYSA-N	516.546	3.139	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccc(OCc2ccccc2)c1	101510321	WREMGHRCDLCUQF-MTDXEUNCSA-N	571.497	3.485	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O	229622402	UKEGJFCNVSBHRO-IPGMQFRFSA-N	582.691	3.030	50	50	KGGA	biogenic
CC(=NOCC(=O)NN=C1C(=O)N(CN2CCCC[C@@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1	252679958	UCAXXJZWJQPDLQ-RLWLMLJZSA-N	520.615	3.386	50	50	KGGA	
O=C(CCCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)NNC(=O)c3ccccc3O)C2=O)SC1=S)NNC(=O)c1ccccc1O	150601173	YHIZHBWKAJHQML-OCEACIFDSA-N	758.926	3.373	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(F)cc2)cc1Cn1cnc([N+](=O)[O-])n1	25581766	GTHJLTBJDQOFEL-XODNFHPESA-N	517.477	3.399	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2)cc1	2542990	MPFVRVUNXSSZDC-MZJWZYIUSA-N	557.344	3.399	50	50	KGGA	
COc1c(I)cc(I)cc1/C=N/NC(=O)[C@H]1COc2ccccc2O1	33353890	OTYNFHYRIGXZES-SOQIOHJVSA-N	564.117	3.195	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3ccc(OC)c(OC)c3)c(C)nc2C)cc1OC	19800788	LVKJFAHWTPFNSP-RABJZLPGSA-N	519.558	3.261	50	50	KGGA	
O=C(Cc1ccccc1)N/N=C/c1cc(I)cc(I)c1O	9720540	YCIARGQWSSPXGW-GIJQJNRQSA-N	506.081	3.294	50	50	KGGA	
CC(C)(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)O[Si](OCCCNC(=O)c1ccc(CN=[N+]=[N-])nc1)(c1ccccc1)c1ccccc1	2357001750	SGCWLLPKOCPPEB-UEMJTUMQSA-N	978.259	3.495	50	50	KGGA	
C[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	252428232	VIHPZDVLBPKPRU-KBZSNJJRSA-N	504.606	3.445	50	50	KGGA	
COc1ccc(C=NOCC(=O)NN=C2C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1	252678886	HDCSXBORZOUNCR-UHFFFAOYSA-N	528.407	3.119	50	50	KGGA	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/C(=N\NC(=O)C[n+]1ccccc1)C(=O)Nc1ccccc1C(F)(F)F	102308767	BVMDQXXRJOBUOC-QFIPXVFZSA-O	523.495	3.143	50	50	KGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccccc1I	2544522	HINVKIZFKHFONV-FOKLQQMPSA-N	542.171	3.499	50	50	KGGA	
CC(C)C(=O)NC1=NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O	197366473	AJICZMCECPOMNS-OJRSNXBBSA-N	581.863	3.280	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccccc1	4355174	GKUIMIPNCIIRQP-OKCVXOCRSA-N	535.553	3.210	50	50	KGGA	
O[C@H]1CC[C@@H]2[C@H]1[C@H]1[C@H]3[C@H]4[C@@H]([C@H]1I)[C@@H]1CC[C@@H](O)[C@H]1[C@@H]4[C@H](I)[C@@H]32	254877995	QTTBMGMBEGMWKJ-XULCIIHHSA-N	526.196	3.119	50	50	KGGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@@]1(CCI)[C@@]5(CCI)[C@@H]2[C@@H]43	254870480	XBITYSUNEFXMDL-MSZZSSTLSA-N	587.199	3.039	50	50	KGGA	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)[C@H](C)n1cc([N+](=O)[O-])c(OC)n1	16347246	BDSNNMXWCCSDGC-LBPRGKRZSA-N	518.577	3.284	50	50	KGGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OC)cc1	4302447	MZTWOALDMDNDBO-WPWMEQJKSA-N	525.583	3.132	50	50	KGGA	
O=C(NNC(=O)c1ccccc1-c1ccccc1C(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	109569169	OJIAYFXGOKRPLE-UHFFFAOYSA-N	568.502	3.320	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O	229622380	UKEGJFCNVSBHRO-SVRSJDHZSA-N	582.691	3.030	50	50	KGGA	biogenic
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)cc1Cn1nc(C)c(Br)c1C	2520736	FYMFEQYODKVUDF-KVSWJAHQSA-N	591.430	3.296	50	50	KGGA	
COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	245255701	LANQVKCPEZBYOX-NSCQVJGXSA-N	772.123	3.254	50	50	KGGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4229664	OORAMUVKKZWHNF-FDAWAROLSA-N	540.555	3.240	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1OC	2531433	AQZGSMCQGFEVKQ-VULFUBBASA-N	576.425	3.114	50	50	KGGA	
CSc1sc(I)cc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1	2934662	HXDXPQIMPHAEKG-DNTJNYDQSA-N	552.383	3.051	50	50	KGGA	
O[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](I)[C@@H]3[C@H]4[C@@H]([C@H](I)[C@H]2[C@@H]41)[C@@H]1[C@H](O)CC[C@@H]31	254877993	QTTBMGMBEGMWKJ-GCYVFMLASA-N	526.196	3.119	50	50	KGGA	
O=C(CC(=O)N/N=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N/N=C/c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	150352176	PPESMSHPDNEOHZ-GFTXTJKWSA-N	710.659	3.029	50	50	KGGA	
O=C(NNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)c1ccccc1	252666503	BRMJFKLHWFZWOQ-KOMQPUFPSA-N	528.509	3.160	50	50	KGGA	in-vitro
C[C@@H](Sc1nc2ccccc2s1)C(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	6229182	UZCAHZHGKUUXDL-CYBMUJFWSA-N	545.697	3.386	50	50	KGGA	
CC(C)(C)[Si](OC1CCN(CCOc2ccc(B(O)O)cc2Cl)CC1)(c1ccccc1)c1ccccc1	230557061	LMRKVLUYJPZMHO-UHFFFAOYSA-N	537.969	3.440	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(/C=N\NC(=O)CN3CCN(CC(=O)N/N=C\c4ccc(OC(=O)c5ccc(OC)cc5)cc4)CC3)cc2)cc1	150350238	IVXARLQCWRZQRK-XCKRHRGHSA-N	706.756	3.360	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccccc2OC)cc1Cn1cnc([N+](=O)[O-])n1	101130229	FJTDPSKUILKVSA-CCVNUDIWSA-N	529.513	3.268	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	253387616	GJLHYGAHXVIOTM-AYNPLXKHSA-N	616.708	3.226	50	50	KGGA	biogenic
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1	2384999	YGKRHWRRKYESFF-GOSISDBHSA-N	505.419	3.463	50	50	KGGA	
COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OCc1ccccc1	2520729	QDOIURBAVJZROR-RWPZCVJISA-N	510.514	3.251	50	50	KGGA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)ccc2-3)C[C@H](C)O1	100659791	RJTGGYOXILNZEP-XLLXOSNRSA-N	582.704	3.112	50	50	KGGA	
Cc1ccc(Nc2nc(C)c(C(/C=C/c3ccc([N+](=O)[O-])cc3)=N/NC(=O)C(N)=O)s2)c([N+](=O)[O-])c1	25574075	XXUHGBMHPDOEBK-GRYWGVKESA-N	509.504	3.339	50	50	KGGA	
O=C(O)COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4282456	PFOGYAGEPHWSIK-LGJNPRDNSA-N	539.342	3.254	50	50	KGGA	
COc1ccc([C@H]2C(C#N)=C(N)[C@@H](C(=O)c3ccccc3)N2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	226845917	VASJXEDXRILEHW-UIOOFZCWSA-N	516.579	3.387	50	50	KGGA	
Cc1cccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)c1	2531612	SPDQDYBYNYMWSL-AFUMVMLFSA-N	530.400	3.405	50	50	KGGA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)ccc2-3)C[C@@H](C)O1	4531324	RJTGGYOXILNZEP-WTGUMLROSA-N	582.704	3.112	50	50	KGGA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]([C@H](CCl)OS(=O)(=O)c3ccc(C)cc3)O[C@@H]3OC(C)(C)O[C@H]23)cc1	101135761	OYWHRUKJDDCBEY-MLBCHFTJSA-N	547.047	3.267	50	50	KGGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402258	IDCDCOKCSFNNFG-GDLZYMKVSA-N	510.598	3.039	50	50	KGGA	
COc1cc(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc(OC)c1OC	718438	XBKOAWQHPSVRHV-XMMPIXPASA-N	538.358	3.498	50	50	KGGA	
C#CCOc1c(I)cc(I)cc1/C=N/NC(=O)Cn1nnc(-c2ccccc2Cl)n1	150501985	ZHIAKSVTYSRRAL-AUEPDCJTSA-N	646.614	3.365	50	50	KGGA	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCCCCC3)ccc2-c2ccc(S(=O)(=O)N3CCCCCC3)cc21	1958615	WGQYGYILYZURQL-UHFFFAOYSA-N	559.714	3.217	50	50	KGGA	
N#CC1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1	3669889	YGKRHWRRKYESFF-SFHVURJKSA-N	505.419	3.463	50	50	KGGA	
COC(=O)/C(=N\NC(N)=O)[C@@H](C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc2cc(C(=O)c3ccccc3)ccc2[nH]c1=O	5398991	YUIVVRMKWDHXSF-ZCWJTMALSA-N	656.961	3.315	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2cccc([N+](=O)[O-])c2)cc1Cn1nc(C)c(Br)c1C	150397839	VXAJKGKYQJRFMB-IPBVOBEMSA-N	636.427	3.204	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(Cl)cc3)cc2OC)cc1	4230025	QRZHCTBSRIZECH-VULFUBBASA-N	531.974	3.005	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2cccc([N+](=O)[O-])c2C)cc1Cn1cnc([N+](=O)[O-])n1	104187307	IFKRWLIPJAYBTE-XODNFHPESA-N	558.511	3.476	50	50	KGGA	
COc1ccc(C(=O)N/N=C/c2cc(I)cc(I)c2O)cc1	100502984	SYXXEYPNVGAULY-QGMBQPNBSA-N	522.080	3.374	50	50	KGGA	
CN(C)S(=O)(=O)c1ccc(-c2nc(CBr)oc2-c2ccc(S(=O)(=O)N(C)C)cc2)cc1	2519692	OPUSKFABNFEYPB-UHFFFAOYSA-N	528.450	3.404	50	50	KGGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(C)(=O)=O)cc1	5456340	KMYCXUDUGFDHSQ-PMFZIYJTSA-N	526.571	3.487	50	50	KGGA	
O=C(N/N=C1\C=C/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]2[C@@H]1[C@H]1C=C[C@H]2C1)c1ccc([N+](=O)[O-])cc1	226631152	WWCCEFCAVJYMGZ-MADQGHQJSA-N	500.471	3.383	50	50	KGGA	
Nc1nonc1-n1nnc(CN2CCCCC2)c1C(=O)N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1	2520778	BDVGBYHHDWQKAZ-CCVNUDIWSA-N	535.996	3.215	50	50	KGGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)cc(OC)c1OC	4230324	DESTXXGCWWPIQM-IPPBACCNSA-N	525.945	3.465	50	50	KGGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209796	AHDVFUOQUDYHJS-NDZAJKAJSA-N	522.565	3.101	50	50	KGGA	
CCOc1ccccc1NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc1ccccc1OCC	5949606	SPJQTIKGQSXJON-UHFFFAOYSA-N	532.692	3.380	50	50	KGGA	
COc1ccc(CC(=O)N/N=C2\C(=O)N(CN3CCCCC3)c3ccc(Br)cc32)cc1OC	1203828	UJDRZMUPHWFJEX-VYIQYICTSA-N	515.408	3.319	50	50	KGGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2543206	HHEXRCAIEGIJQC-ZVHZXABRSA-N	516.373	3.097	50	50	KGGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)c3ccc(Cn4cc(Br)c([N+](=O)[O-])n4)o3)ccc12	2853463	OKZDCJLVYHSUFZ-UHFFFAOYSA-N	547.347	3.241	50	50	KGGA	
Cc1cccc(NC(=O)/C(=N\NC(=O)c2ccccc2S(N)(=O)=O)[C@H](C(=O)c2ccncc2)[C@H]2OC(=O)c3ccccc32)c1C	102308382	RWMHDZKDGDAVDP-UFGFSJGZSA-N	625.663	3.481	50	50	KGGA	
CC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C(=O)c3ccccc3)C(N)=C(C#N)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	226845948	FGLGJKKNZZNLNP-DQEYMECFSA-N	531.550	3.287	50	50	KGGA	
O=C(CCN1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)NNC(=O)c1ccccc1O	1752130	PLPRZQJJICTXGQ-WJDWOHSUSA-N	506.403	3.207	50	50	KGGA	
O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)OCC(=O)c1ccc(Br)cc1	230014087	XGUCYBSMXYOBLR-YULKNUEKSA-N	592.078	3.343	50	50	KGGA	
O=C(N/N=C\c1cc(I)cc(I)c1O)c1ccc([N+](=O)[O-])cc1	100438805	ZSMCPULYUDXDJM-IDUWFGFVSA-N	537.051	3.274	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O	229622413	UKEGJFCNVSBHRO-OKGZELSMSA-N	582.691	3.030	50	50	KGGA	biogenic
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1	2520140	JUEJDBBKOIZYGV-WWFUUPRNSA-N	542.411	3.497	50	50	KGGA	
CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	253487292	IBJXLVDWIALGNG-OBQBCKFOSA-N	573.303	3.312	50	50	KGGA	
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccc3c(c2)OCO3)c2cc(C)cc(C)c2)cc1OC	2907092	DHCCYZHJKAGUGS-MZJWZYIUSA-N	525.583	3.395	50	50	KGGA	
O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C1CCN(Cc2ccc(F)cc2Cl)CC1	59603380	KYTUIJZORUOYDY-UHFFFAOYSA-N	578.095	3.300	50	50	KGGA	
COc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1OC	718420	JVAZPMKUMQTWAC-HSZRJFAPSA-N	508.332	3.489	50	50	KGGA	
O=C(NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(OC2CCCC2)cc1	16345667	WUFOPKYKFMCYDP-UHFFFAOYSA-N	512.617	3.230	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(Cl)cc1	102266761	LYEOKPMONDMEIG-AMVVHIIESA-N	555.971	3.474	50	50	KGGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	2519909	KEBIQTXIYTUIQO-ZVHZXABRSA-N	516.373	3.097	50	50	KGGA	
O=C1c2ccccc2C(=O)c2c1ccc(C(=O)NNC(=O)c1ccc3c(c1[N+](=O)[O-])C(=O)c1ccccc1C3=O)c2[N+](=O)[O-]	104137507	HRKJWVBTIZPZJV-UHFFFAOYSA-N	590.460	3.129	50	50	KGGA	
CSCC[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	253487291	IBJXLVDWIALGNG-MVPKFBEVSA-N	573.303	3.312	50	50	KGGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc(OC)c1OC	4260820	FIPMYPOYPACFOT-WKULSOCRSA-N	505.527	3.120	50	50	KGGA	
O=C(N/N=C\c1cc(Br)cc(I)c1O)C(=O)N/N=C/c1cc(Br)cc(I)c1O	150475031	HPHMRXMMVNUGEF-LWKKFVLGSA-N	735.896	3.432	50	50	KGGA	
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)[C@@H](C)n1cc([N+](=O)[O-])c(OC)n1	16347243	BDSNNMXWCCSDGC-GFCCVEGCSA-N	518.577	3.284	50	50	KGGA	
O=C(NN=C1c2nn(Cc3ccccc3)nc2C(=NNC(=O)c2ccc(O)cc2)c2nn(Cc3ccccc3)nc21)c1ccc(O)cc1	33355049	KYKNZYVNGOJMLV-UHFFFAOYSA-N	638.648	3.056	50	50	KGGA	
CCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	245328129	RXFIZNCDBFGLRW-HDYNKTQQSA-N	538.192	3.325	50	50	KGGA	
O=C(NNC(=O)[C@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc2c(c1)OCO2	169620015	YMGDEUYITCOKSP-PSNKQFAISA-N	550.993	3.339	50	50	KGGA	
COc1c(I)cc(I)cc1/C=N/NC(=O)c1ccncc1	9031760	FVWFWGXLBFZLNR-QGMBQPNBSA-N	507.069	3.063	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	229785709	FSMRLDDRGQABHK-DCIDUFBMSA-N	604.697	3.184	50	50	KGGA	biogenic
O=C(CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)NCCSSCCC(=O)ON1C(=O)CCC1=O	101703703	RPNGUSKTYYIUDE-UHFFFAOYSA-N	565.673	3.208	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1	2529574	MRIJCFYDMIEFNJ-CVKSISIWSA-N	515.975	3.387	50	50	KGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1OC	25782464	NHEIVKADIRDXJA-WKULSOCRSA-N	505.527	3.120	50	50	KGGA	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1c(Cl)cccc1Cl	2542041	JYBOLIKNBNKEDU-YCPBAFNGSA-N	517.333	3.199	50	50	KGGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)[C@@H]1COc2ccccc2O1	1226350	OVBJTNMQSQABFP-RJZHOQSWSA-N	503.090	3.049	50	50	KGGA	
Nc1nonc1-n1nnc(C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2)c1CN1CCc2ccccc21	150397402	FFULNLRESAJXAM-XAZZYMPDSA-N	628.993	3.340	50	50	KGGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)[C@H]1COc2ccccc2O1	13880629	OVBJTNMQSQABFP-TZMAJHSYSA-N	503.090	3.049	50	50	KGGA	
CC(=NOCC(=O)NN=C1C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1	252679956	UCAXXJZWJQPDLQ-LVXARBLLSA-N	520.615	3.386	50	50	KGGA	
CCOc1cc(OCc2ccc(F)cc2)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N	150548495	SJLSGXRGTAIXHT-VVEOGCPPSA-N	628.463	3.472	50	50	KGGA	
O=C(Cc1nnc(NC(=O)Nc2ccccc2)s1)N/N=C\c1cc2c(cc1Br)OCO2	22782346	XNIHXSDNPKGMHT-NKVSQWTQSA-N	503.338	3.366	50	50	KGGA	
CC(=NOCC(=O)NN=C1C(=O)N(CN2CCCC[C@@H]2c2cccnc2)c2ccccc21)[C@@H]1OC=CS1	252679957	UCAXXJZWJQPDLQ-QFQXNSOFSA-N	520.615	3.386	50	50	KGGA	
COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	245255700	LANQVKCPEZBYOX-CJZJTJOCSA-N	772.123	3.254	50	50	KGGA	
O=C1OC(=O)c2c(I)c(I)c(I)c(I)c21	97950840	UHIMKEGZFOQVHV-UHFFFAOYSA-N	651.701	3.416	50	50	KGGA	
Nc1nonc1-n1nnc(CN2CCOCC2)c1C(=O)N/N=C/c1cc(Cl)ccc1OCc1c(Cl)cccc1Cl	102277638	JVXWRFNRHFNFKC-VPUKRXIYSA-N	606.858	3.368	50	50	KGGA	
O=C(CCl)Nc1nnc(SCC(=O)Nc2ncc(Br)cc2Br)s1	8854200	KPRDWQHEMIGVAF-UHFFFAOYSA-N	501.613	3.366	50	50	KGGA	
COc1cc(C(=O)NNc2nc3ccc(Br)cc3s2)ccc1OCC(=O)N1CCOCC1	1875351205	OBYUKVHIWPKUSL-UHFFFAOYSA-N	521.393	3.062	50	50	KGGA	
COc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1cccc([N+](=O)[O-])c1C	101124069	JOHHKHUZJYKBKW-IPPBACCNSA-N	583.521	3.108	50	50	KGGA	
COc1cc(/C(C)=N/NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C)cc1	102277818	HMRKITPKDNNVBR-NDZAJKAJSA-N	559.631	3.268	50	50	KGGA	
CC(C)(C)c1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	36006899	BFRRSQPZJVKWBJ-PCLIKHOPSA-N	521.481	3.203	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccccc1	2542034	KHJVNRKJQFZLIZ-OPEKNORGSA-N	541.366	3.045	50	50	KGGA	
CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(Br)c1	2866159	PGZHVMZZRDMJCC-UHFFFAOYSA-N	509.382	3.369	50	50	KGGA	
C/C(=N\OCC(=O)N/N=C1/C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1	245247507	UCAXXJZWJQPDLQ-QWXUCBHQSA-N	520.615	3.386	50	50	KGGA	
O=C(CCCC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O	1691798	XLYUVSHGUNEAFY-CZGKVYIXSA-N	526.185	3.394	50	50	KGGA	
Cc1c(N(CC(=O)N/N=C/c2ccccc2Cl)S(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C	2913259	FTESEFCRZISICA-OGLMXYFKSA-N	538.029	3.483	50	50	KGGA	
CC(C)(C)OC(=O)COc1ccc(/C=N/NC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1	2968946	HPJGEACAFUTTLR-ZMOGYAJESA-N	540.436	3.086	50	50	KGGA	
COc1c(OC(C)=O)ccc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)c1[N+](=O)[O-]	1193766	XLOOQGGZPVSXPT-ODCIPOBUSA-N	500.689	3.474	50	50	KGGA	
O=C(N/N=C/c1ccc(-c2ccc(Br)cc2)o1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4229815	RLYDNYYVNLSGRY-CVKSISIWSA-N	525.359	3.270	50	50	KGGA	
CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3)C(=O)O	229977883	MKLSGYFZQOELAG-OYMNHYITSA-N	582.691	3.030	50	50	KGGA	biogenic
CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C(=O)O	253387646	MKLSGYFZQOELAG-UYZMMXOPSA-N	582.691	3.030	50	50	KGGA	biogenic
Cc1cccc(NC(=O)/C(=N\NC(=O)c2ccccc2S(N)(=O)=O)[C@@H](C(=O)c2ccncc2)[C@H]2OC(=O)c3ccccc32)c1C	102308387	RWMHDZKDGDAVDP-FXBWEYHUSA-N	625.663	3.481	50	50	KGGA	
N#CC1=C(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)NC(=O)C[C@H]1c1ccccc1F	59736157	GJBDFSYIQMLIAY-KRWDZBQOSA-N	565.048	3.211	50	50	KGGA	
COC(=O)c1cccc(-c2ccc(C=NNC(=O)C(=O)N/N=C/c3ccc(-c4cccc(C(=O)OC)c4)o3)o2)c1	245227841	RJQNBAWJQNXASC-CTPKECNBSA-N	542.504	3.380	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)C(C)C	253487375	JJGPCGCYAFOOBW-MXESOTDXSA-N	596.718	3.274	50	50	KGGA	
COc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12	6289370	NVMGHVOXMJQVNP-WCMJOSRZSA-N	567.610	3.333	50	50	KGGA	
CCOC(=O)c1sc(NC(=S)NNC(=O)COc2ccc([N+](=O)[O-])c(C)c2)c(C(=O)OCC)c1C	59603150	JVTWOOAGRNBNBQ-UHFFFAOYSA-N	524.577	3.023	50	50	KGGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402259	IDCDCOKCSFNNFG-LJAQVGFWSA-N	510.598	3.039	50	50	KGGA	
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C2\C(=O)Nc3c(C)cc([N+](=O)[O-])cc32)c1	105993000	QXSNHMFVBNYZCX-BKUYFWCQSA-N	529.509	3.164	50	50	KGGA	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC	150385667	UCYIUXFBHREHCA-AJAZIWGESA-N	660.344	3.421	50	50	KGGA	
COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)c1OC(=O)c1ccccc1	102278431	MWEBKKOVFZPOKB-KYHGBAKBSA-N	593.604	3.177	50	50	KGGA	
CC(=O)Nc1ccn([C@@H]2O[C@@H]3CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]3[C@H]2O)c(=O)n1	196784329	DQGHXFWTOQROJQ-ZHHKINOHSA-N	527.767	3.416	50	50	KGGA	
O=C(CCNC(=O)OCc1ccccc1)NCCSSCCNC(=O)CCNC(=O)OCc1ccccc1	136371515	QNRYOCUKPBROPJ-UHFFFAOYSA-N	562.714	3.233	50	50	KGGA	
Cc1nc(NNC(=O)c2cc(S(=O)(=O)Nc3ccc(S(C)(=O)=O)cc3)ccc2Cl)sc1C	1875351159	MTNGDVZOTZPLTC-UHFFFAOYSA-N	515.038	3.375	50	50	KGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4261219	FPURMXJQJFRHPJ-STBIYBPSSA-N	579.407	3.230	50	50	KGGA	
O[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](I)[C@H]3[C@@H]4CC[C@@H](O)[C@H]4[C@@H]4[C@H](I)[C@H]2[C@H]1[C@H]34	254877994	QTTBMGMBEGMWKJ-QMZBTVCPSA-N	526.196	3.119	50	50	KGGA	
C[C@H]1[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@@]23[C@@H](O[C@@H]1OC(=O)CCC(=O)NCCCC(=O)NCCc1ccc(O)c(O)c1)O4	229932652	FSMRLDDRGQABHK-TUUAMQJTSA-N	604.697	3.184	50	50	KGGA	biogenic
Nc1nonc1-n1nnc(C(=O)N/N=C\c2cc(Br)c(O)c(Br)c2)c1CN1CCCc2ccccc21	102278164	RKWHZFRJMYXLRC-KALUYTGESA-N	617.262	3.180	50	50	KGGA	
O=CO[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](I)[C@@H]3[C@H]4[C@@H]([C@H](I)[C@H]2[C@@H]41)[C@@H]1[C@H](OC=O)CC[C@@H]31	254873375	LCLDSJBXBBUOHJ-BXJVBQPDSA-N	582.216	3.481	50	50	KGGA	
O=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210730	HMIOUVQOHYLBDJ-STBIYBPSSA-N	520.973	3.480	50	50	KGGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)c1ccc(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)cc1	100511432	CWJILIMDDQHSFF-UHFFFAOYSA-N	610.222	3.384	50	50	KGGA	
CC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@@]1(C(=O)OC(C)(C)C)[C@@](O)(CBr)C(=O)OC(C)(C)C	43199056	CHIWJNMHYYUWKZ-QYDGOFIISA-N	525.433	3.028	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccc(C)cc1	2597744	JUDSFXVXVCQPRI-VULFUBBASA-N	515.975	3.305	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	253387617	GJLHYGAHXVIOTM-NXCHGOFUSA-N	616.708	3.226	50	50	KGGA	biogenic
CC(C)C(=O)NC1=NC=N[C@@H]2[C@H]1N=CN2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O	197366500	AJICZMCECPOMNS-UBFXQTCYSA-N	581.863	3.280	50	50	KGGA	
CCOC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)n2cc([N+](=O)[O-])c(OC)n2)sc2c1CCCCCC2	2855842	NTPVSCDMSSTDRN-GFCCVEGCSA-N	524.625	3.276	50	50	KGGA	
CCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	245328128	RXFIZNCDBFGLRW-GFVAIRONSA-N	538.192	3.325	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521177	XGLUZDSGBJHZGG-VCQIIKIXSA-N	507.568	3.051	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)/C=C/c1ccccc1	4302550	IUAIUCJPGNRXLO-STJHFJMESA-N	547.564	3.220	50	50	KGGA	
CCCN(CCC)c1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)cc1	32123390	RMHQVKBBIRQWFC-YSMPRRRNSA-N	518.538	3.198	50	50	KGGA	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@H]2C)cc(OC)c1OCc1ccc(F)cc1	102279142	MGKAFPSTNVLCNT-QJXIHOQNSA-N	593.620	3.106	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1	2531912	NGGHNKXIXNLTTO-CVKSISIWSA-N	560.426	3.496	50	50	KGGA	
Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl	101124444	GDAMJXSFHASSTB-IPBVOBEMSA-N	601.411	3.386	50	50	KGGA	
O[Si]1(O)n2c3c4ccccc4c2N=C2N=C(N=c4c5ccccc5c(n41)=NC1=NC(=N3)c3ccccc31)c1ccccc12	169842374	IKEIGECHKXPQKT-UHFFFAOYSA-N	574.636	3.356	50	50	KGGA	
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(C)cc(Br)cc21	12445809	JPKKGEWRZJRRLH-QJOMJCCJSA-N	511.170	3.404	50	50	KGGA	
COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	245255703	LANQVKCPEZBYOX-XYQUTQNISA-N	772.123	3.254	50	50	KGGA	
COc1cc(OCc2ccc(F)cc2)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N	102269141	SCKIEBFDZZUCPV-XKJRVUDJSA-N	614.436	3.081	50	50	KGGA	
NC(=O)NN=C1c2cc(S(=O)(=O)N3CCCCCC3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)N1CCCCCC1)cc2[N+](=O)[O-]	150463866	RHFFZOWMSFEZPE-UHFFFAOYSA-N	649.708	3.034	50	50	KGGA	
O=CO[C@H]1CC[C@@H]2[C@H]1[C@H]1[C@H]3[C@H]4[C@@H]([C@H]1I)[C@@H]1CC[C@@H](OC=O)[C@H]1[C@@H]4[C@H](I)[C@@H]32	254873379	LCLDSJBXBBUOHJ-FUGCQFRPSA-N	582.216	3.481	50	50	KGGA	
CC(C)C(=O)NC1=NC=N[C@H]2[C@H]1N=CN2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O	197366515	AJICZMCECPOMNS-AYYJIMOESA-N	581.863	3.280	50	50	KGGA	
Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1cc(Br)ccc1OCc1cccc(F)c1	102277528	NLYQFRAIUINQNQ-KVSWJAHQSA-N	584.410	3.073	50	50	KGGA	
O=C(CC(=O)N/N=C/c1ccc(F)c(Br)c1)N/N=C/c1ccc(F)c(Br)c1	20435660	BGZGGQWQQAQGPK-NZRSMXNRSA-N	502.113	3.480	50	50	KGGA	
COc1cc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)c(Br)cc1OCC(=O)O	2855264	JQALKJCEZWESFA-VULFUBBASA-N	513.344	3.307	50	50	KGGA	
CCOc1cc(OCc2ccccc2F)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N	150639379	DILWFXKBIXJMTK-VVEOGCPPSA-N	628.463	3.472	50	50	KGGA	
CCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	245328131	RXFIZNCDBFGLRW-ZMGSYHPPSA-N	538.192	3.325	50	50	KGGA	
COc1sc(SC)cc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12	2934705	LAMDUVKIEIWOJZ-HMHIXTCJSA-N	507.597	3.337	50	50	KGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210847	YTCRBNXBUYFSJY-STBIYBPSSA-N	626.407	3.072	50	50	KGGA	
CC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@@]1(C(=O)OC(C)(C)C)[C@](O)(CBr)C(=O)OC(C)(C)C	257355734	CHIWJNMHYYUWKZ-LACYOAMESA-N	525.433	3.028	50	50	KGGA	
COc1cc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)ccc1OCc1ccccc1	101124979	NQDWCGWKDMKAMP-RDRPBHBLSA-N	601.523	3.493	50	50	KGGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)c3nn(C)cc3I)ccc2c1Cl	2852583	YAFWBQHHTPURBX-UHFFFAOYSA-N	549.803	3.311	50	50	KGGA	
CC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@]1(C(=O)OC(C)(C)C)[C@](O)(CBr)C(=O)OC(C)(C)C	257355735	CHIWJNMHYYUWKZ-QVXRUGPVSA-N	525.433	3.028	50	50	KGGA	
Cc1ccccc1NC(=O)C(=O)N/N=C1\C(=O)N(CC(=O)Nc2ccccc2)c2ccc(Br)cc21	3100624	STJMWTROLNGWRC-IADYIPOJSA-N	534.370	3.202	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccccc1	4283463	VCIVVFHSAUJXBT-MUFRIFMGSA-N	505.527	3.202	50	50	KGGA	
COc1c(Br)cc(Br)cc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21	150564390	FSHHEROGEIKHEH-BCHBDCPOSA-N	631.289	3.483	50	50	KGGA	
CCOC(=O)COc1ccccc1/C=N/NC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	8434914	DLGFXYWOQVZXDA-HUMORHPISA-N	516.510	3.458	50	50	KGGA	
Brc1cc(Br)c(OC[Si]23OCCN(CCO2)CCO3)c(Br)c1	195766064	BHVFTNYEYLMQOR-UHFFFAOYSA-N	518.072	3.210	50	50	KGGA	
O=C(NN=Cc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1)C(=O)N/N=C/c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1	245227319	BSPWGJOMCQPKOY-DWGOAOSESA-N	548.424	3.035	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1c(Cl)cccc1Cl	6023658	PLBJAVWIDFNWGU-FSJBWODESA-N	534.263	3.213	50	50	KGGA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)C(=O)N/N=C/c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)cc2)cc1[N+](=O)[O-]	150347364	DFAFXNOGGXDMEF-LTTYKRRRSA-N	724.686	3.256	50	50	KGGA	
O=CO[C@H]1CC[C@@H]2[C@H]1[C@@H]1[C@H](I)[C@H]3[C@@H]4CC[C@@H](OC=O)[C@H]4[C@@H]4[C@H](I)[C@H]2[C@H]1[C@H]34	254873385	LCLDSJBXBBUOHJ-XNSVSPRWSA-N	582.216	3.481	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(OCc2ccccc2)cc1	100852237	JPODHVBTDSEWKC-MTDXEUNCSA-N	571.497	3.485	50	50	KGGA	
Cc1cc(I)ccc1NCc1nnc(S[C@H](C)C(=O)NN)n1-c1ccccc1	66324342	QQEDQYMPJLKKDZ-CYBMUJFWSA-N	508.389	3.263	50	50	KGGA	
Nn1c(SCC(=O)Nc2ccc(C(=O)N/N=C/c3ccc(Br)cc3)cc2)nnc1C(F)(F)F	102306580	DLYKALPGQYPTAV-YCPBAFNGSA-N	542.341	3.268	50	50	KGGA	
Cc1c(C)c(C)c(S(=O)(=O)N2CCC(C(=O)NNC(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1C	1117459	BGYCEEKTPPDANE-UHFFFAOYSA-N	516.620	3.211	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1OC	2531458	XJRCDOZGFWNRPC-MZJWZYIUSA-N	590.452	3.423	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229785688	FSMRLDDRGQABHK-ZMJCLZLISA-N	604.697	3.184	50	50	KGGA	biogenic
Cc1ccccc1C(=O)Oc1ccc(Br)cc1/C=N/NC(=O)CNS(=O)(=O)c1ccccc1	2532218	ZRZKECDRTIYJEG-AFUMVMLFSA-N	530.400	3.405	50	50	KGGA	
COc1ccccc1[C@H]1OC(=N)C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)/C1=N/NC(=O)c1cccc([N+](=O)[O-])c1	104194823	QNENGKGCIABDFE-PLYANTANSA-N	545.468	3.132	50	50	KGGA	
COc1ccc(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1OC	718421	JVAZPMKUMQTWAC-QHCPKHFHSA-N	508.332	3.489	50	50	KGGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1	59603132	MSEKJVFOQGDHJK-UHFFFAOYSA-N	569.503	3.044	50	50	KGGA	
O=C(NC[C@@H]1C[C@@H]1Br)c1cc(S(=O)(=O)NC(=O)c2cc3cccnc3cc2F)ccc1F	1875342301	KFDOVOZATBLQEV-LRDDRELGSA-N	524.343	3.145	50	50	KGGA	
CC(C)(C)OC(=O)[C@@H]1OC(C)(C)O[C@]1(C(=O)OC(C)(C)C)[C@@](O)(CBr)C(=O)OC(C)(C)C	43199054	CHIWJNMHYYUWKZ-KGRLDLLASA-N	525.433	3.028	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1	102281070	WWORDMMYLGOFKY-WCMJOSRZSA-N	565.579	3.219	50	50	KGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1OC	4335846	ZTFCXJLZJBJLLB-IPPBACCNSA-N	525.945	3.465	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2)cc1	4302635	GLXPEGLSARZLQC-MUFRIFMGSA-N	505.527	3.202	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1	2543900	VNMDRFDAGUWTNZ-AFUMVMLFSA-N	546.399	3.106	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@H](C(=O)O)C(C)C	253487374	JJGPCGCYAFOOBW-IIEPVZAASA-N	596.718	3.274	50	50	KGGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@]21C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21	12372292	WBKPRPIVTDYQNJ-SANMLTNESA-N	500.536	3.201	50	50	KGGA	
CC(=O)Nc1cccc(/C(C)=N/NC(=O)C2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1	20158023	VIQFZVVGAFELJQ-MFKUBSTISA-N	521.437	3.349	50	50	KGGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@@H](/C(COC(C)=O)=N/NC(N)=O)CC[C@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349830	RRRWGGZSRUVQDB-RJIWSEOCSA-N	749.855	3.311	50	50	KGGA	
O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@@H]1CCN(c2ccccn2)C1	2325874657	WBJWOZIHJQOLQG-LJQANCHMSA-N	548.547	3.124	50	50	KGGA	
O=C(Cc1cccs1)N/N=C/c1cc(I)cc(I)c1O	100854862	RTSDGOWWOIEKBM-FRKPEAEDSA-N	512.110	3.356	50	50	KGGA	
C/C(=C(/C(=O)N(N)c1nc2ccccc2s1)C(=O)C(F)(F)F)N1CCN(Cc2ccc3c(c2)OCO3)CC1	59586562	FGMBHECNZGCWAE-QNGOZBTKSA-N	547.559	3.455	50	50	KGGA	
COC(=O)[C@H](CCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	245255702	LANQVKCPEZBYOX-WMECFADTSA-N	772.123	3.254	50	50	KGGA	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3cc(Cl)ccc3C)o2)cc1C	14010625	MDIFTGYHCDYHIA-QDTIIGTASA-N	509.950	3.202	50	50	KGGA	
CCN(CC)C(=O)c1sc(NC(=S)NNC(=O)c2cn(C)c3ccccc23)c(C(=O)OC)c1C	2852792	FQDSLWQBKJOTTH-UHFFFAOYSA-N	501.634	3.448	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(Br)c1	2521146	POUKMIWLFRSPHZ-VULFUBBASA-N	560.426	3.414	50	50	KGGA	
Cc1cccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3ccc(Br)cc3)c3ccccc32)c1	102296607	FAKMMTZNDGLAFI-IADYIPOJSA-N	534.370	3.202	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1Cn1cnc([N+](=O)[O-])n1	101130247	LMSUPBSPSFMIKA-IPPBACCNSA-N	559.539	3.277	50	50	KGGA	
C=CCN1C(=O)/C(=N\NC(=O)c2ccc(C(=O)N/N=C3\C(=O)N(CC=C)c4ccccc43)cc2)c2ccccc21	102296535	ORLJRPKYYTZCOU-WVMMTVHUSA-N	532.560	3.020	50	50	KGGA	
C[C@@H]1[C@@H](OC(=O)CCC(=O)NCCCC(=O)NCCc2ccc(O)c(O)c2)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	229932646	FSMRLDDRGQABHK-AMBZSBRVSA-N	604.697	3.184	50	50	KGGA	biogenic
O=C(N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)C(=O)N/N=C/c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1	169683712	YQTVVZHTEYPUMF-IHXWQEJPSA-N	714.516	3.358	50	50	KGGA	
CN1C(=O)C(=NNC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2cc(Br)ccc21	245326892	MYYVEZHTPJHRCD-GKRUXDRESA-N	547.365	3.446	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1ccc(C)cc1	2542036	WEPGWPFXFHEWDE-KBKYJPHKSA-N	555.393	3.353	50	50	KGGA	
COc1ccc(CCNC(=S)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1OC	16345798	ANBLIJVJZFUKMQ-UHFFFAOYSA-N	509.047	3.446	50	50	KGGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc(OC)c1OC	4360164	YKHFRHPFDWNJFR-IPPBACCNSA-N	525.945	3.465	50	50	KGGA	
O=C(N/N=C\c1ccccc1O)c1ccc(S(=O)(=O)c2ccc(C(=O)N/N=C\c3ccccc3O)cc2)cc1	59727721	XOZNINFGLCIMPA-LZUTUTKMSA-N	542.573	3.458	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2OCC)cc1	4292830	CSZUSKSXOYBLNC-WPWMEQJKSA-N	525.583	3.132	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cc(Br)cc(Br)c1O	150569661	MKPALYBCGILNRF-FOKLQQMPSA-N	639.164	3.136	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	253387619	GJLHYGAHXVIOTM-YKODOYCXSA-N	616.708	3.226	50	50	KGGA	biogenic
CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O	253387645	MKLSGYFZQOELAG-KCGIZHSUSA-N	582.691	3.030	50	50	KGGA	biogenic
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1	4229838	KMGXNBGGRILQCQ-ZCTHSVRISA-N	552.591	3.109	50	50	KGGA	
Cc1cccc(NC(=O)/C(=N\NC(=O)c2ccccc2S(N)(=O)=O)[C@H](C(=O)c2ccncc2)[C@@H]2OC(=O)c3ccccc32)c1C	102308374	RWMHDZKDGDAVDP-BICJDAHASA-N	625.663	3.481	50	50	KGGA	
O=C(CCC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C\c1cc(Br)ccc1O	32565766	WDZIBWLXCKLOOV-CHQRTDLRSA-N	512.158	3.003	50	50	KGGA	
COc1ccc(Br)c(/C=N/NC(=O)CC(=O)N/N=C/c2cc(OC)ccc2Br)c1	105993534	CEENSRPILGJNPG-CZGKVYIXSA-N	526.185	3.219	50	50	KGGA	
COc1ccc(NC(=O)N(O)[C@@H]2N(c3ccc(OC)c(Cl)c3)C(=O)N(CC(=O)NN)C2(C)C)cc1Cl	106690773	MSURZCVHJHBXAN-IBGZPJMESA-N	541.392	3.271	50	50	KGGA	
O=CO[C@H]1CC[C@@H]2[C@H]1[C@H]1[C@H]3[C@@H]4[C@@H]([C@H]1I)[C@@H]1CC[C@@H](OC=O)[C@H]1[C@@H]4[C@H](I)[C@@H]32	254873382	LCLDSJBXBBUOHJ-IUTDXXPASA-N	582.216	3.481	50	50	KGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2nn(C)c(C)c2Br)sc2c1CC[C@@H](C)C2	2857383	FWHDEVCLFUEMRV-MRVPVSSYSA-N	500.444	3.095	50	50	KGGA	
COc1c(I)cc(I)cc1/C=N/NC(=O)[C@@H]1COc2ccccc2O1	33353886	OTYNFHYRIGXZES-IGSPZPEDSA-N	564.117	3.195	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12	2542020	HJYRMRIHGFBBGZ-CCVNUDIWSA-N	512.530	3.436	50	50	KGGA	
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc(Br)c1OCc1cccc(Cl)c1	2542032	WMAJKRJDYQLXTE-YCPBAFNGSA-N	561.784	3.308	50	50	KGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2nn(C)c(C)c2Br)sc2c1CC[C@H](C)C2	2857382	FWHDEVCLFUEMRV-QMMMGPOBSA-N	500.444	3.095	50	50	KGGA	
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)Nc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1)C(=O)O	150343510	DZBNLMYXPGRVSQ-KRCBVYEFSA-N	748.884	3.305	50	50	KGGA	
O=C(NNC(=O)[C@@H]1[C@@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc2c(c1)OCO2	169620013	YMGDEUYITCOKSP-OBJRDMFQSA-N	550.993	3.339	50	50	KGGA	
O=C(NN=Cc1cc(Br)cc(I)c1O)C(=O)N/N=C/c1cc(Br)cc(I)c1O	250736371	HPHMRXMMVNUGEF-YRPCOFAISA-N	735.896	3.432	50	50	KGGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@]2(C)CC2(Br)Br)sc2c1CCC2	20562694	DRILPAWWQOFRGI-AWEZNQCLSA-N	511.261	3.237	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1cccc(Cl)c1Cl	6101363	IZXIFMDJJHWIQM-FSJBWODESA-N	534.263	3.213	50	50	KGGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCSSc1ccccn1	97950152	VFGPGKXODUIZDR-UHFFFAOYSA-N	606.804	3.160	50	50	KGGA	
CC(C)C(=O)NC1=NC=N[C@H]2[C@@H]1N=CN2[C@@H]1O[C@@H]2CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@H]2[C@H]1O	197366485	AJICZMCECPOMNS-ZLQOAXGPSA-N	581.863	3.280	50	50	KGGA	
O=C(N/N=C\c1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)N/N=C/c1ccccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	169683693	GSCCCKAOPGCRDV-YHIIUTLSSA-N	714.516	3.358	50	50	KGGA	
COc1cc(C(=O)NC(=S)NNC(=O)COc2ccc(C(C)C)cc2Br)cc(OC)c1OC	59603527	OGQSSDPHUTUZFN-UHFFFAOYSA-N	540.436	3.313	50	50	KGGA	
O=C(CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)OCC(=O)c1ccc(Br)cc1	230014092	XGUCYBSMXYOBLR-PWTXATHPSA-N	592.078	3.343	50	50	KGGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc(OC)c1OC	4355691	YGBQEHYCGGSHDV-IPPBACCNSA-N	525.945	3.465	50	50	KGGA	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	252427863	ITPAVPAATFBDRV-YWIVVUNNSA-N	541.236	3.196	50	50	KGGA	
O=C(NNC(=O)[C@@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc2c(c1)OCO2	169620014	YMGDEUYITCOKSP-ACVNAPNSSA-N	550.993	3.339	50	50	KGGA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)ccc2-3)C[C@@H](C)O1	4531322	RJTGGYOXILNZEP-FGYAAKKASA-N	582.704	3.112	50	50	KGGA	
C[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	252428231	VIHPZDVLBPKPRU-AFXLEZPWSA-N	504.606	3.445	50	50	KGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@H]21	252694501	LODGWRLHSKDXBY-OFHLPLJESA-N	501.536	3.290	50	50	KGGA	
COc1cc(/C(C)=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1cccc2ccccc12	25784054	SRQCROFBLGPMPB-RWPZCVJISA-N	512.530	3.436	50	50	KGGA	
CC(C)C[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)O	229622391	UKEGJFCNVSBHRO-DVGBOIALSA-N	582.691	3.030	50	50	KGGA	biogenic
CCOc1ccc(NC(=S)NNC(=O)CCCCC(=O)NNC(=S)Nc2ccc(OCC)cc2)cc1	5949207	LPEJZLHIXOCFLX-UHFFFAOYSA-N	532.692	3.380	50	50	KGGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4230253	YBRAEBRTMBWMPE-WYMPLXKRSA-N	526.303	3.404	50	50	KGGA	
O=C(Cn1nnnc1-c1ccccc1)N/N=C/c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1	8442619	LQSNHDGKMYNOSP-OVVQPSECSA-N	517.594	3.379	50	50	KGGA	
Cc1nnn(-c2nonc2N)c1C(=O)N/N=C/c1cc([N+](=O)[O-])ccc1OCc1c(Cl)cccc1Cl	2541977	IVUABAARZNAMOE-KTZMUZOWSA-N	532.304	3.099	50	50	KGGA	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@H](CCl)OS(=O)(=O)c3ccc(C)cc3)O[C@@H]3OC(C)(C)O[C@H]23)cc1	101135757	OYWHRUKJDDCBEY-RTOMLYRKSA-N	547.047	3.267	50	50	KGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@@H]2OC3(CCCCC3)O[C@@H]12	230004949	LODGWRLHSKDXBY-ZXTHSBGHSA-N	501.536	3.290	50	50	KGGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@@]5(C)[C@@H](CC[C@H]5/C(COC(C)=O)=N/NC(N)=O)[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349828	RRRWGGZSRUVQDB-ACPMLQDESA-N	749.855	3.311	50	50	KGGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)C(=O)Nc3cccc(Br)c3)c3ccccc32)cc1	102298383	ULSUFEXBHOORTG-IADYIPOJSA-N	534.370	3.202	50	50	KGGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(C)cc(Br)cc32)c(Br)c1	15018536	DAVXITNGKJUQNA-QJOMJCCJSA-N	511.170	3.404	50	50	KGGA	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	252427862	ITPAVPAATFBDRV-OTDUMZTLSA-N	541.236	3.196	50	50	KGGA	
Cc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](C(=O)NNC(=O)Nc4ccc(Cl)c(Cl)c4)C3)C2=O)cc1	169680816	PXOSXJCXAJZVME-QRWLVFNGSA-N	518.401	3.499	50	50	KGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1OC	4287200	YSWFOLWXJUCRCG-IPPBACCNSA-N	525.945	3.465	50	50	KGGA	
C[C@@H]1[C@H](OC(=O)CCC(=O)NCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24OO3	253387618	GJLHYGAHXVIOTM-SYLIAOMPSA-N	616.708	3.226	50	50	KGGA	biogenic
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3)C(=O)N[C@@H](C(=O)O)C(C)C	229659152	JJGPCGCYAFOOBW-HFHQCLLDSA-N	596.718	3.274	50	50	KGGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(OC)c(I)c2)cc1	59627249	AXTFPLKREYUNIH-UHFFFAOYSA-N	554.410	3.378	50	50	KGGA	
CCOc1cc(OCc2ccccc2)cc(Br)c1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N	102269154	BLXCLXBWPUXSEN-IPPBACCNSA-N	610.473	3.332	50	50	KGGA	
COc1ccc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)cc1COc1cc(C)c(Cl)c(C)c1	2542029	DUHWEHLHUXPUSC-NSKAYECMSA-N	510.942	3.163	50	50	KGGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)c1	718384	XAOMBNGKFMVXPZ-HSZRJFAPSA-N	508.332	3.489	50	50	KGGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cccc(C(=O)N/N=C2/C(=O)Nc3ccc(Br)cc32)c1	100511430	GETSLODSXGBFJD-UHFFFAOYSA-N	610.222	3.384	50	50	KGGA	
O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2ccc(Br)cc2)c1)c1ccc(Br)cc1	1213580	FTEZTNJJGDXZJJ-UHFFFAOYSA-N	560.202	3.361	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1c(F)cccc1Cl	2541989	YIYUMFIMQYRRLT-NSKAYECMSA-N	514.905	3.075	50	50	KGGA	
Nc1nonc1-n1nnc(CN2CCCC2)c1C(=O)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	102269097	IIROLVZDSOLXTG-KVSWJAHQSA-N	556.414	3.478	50	50	KGGA	
C/C(=N/NC(=O)CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)c1cccc2ccccc12	5909858	DPQQDMQLUIPFPV-ITYLOYPMSA-N	529.460	3.449	50	50	KGGA	
O=C(Cc1ccccc1)N/N=C/c1cc(I)c(O)c(I)c1	9851267	FXDSPIZAVNZOKC-GIJQJNRQSA-N	506.081	3.294	50	50	KGGA	
C[C@@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2)nnn1-c1nonc1N	102278603	PHVDMSRNEPRIRO-FFCNRAIOSA-N	608.457	3.353	50	50	KGGA	
COc1sc(SC)cc1/C=N/NC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12	2934701	LAMDUVKIEIWOJZ-ORBAKXMTSA-N	507.597	3.337	50	50	KGGA	
COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(I)cc2)cc(OC)c1OC	1949407	UVPGYPUXKBJBJY-WSDLNYQXSA-N	511.316	3.186	50	50	KGGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@@]2(C)CC2(Br)Br)sc2c1CCC2	20562691	DRILPAWWQOFRGI-CQSZACIVSA-N	511.261	3.237	50	50	KGGA	
C#CCOc1c(I)cc(I)cc1/C=N\NC(=O)Cn1c(-c2nonc2N)nc2ccccc21	150357206	NNKSWCWAZOSJCF-MRUKODCESA-N	667.205	3.040	50	50	KGGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3[C@@H]4[C@H]5[C@]1(CCI)[C@]5(CCI)[C@@H]2[C@@H]34	254870438	XBITYSUNEFXMDL-FLENUGKSSA-N	587.199	3.039	50	50	KGGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc(OC)c1OC	4335844	OEZSICKYVNUWTN-WKULSOCRSA-N	505.527	3.120	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccccc1Cl	4302579	FIACOPZUZKGFMP-AMVVHIIESA-N	555.971	3.474	50	50	KGGA	
C[C@H](Sc1nc2ccccc2s1)C(=O)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	6229181	UZCAHZHGKUUXDL-ZDUSSCGKSA-N	545.697	3.386	50	50	KGGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2552929	UJFFWIKSURTSIM-ZVHZXABRSA-N	516.373	3.097	50	50	KGGA	
COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)c1OCc1ccccc1	2242788	UISZJQLJXCWAGU-RWPZCVJISA-N	510.514	3.251	50	50	KGGA	
Cc1cc(C(=O)NNS(=O)(=O)c2cc(C(=O)O)cc(F)c2Br)c(C)n1-c1ccccc1	2325851516	AZRBAVAANXZNEZ-UHFFFAOYSA-N	510.341	3.317	50	50	KGGA	
CC(=NOCC(=O)NN=C1C(=O)N(CN2CCCC[C@H]2c2cccnc2)c2ccccc21)[C@@H]1OC=CS1	252679955	UCAXXJZWJQPDLQ-HFZDXXHNSA-N	520.615	3.386	50	50	KGGA	
CCc1cc(O)nc(NNC(=O)c2cnn3c2CN(C(=O)OCC2c4ccccc4-c4ccccc42)CC3)n1	1875350830	BJYRYNJWBKVZHM-UHFFFAOYSA-N	525.569	3.463	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2cc(C(=O)N/N=C/c3ccc(O)c(OCC)c3)c(C)nc2C)ccc1O	25560778	RHGPFGRRVBIZPT-RABJZLPGSA-N	519.558	3.435	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)cc1	4360094	MQKKGSRNKPRRMR-WCMJOSRZSA-N	565.579	3.219	50	50	KGGA	
COc1c(Cl)cc(Cl)cc1/C=N\NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21	102278200	GCICKJSUWWJUAF-BCHBDCPOSA-N	542.387	3.265	50	50	KGGA	
CCOc1ccc(/C(C)=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCc3ccccc32)c(OCC)c1	102278516	VCEBIYJOWOXVNS-RHANQZHGSA-N	545.604	3.137	50	50	KGGA	
COc1ccc(NC(=O)N(O)[C@H]2N(c3ccc(OC)c(Cl)c3)C(=O)N(CC(=O)NN)C2(C)C)cc1Cl	106690777	MSURZCVHJHBXAN-LJQANCHMSA-N	541.392	3.271	50	50	KGGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1	59603460	YWDDHNPAGMHROZ-UHFFFAOYSA-N	547.634	3.399	50	50	KGGA	
O=C(N[C@H](CSSC[C@@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1	4273476	PTRQEEVKHMDMCF-QZTJIDSGSA-N	508.574	3.127	50	50	KGGA	biogenic
O=C(N/N=C/c1cc(I)cc(I)c1O)c1cccc([N+](=O)[O-])c1	107428719	QYBRPIQMVBYUBM-REZTVBANSA-N	537.051	3.274	50	50	KGGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@@H](/C(COC(C)=O)=N/NC(N)=O)CC[C@@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349831	RRRWGGZSRUVQDB-YHMVUDMHSA-N	749.855	3.311	50	50	KGGA	
C[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	252428234	VIHPZDVLBPKPRU-SEYSKFQBSA-N	504.606	3.445	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1	102280696	IHNAZVLYOYVURB-OKCVXOCRSA-N	535.553	3.210	50	50	KGGA	
O=C(CCC(=O)N/N=C/c1cc(Br)ccc1O)N/N=C/c1cc(Br)ccc1O	2336666	WDZIBWLXCKLOOV-VGENTYGXSA-N	512.158	3.003	50	50	KGGA	
O=C(N/N=C1\C=C/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]2[C@H]3C=C[C@@H](C3)[C@@H]12)c1ccc([N+](=O)[O-])cc1	226631143	WWCCEFCAVJYMGZ-OCWMZTNXSA-N	500.471	3.383	50	50	KGGA	
CCOc1ccc(N(CC(=O)NN=C2CCN(C)CC2)S(=O)(=O)c2ccc(Br)cc2)cc1	15919458	PTWRGOVSMNDSHL-UHFFFAOYSA-N	523.453	3.241	50	50	KGGA	
COc1ccc(/C=N/NC(=O)CN2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)cc1OCc1ccccc1	101512535	HCDDAKHGYBMQAQ-RDRPBHBLSA-N	601.523	3.493	50	50	KGGA	
C/C(=N\NC(=O)c1c(-c2ccccc2)nnn1-c1nonc1N)c1ccc(OC(=O)c2ccccc2)cc1	25784104	DSZSUBNWZKILLQ-LQKURTRISA-N	508.498	3.273	50	50	KGGA	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nccs2)N1	59596601	SYHNYFJTKQCEPI-FQEVSTJZSA-N	556.651	3.090	50	50	KGGA	
COC(=O)/C(=N\NC(N)=O)[C@H](C(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)c1nc2cc(C(=O)c3ccccc3)ccc2[nH]c1=O	5398982	YUIVVRMKWDHXSF-IWFBRQRRSA-N	656.961	3.315	50	50	KGGA	
COc1cc(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc(OC)c1OC	718439	XBKOAWQHPSVRHV-DEOSSOPVSA-N	538.358	3.498	50	50	KGGA	
COc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC	150426794	UCYIUXFBHREHCA-AQYDQIPQSA-N	660.344	3.421	50	50	KGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Cn3cc(Br)c([N+](=O)[O-])n3)o2)sc2c1CCC2	2855694	IOOUDLDXJVSQJI-UHFFFAOYSA-N	569.419	3.163	50	50	KGGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c32)cc([N+](=O)[O-])c1O	36031948	GMWYSMAOKBOPTL-SFHVURJKSA-N	509.475	3.333	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2)cc1OC	2543818	ZNCHLWYZMZOTPP-CCVNUDIWSA-N	587.370	3.408	50	50	KGGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@@H]3[C@H]4[C@H]2[C@]2(CCI)[C@H]([C@H]34)[C@]12CCI	254870440	XBITYSUNEFXMDL-MGGKUBCRSA-N	587.199	3.039	50	50	KGGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210759	JIVUMZZVHKRFDH-STBIYBPSSA-N	579.407	3.230	50	50	KGGA	
CC1=C(C(=O)Nc2ccc(S(N)(=O)=O)cc2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2nccs2)N1	4654397	SYHNYFJTKQCEPI-HXUWFJFHSA-N	556.651	3.090	50	50	KGGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(Br)cc(C)cc32)c(Br)c1	15018530	AJTMIMINXXPLNT-QJOMJCCJSA-N	511.170	3.404	50	50	KGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210231	LAXAOCMRANDJSV-STBIYBPSSA-N	534.956	3.120	50	50	KGGA	
CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC(C)=O)c(OC)c2)nnc1-c1ccc(OC)cc1	6878258	HMLCDERWYIYSBS-DHRITJCHSA-N	513.576	3.159	50	50	KGGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4229928	PZZFCALMKQQXFH-AFUMVMLFSA-N	530.400	3.405	50	50	KGGA	
O=C(NNC(=O)[C@H]1[C@H](C(=O)O)[C@@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl)c1ccc2c(c1)OCO2	169620016	YMGDEUYITCOKSP-SALMVWLRSA-N	550.993	3.339	50	50	KGGA	
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	16345467	OTZHTCNLJUARQT-UHFFFAOYSA-N	500.650	3.202	50	50	KGGA	
COc1cc(/C=N/NC(N)=O)ccc1Oc1nc(Nc2ccc(C)cc2Br)nc(N2CCOCC2)n1	1196286	XOHVQKBTTPLNKP-LGJNPRDNSA-N	557.409	3.326	50	50	KGGA	
O=C(CN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)N/N=C/c1ccc(Cl)c(Cl)c1	6101651	XEDBLGKOBBSITK-FSJBWODESA-N	534.263	3.213	50	50	KGGA	
COc1cc(C=NNC(=O)CCCCCC(=O)NN=Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC	254861970	MAAVAHOGYPTIKK-UHFFFAOYSA-N	544.605	3.289	50	50	KGGA	
O[C@H]1CC[C@@H]2[C@H]1[C@H]1[C@H]3[C@@H]4[C@@H]([C@H]1I)[C@@H]1CC[C@@H](O)[C@H]1[C@@H]4[C@H](I)[C@@H]32	254877992	QTTBMGMBEGMWKJ-BRZAXFAZSA-N	526.196	3.119	50	50	KGGA	
Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N\NC(=O)C(=O)Nc3ccc(Br)cc3)o2)cc1C	97958494	GEJPTGZRRIKSBY-WKIKZPBSSA-N	540.374	3.003	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2597691	QFIKXAMEFATDAL-VULFUBBASA-N	515.975	3.305	50	50	KGGA	
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)cc(Br)c1O	19367254	JPEVWNIDCQJWEN-FSJBWODESA-N	510.230	3.185	50	50	KGGA	
COc1cc(OCc2ccc(Cl)cc2Cl)ccc1/C=N/NC(=O)c1c(CN2CCCC2)nnn1-c1nonc1N	102269163	WEFONEXFOOWXCO-XKJRVUDJSA-N	586.440	3.487	50	50	KGGA	
COc1cc(/C=c2/sc3n(c2=O)C(N)=C(C#N)[C@@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC	150426789	UCYIUXFBHREHCA-WWWZZEMYSA-N	660.344	3.421	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	2521136	VYEJWPMEOVQZPV-AFUMVMLFSA-N	546.399	3.106	50	50	KGGA	
COc1ccc(Br)cc1/C=N/NC(=O)CC(=O)N/N=C/c1cc(Br)ccc1OC	2570782	PYAGYSINRAMTDQ-CZGKVYIXSA-N	526.185	3.219	50	50	KGGA	
O=C(N[C@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1	4273474	PTRQEEVKHMDMCF-HDICACEKSA-N	508.574	3.127	50	50	KGGA	biogenic
Cc1cc(OCC(=O)NNC(=O)C2CCC(C(=O)NNC(=O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl	59630713	AOIHTRFNXXUUEQ-UHFFFAOYSA-N	565.454	3.169	50	50	KGGA	
O=C(N/N=C1/C(=O)N(CN2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c2ccccc21)c1ccc(Cl)cc1	263586254	RTBOJGDLHOQVOG-IPTICTIWSA-N	501.974	3.059	50	50	KGGA	biogenic
COc1cc(/C=N/NC(=O)c2c(C)nnn2-c2nonc2N)ccc1OCc1ccc(Cl)cc1Cl	2542039	VMOOWGFFNDZFNF-YCPBAFNGSA-N	517.333	3.199	50	50	KGGA	
Cc1cccc(NC(=O)/C(=N\NC(=O)c2ccccc2S(N)(=O)=O)[C@@H](C(=O)c2ccncc2)[C@@H]2OC(=O)c3ccccc32)c1C	102308378	RWMHDZKDGDAVDP-LXIHHJPUSA-N	625.663	3.481	50	50	KGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)[C@@H]1O[C@@H]2OC3(CCCCC3)O[C@@H]2[C@H]2OC3(CCCCC3)O[C@@H]21	252694502	LODGWRLHSKDXBY-YXPBROPJSA-N	501.536	3.290	50	50	KGGA	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	252427861	ITPAVPAATFBDRV-CODIQVEGSA-N	541.236	3.196	50	50	KGGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)S(C)(=O)=O)cc1	2907566	KMYCXUDUGFDHSQ-CVLFLDGLSA-N	526.571	3.487	50	50	KGGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2I)cc1	3613118	MRKKSNUCWIDHPF-UHFFFAOYSA-N	524.384	3.369	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(-c3ccccc3)nnn2-c2nonc2N)ccc1OC(=O)c1ccc(F)cc1	2520734	UKBWJSYZCQXBOY-FJEPWZHXSA-N	556.514	3.420	50	50	KGGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccc(C)cc3)cc2)cc1	25504683	BYJBKIROJNXIOH-WPWMEQJKSA-N	509.584	3.432	50	50	KGGA	
N#CC1=C(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)NC(=O)C[C@@H]1c1ccccc1F	59736166	GJBDFSYIQMLIAY-QGZVFWFLSA-N	565.048	3.211	50	50	KGGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)c(OC)c(OC)c4)c32)cc([N+](=O)[O-])c1O	36031952	GMWYSMAOKBOPTL-GOSISDBHSA-N	509.475	3.333	50	50	KGGA	
CSCC[C@@H]1N[C@]2(C(=O)N(CCBr)c3ccccc32)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12	252430794	KKPCCEPPJXTTQQ-ZLWLXJDCSA-N	514.445	3.154	50	50	KGGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	2542613	LQHAQRSYKZMJDZ-WYMPLXKRSA-N	533.347	3.452	50	50	KGGA	
CC[C@H](C)[C@H](NC(=O)CCCNC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)O	253387644	MKLSGYFZQOELAG-BKSZJCDPSA-N	582.691	3.030	50	50	KGGA	biogenic
CC(C)C[C@H](NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3)C(=O)N[C@@H](C(=O)O)C(C)C	229659143	JJGPCGCYAFOOBW-MVGRZEKLSA-N	596.718	3.274	50	50	KGGA	
O=C(CSCc1ccccc1Br)NNC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	2851920	FGUOMDXHPPAUCW-UHFFFAOYSA-N	567.516	3.291	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(OC)c(OC)c2)ccc1OC(=O)c1ccc(OC)cc1	4303018	PKCBBDQVHJARFE-OKCVXOCRSA-N	535.553	3.210	50	50	KGGA	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1ccc(Br)cc1	102278310	ZHODDZVHVBTQBJ-WGARJPEWSA-N	536.394	3.102	50	50	KGGA	
C[C@H]1CCCCN1Cc1c(C(=O)N/N=C\c2cc(Br)ccc2OC(=O)c2ccccc2)nnn1-c1nonc1N	102278594	PHVDMSRNEPRIRO-RNWQJLHQSA-N	608.457	3.353	50	50	KGGA	
O=C(O)[C@H](CSSC[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	43450426	UMGXLEJJKAWCHT-KBPBESRZSA-N	572.490	3.131	50	50	KGGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)c1cncc(Br)c1	1234839	ATZZKVMBOMFWKX-UHFFFAOYSA-N	502.948	3.455	50	50	KGGA	
O=C(N/N=C/c1cc(I)cc(I)c1O)c1ccccc1O	8983557	JVDRJCGBJXBRMB-REZTVBANSA-N	508.053	3.071	50	50	KGGA	
C[C@H](C(=O)Nc1cccc(Cl)c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	252428233	VIHPZDVLBPKPRU-LYZDCOGGSA-N	504.606	3.445	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2OC)cc1	25782401	FNTCEFWRKLJATL-MUFRIFMGSA-N	505.527	3.202	50	50	KGGA	
CC(C)c1ccccc1OCC(=O)NNC(=O)C1CCC(C(=O)NNC(=O)COc2ccccc2C(C)C)CC1	59630658	GPNLKJNZEFMBKT-UHFFFAOYSA-N	552.672	3.492	50	50	KGGA	
O=C(NNc1nc2ccc(Br)cc2s1)C(=O)Nc1ccc2c(c1)oc(=O)n2CC1CC1	1875352011	QBPFRBJMBLAUKE-UHFFFAOYSA-N	502.350	3.459	50	50	KGGA	
COC(=O)[C@@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@H]4CC[C@]5(C)[C@H](/C(COC(C)=O)=N/NC(N)=O)CC[C@@H]5[C@@H]4CC[C@@H]3C2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	257349829	RRRWGGZSRUVQDB-GYOIFGJWSA-N	749.855	3.311	50	50	KGGA	
Cc1cc(C)c(S(=O)(=O)O)cc1P(c1cc(S(=O)(=O)O)c(C)cc1C)c1cc(S(=O)(=O)O)c(C)cc1C	100032730	KPTZKCPDIQTVQG-UHFFFAOYSA-N	586.646	3.035	50	50	KGGA	
O=C(NNC(=O)C1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1)NC12CC3CC(CC(C3)C1)C2	59603172	QBBRNPCZOJSBIN-UHFFFAOYSA-N	539.496	3.149	50	50	KGGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1[C@H]3C4C5[C@]1(CCI)[C@]5(CCI)[C@@H]2[C@@H]43	254870482	XBITYSUNEFXMDL-XIKGLHKKSA-N	587.199	3.039	50	50	KGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1OC	4330048	UFDRMBAWQSAFRA-SCRPCDJLSA-N	517.538	3.211	50	50	KGGA	
CCOC(=O)/C(C#N)=C(\O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	245328130	RXFIZNCDBFGLRW-OEALMCRQSA-N	538.192	3.325	50	50	KGGA	
C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)C(=C(C#N)C#N)c2cc(S(=O)(=O)N4C[C@H](C)O[C@H](C)C4)ccc2-3)C[C@H](C)O1	1899772	RJTGGYOXILNZEP-LWYYNNOASA-N	582.704	3.112	50	50	KGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2[C@@H]1c1cc(Br)ccc1OC(=O)N1CCOCC1	718416	PTKRBTIZXQSKGB-GOSISDBHSA-N	523.347	3.283	50	50	KGGA	
C/C(=N/NC(=O)c1nnn(-c2nonc2N)c1CN1CCCc2ccccc21)c1cccc(Br)c1	102278408	BGCHNBCXEUBITH-WGARJPEWSA-N	536.394	3.102	50	50	KGGA	
Cc1cc(I)ccc1NCc1nnc(S[C@@H](C)C(=O)NN)n1-c1ccccc1	66324341	QQEDQYMPJLKKDZ-ZDUSSCGKSA-N	508.389	3.263	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1	2530617	WNEXBOODJJXWMN-OGLMXYFKSA-N	517.563	3.496	50	50	KGGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccccc1I	2544050	HUQZNXJFEBAIET-LSHDLFTRSA-N	530.160	3.333	50	50	KGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4261251	MWJQPXIMZPORAU-STBIYBPSSA-N	534.956	3.120	50	50	KGGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccc(C)cc1	4282676	MBAGIWBIOGVWPK-FJEPWZHXSA-N	535.553	3.129	50	50	KGGA	
O=C(NNC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OCCOCCOc2ccc(C(=O)NNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	150348240	NNLFVSKQVYBLSA-UHFFFAOYSA-N	672.607	3.127	50	50	KGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)c(OC)c3)cc2OC)cc1	4283481	KINRECUFYAGVBK-OKCVXOCRSA-N	535.553	3.210	50	50	KGGA	
COc1ccccc1[C@@H]1OC(=N)C(=N\NC(=O)c2cccc([N+](=O)[O-])c2)/C1=N/NC(=O)c1cccc([N+](=O)[O-])c1	104194826	QNENGKGCIABDFE-CWUFGWLQSA-N	545.468	3.132	50	50	KGGA	
O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N[C@H]1CCN(c2ccccn2)C1	2325874656	WBJWOZIHJQOLQG-IBGZPJMESA-N	548.547	3.124	50	50	KGGA	
COc1cc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN2CCCC[C@@H]2C)cc(OC)c1OCc1ccc(F)cc1	102279137	MGKAFPSTNVLCNT-REKXRUHJSA-N	593.620	3.106	50	50	KGGA	
O=C(N[C@@H](CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1	4273473	PTRQEEVKHMDMCF-ROUUACIJSA-N	508.574	3.127	50	50	KGGA	biogenic,in-vitro
COc1cc(Br)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(Br)cc(C)cc21	15018534	OFOYOOWKDWTANO-QJOMJCCJSA-N	511.170	3.404	50	50	KGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccncc3)c2[C@H]1c1cc(Br)ccc1OC(=O)N1CCOCC1	718417	PTKRBTIZXQSKGB-SFHVURJKSA-N	523.347	3.283	50	50	KGGA	
CCOc1ccc2nc(SCC(=O)N/N=C/c3ccc(OC)c(Cn4cnc([N+](=O)[O-])n4)c3)sc2c1	101130242	LXQYMGPCWFCQRY-YSURURNPSA-N	527.588	3.494	50	50	KGGA	
O=C(NN=C1c2nn(Cc3ccccc3)nc2C(=NNC(=O)c2cccc([N+](=O)[O-])c2)c2nn(Cc3ccccc3)nc21)c1cccc([N+](=O)[O-])c1	150488720	QIHLFIMMVPGEAD-UHFFFAOYSA-N	696.644	3.461	50	50	KGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3I)cc2OC)cc1	2542675	BKAAJELGYSADGR-CCVNUDIWSA-N	587.370	3.408	50	50	KGGA	
CCOC(=O)c1c(NC(=S)NNC(=O)[C@H](C)n2cc([N+](=O)[O-])c(OC)n2)sc2c1CCCCCC2	2855843	NTPVSCDMSSTDRN-LBPRGKRZSA-N	524.625	3.276	50	50	KGGA	
Cc1ccc(C)c(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	252427860	ITPAVPAATFBDRV-BKFPYEJXSA-N	541.236	3.196	50	50	KGGA	
C/C(=N\OCC(=O)N/N=C1/C(=O)N(CN2CCCC[C@@H]2c2cccnc2)c2ccccc21)[C@H]1OC=CS1	245247506	UCAXXJZWJQPDLQ-ADKAXNDBSA-N	520.615	3.386	50	50	KGGA	
COc1cc(/C=c2\sc3n(c2=O)C(N)=C(C#N)[C@H](c2cc(Br)c(OC)c(OC)c2)C=3C#N)cc(Br)c1OC	150385669	UCYIUXFBHREHCA-AKHMPIFJSA-N	660.344	3.421	50	50	KGGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1	4354789	CIXFIHDHXQEUTM-MUFRIFMGSA-N	505.527	3.202	50	50	KGGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(CC(=O)Nc2ccccc2)c2ccccc21	12372291	WBKPRPIVTDYQNJ-AREMUKBSSA-N	500.536	3.201	50	50	KGGA	
CC1=NN(c2ccccc2)C(=O)[C@H]1/C(=N\NC(=O)C[n+]1ccccc1)C(=O)Nc1ccccc1C(F)(F)F	102308772	BVMDQXXRJOBUOC-JOCHJYFZSA-O	523.495	3.143	50	50	KGGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)c1	718385	XAOMBNGKFMVXPZ-QHCPKHFHSA-N	508.332	3.489	50	50	KGGA	
Cc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)CNS(=O)(=O)c2ccccc2)cc1	2520236	AEUXIIIEQPUPJK-AFUMVMLFSA-N	530.400	3.405	50	50	KGGA	
CCOc1cc(/C=N/NC(=O)c2c(CN3CCCC3)nnn2-c2nonc2N)ccc1OCc1ccccc1Cl	102269053	KANXBFBQRDZASK-IPPBACCNSA-N	566.022	3.223	50	50	KGGA