smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)C(=NNc1ccc(F)cc1)c1nc(N)c(C#N)c(N)c1C#N	20219204	BILCAVWFRXMSRU-UHFFFAOYSA-N	367.344	1.508	30	30	FDEC	
Cn1c(=O)c(/C(N)=N/OC(=O)c2cccs2)cn(-c2ccccc2)c1=O	4362848	WGUDGTAMXOZZNJ-UHFFFAOYSA-N	370.390	1.075	30	30	FDEC	
C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	4216654	MAAGHJOYEMWLNT-CWNVBEKCSA-N	372.461	1.724	30	30	FDEC	biogenic,in-man
CS[C@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccc([N+](=O)[O-])cc1	254790419	KQLSOZKBZMRIHR-NSHDSACASA-N	359.385	1.659	30	30	FDEC	
CS[C@@H]1CS(=O)(=O)CC1=NOC(=O)Nc1cccc([N+](=O)[O-])c1	254400277	YUWLNBMGJJIDKW-LLVKDONJSA-N	359.385	1.659	30	30	FDEC	
CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1[C@]2(O)C=CC(=O)C=C2OC[C@]31O	1610277	PDSPTIAGLVOKKO-HOJAQTOUSA-N	354.358	1.604	30	30	FDEC	biogenic
CN(CCO)S(=O)(=O)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F	111899365	BMUYUEMLIWGNHZ-UHFFFAOYSA-N	357.194	1.666	30	30	FDEC	
CCC/C=C/C=C/C(O)=C1/C(=O)[C@@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	100044046	FQSWTHMMNDRFAI-RXGUBRPUSA-N	365.426	1.983	30	30	FDEC	biogenic
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@H]1[C@H]2O)[C@@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	257491536	NFENNPKUXFGPST-IXAFXSEXSA-N	350.455	1.038	30	30	FDEC	biogenic
Cc1ccc(N2CC(=O)N(/N=C/c3ccc4c(c3)OCO4)CC2=O)cc1	1036183	BLRYYKSBTOTATC-AWQFTUOYSA-N	351.362	1.933	30	30	FDEC	
CCCc1cnc(N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1	1033297	LNHWOBGHRLEYRR-UHFFFAOYSA-N	371.466	1.812	30	30	FDEC	
COCCN1C(C)=[N+](Cc2cnccn2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21	108646696	VJXSXWLDYKYVQD-QZTJIDSGSA-N	365.413	1.186	30	30	FDEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)CNC2Cc3ccccc3C2)cc1	4324770	NCCYSHBLYNBGHU-GOSISDBHSA-N	361.463	1.818	30	30	FDEC	
N#Cc1ccc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)cc1	1029323	QAPOPROCIGTWNK-UHFFFAOYSA-N	369.406	1.605	30	30	FDEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccccc1	3841492	WGYBDKCXZHMKMK-UHFFFAOYSA-N	374.418	1.882	30	30	FDEC	
CCCCCCCCCCCC[C@]1(O)C(=O)O[C@@H](C(=O)O)[C@@]1(O)C(=O)O	14243801	NFUSNACHMOKOQN-DOPJRALCSA-N	374.430	1.854	30	30	FDEC	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	4098163	RHVYFOFKEZHFKR-GIKWLFIVSA-N	366.410	1.231	30	30	FDEC	biogenic,in-vitro
CC#CCn1cnc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	2242135301	SZDVVNIQCKMJQU-UHFFFAOYSA-N	374.404	1.220	30	30	FDEC	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	256075624	OUCLBKPZGHAPKI-CJQVWDDKSA-N	362.422	1.958	30	30	FDEC	
CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1[C@@]2(O)C=CC(=O)C=C2OC[C@]31O	1610278	PDSPTIAGLVOKKO-RLLQIKCJSA-N	354.358	1.604	30	30	FDEC	biogenic
Cc1c(NN=C2C(=O)OC(C)(C)OC2=O)c(=O)n(-c2ccccc2)n1C	1044071	YGDZMBVHXCDGHK-UHFFFAOYSA-N	358.354	1.088	30	30	FDEC	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)C[C@H](OC(=O)C(C)C)[C@@H]12	33913402	IAKJNLGPQQXWAV-QFQWRUQKSA-N	350.411	1.673	30	30	FDEC	
CCCCCCCCCCCC[C@]1(O)C(=O)O[C@H](C(=O)O)[C@@]1(O)C(=O)O	14243803	NFUSNACHMOKOQN-JEBQAFNWSA-N	374.430	1.854	30	30	FDEC	biogenic
CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1[C@@]3(O)COC2=CC(=O)C=C[C@]21O	6257494	PDSPTIAGLVOKKO-YZGWKJHDSA-N	354.358	1.604	30	30	FDEC	biogenic
CCCCCCCCCCCC[C@]1(O)C(=O)O[C@H](C(=O)O)[C@]1(O)C(=O)O	43215184	NFUSNACHMOKOQN-BVGQSLNGSA-N	374.430	1.854	30	30	FDEC	biogenic
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@@H](O)C[C@H]2[C@@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	257491537	NFENNPKUXFGPST-WUAGTCTKSA-N	350.455	1.038	30	30	FDEC	biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	38423106	WZYJEEIAFBHYJS-SONIPUFESA-N	362.422	1.195	30	30	FDEC	biogenic,in-vitro
COc1ccc(S(=O)(=O)N(CCC#N)C[C@H]2CCCO2)cc1OC	4363872	POKGVQVQRRNUJA-CYBMUJFWSA-N	354.428	1.787	30	30	FDEC	
CN1C(=O)C[C@@H](N2CCC[C@@H](N)C2)N(Cc2cc(F)ccc2C#N)C1=O	222074316	PXRFGJXABJAVAW-CVEARBPZSA-N	359.405	1.231	30	30	FDEC	
CS(=O)(=O)N[C@H]1COC[C@H]1Oc1ccc(-c2ccc(C#N)s2)cc1	2265385398	RNXJLWYTRNCWJW-LSDHHAIUSA-N	364.448	1.982	30	30	FDEC	
COCCN1C(C)=[N+](Cc2cnccn2)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21	108646707	VJXSXWLDYKYVQD-ROUUACIJSA-N	365.413	1.186	30	30	FDEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@@H]4C[C@]2(C)[C@@]1(O)C(=O)CO	605693669	GBDXNHBVYAMODG-WKGZTPCDSA-N	372.461	1.964	30	30	FDEC	in-vitro
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)C=O	96030244	ZJGKMJHMOAPNRY-VZSWFVLHSA-N	356.418	1.972	30	30	FDEC	
C/C1=C/[C@@H]2[C@H](C/C=C(/CO)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C	642772176	XKXYJTIBKZGIPR-CJNNZEAPSA-N	350.455	1.205	30	30	FDEC	
CN(C)C=Nc1nc(N2CCN(c3ccccn3)CC2)c(C#N)cc1C#N	254395931	FZFBQTHSVSUVBM-UHFFFAOYSA-N	360.425	1.768	30	30	FDEC	
CS(=O)(=O)C/C(N)=N/OC(=O)c1ncc(C(F)(F)F)cc1Cl	4362414	KDUQWPUGOQVKAA-UHFFFAOYSA-N	359.713	1.227	30	30	FDEC	
CCCN1CCN(C[C@H]2CN(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)CC1	38796450	UCHOHCWALJZGQW-FBJMNJBLSA-N	365.390	1.370	30	30	FDEC	
CCCCCCCCCC[C@@H](C(=O)OC[C@H](O)CO)S(=O)(=O)O	100301974	ZLKSZZRGPMAHAH-KGLIPLIRSA-N	354.465	1.670	30	30	FDEC	
Cc1ccc(S(=O)(=O)OC[C@@H](O)CNC2Cc3ccccc3C2)cc1	4324771	NCCYSHBLYNBGHU-SFHVURJKSA-N	361.463	1.818	30	30	FDEC	
CC(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(Cl)cc1	4344870	AKBHYEBLWDASNL-UHFFFAOYSA-N	354.837	1.141	30	30	FDEC	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	256075626	OUCLBKPZGHAPKI-QVXJANRBSA-N	362.422	1.958	30	30	FDEC	
C[C@]12C[C@H](O)[C@@H]3[C@@H](C=CC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO	96030431	WFFSJFFZKKRVOE-CGHSHZOCSA-N	358.434	1.334	30	30	FDEC	in-vitro
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1[C@H](O)C[C@H]2[C@@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	257491538	NFENNPKUXFGPST-YFMPAGKASA-N	350.455	1.038	30	30	FDEC	biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	34769099	VITOUEAQSWAQLD-ZIFJAMSESA-N	360.406	1.213	30	30	FDEC	
N#Cc1ccc(C=C2SC(=S)N(N3C(=O)[C@H]4C[C@@H]4C3=O)C2=O)cc1	2265279782	RZUWDHRMPDLLRF-QWRGUYRKSA-N	355.400	1.679	30	30	FDEC	
CSc1nc(NC(=O)CC=NOCc2ccc([N+](=O)[O-])cc2)nn1C	254721636	RULUGDMWQDPPFC-UHFFFAOYSA-N	364.387	1.976	30	30	FDEC	
C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	104663500	NVDZRSWQWPPKAI-GNQYTXSHSA-N	350.455	1.204	30	30	FDEC	
CN1C(=O)C[C@H](N2CCC[C@@H](N)C2)N(Cc2cc(F)ccc2C#N)C1=O	222074262	PXRFGJXABJAVAW-HZPDHXFCSA-N	359.405	1.231	30	30	FDEC	
CCCCCCCCCC[C@@H](C(=O)OC[C@@H](O)CO)S(=O)(=O)O	100301977	ZLKSZZRGPMAHAH-KBPBESRZSA-N	354.465	1.670	30	30	FDEC	
N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccc(Cl)cc1	4344751	AOJLBVCPTWUHNV-UHFFFAOYSA-N	353.787	1.638	30	30	FDEC	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]1O	85926219	SDFKKMBWIQKUOQ-OJHKDIARSA-N	362.422	1.980	30	30	FDEC	
O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1ccc([N+](=O)[O-])cc1	1034205	FXIYRAKKGWYAQL-VXLYETTFSA-N	361.321	1.768	30	30	FDEC	
CCCCCCCCCCCC[C@]1(O)C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O	43215186	NFUSNACHMOKOQN-KKXDTOCCSA-N	374.430	1.854	30	30	FDEC	biogenic
Cc1ccc(S(=O)(=O)O/N=C(\N)CS(=O)(=O)c2ccccc2)cc1	4300362	OGYRHMDFUASYJM-UHFFFAOYSA-N	368.436	1.446	30	30	FDEC	
CCOP(=O)(OCC)OC(=O)/C(=N\OC(C)=O)c1csc(N)n1	21992448	GRUWCWFJSRNUOU-ZROIWOOFSA-N	365.304	1.717	30	30	FDEC	
N/C(=N\O)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1	20224020	XMBOBWUXFXXYAE-UHFFFAOYSA-N	366.347	1.917	30	30	FDEC	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	223700767	BXFQVBKJGJTIAT-JNRQGNHWSA-N	362.422	1.980	30	30	FDEC	
CCCCCCCCCC[C@H](C(=O)OC[C@H](O)CO)S(=O)(=O)O	100301975	ZLKSZZRGPMAHAH-ZIAGYGMSSA-N	354.465	1.670	30	30	FDEC	
CNC(=O)n1cc(Br)c(/C(N)=N\OCc2ccccc2)n1	4698189	RPXOXNYCLQTUKO-UHFFFAOYSA-N	352.192	1.670	30	30	FDEC	
N#Cc1cccnc1N1CCN(C(=O)c2cccc3nsnc23)CC1	20432239	NLOPAWPCKCUQHV-UHFFFAOYSA-N	350.407	1.920	30	30	FDEC	
CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(F)cc1F	13657216	CZWSVMYPLKKOOE-CNHKJKLMSA-N	353.354	1.365	30	30	FDEC	
N/C(CS(=O)(=O)Cc1ccc(F)cc1)=N\OC(=O)c1cccs1	4394450	RUMSLDGPFZBODA-UHFFFAOYSA-N	356.400	1.931	30	30	FDEC	
COC(=O)C(=NNc1ccc(C)cc1)S(=O)(=O)CC(=O)OC(C)(C)C	1082840182	FRDUMKKXXZOTBW-UHFFFAOYSA-N	370.427	1.650	30	30	FDEC	
O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CCF)ccc1-2	2265384727	PYGNRASFMJTKOX-INIZCTEOSA-N	370.380	1.582	30	30	FDEC	
O=C(CBr)Nc1ccccc1C(=O)ON1C(=O)CCC1=O	102218328	UHZKECQIJMOOKE-UHFFFAOYSA-N	355.144	1.241	30	30	FDEC	
COC(=O)c1cc(OC)c(OC)c(OC)c1NC=C(C(C)=O)C(C)=O	1042533	XNVHBKAKJZAZLA-UHFFFAOYSA-N	351.355	1.973	30	30	FDEC	
CC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C(=O)O)cc1	196310288	HMXOIDYLHTUBGQ-CQSZACIVSA-N	369.377	1.203	30	30	FDEC	
CCC/C=C/C=C/C(O)=C1/C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	100044042	FQSWTHMMNDRFAI-NYVUSSCXSA-N	365.426	1.983	30	30	FDEC	biogenic
CC(C)(C)OC(=O)NC1(C(=O)ON2C(=O)c3ccccc3C2=O)COC1	1772785598	ZYGBSHXSEZUBMT-UHFFFAOYSA-N	362.338	1.035	30	30	FDEC	
CC(=O)O/N=C(/N)c1cnn2c(C(F)(F)F)cc(C(F)(F)F)nc12	13658439	XIOKGSBVWWFNQN-UHFFFAOYSA-N	355.198	1.950	30	30	FDEC	
N#CCCN(C[C@@H]1CCCO1)S(=O)(=O)c1cccc2nsnc12	4363927	YHTYVTLOPLGDKN-NSHDSACASA-N	352.441	1.775	30	30	FDEC	
N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCCC3)CC2)cc1	1037006	YNVIXRGJQLIXII-UHFFFAOYSA-N	361.467	1.971	30	30	FDEC	
CS[C@H]1CS(=O)(=O)CC1=NOC(=O)Nc1cccc([N+](=O)[O-])c1	254400278	YUWLNBMGJJIDKW-NSHDSACASA-N	359.385	1.659	30	30	FDEC	
CNC(=S)N/N=C/c1c(C(=O)OC)cnn1-c1ccc(Cl)cc1	1031841	WGQZMIDXIJRQIG-CAOOACKPSA-N	351.819	1.740	30	30	FDEC	
C/C(O)=N/S(=O)(=O)c1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1	5179118	RAMPGXSXWLFXFU-UHFFFAOYSA-N	369.424	1.349	30	30	FDEC	in-man
Cc1noc(C)c1C(=O)O/N=C(\N)COc1ccc(-c2nnco2)cc1	4390322	HRFYJDPSNOXPNW-UHFFFAOYSA-N	357.326	1.849	30	30	FDEC	
CC1(C)C=Cc2cc3c(cc2O1)O[C@@H]1[C@@]2(O)C=CC(=O)C=C2OC[C@@]31O	105464126	PDSPTIAGLVOKKO-MISYRCLQSA-N	354.358	1.604	30	30	FDEC	biogenic
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)/C(C)=C/C)[C@@H]12	256075627	OUCLBKPZGHAPKI-YLNVDRSMSA-N	362.422	1.958	30	30	FDEC	
COC1=CC(=O)C([C@H]2CC(=O)c3c(O)c(C)c(OC)c(C)c3O2)=CC1=O	59778119	LPKKAPFKDKLNMV-CQSZACIVSA-N	358.346	1.960	30	30	FDEC	biogenic
Cn1c(=O)c2c(N=[N+]=[N-])c([N+](=O)[O-])c(=O)n(-c3ccccc3)c2n(C)c1=O	33377142	CZCZOWCWFIGZSW-UHFFFAOYSA-N	369.297	1.238	30	30	FDEC	
COC(CNc1ccc([N+](=O)[O-])c(NCC(OC)OC)c1C#N)OC	4306698	PHVZXWYTAVRWMT-UHFFFAOYSA-N	354.363	1.528	30	30	FDEC	
COC1=CC(=CNNC=C2C=C(OC)C(=O)C(OC)=C2)C=C(OC)C1=O	100396357	MYNVJNZGTAVRJD-UHFFFAOYSA-N	360.366	1.135	30	30	FDEC	
O=S(=O)(O)c1cccc(/C(=N/Nc2ncccn2)c2ccccn2)c1	207573311	HLEOJJIZNWOABU-HKWRFOASSA-N	355.379	1.983	30	30	FDEC	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	49034021	WZYJEEIAFBHYJS-YXZSDFPZSA-N	362.422	1.195	30	30	FDEC	biogenic,in-vitro
COC(=O)c1sccc1N/N=C(\C#N)S(=O)(=O)c1ccccn1	6500263	CFOXUSYARZUMIM-GZTJUZNOSA-N	350.381	1.653	30	30	FDEC	
CCCCCCCCCC[C@H](C(=O)OC[C@@H](O)CO)S(=O)(=O)O	100301978	ZLKSZZRGPMAHAH-UONOGXRCSA-N	354.465	1.670	30	30	FDEC	
N/C(CS(=O)(=O)Cc1ccco1)=N\OC(=O)c1ccc(Cl)cc1	4349380	QUIVIFWXRZBHNU-UHFFFAOYSA-N	356.787	1.977	30	30	FDEC	
CS[C@@H]1CS(=O)(=O)CC1=NOC(=O)Nc1ccc([N+](=O)[O-])cc1	254790416	KQLSOZKBZMRIHR-LLVKDONJSA-N	359.385	1.659	30	30	FDEC	
CC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C#N)cc1	142176190	UVPVNUCUDNANGZ-HNNXBMFYSA-N	350.378	1.376	30	30	FDEC	
COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OCCN1CCOCC1	196315700	AKWVETXQYCEUAF-UHFFFAOYSA-N	363.263	1.705	30	30	FDEC	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)[C@@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	257491539	NFENNPKUXFGPST-ZAWKRMIDSA-N	350.455	1.038	30	30	FDEC	biogenic
NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCCC3)cc12	14960716	LHTGLTHSUUMJCE-UHFFFAOYSA-N	353.835	1.578	30	30	FDEC	
COCCN1C(C)=[N+](Cc2cnccn2)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21	108646706	VJXSXWLDYKYVQD-ZWKOTPCHSA-N	365.413	1.186	30	30	FDEC	
COc1ccc(S(=O)(=O)N(CCC#N)C[C@@H]2CCCO2)cc1OC	4363867	POKGVQVQRRNUJA-ZDUSSCGKSA-N	354.428	1.787	30	30	FDEC	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@]1(CO)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	1857523936	WHSUEVLJUHPROF-DHJUFUDRSA-N	350.455	1.039	30	30	FDEC	
C/C1=C/[C@@H]2[C@H](C/C=C(/CO)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@@]3(O)C1=O)C2(C)C	642772178	XKXYJTIBKZGIPR-RFQBMERWSA-N	350.455	1.205	30	30	FDEC	
CN1C(/C(O)=N\c2ncc(CO)s2)=C(O)c2ccccc2S1(=O)=O	95892888	LOOSAJMIEADILV-UHFFFAOYSA-N	367.408	1.784	30	30	FDEC	world
C=CCOC(=O)CC(CC(=O)OCC=C)(OC(C)=O)C(=O)OCC=C	142116827	CHNHTNNNKPKJOL-UHFFFAOYSA-N	354.355	1.256	30	30	FDEC	
CCCCCCCCCCCC(=O)NCCNCCNCCNCCN	111489992	BYPXXACLPKXOFX-UHFFFAOYSA-N	371.614	1.751	30	30	FDEC	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)/C(C)=C/C)[C@H]12	256075625	OUCLBKPZGHAPKI-HUJQSPMASA-N	362.422	1.958	30	30	FDEC	
C=CCn1c(Sc2ncc(Br)cc2[N+](=O)[O-])n[nH]c1=O	4366153	ZLXDTJLVDHSUAB-UHFFFAOYSA-N	358.177	1.974	30	30	FDEC	
N#Cc1ccc(C=C2SC(=S)N(N3C(=O)[C@@H]4C[C@H]4C3=O)C2=O)cc1	2265279780	RZUWDHRMPDLLRF-GHMZBOCLSA-N	355.400	1.679	30	30	FDEC	
N#Cc1ccc(C=C2SC(=S)N(N3C(=O)[C@H]4C[C@H]4C3=O)C2=O)cc1	2265279781	RZUWDHRMPDLLRF-PHIMTYICSA-N	355.400	1.679	30	30	FDEC	
CCO/C(O)=N/S(=O)(=O)c1cnccc1Nc1cccc(CO)c1	65743380	GGJBUCBJVLHVQG-UHFFFAOYSA-N	351.384	1.957	30	30	FDEC	in-vitro
C=C1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	4214177	WSVOMANDJDYYEY-CWNVBEKCSA-N	372.461	1.724	30	30	FDEC	biogenic,in-man
C/C1=C/[C@@H]2[C@H](C/C=C(/CO)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@]3(O)C1=O)C2(C)C	642772179	XKXYJTIBKZGIPR-ZAHFDFTKSA-N	350.455	1.205	30	30	FDEC	
COc1cc(C(=O)O/N=C(\N)c2ccc3c(c2)OCO3)cc(OC)c1OC	4322427	OKZKZWRHDZKJKG-UHFFFAOYSA-N	374.349	1.918	30	30	FDEC	
N#CCCN(C[C@H]1CCCO1)S(=O)(=O)c1cccc2nsnc12	4363932	YHTYVTLOPLGDKN-LLVKDONJSA-N	352.441	1.775	30	30	FDEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	6067539	BSVNAPJPBOKGSU-JJKSKHOQSA-N	362.466	1.638	30	30	FDEC	
CC(=O)Nc1ccc(S(=O)(=O)/N=C/NNc2nc(C)c(C)o2)cc1	38801671	GVUJSMPEINYUNP-UHFFFAOYSA-N	351.388	1.584	30	30	FDEC	
CCCN1CCN(C[C@@H]2CN(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)O2)CC1	38796448	UCHOHCWALJZGQW-NGWPFTMJSA-N	365.390	1.370	30	30	FDEC	
COC(=O)c1sccc1-n1cc(C#N)c(=O)n(Cc2ccccc2)c1=O	1039388	VLGITIHFIMGDJJ-UHFFFAOYSA-N	367.386	1.767	30	30	FDEC	
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccnc2c(N)cccc12	2265385277	AGPXAOZLAPKAOU-JTQLQIEISA-N	359.336	1.307	30	30	FDEC	
COC1=CC(=O)C([C@@H]2CC(=O)c3c(O)c(C)c(OC)c(C)c3O2)=CC1=O	59778112	LPKKAPFKDKLNMV-AWEZNQCLSA-N	358.346	1.960	30	30	FDEC	biogenic
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cccc(S(N)(=O)=O)c2)cc1	4325117	MRLDKUSYTMXCCF-UHFFFAOYSA-N	369.424	1.357	30	30	FDEC	
CC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(C#N)cc1	142176390	UVPVNUCUDNANGZ-OAHLLOKOSA-N	350.378	1.376	30	30	FDEC	
COc1nc(C)nc(N/C=C2\C(=O)c3ccccc3N(C)S2(=O)=O)n1	3082998	DRVXUKYMTIQEKD-XYOKQWHBSA-N	361.383	1.104	30	30	FDEC	
COc1cc(/C=N/NC(=S)NC[C@H]2CCCO2)cc(OC)c1OC	13658766	JMIKETZXJPBZNZ-KBSHCFNASA-N	353.444	1.689	30	30	FDEC	
N/C(CS(=O)(=O)c1ccccn1)=N\OC(=O)c1ccccc1Cl	4344753	YXVTVIXYGSZUGU-UHFFFAOYSA-N	353.787	1.638	30	30	FDEC	
CC(C)(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(F)cc1F	4363697	HQRFLIQMSCYBLG-UHFFFAOYSA-N	370.399	1.156	30	30	FDEC	
COCCN1C(C)=[N+](Cc2cnccn2)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21	108646700	VJXSXWLDYKYVQD-MSOLQXFVSA-N	365.413	1.186	30	30	FDEC	
CCN(CC(N)=O)c1ccc(/N=C2\C=C(C)C(=O)C=C2NC(N)=O)cc1	111884286	PMHOFGLSMYOLRF-KGENOOAVSA-N	355.398	1.152	30	30	FDEC	
CC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(C(=O)O)cc1	196310280	HMXOIDYLHTUBGQ-AWEZNQCLSA-N	369.377	1.203	30	30	FDEC	
COc1cc(/C=N/NC(=S)N/N=C/c2ccc(O)c(OC)c2)ccc1O	1024582	VIQMZJGHVYZPHH-VNIJRHKQSA-N	374.422	1.947	30	30	FDEC	
C/C1=C/[C@@H]2[C@H](C/C=C(/CO)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	642772177	XKXYJTIBKZGIPR-PDLRHHPKSA-N	350.455	1.205	30	30	FDEC	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	100899480	VWJYWGYJIDQUEG-DKDOXNMLSA-N	362.422	1.984	30	30	FDEC	biogenic,in-vitro
CC1(C)OB(c2cc(Br)cc(S(N)(=O)=O)c2)OC1(C)C	694942338	VAVKBZXYJSPRNE-UHFFFAOYSA-N	362.054	1.396	30	30	FDEC	
CN(C)CCN(C)S(=O)(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1	201936083	NHBQGFRPDUUHKS-UHFFFAOYSA-N	368.308	1.168	30	30	FDEC	
Cn1c(=O)c(/C(N)=N/OC(=O)c2ccccc2)cn(-c2ccccc2)c1=O	13658650	ZJPDKPZNTSCQPB-UHFFFAOYSA-N	364.361	1.014	30	30	FDEC	
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)C=CC3=O	4098645	MTOHOIPTYJIUCH-KPOBHBOGSA-N	350.326	1.749	30	30	FDEC	biogenic,in-vitro
Cc1ccc(S(=O)(=O)NN=Cc2ccc(S(C)(=O)=O)cc2)cc1	918153391	DMMBNYWUQYVVIG-UHFFFAOYSA-N	352.437	1.711	30	30	FDEC