Datasets:
BASF-AI
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PubChemSMILESCanonTitleBM

Dataset card Data Studio Files Community
title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
beta-Cotonefuran
COC1=C(C(=C2C(=C1)C3=C(O2)C(=C(C=C3)O)OC)OC)OC
2,8-Dihydroxy-3,4,7-trimethoxydibenzofuran
COC1=C(C=C2C3=CC(=C(C(=C3OC2=C1)OC)OC)O)O
6-Methoxy-alpha-pyrufuran
COC1=CC=CC2=C1OC3=C2C(=C(C(=C3OC)OC)O)OC
Moracin A
COC1=CC2=C(C=C(O2)C3=CC(=CC(=C3)O)O)C(=C1)OC
psi-Rhodomyrtoxin
CCC(C)C(=O)C1=C(C(=C(C2=C1OC3=C2C(=C(C(=C3C(=O)CC(C)C)O)C)O)O)C)O
Vignafuran
COC1=CC2=C(C=C1)C=C(O2)C3=C(C=C(C=C3)O)OC
8-(3,3-Dimethylallyl)spatheliachromene
CC1=CC(=O)C2=C(O1)C(=C3C(=C2O)C=CC(O3)(C)C)CC=C(C)C
2,2-Dimethyl-8-prenylchromene 6-carboxylic acid
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C(=O)O)C
2-Butanoyl-4-[(8-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-6-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C3C(=C2O)C=CC(O3)(C)C)C(=O)CCC)O)O
2-(2-Phenylethyl)chromone
C1=CC=C(C=C1)CCC2=CC(=O)C3=CC=CC=C3O2
Frutinone A
C1=CC=C2C(=C1)C3=C(C(=O)C4=CC=CC=C4O3)C(=O)O2
5-O-Methylalloptaeroxylin
CC1=CC(=O)C2=C(C=C3C(=C2O1)C=CC(O3)(C)C)OC
6,7,8-Trimethoxy-2,2-dimethylchromene
CC1(C=CC2=CC(=C(C(=C2O1)OC)OC)OC)C
Ptaerochromenol
CC1(C=CC2=C(O1)C=C(C3=C2OC(=CC3=O)CO)O)C
Ptaeroglycol
CC1=CC(=O)C2=C(C3=C(C=C2O1)OCC(C=C3)(CO)O)O
Pulverochromenol
CC(=CCC1=C2C(=CC3=C1OC(=CC3=O)CO)C=CC(O2)(C)C)C
Angustine
C=CC1=CN=CC2=C1C=C3C4=C(CCN3C2=O)C5=CC=CC=C5N4
Spathelia bischromene
CC1=CC(=O)C2=C3C(=C4C(=C2O1)C=CC(O4)(C)C)C=CC(O3)(C)C
Thienodolin
C1=CC2=C(C=C1Cl)NC3=C2C=C(S3)C(=O)N
Leptodactylone
COC1=CC(=C(C2=C1C=CC(=O)O2)O)OC
Alangimarine
COC1=C(C=C2C(=C1)CCN3C2=CC4=C(C3=O)C=NC=C4C=C)O
Berberastine
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4C(C3)O)OCO5)OC
Asebogenin
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O
Broussonin C
CC(=CCC1=C(C=CC(=C1)CCCC2=C(C=C(C=C2)O)O)O)C
Laurifine
COC1=CC2=C(CCNCCC3=CC(=C(C=C32)OC)OC)C=C1
Longifolonine
COC1=C(C=C2C(=C1)CCN=C2C(=O)C3=CC=C(C=C3)O)O
Lophocerine
CC(C)CC1C2=CC(=C(C=C2CCN1C)OC)O
Davidigenin
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2)O)O)O
Rugosinone
COC1=C(C(=C(C=C1)C(=O)C2=NC=CC3=CC4=C(C=C32)OCO4)O)OC
Helminthosporal
CC1=C(C2C(CCC1(C2C=O)C)C(C)C)C=O
8-(Hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
CC1=C(C2C(CCC1(C2CO)C)C(C)C)C=O
O-Methylodoratol
COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)OC)O
2-Hydroxy-1-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
COC1=CC=C(C=C1)CC(C(=O)C2=C(C=C(C=C2)OC)O)O
Chrysanthenone
CC1=CCC2C(=O)C1C2(C)C
Acanthicifoline
CC1C2=CN=CC(=C2CC(=O)N1)OC
Aucuparin
COC1=CC(=CC(=C1O)OC)C2=CC=CC=C2
Karwinskione
CC1CC2=C(C=C3C(=CC(=CC3=C2C4=C(C5=C(C6=C(CC(CC6=O)(C)O)C=C5C=C4)O)O)OC)OC)C(O1)C
Gentianadine
C1COC(=O)C2=C1C=CN=C2
Gentianamine
C=CC1=CN=CC2=C1C(COC2=O)CO
Gentioflavine
CC1C(=C2CCOC(=O)C2=CN1)C=O
Robustaol A
CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)CC2=C(C(=C(C(=C2O)C(=O)CC(C)C)O)C=O)O)O
2,4,8-Trihydroxy-1-tetralone
C1C(C2=C(C(=CC=C2)O)C(=O)C1O)O
2',4',6'-Trihydroxy-3'-formyldihydrochalcone
C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O
5,6,7-Trimethoxyflavone
COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=CC=C3)OC)OC
Dasytrichone
CC1=C(C2=C(C(C1=O)(C)C)OC(=CC2=O)C3=CC=CC=C3)O
Oxyayanin B
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)O)OC)O
gamma-Coniceine
CCCC1=NCCCC1
Girgensonine
C1CCN(CC1)C(C#N)C2=CC=C(C=C2)O
Mearsine
CC1CC2CC(=O)C1C(=N2)C
Myosmine
C1CC(=NC1)C2=CN=CC=C2
Ruspolinone
COC1=C(C=C(C=C1)C(=O)CC2CCCN2)OC
Thymonin
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)O
Velloquercetin
CC(=C)C1CC2=C(O1)C=C3C(=C2O)C(=O)C(=C(O3)C4=CC(=C(C=C4)O)O)O
Anhydroglycinol
C1C2=C(C3=C(O1)C=C(C=C3)O)OC4=C2C=CC(=C4)O
Betavulgarin
COC1=C2C(=CC3=C1OCO3)OC=C(C2=O)C4=CC=CC=C4O
Fucofuroeckol B
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(O3)C=C5C(=C4O)C6=C(C=C(C=C6O5)O)O)O)O)O
Agrostophyllin
COC1=CC2=C3C(=C1)C=CC4=CC(=C(C(=C43)CO2)OC)O
Batatasin I
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)O)OC)OC
Blestriarene B
COC1=C2C(=C(C(=C1)O)C3=C4C=CC5=C(C4=C(C=C3O)OC)C=CC(=C5)O)CCC6=C2C=CC(=C6)O
Coelogin
COC1=C(C(=C2COC3=CC(=CC4=C3C2=C1CC4)O)O)OC
Demethylbatatasin IV
C1=CC=C(C(=C1)CCC2=CC(=CC(=C2)O)O)O
Dihydropinosylvin
C1=CC=C(C=C1)CCC2=CC(=CC(=C2)O)O
4,4'-Dihydroxy-3,5-dimethoxydihydrostilbene
COC1=CC(=CC(=C1O)OC)CCC2=CC=C(C=C2)O
7-Methoxy-9,10-dihydrophenanthrene-2,5-diol
COC1=CC2=C(C3=C(CC2)C=C(C=C3)O)C(=C1)O
Glepidotin C
CC(=C)C(CC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)O
Hircinol
COC1=CC(=CC2=C1C3=C(CC2)C=CC=C3O)O
6-Hydroxy-4-methoxy-3-(3-methyl-2-butenyl)-2-(2-phenylethenyl)benzoic acid
CC(=CCC1=C(C=C(C(=C1C=CC2=CC=CC=C2)C(=O)O)O)OC)C
Isobatatasin I
COC1=CC(=C2C(=C1)C=CC3=CC(=C(C=C32)OC)O)OC
Marchantin A
C1CC2=C(C(=CC=C2)O)OC3=CC=CC(=C3)CCC4=CC(=C(C(=C4)OC5=CC=C1C=C5)O)O
3'-O-Methylbatatasin III
COC1=CC=CC(=C1)CCC2=CC(=CC(=C2)OC)O
4-Prenyldihydropinosylvin
CC(=CCC1=C(C=C(C=C1O)CCC2=CC=CC=C2)O)C
Ardisianone
CCCCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Aristolindiquinone
CC1=C2C(=C(C=C1)O)C(=C(C(=O)C2=O)C)O
Cassiamin C
CC1=CC2=C(C(=C1C3=C(C4=C(C=C3C)C(=O)C5=C(C4=O)C(=CC=C5)O)O)O)C(=O)C6=C(C2=O)C=CC=C6O
7-Chloroemodin
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)Cl)O
Cornudentanone
CCCCCCCCCCCC(CC1=CC(=O)C=C(C1=O)OC)OC(=O)C
Droserone
CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
Hibiscoquinone A
CC1=CC2=C(C(=C(C=C2C(C)C)O)C=O)C(=O)C1=O
Hypoxylone
C1=CC2=C(C=CC(=C2C(=C1)O)O)C3=CC(=O)C4=C(C3=O)C=CC=C4O
2-Isoprenylemodin
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)O)CC=C(C)C)O
Knipholone
CC1=CC(=C2C(=C1C3=C(C(=C(C=C3O)OC)C(=O)C)O)C(=O)C4=C(C2=O)C(=CC=C4)O)O
9-Methoxy-alpha-lapachone
CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)C
Morindone
CC1=C(C2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3O)O)O
2-Hydroxychrysophanol
CC1=CC2=C(C(=C1O)O)C(=O)C3=C(C2=O)C=CC=C3O
Pseudopurpurin
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3O)C(=O)O)O)O
Purpurin 1-methyl ether
COC1=C(C=C(C2=C1C(=O)C3=CC=CC=C3C2=O)O)O
Ventinone A
CC1=C(C(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)C
Dalbergin
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=CC=C3)O
(+-)-5-Deoxykievitone
CC(=CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)C
Ferreirin
COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O
Homoferreirin
COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)OC
Lotisoflavan
COC1=CC2=C(CC(CO2)C3=C(C=C(C=C3)O)O)C(=C1)OC
Melannin
COC1=C(C=C2C(=CC(=O)OC2=C1)C3=CC=C(C=C3)O)O
Sayanedine
COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)O)OC
O-Acetylcypholophine
CC1=C(N=C(N1)CCCCOC(=O)C)CCC2=CC(=C(C=C2)OC)OC
Alchornine
CC(=C)C1CN2C(=O)CC(NC2=N1)(C)C
Balsoxine
COC1=C(C=C(C=C1)C2=CN=C(O2)C3=CC=CC=C3)OC
Cichorine
CC1=C(C=C2C(=C1OC)CNC2=O)O
Crinasiadine
C1OC2=C(O1)C=C3C(=C2)C4=CC=CC=C4NC3=O
Crinasiatine
C1C(OC2=C(O1)C=C3C4=CC=CC=C4NC(=O)C3=C2)CC5=CC=C(C=C5)O