Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C14H11NO3
CC(=O)C1=CC=C(C2=CC=CC([N+](=O)[O-])=C2)C=C1
C22H22ClN3O4S
COC1=CC=C(Cl)C=C1C1=CC=C2NC(=O)[C@@H]3[C@@H](NC(=O)CSC)CCN3C(=O)C2=C1
C12H25N3O3
CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O
C61H104O6
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
C18H34O5
CCCCC[C@H](O)/C=C/[C@@H](O)[C@@H](O)CCCCCCCC(=O)O
C15H10O4
COC1=CC=C(O)C2=C1C(=O)C1=CC=CC=C1C2=O
C37H41NO7
CCOC(=O)C1=C/C(=C2\CCC(=O)[C@H](C3=CC4=CCN=C4C=C3)C2)C2=C(C=C3O[C@H](C(C)(C)O)CC3=C2OC2CCCCC2)O1
C8H10N2O
NC(=O)[C@H](N)C1=CC=CC=C1
C14H23N5O2
CC1=NN(C)C([C@H]2CC[C@@H](O)[C@H](NC(=O)NC3CC3)C2)=N1
C39H54O6
C[C@H]1[C@H](CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/C6=CC=C(O)C=C6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
C62H120O6
CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
C21H28N4O5S
COC1=CC=C(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCC(C(N)=O)CC4)[C@@H]32)C=C1
C20H22N2O2
C=C[C@@]12CN(C)[C@H]3[C@@H]1[C@@]1(C(O)=NC4=CC=CC=C41)[C@H]1CC2[C@@H]3CO1
C20H30O
C/C1=C\CC(=O)/C(C)=C/[C@@H]2[C@@H](CC/C(C)=C/CC1)C2(C)C
C28H50N2
C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](N(C)C)CC[C@@]45C[C@@]35CC[C@]12C)N(C)C
C55H106O6
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
C16H16O4
C=CC1=CC=C(OC)C(C2=CC(COC(C)=O)=CO2)=C1
C49H94O6
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
C20H25N3O2
C[C@@H](CO)NC(=O)[C@@H]1C=C2C3=CC=CC4=C3C(=CN4C)C[C@H]2N(C)C1
C20H26O6
C=C1C(=O)O[C@H]2C/C(COC(=O)/C(C)=C/C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12
C37H36O10
COC1=CC(O)=C2C(=O)C3=C(O)C=C(C[C@H](C)O)C=C3[C@H]([C@@H]3C4=CC(C[C@H](C)O)=CC(O)=C4C(=O)C4=C(OC)C=C(OC)C=C43)C2=C1
C37H40N2O6
COC1=CC2=C(C=C1OC)[C@@H](CC1=CC=C(OC3=CC4=C(C=C3O)C3=C(O)C(OC)=CC5=C3[C@H](C4)N(C)CC5)C=C1)N(C)CC2
C31H52O12
C=C(CO)[C@H]1C[C@@H]2[C@@H](CC[C@H]3C(C)(C)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)CC[C@]23C)[C@H]1O
C23H36N4O8
CC(C)=CC(=O)NC1=NC(=O)N([C@H]2C[C@@H](O)[C@H](O[C@H]3O[C@H](C)[C@@H](N(C)C)[C@H](O)[C@H]3O)[C@@H](C)O2)C=C1
C15H14O6
OC1=CC=C([C@@H]2OC3=CC(O)=CC(O)=C3[C@H](O)[C@H]2O)C=C1
C20H34O7
C[C@H](O)C[C@H]1CC[C@@H]([C@@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H]([C@@H](C)C(=O)O)O2)O1
C50H82O18
C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(C)(C)C1CC3)C(C)(C)C
C22H31NO5
CCCC[C@@]12[C@@H]3C[C@H]4[C@@H]([C@H](C)/C=C5\OC(=O)C(C)=C5OC)[C@@](O)(O3)[C@@H]1CCN42
C30H45ClO7
CC1(C)C[C@@H](O)[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]34C)[C@H]2C1
C11H13N5O4
C=C1O[C@](CO)(N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@H]1O
C18H24N2O
C1=CC=C2OC([C@H]3CCN(CC4CCCCC4)C3)=NC2=C1
C24H33NO4
C/C=C/C=C\[C@H]1C=C[C@H]2C[C@H](C)CC[C@@H]2[C@@]1(C)/C(O)=C1/C(=O)N[C@@H]([C@@H](C)O)C1=O
C35H40O7S2
COC1=CC([C@]23CC[C@@H]4SSCC[C@@H](C)CC[C@@H]5CC6=C(C(=CC(OC)=C6C6=CC=C(O)C=C65)O2)[C@@H]4[C@H]3O)=CC(OC)=C1O
C76H64O20
OC[C@H]1O[C@@H](OC2=CC(O)=CC(C[C@@H](C3=CC=C(O)C=C3)C3=C(O)C4=C5C6=C3O[C@H](C3=CC=C(O)C=C3)[C@H]6C3=CC(O)=CC(O)=C3[C@H](C3=CC=C(O)C=C3)[C@@H]5[C@@H](C3=CC=C(O)C=C3)[C@@H]4C3=CC(O)=CC4=C3[C@H](C3=CC(O)=CC(O)=C3)[C@H](C3=CC=C(O)C=C3)O4)=C2)[C@H](O)[C@@H](O)[C@@H]1O
C35H56O12
CO[C@]1(C)C[C@H]([C@@H](C)[C@@]2(O)CC[C@@H]3[C@@H]4C[C@@H](O)[C@]56C[C@H]5CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)O[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(C)O
C40H44N2O8
COC1=CC(CC[C@@H](O)[C@@H](CC2=CC=NC(NC3=CC=C4C=C(O)C=CC4=C3)=C2)C(=O)CCC2=CC(O)=C(O)C(OCC(C)C)=C2)=CC=C1O
C17H17N5O3S
CC[C@@H](NC1=C(/N=C2\C=CC=C(C#N)C2=O)N[S+]([O-])N1)C1=CC=C(C)O1
C54H78N8O8
C=CC(C)(C)N1C=C(C[C@@H]2/N=C(/O)[C@H](C/C=C/C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)/N=C(\O)[C@H](CC3=CC=C(O)C=C3)/N=C(\O)[C@H](CC(C)C)N(C)C2=O)C2=CC=CC=C21
C43H79N7O9
CCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1C[C@@H](O)C[C@H]1C(=O)NC(CC(C)C)C(=O)N[C@H](C(=O)NC(CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C
C23H23NO6
CCC1=CC(=O)OC2=C(C)C(O[C@@H](C)C(=O)N[C@H](C(=O)O)C3=CC=CC=C3)=CC=C12
C30H44O4
CC1(C)[C@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@]3(C)CC[C@@]3(C)CC[C@]5(C)C[C@]43OC5=O)[C@@]2(C)CC[C@@H]1O
C37H58O10
CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C
C14H10N2O2
O=[N+]([O-])C1=CC=CC(C2=CN3C=CC=CC3=C2)=C1
C28H54O4
O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
C17H20O4
C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC=CC=C3C(C(=O)O)C12
C21H31NO3
C/C(=N/O)C1=CC[C@@H]2[C@H]3CC=C4C[C@@H](O)C[C@@H](O)[C@]4(C)[C@@H]3CC[C@@]12C
C57H110O6
CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
C22H25N3O3
COC1=CC=CC=C1C(=O)N1CCC2(CC1)NC(=O)C1=CC(C)=CC=C1N2C
C32H48O4
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC[C@@H]2C4=C(C)C(C)=CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C
C24H26O3
COC1=CC=C([C@@H]2C[C@]23CCC[C@@]2(C[C@H]2C2=CC=C(OC)C=C2)C3=O)C=C1
C15H10N4O4S
O=[N+]([O-])C1=CC=CC(NC2=NC(C3=CC=CC([N+](=O)[O-])=C3)=CS2)=C1
C14H17NO4
O=C(O[C@@H]1CCN2CC[C@H](O)[C@@H]12)C1=CC=CC=C1O
C15H20O2
C/C(=C\CC[C@@H](C)C1=CC=C(C=O)C=C1)CO
C23H36N6O3
CCN1CCN(C2=NC=C(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)C=N2)CC1
C16H18O9
CC1=CC(=O)C2=C(O)C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C(O)C=C2O1
C18H20O5
COC1=CC(CCCOC(=O)C2=CC=CC=C2)=CC(OC)=C1O
C20H22O10
COC1=CC(O)=C(C(=O)C2=CC=C(O)C=C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1
C19H18N4O5S
COC1=C2COC(=O)C2=C(CSC2=NN=NN2C2=CC=CC=C2)C(OC)=C1OC
C23H38O9
C=C(CC/C=C(/C)CO)CCO[C@@H]1O[C@H](COC(=O)CC(C)C)[C@@H](O)[C@H](OC(C)=O)[C@H]1O
C19H17NO3
CC1(C)C2=NCCC3=C2C(=C2OCOC2=C3)C2=CC=C(O)C=C21
C30H42O10
CCCCCC[C@H](C)CC[C@]1(O)[C@H](O)[C@@H](O)[C@H](OC2=CC(C(=O)O)=CC3=CC(C)=C(C(C)=O)C(O)=C23)O[C@@H]1CO
C34H66O5
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC
C15H22ClN3O3
O[C@@H]1[C@@H](N2C=C(Cl)C=N2)[C@@H]2OCC(O2)[C@H]1NCC1CCCC1
C32H52N6O5
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(N)C=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC1=O
C27H32N4O6
COC1=CC=C(CCNC(=O)C2=NNC3=C2CN(C(=O)CC2=CC=C(OC)C(OC)=C2)CC3)C=C1OC
C61H118O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
C64H124O6
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C
C26H26N4O6
CC1=CC(C)=C2NC(=O)[C@]3(N[C@@H](CCC(N)=O)[C@H]4C(=O)N(CC5=CC=C6OCOC6=C5)C(=O)[C@H]43)C2=C1
C37H62O11
CCC(=O)O[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@@H](C)C(=O)O
C19H26O5
CC(C)C1=CC(C(=O)O)=C2C(=C1O)OC1(O)C(C)(C)CCC[C@]21C
C19H22O5
O=C1C=CC[C@H](C[C@@H]2C[C@H](O)[C@H](O)[C@@H](/C=C\C3=CC=CC=C3)O2)O1
C12H20N2O2
CC(C)CC1=NC=C(CC(C)(C)O)NC1=O
C68H114O37
C[C@H](CC[C@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)...
C33H50O6
C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC(=O)CC(=O)O)C(C)(C)C5CC[C@]43C)C2[C@H]1C
C24H24ClN3O5S
COC1=CC2=C(C=C1OC)[C@H](C)N(C(=O)CSC1=NC(O)=CC(=O)N1C1=CC=C(Cl)C=C1)CC2
C17H25N2O3
O=[N+]([O-])C1=CC=C(C[N@+]23CCCC[C@@H]2[C@H](CO)CCC3)C=C1
C23H25NO2
C1=CC=C([C@@H]2C[C@]34OCCN3[C@@]3(CCCCC23)OC2=CC=CC=C24)C=C1
C25H26O14
CC(=O)OC[C@@H]1O[C@H](OC2=CC=C3C=CC(=O)OC3=C2OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C59H92O16
C=C1C[C@H]2O[C@@H]3[C@@H](C[C@]2(C)O[C@@H]1C/C(C)=C/C(C)CO)O[C@H]1C[C@H]2O[C@H]4CC[C@H]5O[C@H]6C[C@H]7O[C@@H](CC(O)CC8CC(C)C(C(C)CC(=O)O)O8)[C@@H](O)CC[C@@H]7O[C@]6(C)C[C@]5(C)O[C@@H]4C/C=C\[C@H](C)[C@@H]2O[C@]1(C)[C@H]3O
C23H24N2O6
COC1=CC=C2C(=C1OC)C(=O)OC2N1C(=O)CC[C@H]1C(=O)NC1=CC(C)=CC(C)=C1
C28H46O5
C[C@H]1C[C@]2(O[C@H]3CC4C5CCC6C[C@H](O)CC[C@]6(C)C5[C@@H](O)C[C@]4(C)[C@H]3[C@@]2(C)O)OC1(C)C
C42H68O14
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(CO)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
C25H39NO7
CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](CN3CCCCCC3)[C@H]1[C@@H]2O
C58H102O6
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
C25H30N2O7
CC1=C(CC(=O)NCC(=O)N[C@@H](C(=O)O)C(C)C)C(=O)OC2=CC3=C(C=C12)C(C(C)(C)C)=CO3
C21H16O3
CC1=CC=C2C=CC=CC2=C1COC1=CC=C2C=CC(=O)OC2=C1
C8H9NO2
CC1=CC(N=O)=C(C)C=C1O
C26H34O12
C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@@H]1C[C@@H]1OC(=O)[C@@]3(O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CC[C@@H]2[C@@]13C
C25H36O4
C/C=C/[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C
C15H18O8
O=C(O)/C=C\C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
C23H34N4O5
CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1
C20H34N4O4
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC1=O
C42H52N4O5
C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N(C[C@H]5[C@@H]6C[C@H]7C8=C(C[C@@H]([C@@H]6COC5(C)O)N7C)C5=CC=CC=C5N8C)[C@H]3[C@@H]2C[C@H]1C(C(=O)OC)C4O
C19H17ClO7
COC1=CC(OC)=C2C(=O)C(OC)=C(C3=CC=CC(Cl)=C3O)OC2=C1OC
C18H20N2O7
CC1=C(C)C2=CC=C(OCC(=O)NCC(=O)NCC(=O)O)C(C)=C2OC1=O
C62H100O24
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O[C@@H]3C[C@@H](OC)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](C)O3)[C@@H](C)O2)[C@@H](C)O1
C19H26O15
O=C(OC[C@@H]1O[C@H](O[C@@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(O)=C(O)C(O)=C1
C24H25NO6
COC1=CC=C(C2=C(C)OC3=CC(OCC(=O)N4CCC[C@H]4CO)=CC=C3C2=O)C=C1
C16H12O4
CC(=O)C1=C(O)C2=CC=C3C(C)=CC=CC3=C2OC1=O
C24H21NO3
COC1=CC=C(C2=C(C)OC3=CC(NC4=CC=C(C)C=C4)=CC=C3C2=O)C=C1