Datasets:
BASF-AI
/
PubChemSMILESIsoTitleBM

Dataset card Data Studio Files Community
title
stringlengths
4
332
isomeric_smiles
stringlengths
5
503
E3040 glucuronide
CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4
N-Formyl-Met-Leu-Phe
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CCSC)NC=O
Grepafloxacin glucuronide
CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C5CC5)C)F
N2-(L-Phenylalanyl)-N1-(naphthalenyl)-L-arigninamide
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N
Monochloro-monoglutathionyl melphalan
C1=CC(=CC=C1CC(C(=O)O)N)N(CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CCCl
N-tert-Butyloxycarbonyl-deacetyl-leupeptin
CC(C)C[C@@H](C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C=O)NC(=O)OC(C)(C)C
NAc-DNP-Cys
CC(=O)N[C@@H](CSC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Nafenopin glucuronide
CC(C)(C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)OC2=CC=C(C=C2)C3CCCC4=CC=CC=C34
7-Deoxyloganic acid
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
3alpha,12alpha-Dihydroxy-5beta-chol-6-en-24-oic acid
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C=C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Anhydrovinblastine
CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
19-Hydroxytabersonine
CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O
16-Hydroxytabersonine
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)O)C(=O)OC
Lamiide
C[C@@]1([C@H](C[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
Lamioside
CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Deoxyloganin tetraacetate
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Deoxyloganic acid tetraacetate
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
8-Epideoxyloganin
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
8-Epideoxyloganic acid
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
8-Epideoxyloganin tetraacetate
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
8-Epiiridodial
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O
Iridotrial glucoside
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Asperuloside tetraacetate
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@@H]4[C@H](C=C3COC(=O)C)OC(=O)C4=CO2)OC(=O)C)OC(=O)C)OC(=O)C
8-Epiiridodial glucoside
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Iridodial glucoside tetraacetate
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
8-Epiiridodial glucoside tetraacetate
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
10-Hydroxyloganin
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
10-Hydroxymorroniside
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC(O[C@H]2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
7-Epiloganic acid
C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
7-Epiloganin tetraacetate
C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
Loganin pentaacetate
C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
10-Deoxygeniposide tetraacetate
CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
7-Deoxygardoside metyl ester tetraacetate
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]3[C@H](CCC3=C)C(=CO2)C(=O)OC)OC(=O)C)OC(=O)C)OC(=O)C
11-Hydroxyiridodial glucoside pentaacetate
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
8-epi-11-Hydroxyiridodial glucoside pentaacetate
C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2COC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
7-Dehydrologanin tetraacetate
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
Deutzioside pentaacetate
CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Iridodial glucoside
C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Deutzioside
CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
10-Deoxygeniposidic acid
CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Geniposidic acid
C1C=C([C@@H]2[C@H]1C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)O)CO
Secogalioside
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@H]3O[C@@H]2[C@@H](O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
16-Methoxytabersonine
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC
Methyl (1R,12S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=CC=CC=C6N3)C(=O)OC
Cathenamine
C[C@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
19-epi-Cathenamine
C[C@@H]1C2=CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45
(7S)-7-[[(2S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
CC(C)C[C@H]1C(=O)N2C(N1)C(C3=CC=CC=C32)(C[C@H]4C5=NC6=CC=CC=C6C(=O)N5C7=CC=CC=C7C(=O)N4)O
(3R,4S)-3-(6-chloro-3-pyridyl)-7-azabicyclo[2.2.1]heptane
C1CC2C[C@@H]([C@H]1N2)C3=CN=C(C=C3)Cl
(11S,13S)-3-Amino-5,12,13,14-tetrahydroxy-14-(hydroxymethyl)-8,10-dioxa-2-aza-4-azoniatetracyclo[7.3.1.17,11.01,6]tetradec-3-en-9-olate
C(C1([C@@H]2C(C34[C@@H](C(O2)(OC1C3C([NH+]=C(N4)N)O)[O-])O)O)O)O
Levisoprenaline
CC(C)NC[C@@H](C1=CC(=C(C=C1)O)O)O
Devazepide
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5
Teprotide
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@@H]7CCC(=O)N7
(2S)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[[4-(2,5-dioxopyrrolidin-1-yl)-2-sulfanylbutanoyl]amino]-4-methylpentanamide
CC(C)C[C@@H](C(=O)NC(C(=O)NC)C(C)(C)C)NC(=O)C(CCN1C(=O)CCC1=O)S
Candoxatrilat
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O
Chloramphenicol Palmitate
CCCCCCCCCCCCCCCC(=O)OC[C@H]([C@@H](C1=CC=C(C=C1)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
Hetacillin
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H](NC3(C)C)C4=CC=CC=C4)C(=O)O)C
Penicillin T
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=C(C=C3)N)C(=O)O)C
R-Soterenol
CC(C)NC[C@@H](C1=CC(=C(C=C1)O)NS(=O)(=O)C)O
Dichloroisoproterenol, (R)-
CC(C)NC[C@@H](C1=CC(=C(C=C1)Cl)Cl)O
Echitovenine
CC([C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C
(-)-Metazocine
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O
Phenazocine, (-)-
C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CCC4=CC=CC=C4)C)C=C(C=C3)O
Bremazocine
CC[C@@]12CCN([C@@H](C1(C)C)CC3=C2C=C(C=C3)O)CC4(CC4)O
Diprenorphine
CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O
17-O-Acetylnorajmaline
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4
Lochnerinine
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC
Demethylalangiside
C=C[C@@H]1[C@@H]2C[C@@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Demethylisoalangiside
C=C[C@@H]1[C@@H]2C[C@H]3C4=CC(=C(C=C4CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Isoalangiside
COC1=C(C=C2[C@@H]3C[C@H]4[C@H]([C@@H](OC=C4C(=O)N3CCC2=C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O
Protoemetine
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC=O)OC)OC
(R)-Canadine
COC1=C(C2=C(C[C@@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC
L-alpha-formylglycine
C(=O)[C@@H](C(=O)O)N
N-(3-(S)-Hydroxybutyryl)homoserine lactone
C[C@@H](CC(=O)NC1CCOC1=O)O
N-Heptanoylhomoserine lactone
CCCCCCC(=O)N[C@H]1CCOC1=O
Cyclo(deltaAla-L-Val)
CC(C)[C@H]1C(=O)NC(=C)C(=O)N1
Cyclo(L-Phe-L-Pro)
C1C[C@H]2C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3
Zinc Gluconate
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Zn+2]
Gibberellin A14 aldehyde
C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C=O)(C)C(=O)O)O
Gibberellin A51-catabolite
C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O
Gibberellin A29-catabolite
C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O
Gibberellin A12
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O
Gibberellin A14
C[C@@]12CC[C@@H]([C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)(C)C(=O)O)O
(1R,2S,3S,4S,5S,8R,9R,12R)-5-Hydroxy-8-(hydroxymethyl)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)O)C(=O)O
(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-(hydroxymethyl)-1-methyl-8-methylenedodecahydro-1H-7,9a-methanobenzo[a]azulene-1,10-dicarboxylic acid
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)CO)C(=O)O
Gibberellin A24
C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)C(=O)O
Gibberellin A36
C[C@]1([C@H](CC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C=O)O)C(=O)O
Gibberellin A34-catabolite
C[C@@]1([C@H]2[C@@H]([C@@]34C[C@@H](CC[C@H]3C2=CC(=O)[C@@H]1O)C(=C)C4)C(=O)O)C(=O)O
Gibberellin A8-catabolite
C[C@@]1([C@H]2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@H]4C2=CC(=O)[C@@H]1O)O)C(=O)O)C(=O)O
ent-Kaur-16-en-19-ol
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)CO
ent-Kaurenal
C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C4)C)C=O
ent-7alpha-Hydroxykaur-16-en-19-oic acid
C[C@@]12CCC[C@@]([C@H]1C[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)(C)C(=O)O
6beta,7beta-Dihydroxykaurenoic acid
C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)O)O)(C)C(=O)O
Sandaracopimaradiene
C[C@@]1(CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C=C
Abieta-7,13-diene
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCCC3(C)C)C
Levopimaradiene
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C
Neoabietadiene
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCCC3(C)C)C)C
Palustradiene
CC(C)C1=CC2=C(CC1)[C@]3(CCCC([C@@H]3CC2)(C)C)C
Abietyl alcohol
CC(C)C1=CC2=CC[C@H]3[C@](CCC[C@@]3([C@H]2CC1)C)(C)CO
Levopimaradienol
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C
Neoabietinol
CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C)C