Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C16H25N
[C-]#[N+][C@H]1CC[C@@H](C)[C@H]2[C@H]3[C@@H](CC[C@@]21C)C3(C)C
C26H43NO4
COC1=CC=C(CN(CC[C@]2(CCC(C)C)CCO[C@H](C(C)C)C2)C(C)=O)C=C1OC
C29H50N2O2
NCCCCCCCCCC[C@]12C=C3C=C(C(=O)O)[C@H]1CC[N@@](CCCCCCCCC3)C2
C25H28N2O6
C=CC(C)(C)[C@]1(C[C@H](NC(=O)[C@@H](O)CC2=CC=CC=C2)C(=O)O)C(O)=NC2=C(O)C=CC=C21
C26H32ClNO3
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN4CC=C(C5=CC=C(Cl)C=C5)CC4)[C@H]3C3OC312
C20H28O4
CC(C)C1=CC(C=O)=C([C@@]2(C)CCCC(C)(C)[C@@H]2C=O)C(O)=C1O
C25H28BrN3O12
COC1=CC=C(CN2C(=O)C=NN([C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C2=O)C=C1Br
C20H32O
C=C/C(C)=C\C[C@H]1C(=C)CC[C@@H]2[C@@](C)(CO)CCC[C@@]21C
C65H106O31
CC(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@...
C21H23N3O2
NC1=CC=C2C(=C1)[C@]13CCN4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43
C19H28O6
CCCCCCCC1=CC2=CC(=O)O[C@]2(C)[C@@](C)(O)[C@@]1(O)C(=O)OC
C40H67NO14
CO[C@H]1[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)CC(CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@H](N(C)C)[C@H]1O
C57H110O6
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C
C35H66O5
CCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC
C21H27N3O3
CC(C)CC(=O)N1C[C@H](C2=NC(C3=CC=CC=C3)=NO2)C2(CCOCC2)C1
C48H92O6
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
C16H22O11
O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12
C46H58N4O9
CC[C@]1(O)C[C@H]2CN(CCC3=C(NC4=CC=CC=C34)[C@@](C(=O)OC)(C3=CC4=C(C=C3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@H]65)C2)C1
C36H62O10
CC(C)(O)/C=C/C[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
C33H38O10
CC(=O)O[C@H]1[C@@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@@]3(OC2(C)C)[C@@](C)([C@@H](OC(C)=O)CC[C@]3(C)O)[C@H]1OC(=O)C1=CC=CC=C1
C18H16O6
C=CC(C)(C)C1=C(O)C=C(O)C2=C1OC1=C(O)C(O)=CC=C1C2=O
C41H68O5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCCCCCC
C43H52N4O6
CC[C@H]1CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@H](C3=C(OC)C=C4NC5=C(CCN6C(=O)C7C[C@H](CC)[C@H]6C5(C(=O)OC)C7)C4=C3)C[C@@H]1C2C(=O)OC
C65H124O6
CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
C17H23ClO6
CC(=O)O[C@@H]1C/C(C)=C/[C@H](O)C/C(C)=C/C2OC(=O)[C@](O)(CCl)[C@@H]21
C11H10N2S
C1=CC=C(C2=CN3CCSC3=N2)C=C1
C32H40O9
C/C=C(/C)C(=O)O[C@@H]1[C@@H]2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@H]3[C@@](C)(C2=O)[C@@](O)(CC(=O)OC)C1(C)C
C33H44O18
COC1=CC(C(=O)[C@@H]2CO[C@H](C3=CC(OC)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)C(OC)=C3)[C@H]2CO)=CC(OC)=C1O
C47H71N7O15
C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](CC2=CC=CC=C2)C(=O)N1C
C28H38O5
COC1=C(C)C=C(O)C=C1C/C=C(\C)CC(=O)/C=C(\C)CCC[C@]1(C)OC(C)(C)C=CC1=O
C7H15OS3
C/C=C\SS[C@@H](CC)[S@@H+](C)[O-]
C17H24N4O3
CC(C)NC(=O)NC[C@H]1OC[C@@H](NCC2=CC=CC(C#N)=C2)[C@@H]1O
C34H28O9
CC(=O)C1C(C)=CC(=O)C2=C1C(C1=C3C(=C(O)C4=C(O)C=CC=C14)C(=O)C[C@](C)(O)[C@H]3C(C)=O)=C1C=CC=C(O)C1=C2O
C47H76O17
C[C@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@H]7CC(C)(C)CC[C@]7(C(=O)O)[C@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
C15H20O4
C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12
C21H18N2O6
CCOC(=O)NN1C2=C(C(=O)C3=CC=CC=C32)C2=CC=C(OC)C(OC)=C2C1=O
C63H116O5
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OCCCCCCCCCCCCCCCCCC
C25H42O3
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
C19H22N2O3
CCCC(=O)NC1=CC=C(C(=O)NCC2=CC=CC=C2OC)C=C1
C59H114O6
CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
C25H25NO4
CC1=CC=C(NC(=O)CCC2=C(C)C3=CC4=C(C=C3OC2=O)OC(C)=C4C)C(C)=C1
C21H24O6
CC(C)C1=CC(CC2=CC(C(C)C)=CC(C(=O)O)=C2O)=C(O)C(C(=O)O)=C1
C30H48O6
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O
C11H12O3
CC1=C(C=O)C(=O)C=C(C=O)C1(C)C
C24H21N5O4
COC1=CC=C(C2=CC=C3NC(=O)[C@@H]4[C@@H](NC(=O)C5=CN=CC=N5)CCN4C(=O)C3=C2)C=C1
C36H44O11
CCCCCC(=O)O[C@H]1C2=CC(O)=C(OC)C(OC)=C2C2=C(C=C(OC)C(OC)=C2OC)[C@H](OC(=O)C2=CC=CC=C2)[C@@](C)(O)[C@H]1C
C26H43N3O3
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3C(=NNC(N)=O)C[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C
C15H22O7
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13CC(=O)[C@](C)(O)[C@]2(C)COC(=O)[C@@H]3O
C17H22O5
C[C@@]1(CCC(=O)O)C(=O)C=C[C@]23CC4C[C@H](O[C@@]4(C)[C@@H]2O)[C@H]31
C59H110O6
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
C20H30O
C=C(C)[C@@H]1CC(=O)[C@]2(C)C/C=C(\C)CC/C=C(\C)CC[C@@H]12
C57H108O5
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
C61H108O6
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
C12H15N2O2
COC(=O)C[N+]1=C(C)C2=CC=C(C)N2C=C1
C27H30N4O4
COC1=CC2=C(C=C1OC)C(C1=CC=CC=C1)N(C(=O)N[C@@H](C)C(=O)NCC1=CC=CC=N1)CC2
C7H8N6O2
NC1=NC(NCC(=O)O)=C2N=CNC2=N1
C28H43NO7
C[C@@H]1C[C@H](C)[C@@H](O)CC(=O)O[C@H]([C@@H]2CCC[C@H]2C(=O)O)C/C=C\C=C(\C#N)[C@H](O)[C@@H](C)C[C@H](C)[C@H]1O
C16H18Br2N2O2
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NC1=CC=C(Br)C=N1)[C@H](Br)C2=O
C35H42O17
CCC(=O)O[C@@H]1[C@]2(O)[C@@H](OC(C)=O)[C@]3(C)C[C@@]2(O)[C@]2(COC(=O)C[C@@H]32)[C@@]2(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C)C(CC(=O)O[C@@H]3C3=COC=C3)[C@@]12O
C27H30O15
COC1=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)=C2C(C3=CC=C(O)C(O)=C3)=CC(=O)OC2=C1
C42H80O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
C30H52Br2O6
CC1(C)O[C@H]2CC[C@@]3(C)O[C@@H]([C@](C)(O)CC[C@@H]4OC(C)(C)[C@H](Br)CC[C@@]4(C)O)CC[C@@H]3O[C@]2(C)CC[C@H]1Br
C49H94O6
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC
C22H22N4O2
COC1=CC=C2N=C3COC[C@H](CNCC4=CN=C5C=CC=CC5=C4)N3C2=C1
C36H42O10
C=C[C@@]1(C)C[C@@H](OC(=O)C2=CC=CC=C2)[C@H]2[C@](O)(C1=O)[C@H](O)C[C@H]1C(C)(C)[C@H](O)[C@H](OC(C)=O)[C@H](OC(=O)C3=CC=CC=C3)[C@@]12C
C26H39NO5
CO[C@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(/C)C[C@H](CO)CC1=O
C15H22O4
C/C1=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1
C33H24O12
COC(=O)C1=C(O)C=CC2=C1C(=O)C1=C(O)C3=C(C=C1O2)C[C@@]12C=C[C@@H]3C(=O)[C@]1(O)C(=O)C1=C(O)C=C(C)C=C1[C@@H]2OC(C)=O
C18H16N2O3
CCCC1=NC2=CC=CC=C2C(=O)N1C1=CC=C(C(=O)O)C=C1
C63H118O6
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
C58H97N15O17
CCC(C)C[C@@H]1NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](N)CC(C)C)[C@@H](C2=CC=CC=C2)OC(=O)[C@H](CO)NC(=O)[C@H]([C@H](O)C(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN=C(N)N)NC1=O
C34H28O23
O=C(O[C@@H]1O[C@@H]2COC(=O)C3(O)C(O)=C(OC4=C(C(=O)O)C=C(O)C(O)=C4O)C=C/C3=C3\C=CC(O)=C(O)C3(O)C(=O)O[C@H](C1O)[C@@H]2O)C1=CC(O)=C(O)C(O)=C1
C26H41N3O4S
CC1(C)C[C@H](NC(=O)C2=CC=CS2)[C@@]2(CCC(=O)NCCN3CCOCC3)CC[C@](C)(O)C[C@@H]12
C23H32O6
C/C=C/C=C/C=C/C(=O)O[C@@H]1C[C@@H](C(=O)O)[C@H](C(=O)O)[C@@]2(C)CCCC(C)(C)[C@@H]12
C50H78N12O14
CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N1
C30H42N4O5
CC(C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@H](CC2=CC=CC=C2)C(=O)NC[C@H](O)C2=CC=C(C=C2)O[C@H]1C(C)C)N(C)C
C32H30O15
COC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=C(O)C(OC)=CC(O)=C4C3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O
C20H24O7
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)C=C(C)C)[C@@](C)(O)[C@@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23
C29H37NO5
COC1=CC=C(CN(CC2=CC=CO2)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C4=C[C@H]23)C=C1OC
C31H48N2O6S
CCOC(=O)CC1=CSC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)=N1
C24H42O6
C[C@H](CCO)CC[C@H]1[C@]2(C)CCC[C@](C)(COC(=O)CCC(=O)O)[C@H]2CC[C@]1(C)O
C17H24O3
CO[C@](C)(/C=C/C1=CC(O)=CC=C1O)CCC=C(C)C
C21H20N2O7
COC1=C2OCOC2=C(CNC(=O)C2=CC=C3OCOC3=C2)C2=C1C(=O)N(C)CC2
C22H30O5
CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)C2=CC=C(O)C(O)=C2)C1
C16H27N5O2
CC1=NN(C(C)C)C([C@H]2CC[C@@H](O)[C@H](NC(=O)NC3CC3)C2)=N1
C15H26O2
CCCCCCCC/C=C/C=C/[C@@H](C)C(=O)O
C24H38O5
CC1=C(CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O
C16H26O3
C=C(CCC(=O)OC)[C@H]1CC(C)(C)[C@@H]1CCC(C)=O
C21H24O7
C=C(C)[C@H]1CC2=C(C(=O)OC)C=C(O2)[C@H](C(=C)C)[C@@H]2OC(=O)/C(=C\[C@@H]1O)[C@H]2O
C27H28O14
C[C@@H]1O[C@@H](O[C@@H]2C(=O)[C@H](O)[C@H](C)O[C@@H]2C2=C(O)C=C3OC(C4=CC=C(O)C(O)=C4)=CC(=O)C3=C2O)[C@@H](O)[C@H](O)[C@H]1O
C23H24O12
COC1=CC=C(C2=COC3=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=C(OC)C(O)=C3C2=O)C=C1O
C6H13NO4
OC[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
C37H48O13
C=C1[C@H](OC2=CC=CC=C2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(O)C[C@@](C)(O)[C@H](OC(C)=O)[C@@H](C2=O)[C@H]1OC(=O)C(C)C
C59H46O26
O=C(O[C@H]1[C@@H](C2=C(O)C=C(O)C3=C2O[C@@H](C2=CC=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C3)C2=C(O)C=C(O)C([C@@H]3C4=C(O)C=C(O)C=C4O[C@H](C4=CC=C(O)C(O)=C4)[C@H]3O)=C2O[C@H]1C1=CC=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1
C30H26O8
COC1=CC(/C=C2/C3=CC(O)=CC(O)=C3[C@@H](C3=CC=C(O)C(OC)=C3)[C@@H]2C2=CC(O)=CC(O)=C2)=CC=C1O
C56H108O6
CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C
C16H29NO5
CC(C)C[C@@](O)(C(=O)OC[C@H]1CC[N@@+]2([O-])CCC[C@@H]12)[C@H](C)O
C32H32N4O4
COC1=CC=CC(CNC(=O)[C@@H](NC(=O)[C@@H]2CC3=C(NC4=CC=CC=C34)C3C4=CC=CC=C4C(=O)N32)C(C)C)=C1
C15H22O4
C=C1CC[C@H](O)/C(C)=C/[C@@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O
C9H19NO2
CC(C)C[C@H](C(=O)[O-])[N+](C)(C)C