MonarchInit/C3PO huggingface dataset:
Compound: Berkazaphilone A
SMILES: O1C[C@@]2([C@@H](O)[C@@H](C(=O)C=C2C=C1/C=C/C)C)[H]
Compound: 3-cyano-2-pyridone
SMILES: O=C1NC=CC=C1C#N
Compound: Phormidinine A
SMILES: O[C@@H](CCC/C=C/C=C/CCCC=1N=CC=CC1)C
Compound: Bis-(2-decyloxy-ethyl)-amine
SMILES: O(CCCCCCCCCC)CCNCCOCCCCCCCCCC
Compound: Awajanomycin
SMILES: O1[C@]2([C@H]([C@](O)(C(=O)N[C@@H]2C)C1=O)/C=C/C(O)CCCCCCC)[H]
Compound: 4-tert-Butylcyclohexyl acetate
SMILES: O(C1CCC(C(C)(C)C)CC1)C(=O)C
Compound: 6-(3,4,5-Trimethoxystyryl)-2,3,4,5-tetrahydropyridazin-3-one
SMILES: O(C1=CC(C=CC2=NNC(=O)CC2)=CC(OC)=C1OC)C
Compound: 2-(4,6,7-Trimethyl-2-quinazolinyl)guanidine
SMILES: N1=C2C(C=C(C(=C2)C)C)=C(N=C1N=C(N)N)C
Compound: Dimethylaminopropyl Methacrylamide
SMILES: O=C(NCCCN(C)C)C(C)=C
Compound: Rhodopeptin C1
SMILES: O=C1NC(CCCCCCC(CC)C)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H]1C(C)C)CCCN
Compound: Ansalactam C
SMILES: O[C@@]12[C@@]([C@@]3([C@@](NC(=O)[C@@H]3CC(C)C)(C1)C(=O)C4=C2C=C(O)C(=C4)C)[H])(C)C(=O)/C(/C)=C/[C@H](C)/C=C(/C)\C=C(/C)\C(O)=O
Compound: N,N,N-Trimethyl-(2-(2,6-xylyloxy)ethyl)ammonium
SMILES: O(CC[N+](C)(C)C)C1=C(C=CC=C1C)C
Compound: 1,2,2,6,6-Pentamethyl-4-piperidinyl acrylate
SMILES: O(C1CC(N(C(C1)(C)C)C)(C)C)C(=O)C=C
Compound: 3-(3'-hydroxydecanoyloxy)tetradenenoic acid
SMILES: O(C(CCCCCCCCCCC)CC(O)=O)C(=O)CC(O)CCCCCCC
Compound: 3,6,9,12,15-Pentaoxatetracosan-1-ol
SMILES: O(CCCCCCCCC)CCOCCOCCOCCOCCO
Compound: (132S, 17S, 18S)-132-hydroxy-20-chloro-ethylpheophorbide a
SMILES: O[C@]1(C2=C3NC([C@H]([C@@H]3CCC(OCC)=O)C)=CC4=NC(C(=C4C)C=C)=CC5=NC(=CC=6N=C2C(=C1O)C6C)C(=C5C)CC)C(OC)=O
Compound: Rhabdopeptide K
SMILES: O=C(N([C@@H](C(C)C)C(=O)NCCC1=CC=CC=C1)C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C)C(C)C
Compound: Thailanstatin A
SMILES: O1[C@@]2([C@H](O)[C@H](O[C@@H](C2)CC(O)=O)/C=C/C(=C/C[C@@H]3O[C@@H]([C@H](NC(=O)/C=C\[C@@H](OC(=O)C)C)C[C@@H]3C)C)/C)C1
Compound: Bionectriol D
SMILES: O([C@H]([C@H](C[C@H](C[C@H](CC)C)C)C)[C@H](/C=C(/[C@@H](O)[C@H](/C=C(/[C@@H](O)[C@H](/C=C(/[C@@H](O)[C@@H](C)C(O)=O)\C)C)\C)C)\C)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO
Compound: (5Z,8Z,11Z,14Z)-N-(2-Hydroxyethyl)-N-propyl-5,8,11,14-icosatetraenamide
SMILES: O=C(N(CCC)CCO)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: Berkeleyamide B
SMILES: O1C(C(OC(=O)C)C2=CC=CC=C2)=CC(=O)C(C(=O)NC(=O)CC(C)C)=C1
Compound: Pitipeptolide B
SMILES: O1[C@](C(=O)N2[C@@](CCC2)(C(=O)N[C@@]([C@H](CC)C)(C(=O)NCC(O[C@H](C(C(=O)N[C@@H](C(C)C)C(=O)N([C@H](C1=O)CC3=CC=CC=C3)C)(C)C)CCCC=C)=O)[H])[H])([C@H](CC)C)[H]
Compound: N-Heptylbicyclo[2.2.1]heptane-2-carboxamide
SMILES: O=C(NCCCCCCC)C1C2CC(C1)CC2
Compound: ABEI
SMILES: O=C1NNC(=O)C2=C1C=C(N(CCCCN)CC)C=C2
Compound: {4-[(Vinyloxy)methyl]cyclohexyl}methanol
SMILES: O(CC1CCC(CC1)CO)C=C
Compound: 2-Methyl-2-propanyl (4-hydroxy-2-octanyl)carbamate
SMILES: OC(CC(NC(OC(C)(C)C)=O)C)CCCC
Compound: Antimycin B1
SMILES: O(C(C(OC(=O)[C@@H](NC(=O)C1=C(O)C(NC=O)=CC=C1)C(O)C)C)C(C)C(O)=O)C(=O)CCC(C)C
Compound: 6-Acetamidotridecane
SMILES: O=C(NC(CCCCCCC)CCCCC)C
Compound: Butyl N-acetylleucylleucinate
SMILES: O(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(C)C)CC(C)C)CCCC
Compound: 1-Decyl-3-pyrazolidinone
SMILES: O=C1NN(CCCCCCCCCC)CC1
Compound: [2,3-dihydroxy-1-(7-methoxy-2-oxochromen-6-yl)-3-methylbutyl] (Z)-2-methylbut-2-enoate
SMILES: O(C(C(O)C(O)(C)C)C1=C(OC)C=C2OC(=O)C=CC2=C1)C(=O)/C(/C)=C\C
Compound: Gelomulide N
SMILES: O1[C@]23[C@]([C@]4([C@](CC2)(C([C@@H](OC(=O)C)C[C@@H]4OC(=O)C)(C)C)[H])C)(C[C@]5(OC(=O)C(=C5[C@@]13[H])C)[H])[H]
Compound: 2-carboxy-2-amino-3-O-(13'-methyltetradecanoyl)-4-hydroxy-17-methyloctadec-5-ene-1-sulfonic acid
SMILES: S(O)(=O)(=O)CC(N)(C(OC(=O)CCCCCCCCCCCC(C)C)C(O)/C=C\CCCCCCCCCCC(C)C)C(O)=O
Compound: Butyl 4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
SMILES: O=C1C=2C(C(=C(NC2CCC1)C)C(OCCCC)=O)C3=CC(OC)=C(OCC)C=C3
Compound: N-octadecanoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)C1=O
Compound: Chaetomellic acid B
SMILES: O(C(CCCCCCCCC)CCC/C=C/C)C(=O)/C=C(/C)\C(O)=O
Compound: N-Decanoylmorpholine
SMILES: O1CCN(CC1)C(=O)CCCCCCCCC
Compound: 4-methyl-L-glutamate(1-)
SMILES: CC(C[C@H]([NH3+])C([O-])=O)C([O-])=O
Compound: Daldiniside C
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@H]1OC=2C=C3C(=C(O)C2)C(OC(=C3)C[C@@H](O)C)=O)CO
Compound: N-(2-methylpropyl)-2-methylbutenamide
SMILES: O=C(NCC(C)C)C(C)=CC
Compound: BCA 1
SMILES: OC1(C(C(C(CCCC(CO)C)C)=CC1)CC2=C(O)C(O)CCC2=O)C
Compound: 5-Methyl-3-pyrazolamine
SMILES: N1N=C(N)C=C1C
Compound: Furaquinocin J
SMILES: O1[C@@H]([C@]([C@H](O)C/C=C(\C)/C(=O)N)(C=2C1=C3C(=CC2O)C(=O)C(OC)=C(C3=O)C)C)C
Compound: 2,3,5,6-Tetrachloro-7-(chloromethyl)-1,7-bis(dichloromethyl)bicyclo[2.2.1]heptane
SMILES: ClC1C2(C(C(C1Cl)C(Cl)C2Cl)(C(Cl)Cl)CCl)C(Cl)Cl
Compound: 5-(2-Pyridinyl)-1,3-dithiane-2-thione
SMILES: S1CC(CSC1=S)C=2N=CC=CC2
Compound: 7-Butyl-8-methoxy-2-pentyl-1-azaspiro[5.5]undec-1-ene
SMILES: O(C1C(C2(N=C(CCC2)CCCCC)CCC1)CCCC)C
Compound: Dichotomocej B
SMILES: OC[C@@H](NC(=O)/C(/C)=C\C=C\C)C[C@@H](CC)C
Compound: 6-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILES: O(C1=CC=C(C=2N=C(N=C(N)C2)N)C=C1)C
Compound: 2-methyl-5-nitrobenzyl alpha-D-glucopyranoside
SMILES: O1C(C(O)C(O)C(O)C1OCC2=C(C=CC([N+]([O-])=O)=C2)C)CO
Compound: 2,3,5-Trimethylfuran
SMILES: O1C(=C(C=C1C)C)C
Compound: 1,3-Butyleneglycol dimethacrylate
SMILES: O(C(CCOC(=O)C(C)=C)C)C(=O)C(C)=C
Compound: Varioxiranediol
SMILES: O1[C@H]([C@H]1C)[C@H](O)[C@H](O)C[C@H]2OCC3=C2C=CC=C3OC
Compound: Octadecyl N-(butoxycarbonyl)alaninate
SMILES: O(CCCCCCCCCCCCCCCCCC)C(=O)[C@@H](NC(OCCCC)=O)C
Compound: N,N'-1,3-Propanediylbis(2-propylpentanamide)
SMILES: O=C(NCCCNC(=O)C(CCC)CCC)C(CCC)CCC
Compound: Malyngolide
SMILES: O1[C@](CC[C@H](C1=O)C)(CCCCCCCCC)CO
Compound: Hexahydro[1,2,4]triazino[5,6-e][1,2,4]triazine-3,6(2H,4H)-dione
SMILES: O=C1NC2NC(=O)NNC2NN1
Compound: 1,2-Divinylbenzene
SMILES: C=1(C(=CC=CC1)C=C)C=C
Compound: Termitomycamide D
SMILES: O=C(NCCCNCCC(O)=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: Nocapyrone I
SMILES: O1C(=CC=C(CCC)C1=O)/C(/C)=C/C
Compound: Tumonic acid C
SMILES: O(C(=O)[C@H]1N(CCC1)C(=O)[C@@H](C(O)/C(=C/CCCCCCC)/C)C)[C@H](C(C)C)C(O[C@@H](C)C(O)=O)=O
Compound: Streptimidone
SMILES: O[C@H](CC1CC(=O)NC(=O)C1)CC(=O)[C@@H](C)/C=C(\C)/C=C
Compound: Bjerkanderol A
SMILES: O[C@H]([C@H](O)C)C1=CC=C(OC)C=C1
Compound: ethylene glycol bis(2-aminoethyl) ether
SMILES: O(CCOCCN)CCN
Compound: Borrelidin B
SMILES: O1[C@]([C@]2([C@@H](CCC2)C(O)=O)[H])(CC=CC=C([C@H](O)[C@H](C[C@@H](C[C@@H](C[C@@H]([C@@H](O)CC1=O)C)C)C)C)CN)[H]
Compound: 1-(3-hydroxy-3-methylpent-4-en-1-yl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
SMILES: OC1(C(C2(C(C(CCC2)(C)C)CC1)C)CCC(O)(C)C=C)C
Compound: Differanisole A
SMILES: ClC=1C(CCC)=C(C(O)=C(Cl)C1OC)C(O)=O
Compound: Prolipyrone B
SMILES: O1C(/C(/C)=C/C(O)=O)=CC=C(C1=O)CO
Compound: Saccharonoic acid
SMILES: O=C(NCC(O)=O)\C=C\C(=C\[C@H](C[C@H](C/C(=C/CCC(C)C)/C)C)C)\C
Compound: 2-Methyl-4-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILES: S1C(CC(=NC=2C1=CC=CC2)C3=CC=CC=C3)C
Compound: 1-Deoxy-1-(heptylamino)hexitol
SMILES: OC(C(O)CNCCCCCCC)C(O)C(O)CO
Compound: cis-2,4,6-Trimethyl-2,4,6-triphenylcyclotrisiloxane
SMILES: [Si]1(O[Si](O[Si](O1)(C2=CC=CC=C2)C)(C3=CC=CC=C3)C)(C4=CC=CC=C4)C
Compound: DDAIP
SMILES: O(CCCCCCCCCCCC)C(=O)C(N(C)C)C
Compound: Poly THF n7
SMILES: O(CCCCOCCCCOCCCCOCCCCO)CCCCOCCCCOCCCCO
Compound: 6,6'-(1,2,3,5,8,8a-Hexahydroindolizine-6,8-diyldi-10,1-decanediyl)bis(2-methyl-3-piperidinol)
SMILES: OC1C(NC(CC1)CCCCCCCCCCC2C3N(CCC3)CC(=C2)CCCCCCCCCCC4NC(C(O)CC4)C)C
Compound: Brasilamide M
SMILES: O1[C@@]2([C@@]3([C@@]([C@@](C3)(CC2)[H])(C1=O)CC(=O)/C=C(\C)/C(=O)N)[H])CO
Compound: didecylmethylamine oxide
SMILES: [O-][N+](CCCCCCCCCC)(CCCCCCCCCC)C
Compound: Tetrahydrofurfuryl methacrylate
SMILES: O1C(CCC1)COC(=O)C(C)=C
Compound: Sclerolizine
SMILES: OC=1[C@]2(N(CCC2)C(=O)C1C(=O)CCCCC=CCCCCCCCCC)[H]
Compound: 3-hydroxyisorenieratene
SMILES: OC1=C(C(=C(C(=C1)C)/C=C/C(/C)=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(=C(C=CC2C)C)C)\C)\C)/C)C)C
Compound: 2-Carboxy-1-methylthietanium
SMILES: [S+]1(C(CC1)C(O)=O)C
Compound: ES-242-7
SMILES: O1C(C(O)C2=C(C=3C4=C(C(O)=C5C(CC(OC5)C)=C4)C(OC)=CC3OC)C6=C(C(O)=C2C1)C(OC)=CC(OC)=C6)C
Compound: Epopromycin A
SMILES: O1C(C1)(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCC(C)C)CO)CC(C)=C)CO
Compound: Skeletocutin P
SMILES: O1C(=O)C(CCCCCCCCCCCCCCCCC/C=C(/C(CC(O)=O)C(O)=O)\C(O)=O)=C(C1=O)C
Compound: 2,3-Dihydroxypropyl 2-(dimethylamino)ethyl hydrogen phosphate
SMILES: P(OCCN(C)C)(OCC(O)CO)(O)=O
Compound: 4,10-dihydroxy-10-methyl-dodecan-4-olide
SMILES: O1C(CCCCCC(O)(CC)C)CCC1=O
Compound: Namalide C
SMILES: O=C1N[C@@H](C(C)C)C(=O)N[C@@H](CCC2=CC=C(O)C=C2)C(=O)NCCCC[C@H]1NC(=O)N[C@@H]([C@@H](CC)C)C(O)=O
Compound: Mollisinol A
SMILES: O1[C@H]([C@@H]1C/C=C/CCCCC)[C@H](O)CCCCCCC(OC)=O
Compound: 4-Morpholinyl(4-pentylcyclohexyl)methanone
SMILES: O=C(N1CCOCC1)C2CCC(CC2)CCCCC
Compound: Imidazolidine-1-carboxylic acid, 2-t-butyl-5-isobutyl-3-methyl-4-oxo-, t-butyl ester
SMILES: O(C(=O)N1C(N(C(=O)C1CC(C)C)C)C(C)(C)C)C(C)(C)C
Compound: CJ-15,801
SMILES: O[C@H](C(CO)(C)C)C(=O)N/C=C/C(O)=O
Compound: Annullatin C
SMILES: O1[C@]([C@H](O)C2=C1C(=C(CCCCC)C=C2)CO)(C(O)(C)C)[H]
Compound: Pironetin
SMILES: O([C@@H]([C@H]([C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC)C)[C@H](C/C=C/C)C)C
Compound: p-Octylacetophenone
SMILES: O=C(C1=CC=C(CCCCCCCC)C=C1)C
Compound: 1-Deoxy-1-(nonylamino)pentitol
SMILES: OC(C(O)C(O)CO)CNCCCCCCCCC
Compound: Limazepine B1
SMILES: O[C@H]1NC2=C(C(=O)N3[C@]1(CC(=C3)CC)[H])C=CC(OC)=C2O
Compound: (5-hydroxy-3,8,8,15,15,18-hexamethyl-19-oxo-7,9-dioxapentacyclo[11.5.1.01,5.06,11.014,16]nonadeca-2,11-dien-4-yl) hexadecanoate
SMILES: OC12C3(C(CC4C(C4(C)C)C(C3=O)C=C5C1OC(OC5)(C)C)C)C=C(C2OC(=O)CCCCCCCCCCCCCCC)C
Compound: 8-Amino-9-benzoyl-6H-thiepino[2,3-c]chromen-6-one
SMILES: S1C2=C(C=3C(OC2=O)=CC=CC3)C=CC(=C1N)C(=O)C4=CC=CC=C4
Compound: (E)-Azobis(isobutyronitrile)
SMILES: N(=N/C(C)(C)C#N)\C(C)(C)C#N
Compound: Fusarpyrone B
SMILES: O1C(=CC=C(CO)C1=O)C(=O)C
Compound: Threo-L-3-[(2,4-dihydroxy-6-methylbenzoyl)oxy]-2-hydroxybutanoic acid
SMILES: O([C@@H]([C@H](O)C(O)=O)C)C(=O)C=1C(=CC(O)=CC1O)C
Compound: Acremolide A
SMILES: O1C(C(CCCCC(O)C)C)CC(O)C(C(=O)N[C@@H](C(=O)N2[C@@](CCC2)(C1=O)[H])CC3=CC=CC=C3)C
Compound: Fuligopyrone
SMILES: O1C(CCNC(=O)/C=C/C=C/C2=CC=C(O)C=C2)=CC(O)=CC1=O
Compound: Ficiolide D
SMILES: O1[C@@H](CC[C@@H](O)C=CC(O[C@@H](CCC(=O)C(O)CC1=O)C)=O)C
Compound: 10-Ethoxycarbonyldecanyl sulfide
SMILES: S(CCCCCCCCCCC(OCC)=O)CCCCCCCCCCC(OCC)=O
Compound: N-Cyclohexylacetamide
SMILES: O=C(NC1CCCCC1)C
Compound: (11)-Cytochalasa-6(12),13-diene-1,21-dione-7,9-dihydroxy-16,18-dimethyl-lO-phenyl-(7S*,13E,16S*,18R*,19R*)
SMILES: O[C@@H]1[C@@]2([C@@]3([C@@]([C@H](NC3=O)CC4=CC=CC=C4)([C@H](C1=C)C)[H])C(=O)C[C@H](O)[C@H](C[C@@H](CC=C2)C)C)[H]
Compound: 1H-indole-3-carboxylic acid, 1-(2,3-dihydroxy-1,1-dimethylpropyl) methyl ester
SMILES: O[C@@H](C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)(C)C)CO
Compound: Hydroxy-fumonisin C1
SMILES: O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C(O)[C@H](O)CN)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: (2E)-2-(hydroxymethyl)-3-[3-oxo-5-(propan-2-yl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4-yl]prop-2-enoic acid
SMILES: O1CC=2CCC(C(C2C1=O)/C=C(\CO)/C(O)=O)C(C)C
Compound: 2-({2,2-Bis[(2-oxiranylmethoxy)methyl]butoxy}methyl)oxirane
SMILES: O(CC(COCC1OC1)(COCC2OC2)CC)CC3OC3
Compound: 1-Oxa-4,7,10-trithiacyclododecane
SMILES: S1CCSCCOCCSCC1
Compound: Aculin B
SMILES: O([C@@H]1[C@]2(C(C(=CC2=O)CC)CC=C(C1)C)C)C(=O)C3N(CCC3)C(=O)CC4COC(O)CC4=O
Compound: N,N-Dihexylnicotinamide
SMILES: O=C(N(CCCCCC)CCCCCC)C=1C=CC=NC1
Compound: N-(2-Amino-2-oxoethyl)tetradecanamide
SMILES: O=C(NCC(=O)N)CCCCCCCCCCCCC
Compound: 3,4-DMMC
SMILES: O=C(C(NC)C)C1=CC(=C(C=C1)C)C
Compound: 11-hydroxy-N-desmethyl 12-keto pretubulysin D
SMILES: S1C(=NC(C(=O)N[C@H](C[C@H](C)C(O)=O)CC2=CC=CC=C2)=C1)C(O)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3N(CCCC3)C)[C@H](CC)C)C(C)C
Compound: 5-Benzyl-2,3-bis(4-methoxyphenyl)-1,4-dimethylpiperazine
SMILES: O(C1=CC=C(C2N(C(CN(C2C3=CC=C(OC)C=C3)C)CC4=CC=CC=C4)C)C=C1)C
Compound: (4S)-3-{(2S)-2-Azido-8-[(2R,5S)-3,6-diethoxy-5-isopropyl-2,5-dihydro-2-pyrazinyl]octanoyl}-4-isopropyl-1,3-oxazolidin-2-one
SMILES: O1C[C@@H](N(C(=O)[C@@H](N=[N+]=[N-])CCCCCC[C@H]2N=C(OCC)[C@@H](N=C2OCC)C(C)C)C1=O)C(C)C
Compound: Coniothyrinone B
SMILES: O[C@@H]1[C@@]2([C@](CC[C@H](O)C2)(C(=O)C3=C1C=C(C=C3O)C)[H])[H]
Compound: 3-hydroxy-N-(1-hydroxy-3-methylpentan-2-yl)-5-oxohexanamide
SMILES: OCC(NC(=O)CC(O)CC(=O)C)C(CC)C
Compound: Hydroxymethyldecylparaben
SMILES: OC(CCCCCC(C)C)CCOC(=O)C1=CC=C(O)C=C1
Compound: Peniginseng B
SMILES: O=C(NCCC(O)=O)C1=CC(O)=C(O)C=C1
Compound: 15-Hydroxy-5'-O-methylmelledonal
SMILES: O[C@@]12[C@@]([C@@]3([C@@](O)(C[C@]([C@@H]3O)(CO)C)C=C1C=O)[H])(C[C@H]2OC(=O)C=4C(=CC(OC)=CC4O)C)C
Compound: AAL Toxin Te1
SMILES: O(C(CC(CCCCCCCCC(O)CNC(=O)C)C)C(O)C(CC)C)C(=O)CC(CC(O)=O)C(O)=O
Compound: (4E,6Z)-N-(5-ethyl-5-methyl-2-oxofuran-3-yl)-3-hydroxy-8-(3-nonyloxiran-2-yl)octa-4,6-dienamide
SMILES: O1C(C1C\C=C/C=C/C(O)CC(=O)NC2=CC(OC2=O)(CC)C)CCCCCCCCC
Compound: Me lucidenate N
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](CCC(OC)=O)C)[H])(CC(=O)C2[C@@]4([C@](C([C@@H](O)CC4)(C)C)(C1)[H])C)C)C
Compound: 4-(3-methoxyphenyl)-4-methyl-2,6-dioxopiperidine-3,5-dicarbonitrile
SMILES: O=C1NC(=O)C(C(C1C#N)(C2=CC(OC)=CC=C2)C)C#N
Compound: 7-Isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
SMILES: C12(C(C(CCC1)C)CCC3=C2C=CC(=C3)C(C)C)C
Compound: Dodecanenitrile
SMILES: N#CCCCCCCCCCCC
Compound: NF00659B2
SMILES: O1C2C(C3C(CC2)(C(C(CC3)=C)CC4=C(O)C(=C(OC4=O)C)C)C)(CCC(OC(=O)/C=C/C=C/C=C/C(CC)C)C1(C)C)C
Compound: N-Cyclohexylidene-2-methyl-2-propanesulfinamide
SMILES: S(=O)(N=C1CCCCC1)C(C)(C)C
Compound: Platensimycin A11
SMILES: O[C@]1([C@@]2(CC3[C@](C1)(CC2)C=CC(=O)[C@]3(CCC(=O)NC=4C(O)=C(C=CC4O)C(O)=O)C)[H])CO
Compound: 2-Amino-3-Cyano-4-Methyl-5-Carbmethoxy Thiophene
SMILES: S1C(=C(C(=C1N)C#N)C)C(OC)=O
Compound: TCMDC-138263
SMILES: O(C=1C=C2C3N(CC(C(C3)CC4NCCC5=C4NC6=C5C=C(O)C=C6)CC)CCC2=CC1OC)C
Compound: Tsugicoline I
SMILES: O1CC=2C=C3CC(CC3=C(C2C1=O)C)(C)C
Compound: 2-{6-Oxo-6-[4-(L-phenylalanyl)-1-piperazinyl]hexyl}guanidine
SMILES: O=C(N1CCN(CC1)C(=O)CCCCCN=C(N)N)[C@@H](N)CC2=CC=CC=C2
Compound: Cladosporiumin F
SMILES: OC(CC(O)C)CC(=O)C1=C(O)C(NC1=O)=C(C)C
Compound: 4-Methylaminobutanal
SMILES: CNCCCC=O
Compound: Tumonoic acid H
SMILES: O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](CCCCCCCC)C)[C@H](C(C)C)C(O[C@@H](C(C)C)C(O)=O)=O
Compound: (1R,9R)-5-Cyclohexyl-11-(propylsulfonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILES: S(=O)(=O)(N1C[C@@]2(C[C@](C1)(C=3N(C2)C(=O)C(C4CCCCC4)=CC3)[H])[H])CCC
Compound: alternariol hapten ALa
SMILES: CC1=C2C(OC(=O)C3=C(O)C=C(OCCCCC(O)=O)C=C23)=CC(O)=C1
Compound: alternariol hapten ALb
SMILES: CC1=C2C(OC(=O)C3=C(O)C=C(O)C=C23)=CC(OCCCCC(O)=O)=C1
Compound: (E)-2-ethyl-2-hexenal
SMILES: [H]C(=O)C(\CC)=C\CCC
Compound: gamma-L-glutamyl-(2S)-2-aminobutanoate
SMILES: CC[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]
Compound: (Z)-2-ethyl-2-hexenal
SMILES: [H]C(=O)C(\CC)=C/CCC
Compound: p-Hydroxydiisopropylbenzene
SMILES: OC(C1=CC=C(C(C)C)C=C1)(C)C
Compound: 21-beta-H-hopane-3-beta,22-diol
SMILES: C1[C@]2([C@](C([C@H](C1)O)(C)C)(CC[C@@]3([C@@]2(CC[C@]4([C@]3(CC[C@@]5([C@@]4(CC[C@@H]5C(C)(C)O)C)[H])C)[H])[H])C)[H])C
Compound: achilleol A
SMILES: CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(=C)CC[C@H](O)C1(C)C
Compound: 4'-(4-fluorophenyl)acetanilide
SMILES: CC(=O)NC1=CC=C(C=C1)C1=CC=C(F)C=C1
Compound: 2-carboxy-L-lyxonolactone
SMILES: O1[C@H]([C@@H](O)C(O)(C1=O)C([O-])=O)CO
Compound: (4R,5S)-2,4-dihydroxy-5-(hydroxymethyl)-3-oxooxolane-2-carboxylate
SMILES: O1[C@H]([C@@H](O)C(=O)C1(O)C([O-])=O)CO
Compound: N-2-fluorenylphthalamic acid
SMILES: OC(=O)C1=CC=CC=C1C(=O)NC1=CC=C2C(CC3=CC=CC=C23)=C1
Compound: alpha-methyl-L-histidine
SMILES: C[C@](N)(CC1=CN=CN1)C(O)=O
Compound: beta-D-Manp-(1->4)-[alpha-D-Galp-(1->6)]-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp
SMILES: [C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@@H](O[C@@H]2CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@@H](C(O[C@@H]5CO)O)O)O)O)O)O)O
Compound: alpha-D-Galp-(1->6)-beta-D-Manp-(1->4)-beta-D-Manp-(1->4)-D-Manp
SMILES: O[C@H]1[C@@H]([C@@H]([C@@H](O[C@@H]1CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@@H]([C@@H](O[C@@H]3CO)O[C@H]4[C@@H]([C@@H](C(O[C@@H]4CO)O)O)O)O)O)O)O
Compound: chlorophyll a'
SMILES: C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)CC)=C(C2C)C=C
Compound: divinylchlorophyll a'
SMILES: C1=2N3C(C=C4[N+]5=C(C=C6N7C8=C(C9=[N+](C(=C1)[C@H]([C@@H]9CCC(OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)=O)C)[Mg-2]735)[C@@H](C(C8=C6C)=O)C(=O)OC)C(=C4C)C=C)=C(C2C)C=C
Compound: S-(1-ethyl-2,5-dioxo-3-pyrrolidinyl)-L-cysteine
SMILES: CCN1C(=O)CC(SC[C@H](N)C(O)=O)C1=O
Compound: 3-chloro-L-tyrosine zwitterion
SMILES: [NH3+][C@@H](CC1=CC=C(O)C(Cl)=C1)C([O-])=O
Compound: 3-bromo-L-tyrosine zwitterion
SMILES: BrC1=CC(C[C@@H](C([O-])=O)[NH3+])=CC=C1O
Compound: 3-Hydroxy 4-Methoxy Cinnamic acid
SMILES: O(C1=C(O)C=C(C=C1)C=CC(O)=O)C
Compound: Betaine Aldehyde Chloride
SMILES: [Cl-].O=CC[N+](C)(C)C
Compound: Pyridoxine dihydrochloride
SMILES: Cl.Cl.OC1=C(C(CO)=CN=C1C)CO
Compound: Quercitrin Hydrate
SMILES: O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)C.O
Compound: 3, 4 Dihydroxy phenyl alanine
SMILES: OC(=O)[C@@H](NC1=CC(O)=C(O)C=C1)C
Compound: Beta NADP
SMILES: P(O[C@H]1C(O)[C@H](O[C@H]1N2C3=NC=NC(N)=C3N=C2)COP(OP(OC[C@H]4O[C@@H]([N+]=5C=C(C=CC5)C(=O)N)[C@@H](O)C4O)([O-])=O)(O)=O)(O)(O)=O
Compound: Raffinose Pentahydrate
SMILES: O([C@@]1(O[C@@H]([C@@H](O)[C@@H]1O)CO)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO.O.O.O.O.O
Compound: Sodium-3-methyl-2-oxobutyrate
SMILES: [Na+].O=C(C(C)C)C([O-])=O
Compound: Alpha-lactose monohydrate
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO.O
Compound: 1-Methylguanidine hydrochloride
SMILES: Cl.N(=C(N)N)C
Compound: Ribulose 1,5 bisphosphate
SMILES: P(OCC(O)C(O)C(=O)COP(O)(O)=O)(O)(O)=O
Compound: Methyl indole acetate
SMILES: OC(=O)C.N1C=2C(C=C1C)=CC=CC2
Compound: MeJA
SMILES: O=C1C(C(CC1)CC(OC)=O)C/C=C\CC
Compound: Gentisic acid sodium
SMILES: [Na+].OC1=C(C=C(O)C=C1)C([O-])=O
Compound: 2''-O-beta-L-Galactopyranosylorientin
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4)[H])CO)[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)CO
Compound: Vaccarin
SMILES: O1[C@]([C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1CO)(C3=C(O)C4=C(OC(=CC4=O)C5=CC=C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C=C5)C=C3O)[H]
Compound: 4'-O-Glucosylvitexin
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[H]
Compound: Vitexin rhamnoside
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C)C=C4)[H]
Compound: Scutellarin methyl ester
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)C(OC)=O
Compound: 16,17-dihydroxykauran-18-oic acid
SMILES: OC1(C2CC3(C(C4(C(CC3)C(CCC4)(C)C(O)=O)C)CC2)C1)CO
Compound: (+/-)9(10)-epome
SMILES: O1[C@H]([C@H]1C/C=C\CCCCC)CCCCCCCC(O)=O
Compound: Oleic acid alkyne
SMILES: OC(=O)CCCCCCC/C=C\CCCCCCC#C
Compound: 4-{[(3s,4r,5s)-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanyl]methyl}-2-methoxyphenyl beta-d-glucopyranoside
SMILES: O1[C@@H]([C@H]([C@](O)(C1)CC2=CC(OC)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)CO)C4=CC(OC)=C(O)C=C4
Compound: 3-[2-(beta-d-glucopyranosyloxy)-4-methoxyphenyl]propanoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)=O)C=CC(OC)=C2)CO
Compound: (3r,5r)-1,3,5-trihydroxy-4-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]oxy}cyclohexanecarboxylic acid
SMILES: O(C1[C@H](O)CC(O)(C[C@H]1O)C(O)=O)C(=O)/C=C/C2=CC(OC)=C(O)C=C2
Compound: Sibiricose A5
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](OC(=O)/C=C/C3=CC(OC)=C(O)C=C3)[C@H](O)[C@H]1CO)CO
Compound: Lariciresinol 4-o-glucoside
SMILES: O1C(C(C(C1)CC2=CC(OC)=C(O)C=C2)CO)C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3
Compound: 6-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]-1-o-(3,4,5-trihydroxybenzoyl)hexopyranose
SMILES: O1C(C(O)C(O)C(O)C1OC(=O)C2=CC(O)=C(O)C(O)=C2)COC(=O)/C=C/C3=CC=C(O)C=C3
Compound: Isorhamnetin-3-O-nehesperidine
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: 2-(hydroxymethyl)-6-[(e)-4-(1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl]oxyoxane-3,4,5-triol
SMILES: OC1(C(CC(O)CC1(O)C)(C)C)/C=C/C(OC2OC(C(O)C(O)C2O)CO)C
Compound: 2-({[2-acetyl-5-(tert-butyl)-3-thienyl]amino}carbonyl)benzoic acid
SMILES: S1C(C(C)(C)C)=CC(NC(=O)C=2C(=CC=CC2)C(O)=O)=C1C(=O)C
Compound: 4,4'-sulfonylbis[2-(prop-2-en-1-yl)phenol]
SMILES: S(=O)(=O)(C1=CC(=C(O)C=C1)CC=C)C2=CC(=C(O)C=C2)CC=C
Compound: 2-methylidene-4-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCCC(C(O)=O)=C)CO
Compound: Estriol 17-sulfate
SMILES: S(O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(O)C=C4)[H])[H])(C[C@H]1O)[H])C)(O)(=O)=O
Compound: Cp-471358
SMILES: S(=O)(=O)(N(C1(CCCC1)C(=O)NO)CCC(O)=O)C2=CC=C(OC3=CC=C(F)C=C3)C=C2
Compound: N-({(2r,4s,5r)-5-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-4-methoxybenzamide
SMILES: FC1=CC=C(C2=NN(C([C@@]3([C@@]4(C[C@@H](N(C3)CC4)CNC(=O)C5=CC=C(OC)C=C5)[H])[H])=C2)C)C=C1
Compound: 1-(4-methoxyphenyl)-3-{[(2r,4s,5s)-5-(4-thiomorpholinylmethyl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea
SMILES: S1CCN(C[C@@H]2[C@@]3(C[C@@H](N(C2)CC3)CNC(=O)NC4=CC=C(OC)C=C4)[H])CC1
Compound: Pseudolaric acid B
SMILES: O1[C@]([C@]2([C@]3(OC(=O)C)[C@](CC2)(CC=C(CC3)C(OC)=O)C1=O)[H])(C)/C=C/C=C(\C)/C(O)=O
Compound: 2-({[(2r,4s,5r)-5-{2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}carbamoyl)benzoic acid
SMILES: FC(F)(F)C1=CC=C(C=2N=C(N=C([C@@]3([C@@]4(C[C@@H]([NH+](C3)CC4)CNC(=O)C=5C(=CC=CC5)C([O-])=O)[H])[H])C2)C)C=C1
Compound: Verbascoside A
SMILES: O1[C@]2([C@@]1([C@@H](O[C@@H]3O[C@H]([C@H](OC(=O)/C=C/C4=CC=C(OC)C=C4)[C@@H](O)[C@H]3O)C)[C@]5([C@@]2([C@@H](OC=C5)O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)[H])[H])[H])CO
Compound: 2-{(2s,3r,4s,5r)-5-[(4-{[benzyl(methyl)amino]methyl}-1h-1,2,3-triazol-1-yl)methyl]-3,4-dihydroxytetrahydro-2-furanyl}-1-[4-(2-methoxyphenyl)-1-piperazinyl]ethanone
SMILES: O1[C@H]([C@H](O)[C@H](O)[C@H]1CN2N=NC(=C2)CN(CC3=CC=CC=C3)C)CC(=O)N4CCN(CC4)C=5C(OC)=CC=CC5
Compound: N-[(1s,2s,8s,8as)-8-hydroxy-7-{(2s)-1-[(2r)-2-(methoxymethyl)-1-pyrrolidinyl]-1-oxo-2-propanyl}-1,4a-dimethyldecahydro-2-naphthalenyl]-5-pyrimidinecarboxamide
SMILES: O[C@@H]1[C@@]2([C@@](CCC1[C@@H](C(=O)N3[C@H](CCC3)COC)C)(CC[C@H](NC(=O)C=4C=NC=NC4)[C@H]2C)C)[H]
Compound: (3r,4s,6r)-n-(2-methoxybenzyl)-6-{[4-(2-pyridinyl)-1h-1,2,3-triazol-1-yl]methyl}quinuclidine-3-carboxamide
SMILES: O=C(NCC=1C(OC)=CC=CC1)[C@@H]2[C@@]3(C[C@@H](N(C2)CC3)CN4N=NC(=C4)C=5N=CC=CC5)[H]
Compound: 1-(3-cyanophenyl)-3-{[(2r,4s,5r)-5-(3-cyclohexyl-1-methyl-1h-pyrazol-5-yl)-1-azabicyclo[2.2.2]oct-2-yl]methyl}urea
SMILES: O=C(NC[C@@H]1N2C[C@@]([C@](C1)(CC2)[H])(C=3N(N=C(C3)C4CCCCC4)C)[H])NC=5C=C(C=CC5)C#N
Compound: 1-[1-({(3r,4s)-3-[(5-butyl-1,2-oxazol-3-yl)methyl]-4-piperidinyl}acetyl)-4-piperidinyl]-1,3-dihydro-2h-benzimidazol-2-one
SMILES: O=C(N1CCC(N2C=3C(NC2=O)=CC=CC3)CC1)C[C@H]4[C@H](CNCC4)CC5=NOC(=C5)CCCC
Compound: (1S,2S,8xi,9beta,16alpha,17xi)-1-(beta-D-Glucopyranosyloxy)-2,16,20-trihydroxy-9,10,14-trimethyl-11,22-dioxo-4,9-cyclo-9,10-secocholest-5-en-25-yl acetate
SMILES: O[C@H]1C([C@@]2([C@](C3[C@](C4C(C([C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[C@@H](O)C4)(C)C)=CC3)(C(=O)C2)C)(C1)C)C)C(O)(C)C(=O)CCC(OC(=O)C)(C)C
Compound: (3r,4r,6r)-n-allyl-6-{[4-(3-hydroxyphenyl)-1h-1,2,3-triazol-1-yl]methyl}-n-methylquinuclidine-3-carboxamide
SMILES: O=C(N(CC=C)C)[C@@H]1[C@]2(C[C@@H](N(C1)CC2)CN3N=NC(=C3)C4=CC(O)=CC=C4)[H]
Compound: N-[2-(dimethylamino)ethyl]-2-[(1s,4s,5s)-5-isopropyl-2-methyl-4-{[(phenylcarbamoyl)amino]methyl}-2-cyclohexen-1-yl]acetamide
SMILES: O=C(NCCN(C)C)C[C@@H]1C[C@H]([C@@H](C=C1C)CNC(=O)NC2=CC=CC=C2)C(C)C
Compound: 2-[(1s,4s,5s)-5-isopropyl-4-{[(isopropylcarbamoyl)amino]methyl}-2-methyl-2-cyclohexen-1-yl]-n-methyl-n-(3-pyridinylmethyl)acetamide
SMILES: O=C(N(CC=1C=CC=NC1)C)C[C@@H]2C[C@H]([C@@H](C=C2C)CNC(=O)NC(C)C)C(C)C
Compound: O1-[4-(tert-butyl)benzoyl]-2-(4-nitrophenyl)ethanehydroximamide
SMILES: O(N=C(N)CC1=CC=C([N+]([O-])=O)C=C1)C(=O)C2=CC=C(C(C)(C)C)C=C2
Compound: 2-[(3r,4s)-3-{[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl}-4-piperidinyl]-n-(2-thienylmethyl)acetamide
SMILES: S1C(CNC(=O)C[C@H]2[C@H](CNCC2)CC3=NOC(=C3)COC)=CC=C1
Compound: 7-{[(2e)-3,7-dimethyl-2,6-octadien-1-yl]oxy}-1,3-dihydroxy-9h-xanthen-9-one
SMILES: O1C2=C(C(=O)C=3C1=CC(O)=CC3O)C=C(OC\C=C(\CCC=C(C)C)/C)C=C2
Compound: Helicid
SMILES: O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C=O)CO
Compound: 1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethan-1-one
SMILES: O=C(C=1N=NC=2N(N=C(C2)C)C1C)C
Compound: N-(2-furylmethyl)-3-[(2s,5as,8ar)-1-methyl-5-oxodecahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanamide
SMILES: O=C1NC[C@@H](N([C@]2([C@@]1(NCC2)[H])[H])C)CCC(=O)NCC=3OC=CC3
Compound: Adb-fubinaca
SMILES: FC1=CC=C(CN2N=C(C(=O)NC(C(C)(C)C)C(=O)N)C=3C2=CC=CC3)C=C1
Compound: N-{[(2r,4s,5r)-5-{2-methyl-6-[4-(trifluoromethyl)phenyl]-4-pyrimidinyl}-1-azabicyclo[2.2.2]oct-2-yl]methyl}cyclobutanecarboxamide
SMILES: FC(F)(F)C1=CC=C(C=2N=C(N=C([C@@]3([C@@]4(C[C@@H](N(C3)CC4)CNC(=O)C5CCC5)[H])[H])C2)C)C=C1
Compound: Methyl 4-{5-[(1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)methyl]-2-furyl}-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
SMILES: O1C(C2C3=C(NC(=C2C(OC)=O)C)CCCC3=O)=CC=C1CN4C(=O)C=5C(C4=O)=CC=CC5
Compound: N-(4-methoxy-1-methyl-1h-indazol-3-yl)-1-phenyl-5-propyl-1h-pyrazole-4-carboxamide
SMILES: O(C=1C2=C(N(N=C2NC(=O)C3=C(N(N=C3)C4=CC=CC=C4)CCC)C)C=CC1)C
Compound: N3-phenyl-4-hydroxy-1,5,6-trimethyl-2,2-dioxo-1,2-dihydro-26-thieno[2,3-c][1,2]thiazine-3-carboxamide
SMILES: S1(=O)(=O)N(C=2SC(=C(C2C(O)=C1C(=O)NC3=CC=CC=C3)C)C)C
Compound: Calocarpin
SMILES: O1C2C(C3=C1C=C(O)C=C3)COC4=C2C=C(C(O)=C4)CC=C(C)C
Compound: (2e)-3-[4-({2-o-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-d-glucopyranosyl}oxy)-3-methoxyphenyl]acrylic acid
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)CO)[C@@H]3OC[C@@](O)([C@H]3O)CO
Compound: Leucoside
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O
Compound: N-(4-{(2r,3r)-3-(hydroxymethyl)-4-[(1-methyl-1h-imidazol-2-yl)methyl]-5-oxo-2-morpholinyl}phenyl)-2-methylpropanamide
SMILES: O1[C@@H]([C@H](N(CC=2N(C=CN2)C)C(=O)C1)CO)C3=CC=C(NC(=O)C(C)C)C=C3
Compound: 2-[(3s)-1-(cyclohexylmethyl)-3-pyrrolidinyl]-5-fluoro-1h-benzimidazole
SMILES: FC1=CC=2NC(=NC2C=C1)[C@@]3(CN(CC4CCCCC4)CC3)[H]
Compound: N-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)nicotinamide
SMILES: FC(F)(F)C1=NC(=C(C=C1)C(=O)NC=2C(F)=CC=CC2)C
Compound: 4-methylbenzyl alcohol
SMILES: CC1=CC=C(CO)C=C1
Compound: Liguiritigenin-7-O-beta-D-apiosyl-4'-O-beta-D-glucoside
SMILES: O1[C@@H](OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[C@H](O)[C@](O)(C1)CO
Compound: Disperse red 17
SMILES: OCCN(C1=CC(=C(/N=N/C2=CC=C([N+]([O-])=O)C=C2)C=C1)C)CCO
Compound: 2-(tert-butylsulfonyl)-3-(3-methylbenzo[b]thiophen-2-yl)acrylonitrile
SMILES: S(=O)(=O)(C(C)(C)C)C(=CC=1SC=2C(C1C)=CC=CC2)C#N
Compound: Ethyl {(1s,4s,5s)-4-[(isonicotinoylamino)methyl]-5-isopropyl-2-methyl-2-cyclohexen-1-yl}acetate
SMILES: O(C(=O)C[C@@H]1C[C@H]([C@@H](C=C1C)CNC(=O)C2=CC=NC=C2)C(C)C)CC
Compound: Fr 145237
SMILES: ClC1=CC=C(C2=C(OC3=C2C=C(C=C3)C)CN(CC4=CC=CC=C4)C(=O)NC5=C(F)C=C(F)C=C5F)C=C1
Compound: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-o-(6-deoxyhexopyranosyl)-4-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]hexopyranoside
SMILES: O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C
Compound: 4-[(1s,3as,4r,6ar)-3a-hydroxy-4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1h,3h-furo[3,4-c]furan-1-yl]-2-methoxyphenyl beta-d-glucopyranoside
SMILES: O1[C@@H]([C@@]2([C@@](O)([C@H](OC2)C3=CC(OC)=C(O)C=C3)C1)[H])C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4
Compound: Azidoindolene 1
SMILES: FCCCCCN1C(O)=C(\N=N\C(=O)C2C(C2(C)C)(C)C)C=3C1=CC=CC3
Compound: Agarotetrol
SMILES: O1C=2[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C2C(=O)C=C1CCC3=CC=CC=C3
Compound: Sibiricaxanthone B
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@]1(C2=C(O)C3=C(OC4=C(C3=O)C=C(O)C=C4)C=C2O)[H])CO)[C@@H]5OC[C@@](O)([C@H]5O)CO
Compound: Apigenin 7-O-(2G-rhamnosyl)gentiobioside
SMILES: O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO)C6OC(C(O)C(O)C6O)C
Compound: Bruceine A
SMILES: O1[C@]2([C@]3([C@]4([C@@]([C@@]5([C@@](C[C@]4(OC(=O)[C@@H]3OC(=O)CC(C)C)[H])(C(=C(O)C(=O)C5)C)[H])C)([C@@H](O)[C@@H]2O)[H])C1)[H])C(OC)=O
Compound: Carboxyatractyloside
SMILES: S(O[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](O[C@H]2C[C@]3([C@]4([C@]5(C[C@@](CC4)(C([C@@H]5O)=C)[H])CC[C@@]3(C(C2)(C(O)=O)C(O)=O)[H])[H])C)O[C@@H]([C@H]1OS(O)(=O)=O)CO)(O)(=O)=O
Compound: N-[(6as,8s)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6,6a,7,8,9,10,12-octahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]nicotinamide
SMILES: O=C1NC2=C(C(=O)N3[C@]1(C[C@@H](NC(=O)C=4C=CC=NC4)CC3)[H])C=C(C=C2)C=5C(=C(C=CC5)C)C
Compound: Methyl 4-{2-cyano-2-[(4-methylphenyl)sulfonyl]vinyl}-2,5-dimethyl-1h-pyrrole-3-carboxylate
SMILES: S(=O)(=O)(C(=CC1=C(NC(=C1C(OC)=O)C)C)C#N)C2=CC=C(C=C2)C
Compound: Methyl (1s,4ar,6s,7r,7as)-1-(beta-d-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILES: O[C@@]12[C@@]([C@@](O)([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)C1)C)(C(OC=C2C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H]
Compound: 5,8-dihydroxy-4-oxo-1,2,3,4-tetrahydro-1-naphthalenyl 6-o-(3,4,5-trihydroxybenzoyl)-beta-d-glucopyranoside
SMILES: O1[C@@H](OC2CCC(=O)C=3C2=C(O)C=CC3O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: Adb-pinaca pentanoic acid metabolite
SMILES: O=C(N)C(NC(=O)C1=NN(CCCCC(O)=O)C=2C1=CC=CC2)C(C)(C)C
Compound: Cetirizine n-oxide
SMILES: ClC1=CC=C(C(N2CC[N+]([O-])(CC2)CCOCC(O)=O)C3=CC=CC=C3)C=C1
Compound: 1,4:3,6-dianhydro-2,5-dideoxy-2-{[4-(3-fluorophenyl)-2-pyrimidinyl]amino}-5-[(methoxyacetyl)amino]-l-iditol
SMILES: FC=1C=C(C2=NC(N[C@@H]3[C@]4(OC[C@H](NC(=O)COC)[C@]4(OC3)[H])[H])=NC=C2)C=CC1
Compound: (3r,4s)-4,6,8-trihydroxy-7-methoxy-3-methyl-3,4-dihydro-1h-isochromen-1-one
SMILES: O1[C@@H]([C@@H](O)C=2C(C1=O)=C(O)C(OC)=C(O)C2)C
Compound: Hemiphloin
SMILES: O1[C@]([C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)(C2=C(O)C3=C(O[C@@H](CC3=O)C4=CC=C(O)C=C4)C=C2O)[H]
Compound: Desoxyrhaponticin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC)C=C3)CO
Compound: 4-(4-chlorophenyl)-n-(2-pyridinylmethyl)cyclohexanecarboxamide
SMILES: ClC1=CC=C(C2CCC(CC2)C(=O)NCC=3N=CC=CC3)C=C1
Compound: 4-methoxybenzaldehyde n-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]hydrazone
SMILES: S1C(C(C)(C)C)=CC=2N=CN=C(N/N=C/C3=CC=C(OC)C=C3)C12
Compound: 6-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]-1-o-[(2e)-3-phenyl-2-propenoyl]-beta-d-glucopyranose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)/C=C/C2=CC=CC=C2)COC(=O)/C=C/C3=CC=C(O)C=C3
Compound: Methylophiopogonanone A
SMILES: O1C[C@@H](CC2=CC=3OCOC3C=C2)C(=O)C=4C1=C(C(O)=C(C4O)C)C
Compound: N-({(2r,4s,5r)-5-[3-(3,4-dimethoxyphenyl)-1-methyl-1h-pyrazol-5-yl]-1-azabicyclo[2.2.2]oct-2-yl}methyl)-2-ethylbutanamide
SMILES: O=C(NC[C@@H]1N2C[C@@]([C@](C1)(CC2)[H])(C=3N(N=C(C3)C4=CC(OC)=C(OC)C=C4)C)[H])C(CC)CC
Compound: 1-({(1s,4s,6s)-6-isopropyl-3-methyl-4-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-cyclohexen-1-yl}methyl)-3-(3-methoxyphenyl)urea
SMILES: O=C(N1CCN(CC1)C)C[C@@H]2C[C@H]([C@@H](C=C2C)CNC(=O)NC3=CC(OC)=CC=C3)C(C)C
Compound: nitrosocarbaryl
SMILES: CN(N=O)C(=O)OC1=CC=CC2=CC=CC=C12
Compound: patulin-4-bromothiophenol adduct
SMILES: OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(O)=O)=C/SC1=CC=C(Br)C=C1
Compound: ICR 340
SMILES: Cl.Cl.CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
Compound: ICR 340 (free base)
SMILES: CCN(CCCl)CCCNC1=C2N=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
Compound: patulin-4-bromothiophenol hapten
SMILES: OCC(SC1=CC=C(Br)C=C1)C(=O)C(\CC(=O)NCCC(O)=O)=C/SC1=CC=C(Br)C=C1
Compound: N-palmitoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCC
Compound: N-myristoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCC
Compound: N-lauroyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCC
Compound: N-decanoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCC
Compound: N-octanoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCC
Compound: N-stearoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCC
Compound: N-icosanoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCC
Compound: N-docosanoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC
Compound: N-tetracosanoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC
Compound: N-palmitoleoyl-3-ketodihydrosphingosine
SMILES: [C@@H](C(CCCCCCCCCCCCCCC)=O)(CO)NC(=O)CCCCCCC/C=C\CCCCCC
Compound: ICR 340(2+)
SMILES: CC[NH+](CCCl)CCCNC1=C2[NH+]=C(OC)C=CC2=NC2=C1C=CC(Cl)=C2
Compound: 3,5-dinitrosalicylic acid hydrazide
SMILES: NNC(=O)C1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
Compound: (2E,6E,10E)-geranylgeranial
SMILES: O=C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
Compound: FLAG peptide
SMILES: NCCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(O)=O
Compound: ribavirin carboxylate
SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC(=N1)C([O-])=O
Compound: CaMn4O5 cluster
SMILES: O1[Mn][O]23[Ca]4[O]5[Mn]6[O]4[Mn]12[O]6[Mn]35
Compound: S-[(2E,6E,10E)-geranylgeranyl]-L-cysteine zwitterion
SMILES: C(=O)([O-])[C@@H]([NH3+])CSC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
Compound: 3-hydroxyphenylacetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC(=CC=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 4-hydroxyphenylacetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC=C(C=C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: 3,4-dihydroxyphenylacetyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC4=CC(=C(C=C4)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3,5-dihydroxyphenyl)acetate
SMILES: OC1=CC(CC([O-])=O)=CC(O)=C1
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->6)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: PS(P-18:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(O-18:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PS(O-16:0/12:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PI-Cer(t18:0/20:0(2OH))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](NC(=O)C(O)CCCCCCCCCCCCCCCCCC)[C@H](O)[C@H](O)CCCCCCCCCCCCCC)(O)=O
Compound: N-methylundec-10-enamide
SMILES: O=C(NC)CCCCCCCCC=C
Compound: 2-Methyl-1,3-cyclohexadiene
SMILES: C1CC=CC(=C1)C
Compound: 1,3-Diisopropylbenzene
SMILES: C(C1=CC(C(C)C)=CC=C1)(C)C
Compound: [3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(4Z,7Z)-octadeca-4,7-dienoyl]oxypropyl] octadecanoate
SMILES: P(OCC(OC(=O)CC/C=C\C/C=C\CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 2''-O-lipoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCC[C@@H]2CCSS2)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]3[C@H]([C@H]([C@H](N4C5=NC=NC(=C5N=C4)N)O3)O)O)(=O)[O-])(=O)[O-]
Compound: 2''-O-biotinyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(CCCC[C@@H]2SC[C@]3([C@@]2(NC(N3)=O)[H])[H])=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]4[C@H]([C@H]([C@H](N5C6=NC=NC(=C6N=C5)N)O4)O)O)(=O)[O-])(=O)[O-]
Compound: Kaempferol-3-glucuronide
SMILES: O1C(OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: delphinidin-3-glucoside
SMILES: [Cl-].O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO
Compound: ferulic acid-O-glucoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)C1OC2=C(OC)C=C(C=C2)/C=C/C(O)=O)CO
Compound: cyanidin 3-glucoside
SMILES: [Cl-].O1C(C(O)C(O)C(O)C1OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO
Compound: Vitisin B
SMILES: O1[C@H]([C@@H](C=2C1=CC([C@H]3[C@@H](OC4=C3C=C(C=C4)/C=C/C5=C6[C@H]([C@@H](OC6=CC(O)=C5)C7=CC=C(O)C=C7)C8=CC(O)=CC(O)=C8)C9=CC=C(O)C=C9)=CC2O)C%10=CC(O)=CC(O)=C%10)C%11=CC=C(O)C=C%11
Compound: Vitisin A
SMILES: O1[C@@H]([C@@]2(C3=C([C@@]([C@H](C4=C2C=C(O)C=C4O)C5=CC=C(O)C=C5)(C=6C=C(C=CC6O)/C=C/C7=C8[C@@H]([C@H](OC8=CC(O)=C7)C9=CC=C(O)C=C9)C%10=CC(O)=CC(O)=C%10)[H])C=C(O)C=C13)[H])C%11=CC=C(O)C=C%11
Compound: Pinotin A
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C4C(OC2C5=CC(OC)=C(O)C(OC)=C5)=CC(=[OH+])C=C4OC(=C3)C6=CC(O)=C(O)C=C6)CO
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-GlcpNAc-(1->2)-[beta-D-GlcpNAc-(1->6)]-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)}-beta-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-{beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-GlcpNAc-(1->4)}-D-GlcpNAc
SMILES: C[C@@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: N,N-dimethylsphingosine(1+)
SMILES: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)[NH+](C)C
Compound: (E)-ethyl 3-(2-furyl)acrylate
SMILES: CCOC(=O)\C=C\C1=CC=CO1
Compound: DG(33:0)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCC)CO
Compound: PI(37:3)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(O)=O
Compound: PI(37:2)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC)(O)=O
Compound: DG(37:2)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO
Compound: DG(39:4)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Compound: DG(44:2)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)CO
Compound: PG(44:10)
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC[C@@H](O)CO)(O)=O
Compound: LPC(21:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: PG(38:7)
SMILES: P(OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 2-[[(2R)-3-docosa-3,6,9-trienoyloxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CC=CCC=CCC=CCCCCCCCCCCCC)(O)=O
Compound: PG(35:3)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: 4-Methylburimamide
SMILES: CNC(=S)NCCCCc1nc[nH]c1C
Compound: LPC(24:2)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CC=CCC=CCCCCCCCCCCCCCCCCC)(O)=O
Compound: PG(33:2)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PC(41:6)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: PE(37:4)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PG(30:0)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: PE(39:4)
SMILES: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: PE(41:6)
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OCCN)(O)=O
Compound: PE(39:5)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PE(39:7)
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCC)(OCCN)(O)=O
Compound: TG(39:1)
SMILES: O([C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)C(=O)CCCCCCCCCCC
Compound: 1-(3-aminopropyl)pyrrolinium
SMILES: NCCC[N+]1=CCCC1
Compound: PE(37:5)
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: TG(40:1)
SMILES: O([C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)C(=O)CCCCCCCCCCC
Compound: CL(70:9)
SMILES: P(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCC(O)COP(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O)(O)=O
Compound: TG(40:2)
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCC
Compound: TG(41:1)
SMILES: O([C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCC)C(=O)CCCCCCCCCCCC
Compound: TG(43:1)
SMILES: O(C(=O)CCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCC
Compound: TG(43:2)
SMILES: O([C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCCC
Compound: TG(45:2)
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
Compound: TG(46:4)
SMILES: O([C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCCCC
Compound: TG(49:4)
SMILES: O(C(=O)CCCCCCCCCCC)C[C@@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(55:0)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC)C(=O)CCCCCCCCCCCCCCCCCCCC
Compound: TG(59:1)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC
Compound: TG(59:6)
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(59:8)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCC)C[C@@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
Compound: TG(59:9)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(62:1)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC(OC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
Compound: TG(62:2)
SMILES: O(C(=O)CCCCCCCCCCCCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
Compound: TG(62:4)
SMILES: O([C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCCCCCCCC/C=C\CCCCCCCCCC
Compound: TG(63:4)
SMILES: O([C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)C(=O)CCCCCCCCC/C=C\CCCCCCCCCC
Compound: TG(63:9)
SMILES: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: TG(64:15)
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)C[C@@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: N,O-dimethylserotonin
SMILES: CNCCc1c[nH]c2ccc(OC)cc12
Compound: alpha-D-glucuronate
SMILES: O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@H]1O)O)O
Compound: L-normetanephrinium
SMILES: C1(=CC(=C(O)C=C1)OC)[C@H](C[NH3+])O
Compound: L-metanephrinium
SMILES: C1(=CC(=C(O)C=C1)OC)[C@H](C[NH2+]C)O
Compound: AZ3451
SMILES: C[C@@H](C1CCCCC1)N1C2=CC=C(C=C2N=C1C1=CC2=C(OCO2)C=C1Br)C(=O)NC1=CC=C(C=C1)C#N
Compound: PB28
SMILES: COC1=CC=CC2=C1CCCC2CCCN1CCN(CC1)C1CCCCC1
Compound: AC-55541
SMILES: C\C(=N/NC(=O)C(NC(=O)C1=CC=CC=C1)C1=NNC(=O)C2=CC=CC=C12)C1=CC=CC(Br)=C1
Compound: Ternatin 4 (DA3)
SMILES: O1[C@@]([C@@](O[H])([C@](O[H])([C@@](O[H])([C@@]1(OC=2C(O[H])=C(O[C@@]3(O[C@@]([C@@](O[H])([C@](O[H])([C@]3(O[H])[H])[H])[H])(C(OC(=O)/C(=C(/C4=C(C(=C(O[H])C(=C4[H])[H])[H])[H])\[H])/[H])([H])[H])[H])[H])C(=C(C5=[O+]C=6C(C(=C5O[C@@]7(O[C@@]([C@@](O[H])([C@](O[H])([C@]7(O[H])[H])[H])[H])(C(OC(=O)C(C(O[H])=O)([H])[H])([H])[H])[H])[H])[H])=C(O[H])C(=C(O[H])C6[H])[H])C2[H])[H])[H])[H])[H])[H])(C(OC(=O)/C(=C(/C8=C(C(=C(O[C@@]9(O[C@@]([C@@](O[H])([C@](O[H])([C@]9(O[H])[H])[H])[H])(C(O[H])([H])[H])[H])[H])C(=C8[H])[H])[H])[H])\[H])/[H])([H])[H])[H]
Compound: dBET6
SMILES: ClC1=C(C(=C(C2=N[C@](C=3N(C=4SC(=C(C42)C([H])([H])[H])C([H])([H])[H])C(=NN3)C([H])([H])[H])(C(C(=O)N(C(C(C(C(C(C(C(C(N(C(=O)C(OC=5C=6C(=O)N(C7(C(C(C(=O)N(C7=O)[H])([H])[H])([H])[H])[H])C(=O)C6C(=C(C5[H])[H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])[H])C(=C1[H])[H])[H])[H]
Compound: MZ1
SMILES: ClC1=C(C(=C(C2=N[C@](C=3N(C=4SC(=C(C42)C([H])([H])[H])C([H])([H])[H])C(=NN3)C([H])([H])[H])(C(C(=O)N(C(C(OC(C(OC(C(OC(C(=O)N([C@@](C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(=O)N5[C@@](C([C@@](O[H])(C5([H])[H])[H])([H])[H])(C(=O)N(C(C6=C(C(=C(C(=C6[H])[H])C=7SC(=NC7C([H])([H])[H])[H])[H])[H])([H])[H])[H])[H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])[H])([H])[H])[H])C(=C1[H])[H])[H])[H]
Compound: pelabresib
SMILES: CC1=NOC2=C1C1=C(C=CC=C1)C(=NC2CC(N)=O)C1=CC=C(Cl)C=C1
Compound: 4E2RCat
SMILES: ClC1=C(C(=C(C=2OC(\C(=C/3\SC(=S)N(C(C4=C(C(=C(C(=C4[H])[H])[H])[H])[H])([H])[H])C3=O)\[H])=C(C2[H])[H])C(=C1[H])[H])[H])C(O[H])=O
Compound: PS3061
SMILES: BrC1=C(C(=C(C(N2C(=C(C(C3(N(C(=O)C(N(C(=O)C(N(C(=O)C(N(C(=O)C(OC(=O)C(N(C(=O)C(N(C3=O)[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C([H])([H])[H])[H])(C(C(C#N)([H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])[H])(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])[H])C([H])([H])[H])[H])([H])[H])C=4C2=C(C(=C(C4[H])[H])[H])[H])[H])([H])[H])C(=C1[H])[H])[H])[H]
Compound: nornicotinium
SMILES: C1[NH2+]C(CC1)C2=CN=CC=C2
Compound: 6-hydroxynornicotinium
SMILES: C1[NH2+]C(CC1)C2=CN=C(C=C2)O
Compound: 4EGI-1
SMILES: OC(=O)C(CC1=CC=CC=C1[N+]([O-])=O)=NNC1=NC(=CS1)C1=CC=C(Cl)C(Cl)=C1
Compound: PF-06446846
SMILES: ClC1=CC=CN=C1N([C@@H]1CCCNC1)C(=O)C1=CC=C(C=C1)N1N=NC2=CC=CN=C12
Compound: 6-hydroxymyosmine
SMILES: OC1=NC=C(C=C1)C1=NCCC1