Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C19H19NO5
COC1=CC(O)=C2C(=C1)[C@H](O)[C@@H]1C3=C(C=C4OCOC4=C23)CCN1C
C36H52O11
CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
C44H68O20
CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
C21H22O10
O=C(/C=C/C1=CC=C(O)C=C1)C1=C(O)C=C(O)C=C1OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
C36H34O13
COC1=C(OC)C2=C(C=C1)[C@@H]1[C@H](CC3=CC=CC=C3)OC3=CC4=C(C#CC[C@]5(O)[C@H](O)[C@@H](O)[C@@H](O4)O[C@@H]5COC(=O)CC(=O)O)C=C3[C@@H]1O2
C15H24
C=C1C=CC([C@]2(C)CCCC2(C)C)CC1
C43H49NO18
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O)[C@]4(C)O
C15H16O4
COC1=CC=C(CCC2=CC(OC)=CC(=O)O2)C=C1
C48H58ClNO14
CC(C)[C@@H](C)[C@@H](O)[C@@H]1O[C@H]2C[C@]3(O)C4=C(C(=O)[C@H](O)[C@]3(C)[C@H]2[C@@H]1C)[C@@]1(C)CC[C@H](O)C[C@@]1(O)[C@@H](OC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC(Cl)=C2C[C@@H](C)OC(=O)C2=C1O)C4=O
C21H23BrClN3O
CN1CCC2(CC1)N=C(C1=CC=C(Br)C=C1)C[C@@H](C1=CC(Cl)=CC=C1O)N2
C18H25NO2
CCCN(CCC)CC1=CC(=O)OC2=CC(C)=CC(C)=C12
C14H14O6
C[C@]1([C@H]2CCC(=O)O2)CC(=O)C2=C(O)C=C(O)C=C2O1
C56H102O6
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
C12H23ClN2O4
COC(=O)NC[C@H](C)OC(=O)NCCCCCCCl
C85H148O17P2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC
C27H36N4O14
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2O)OC=C(C(=O)OC)[C@@]1(O)/C=C/C1=C[N+](CCO)=CC(C(=O)[O-])=C1N=C(N)NC
C19H17BrO4
COC1=CC=C(C2=C(C)OC3=CC(OCCBr)=CC=C3C2=O)C=C1
C10H18O
C[C@@H]1[C@H]2C[C@@H](C[C@@H]1O)C2(C)C
C32H40N4
CNCCC1=C([C@H]2[C@H]3[C@H](C=C(C)CC3(C)C)C3=C(CCNC)C4=CC=CC=C4N32)NC2=CC=CC=C12
C59H114O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC
C49H64O20
CC1=CC(O)=C2C3=C(C(=O)C4=C(O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O[C@H]7CC[C@H](O[C@H]8C[C@@H](O)[C@H](O[C@H]9C[C@@H](O)[C@H](O)[C@@H](C)O9)[C@@H](C)O8)[C@H](C)O7)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)C=CC(O)=C4C3=O)[C@H](O)CC2=C1
C15H22N2O6S2
COC1=CC=C(CN2[C@@H]3CN(S(C)(=O)=O)C[C@@H]3OCCS2(=O)=O)C=C1
C25H42O5
C=C(CCC[C@]1(C)CC[C@@H]([C@@H](C)C(=O)OC)OO1)CC[C@]1(O)C(=C)CCCC1(C)C
C32H46N4O7
CNC[C@@]1(OC2=CC(CC/C=C/C(=O)CCC3=CC=C(O)C(OC)=C3)=CC(NC(=N)NC)=C2O)CC[C@H](C[C@H](O)OC)C1
C17H12O6
COC1=CC(O)=C2C(=O)C(C3=CC=C(O)C(C=O)=C3)=COC2=C1
C43H57NO8
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C(=CC(=O)[C@@H]4[C@H]5CCC[C@]43C[C@H](O)[C@@H]5O)[C@]3(O)CC[C@H]1[C@@]23CCC1=CC(O)=CC(N2CCCC2=O)=C1
C13H25NO
C=CCCCCCC/C=C/C[C@H](O)CN
C66H128O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC
C31H53NO5
CCCCCCC[C@H](O)CCCCC[C@@H]1CC[C@@H](C2=NC=CC2)[C@@H]2CCC[C@@]2(O)CC[C@H](O)[C@H]1C(=O)O
C23H23NO4
CC1=C(C2=CC=CC=C2)C(=O)OC2=C3CN(C[C@H]4CCCO4)COC3=CC=C12
C18H18O6
CCCC1=CC(O)=C2C(O)=C(OC)C3=CC(=O)C=C(OC)C3=C2O1
C53H102O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
C15H20O
CC1=CC=C([C@]2(C)CC[C@@]3(C)O[C@]32C)C=C1
C30H42O9
C=C(C)[C@]12C[C@@H](C)[C@]34OC5(CCCCCCC[C@@H](C)[C@@H]6[C@@H]3[C@]3(O[C@]6(C)OC3=O)[C@H](O)[C@@]3(CO)O[C@H]3[C@H]4[C@H]1O5)O2
C33H40O21
O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12
C46H72N10O16
CCCCCCCCCCC[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](CCC(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1
C55H106O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
C19H19NO4
COC1=CC2=C(C=C1OC)C1=C3OCOC3=CC3=C1[C@H](C2)NCC3
C57H104O6
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
C23H34O4
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O
C26H38O8
C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O
C20H26O3
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)C(=O)/C=C\C1=CC=CC=C1
C28H31N3O6
COC1=CC(C(CC(=O)N[C@@H](CC(C)C)C2=NC3=CC=CC=C3N2)C2=C(O)C(=O)C=C(C)O2)=CC=C1O
C30H28BrN3O5
COC1=CC(CN2CC(=O)N3C(C4=CC=CC(Br)=C4)C4=C(C[C@H]3C2=O)C2=CC=CC=C2N4)=CC(OC)=C1OC
C21H22O9
COC1=CC(C2=CC(=O)C3=C(OC)C(OC)=C(OC)C(OC)=C3O2)=CC(OC)=C1O
C61H102O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCC
C49H67NO7
C[C@H](O)CN[C@H]1C[C@@]2(C)[C@H](CCC3=C([C@H](C)C[C@@H](O)[C@H]4O[C@]4(C)[C@@H]4CCC[C@@H]4C4=CC=CC(O)=C4)C(=O)C[C@@]32C)[C@]2(C)C[C@H](C3=CC=CC(O)=C3)C(=O)C(C)(C)[C@H]12
C39H38O11
COC1=CC(/C=C\C(=O)OCCCC2=CC(OC)=C3O[C@@H](C4=CC=C(O)C(OC)=C4)[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)C3=C2)=CC=C1O
C30H48O4
C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
C33H46O11
C/C=C(\C)[C@H](OC(C)=O)[C@H](C)C1=C(OC)C(=O)C2=C(O[C@]3(C)CC[C@@H]4O[C@H](C(C)(C)O)C[C@H](OC(C)=O)[C@]4(C)[C@@H]3[C@H]2O)C1=O
C59H114O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
C17H25ClNO
OC[C@@H]1CCC[N@@+]2(CC3=CC=C(Cl)C=C3)CCCC[C@H]12
C15H22O9
COC1=CC(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)=CC(OC)=C1CO
C19H21NO8
CCCC1=CC(=O)OC2=CC(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)=CC=C12
C21H22N4O2
COC1=CC=C2NC3=C(N=CN(/N=C/C4=CC[C@H]5C[C@@H]4C5(C)C)C3=O)C2=C1
C18H24N2O3
CC[C@@](C)(O)C(=O)N[C@H]1CCCN1C(=O)/C=C/C1=CC=CC=C1
C6H10OS
C=CCSC(=O)CC
C40H48N6O9
COC1=CC=C(C[C@H]2/C(O)=N\[C@@H](C)C(=O)N(C)[C@H]3CC4=CC=C(C=C4)OC4=CC(=CC=C4O)C[C@@H](/C(O)=N\[C@H](C)/C(O)=N\[C@@H](C)C(=O)N2C)N(C)C3=O)C=C1
C20H28O9
C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2C(=O)CC[C@@H](O)[C@@]2(C)C[C@H]1OC(=O)C(=C)[C@@H](O)CO
C29H31N3O8
COC1=CC(C(CC(N)=O)C2=C(O)C(=O)C=C(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)O2)=CC2=C1OCCO2
C19H23NO5
COC1=CC=C2C(=C1OC)C13CCC(=O)[C@]4(O)O[C@H]2CC14N(C)CC3
C43H80NO8P
CCCCCC=CCC=CCC=CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
C20H32
CC(C)C1=CC2=CCC3C(C)(C)CCC[C@]3(C)[C@H]2CC1
C47H59NO6
CC(C)=CCOC1=CC(O)=C2C(=O)C3=C(O[C@H]4C=C5C(=CC[C@]6(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]56)[C@@]5(C)CC[C@H](O)C[C@]45N3)C3=C2C1=C(C)C=C3O
C56H108O6
CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C
C65H126O6
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
C28H44O3
CC1=CC(=O)C=C[C@]12CC[C@H]1[C@@H]3CC[C@H]([C@H](C)CC[C@@](O)(CO)C(C)C)[C@@]3(C)CC[C@@H]12
C26H46O9
CCCCCCC[C@@H]1CC(=O)OC[C@H]2O[C@@H](O[C@H](CCCCCCC)CC(=O)O1)[C@H](O)[C@@H](O)[C@@H]2O
C18H20ClNO4
COC1=CC(C(=O)CCNC2=CC=CC(Cl)=C2)=CC(OC)=C1OC
C28H44O7
CCCCCC(=O)O[C@@H]1[C@@H]2[C@@H](O)[C@]34CC[C@H]5[C@@H]([C@H]3[C@@](C)(OC4)[C@H](OC(C)=O)[C@@]2(O)C[C@@H]1C)C5(C)C
C20H28O4
CCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
C40H34O16
COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](OC(=O)/C=C\C3=CC=C(O)C=C3)[C@@H]2O)=CC=C1O
C53H96O6
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
C42H53NO16
CC[C@]1(O)C[C@@H](O[C@H]2C[C@@H](N(C)C)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)C2=C(C=C3C(=O)C4=CC(O)=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC
C23H32N2O4
CCC(C)N1C(=O)C2=CC=CC=C2C(C(=O)N[C@@H](C)C(=O)OC)C12CCCCC2
C24H18ClNO3
CC1=CC=C(C(=O)NC2=CC=C3OC(C(=O)C4=CC=C(Cl)C=C4)=C(C)C3=C2)C=C1
C22H14Cl2O5
CC(=O)C1=CC=C(OC(=O)C2=CC=C(Cl)C=C2)C=C1OC(=O)C1=CC=C(Cl)C=C1
C50H96O6
CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
C17H19ClN4O
O=C(C1=CC=C(Cl)C=C1)N1CCC2(CC1)NCCC1=C2N=CN1
C26H19NO4
C[C@H](C1=CC=CC=C1)N1COC2=CC=C3C4=C(OC3=C2C1)C(=O)C1=CC=CC=C1C4=O
C53H102O6
CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
C30H50O2
CC1(C)CC[C@@]2(C)[C@H](O)C=C3[C@@](C)(CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]34C)[C@@H]2C1
C32H43NO8
CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C=C([C@H]5[C@H]6OC(=O)C5=CC=CC=C5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14
C15H18
CC1=CC=C(C)C2=CC(C(C)C)=CC=C12
C43H82O6
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
C65H110O6
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
C17H20ClN5O3
C[C@H](O)CNC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=CC=C1Cl
C51H98O6
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
C27H23N3O2
CC1=CC=C(C2C3=C(C[C@H]4C(=O)N(CC5=CC=CC=C5)C(=O)N24)C2=CC=CC=C2N3)C=C1
C30H52O2
CC1(C)CC[C@]2(CO)CC[C@@H]3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
C19H27NO7
C[C@H]1C[C@@]2(C)O[C@H]2C(=O)O[C@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
C27H34O8
COC1=CC=C([C@H]2O[C@@H](OC(=O)CC(C)C)[C@H]3[C@@H]2CO[C@@H]3C2=CC=C(OC)C(OC)=C2)C=C1OC
C50H67ClN8O12
C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C/C(C)=C/Cl)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)N2C(=O)[C@H](CC[C@H]2O)NC1=O
C24H34O8
CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3\C[C@](C)(C(=O)[C@H](O)C(=C1C)C2(C)C)[C@@H](O)C[C@@H]3O
C15H18O2
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3CCC(=C)[C@@H]3C[C@H]12
C14H24O3
CC(=O)CC[C@@H]1C(=O)[C@H](C(C)(C)O)CC[C@H]1C
C27H36O6
CC[C@H](O)C1=CC(=O)OC2=C(C(=O)CC(C)C)C(O)=C(C/C=C(\C)CCC=C(C)C)C(O)=C12
C55H106O6
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
C8H10BrCl3O
CCCC[C@@H](Cl)C(=O)/C(Cl)=C(/Cl)Br
C21H31NO3
CC(=O)N[C@H]1[C@H](O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C