Datasets:
BASF-AI
/
PubChemSMILESIsoTitleBM

Dataset card Viewer Files Community
title
stringlengths
4
332
isomeric_smiles
stringlengths
5
503
Neoabietal
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C)C
Levopimaradienal
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C=O)C
Abietal
CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)C=O
Aphidicolan-16beta-ol
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C
(1S,2S,7S,10S,12S)-2,6,6-Trimethyl-13-methylidenetetracyclo[10.3.1.01,10.02,7]hexadecane
C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CCC(=C)[C@@H](C3)C4)(C)C
Aphidicol-15-ene
CC1=CC[C@]23C[C@@H]1C[C@@H]2CC[C@@H]4[C@@]3(CCCC4(C)C)C
Taxa-4,11-diene
CC1=C2CC[C@@]3(CCC=C([C@H]3C[C@@H](C2(C)C)CC1)C)C
Taxa-4(20),11-dien-5alpha-ol
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)O)C
Taxa-4(20),11(12)-dien-5alpha-yl acetate
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C
Taxa-4(20),11(12)-dien-5alpha,13alpha-diol
CC1=C2CC[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1O)O)C
10beta-Hydroxytaxa-4(20),11-dien-5alpha-yl acetate
CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)CC1)OC(=O)C)C)O
10-Deacetyl-2-debenzoylbaccatin III
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)O)(CO4)OC(=O)C)O)C)O
Gibberellin A53 aldehyde
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C=O)(C)C(=O)O
dTDP-4-dehydro-6-deoxy-D-galactose
C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
dTDP-3-dehydro-4,6-dideoxy-D-glucose
C[C@@H]1CC(=O)[C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
dTDP-3-amino-3,4,6-trideoxy-D-glucose
C[C@@H]1C[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)N
[(4R,6S)-4-hydroxy-4,6-dimethyl-5-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
C[C@H]1C(=O)[C@](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O
dTDP-4-dehydro-2,6-dideoxy-D-glucose
C[C@@H]1C(=O)[C@@H](CC(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O
(1S,4R)-1-Hydroxy-2-oxolimonene
CC(=C)[C@@H]1CC[C@](C(=O)C1)(C)O
S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-hydroxy-2,6-dimethyl-5-methylideneheptanethioate
CC(C)C(=C)CC(C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
2,6-Dimethyl-5-methylene-3-oxo-heptanoyl-CoA
CC(C)C(=C)CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
3-Isopropylbut-3-enoyl-CoA
CC(C)C(=C)CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
(+)-cis-Isopulegone
C[C@@H]1CC[C@@H](C(=O)C1)C(=C)C
Megalomicin B
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O
Megalomicin C1
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)C)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O
Megalomicin C2
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OC(=O)CC)(C)OC(=O)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O[C@H]4C[C@H]([C@H]([C@@H](O4)C)O)N(C)C)C)C)O)(C)O
Oleandolide
C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O)C)C)C)O)C
L-Olivosyl-oleandolide
C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)O)C)C)C)O)C
L-Oleandrosyl-oleandolide
C[C@H]1C[C@@]2(CO2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]([C@H]1O)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)C)C)C)O)C
Liposidomycin B
CC(C)CCCCCCCCC(CC(=O)OC1CN(C(C(=O)N(C1C(=O)O)C)C([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O[C@H]4[C@@H]([C@@H]([C@H](O4)CN)O)OS(=O)(=O)O)C)OC(=O)CC(C)CC(=O)O
Phosphophosphinate
C[C@@H](CP(=O)([C@@H](C)N)OP(=O)(O)O)C(=O)O
(S)-3,5-Dihydroxyphenylglycine
C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N
2-Amino-9,10-epoxy-8-oxodecanoic acid
C1C(O1)C(=O)CCCCC[C@@H](C(=O)O)N
Pyochelin
CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O
Yersiniabactin
C[C@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)O
Fengycin
CCCCCCCCCCCCCC(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H]1CC2=CC=C(C=C2)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CCC(=O)O)C)CCC(=O)N)CC4=CC=C(C=C4)O)[C@H](C)CC)O
Surfactin
CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
Everninomycin
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H]([C@H]([C@]4(O3)C)O)O[C@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)OC6[C@H](O[C@H](C([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@H](CO9)OC(=O)C2=C(C=C(C=C2C)O)O)OCO1)O)COC)O)C)C)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)OC)(C)[N+](=O)[O-])OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C
Cyclothialidine
CC1=C2C(=C(C=C1O)O)CSC[C@H](NC(=O)[C@H](COC2=O)NC(=O)[C@@H]3[C@@H](CCN3C(=O)C(CO)N)O)C(=O)N[C@@H](C)C(=O)O
Naphthyl dipeptide
CN([C@@H](CCCN)C(=O)NC1=CC2=CC=CC=C2C=C1)C(=O)[C@H](CC3=CC=CC=C3)N
[(1S,2R,3S,4S,6R,7R,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[2-(diethylamino)ethylsulfanyl]acetate
CCN(CC)CCSCC(=O)O[C@@H]1C[C@@]([C@H]([C@@H]([C@@]23CCC([C@@]1([C@@H]2C(=O)CC3)C)C)C)O)(C)C=C
[(1S,2R,3S,4S,6R,7R,8R)-4-Ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[1-[(2-amino-3-methylbutanoyl)amino]-2-methylpropan-2-yl]sulfanylacetate
C[C@H]1[C@@H]([C@](C[C@H]([C@]2([C@H]3[C@@]1(CCC2C)CCC3=O)C)OC(=O)CSC(C)(C)CNC(=O)C(C(C)C)N)(C)C=C)O
alpha-D-Glucopyranose, 2-deoxy-2-(dimethylamino)
CN(C)[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
Deoxyanisatin
C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@]([C@@]24COC4=O)(C)O)OC(=O)C3)O)O
Palustric acid
CC(C)C1=CC2=C(CC1)[C@]3(CCC[C@@]([C@@H]3CC2)(C)C(=O)O)C
Soyasaponin II
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
beta-Fabatriose
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)C(=O)O)O)O)CO)O)O)O)O)O
AminoDHS
C1[C@H]([C@@H](C(=O)C=C1C(=O)O)O)N
AminoDHQ
C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N
Validamycin A
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
Valiolone
C1C(=O)[C@@H]([C@H]([C@@H]([C@]1(CO)O)O)O)O
5-Deoxy-5-aminoshikimic acid
C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)N
Apiforol
C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC=C(C=C3)O
(-)-Epiafzelechin
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O
Pelargonidin 3-glucoside ion
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
pelargonidin-3-O-beta-D-glucoside
C1=CC(=CC=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Delphinidin 3-O-glucoside cation
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Petunidin 3-glucoside
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Oenin
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
malvidin 3-O-beta-D-glucoside betaine
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Peonidin-3-glucoside
COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
peonidin 3-O-beta-D-glucoside betaine
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Hamayne
C1[C@H](C=C[C@]23[C@H]1N(C[C@@H]2O)CC4=CC5=C(C=C34)OCO5)O
3-O-Acetylhamayne
CC(=O)O[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O
1-O-Acetyllycorine
CC(=O)O[C@@H]1[C@H](C=C2CCN3[C@H]2[C@@H]1C4=CC5=C(C=C4C3)OCO5)O
1-Epideacetylbowdensine
COC1=C2CN3CC[C@@]4([C@H]3CC[C@@H]([C@@H]4O)O)C2=CC5=C1OCO5
(17R,18S)-5,7-Dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-triene-17,18-diol
C1CN2CC3=CC4=C(C=C3C5C2C1C[C@H]([C@H]5O)O)OCO4
1,2-O-Diacetylzephyranthine
CC(=O)O[C@@H]1CC2CCN3C2C([C@@H]1OC(=O)C)C4=CC5=C(C=C4C3)OCO5
(3S,4aS,11bS,12R)-3-methoxy-4,4a-dihydro-3H,6H-11b,5-ethano[1,3]dioxolo[4,5-j]phenanthridine-6,12-diol
CO[C@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2C(C4=CC5=C(C=C34)OCO5)O)O
(-)-8-Demethylmaritidine
COC1=C(C=C2CN3CC[C@]4([C@@H]3C[C@@H](C=C4)O)C2=C1)O
Obliquine
CN1[C@H]2C[C@@H](C=C[C@@]23[C@@H](C1=O)N(CC4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC
Narcissidine
CO[C@@H]1[C@H]([C@@H]2[C@H]3C(=CCN3CC4=CC(=C(C=C24)OC)OC)[C@H]1O)O
Nangustine
C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5
Pancracine
C1[C@@H]([C@H](C=C2[C@H]1N3C[C@H]2C4=CC5=C(C=C4C3)OCO5)O)O
Pseudolycorine
COC1=C(C=C2[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)CC2=C1)O)O)O
ent-6beta-Hydroxybuphanisine
CO[C@H]1C[C@H]2[C@]3(CCN2[C@H](C4=CC5=C(C=C43)OCO5)O)C=C1
ent-6alpha-Hydroxybuphanisine
CO[C@H]1C[C@H]2[C@]3(CCN2[C@@H](C4=CC5=C(C=C43)OCO5)O)C=C1
(1S,13S,15S)-5,7-Dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-15,18-diol
C1[C@@H](C=C[C@]23[C@H]1N(CC2O)CC4=CC5=C(C=C34)OCO5)O
Zephyramine
COC1=C(C=C2C(=C1)CN3CC[C@@]24C3CC[C@H]5[C@@H]4O5)OC
(+/-)-Bocconarborine A
CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@@H]7C8=C(C=CC(=C8OC)OC)C9=C(N7C)C1=CC2=C(C=C1C=C9)OCO2
(+/-)-Bocconarborine B
CN1[C@H](C2=CC3=C(C=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OCO3)CC(=O)C[C@H]7C8=C(C=CC(=C8OC)OC)C9=C(N7C)C1=CC2=C(C=C1C=C9)OCO2
3-amino-3-deoxy-D-glucopyranose
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)O
Kanosamine 6-phosphate
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)N)O)OP(=O)(O)O
Aminofructose 6-phosphate
C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)N)O)OP(=O)(O)O
N-Methyl-2,3,7,8-tetramethoxy-5,6-dihydrobenzophenathridine-6-ethanoic acid
CN1[C@H](C2=C(C=CC(=C2OC)OC)C3=C1C4=CC(=C(C=C4C=C3)OC)OC)CC(=O)O
Sanguinine
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)O)O
Lycoramine
CN1CC[C@@]23CC[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O
Epinorlycoramine
COC1=C2C3=C(CNCC[C@]34CC[C@H](C[C@@H]4O2)O)C=C1
2-O-Acetylpseudolycorine
CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O
Papyramine
CO[C@H]1CC2[C@]3(CCN2C(C4=CC(=C(C=C43)OC)OC)O)C=C1
9-O-Demethyl-2alpha-hydroxyhomolycorine
CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)OC)O)O
Dubiusine
CC(CC(=O)OC1=C(C=C2C(=C1)[C@@H]3[C@@H]([C@H](C=C4[C@H]3N(CC4)C)OC(=O)C)OC2=O)OC)O
O-Methyllycorenine
CN1CCC2=CC[C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4[C@H](O3)OC)OC)OC
(+/-)-gamma-Lycorane
C1C[C@@H]2CCN3[C@@H]2C(C1)C4=CC5=C(C=C4C3)OCO5
Norsanguinine
C1CNCC2=C3[C@@]14C=C[C@@H](C[C@@H]4OC3=C(C=C2)O)O
(+)-Plicamine
CN1[C@H]2C[C@H](C=C[C@@]23[C@@H](C1=O)N(C(=O)C4=CC5=C(C=C34)OCO5)CCC6=CC=C(C=C6)O)OC
7-Deoxypancratistatin
C1OC2=C(O1)C=C3C(=C2)[C@@H]4[C@H]([C@@H]([C@@H]([C@H]([C@@H]4O)O)O)O)NC3=O
(+)-2,7-Dideoxypancratistatin
C1[C@@H]([C@H]2[C@H]([C@@H]([C@@H]1O)O)NC(=O)C3=CC4=C(C=C23)OCO4)O
Arnottin II
COC1=C(C2=C(C=C1)[C@@]3(C=CC4=CC5=C(C=C4C3=O)OCO5)OC2=O)OC
(+)-Sceletium A4
CN1CC[C@]2([C@@H]1C3=C(CC2)N=CC=C3)C4=CC(=C(C=C4)OC)OC