Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining2

Dataset card Data Studio Files
xet
 Community
formula
stringlengths
2
25
smiles
stringlengths
4
483
C67H116O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
C20H18Cl2N2O4S
COC1=CC=C2C(=C1OC)C(=O)N1[C@H](C(=O)NCC3=CC=C(Cl)C=C3Cl)CS[C@@H]21
C40H48N2O10
COC1=C(OC)[C@]23CCC4=C(C5=CC(OC)=C(O)C6=C5CC[C@@]57C(OC)=C(OC)C(=O)C[C@@]65CCN7C)C=C(OC)C(O)=C4[C@]2(CCN3C)CC1=O
C61H118O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC
C71H125N17O23
CCC(C)CC(C)[C@@H](O)[C@@H](C)C(=O)N[C@H](CNC(C)=O)C(=O)N[C@H](C(C)C)[C@H](O)C(O)C(=O)N[C@H](C(=O)N[C@H]1C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CC(C)CC)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)NC(C(OC)C(N)=O)C(=O)N[C@H](C(N)=O)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@@H]1C)[C@@H](C)[C@@H](C)C(N)=O
C36H36O17
C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
C34H25NO5
CN(C)C1=CC=C([C@H]2[C@]3(O[C@H](C4=CC=CC=C4)[C@@]24C(=O)C2=CC=CC=C2C4=O)C(=O)C2=CC=CC=C2C3=O)C=C1
C55H106O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
C49H94O6
CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C
C12H16N2O3
CC1=CC=C(NC(=O)N[C@@H](C)C(=O)O)C=C1C
C27H46N2O
C[C@@H]1C[C@H](O)[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1
C31H42N2O2
CCN(CC)C1=CC=C([C@@H]2[C@H]3CCCC[C@]3(O)CCN2C(=O)/C=C/C2=CC=C(C(C)C)C=C2)C=C1
C19H20N2O4S
CSCC[C@@H](NC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC=C1)C(=O)O
C17H16N2OS
CN(C)C(=O)C1=C(N2C=CC=C2)SC(C2=CC=CC=C2)=C1
C17H29NO4
CCCOC(N[C@@H](C)C1=CC=C(OC)C(OC)=C1)OCCC
C19H20O8
CO[C@@]12CC(O)=C(C(C)=O)C(=O)[C@@]1(C)C1=C(O)C(C)=C(O)C(C(C)=O)=C1O2
C11H20O
C#CCCCCCCCCCO
C25H31N3O6
COC1=CC2=C(C=C1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)NC1=CC=C3OCOC3=C1)CC2
C23H29N3O2
O=C(NC[C@@H]1CCCN2CCCC[C@H]12)C1=CN(C2CC2)C(=O)C2=CC=CC=C12
C23H23N3O5
O[C@@H]1[C@@H](N2C=C(C3=CC=CC=C3)C=N2)[C@@H]2OCC(O2)[C@H]1NCC1=CC=C2OCOC2=C1
C18H20O5
COC1=CC(O)=CC([C@H](/C=C\C2=CC=C(O)C=C2)[C@H](O)CO)=C1
C19H24O7
C=C1C[C@]23CC1CC[C@H]2C12OC(=O)C(C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@H](O)[C@@H]2O
C38H40O5
C=C1[C@H]2[C@@H](CO)C[C@]3(C(=O)CCC4=CC=CC(=C4)C[C@@H]4C5=CC6=CC7=C(C=C6C=C5C=C[C@H]4O)CCC[C@@]13C7)[C@@]2(O)OC
C30H44O4
C=C[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)O)CC[C@@]23C)[C@@]1(C)CCC(=O)O
C48H59N5O3
CNC(=N)N[C@@H]1C#C[C@H]2C[C@]3(C=C(CC4=CC5=CC=CC=C5N4)[C@]24[C@H]2C=CC5(CCCC5)[C@@]5(O)[C@H]6C[C@H](O)[C@@](O)(C1)[C@H]6[C@@H]4CC[C@@H]25)CC[C@H](CC1=CC=CN1)C3
C55H86O25
CC(=O)O[C@@]12CC(C)(C)CC[C@@H]1C(=O)C[C@]1(C)C2=CC[C@@H]2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]21C
C28H26N2O7
COC1=CC([C@@H]2C3=CC4=C(C=C3C3=NN(C5=CC=CC=C5)C[C@@H]3[C@@H]2C(=O)O)OCO4)=CC(OC)=C1OC
C24H19N3O3
C[C@H](OC1=CC=C2C(=C1)C1=CC=NC3=C1N2C(=O)C1=CC=CC=C13)C(=O)NC1CC1
C38H66O13
CO[C@H]1[C@H](O[C@H]2[C@H](O[C@@H](CC[C@@H](C)[C@H]3C[C@H](O)C4[C@]5(O)C[C@H](O)C6C[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)O[C@@H](CO)[C@@H]2O)OC[C@@H](O)[C@@H]1O
C61H79N3O8
CC[C@@H](CCO)/C(=C/C(=O)CCC1=CC(OC2CCCC2)=C(O)C2=C1C#CC[C@H]1C[C@]3(CO)C=C4[C@@H](C[C@@H](C)C[C@@H]4[C@H]2[C@H]3COC)C2=CC(=CC(O)=C2)CC2=CC(=CC=C2)C2(CCCCC2)N/C(N)=N/1)CO
C40H58O4
C=C(C)[C@@H]1CC[C@]2(COC(=O)/C=C/C3=CC=C(OC)C=C3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@H]12
C17H22ClN3O2
CNC(=O)[C@@H]1CN(C(=O)NC2=CC=CC=C2Cl)CC12CCCC2
C63H122O6
CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
C33H40O21
C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O[C@@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C5H8O5
C[C@@](O)(CC(=O)O)C(=O)O
C20H30O4
CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@H](O)[C@H]4CO)[C@]3(C)CC[C@@]2(C)C=C1
C30H48O2
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)C(C)C
C30H50O6
CC1(C)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@](C)(CO)[C@@H](O)[C@H](O)[C@]5(CO)[C@H](O)C[C@]43C)[C@@]2(C)CC[C@@H]1O
C51H98O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
C51H51N15O15S
C=C(NC(=O)C(=C)NC(=O)C1=CC=C2C3=NC(=CS3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C\C)C3=NC(=C(C)O3)C(=O)NC(=C)C(=O)N[C@@H](C(C)(C)O)C(=O)NC(=C)C3=NC(=C(C)O3)C(=O)NC(=C)C(=O)NC(=C)C3=NC(=CO3)C2=N1)C(N)=O
C38H55NO
CC(C)CC[C@H](C)N[C@H]1CC[C@@H](C2=CC(O)=CC(C[C@H]3CCC[C@@H]([C@@]4(C)C=CC[C@H](C)C4)C3)=C2)C2=CC=CC=C21
C12H22O11
OC[C@H]1O[C@@](O)(CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
C55H77N7O14
C=C1C(=O)N[C@H](C)C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](C[C@H]2C=C[C@H](O)CC2)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
C27H38O4
CC(C)=CCC1=CC([C@@H]2O[C@@H]3C[C@@]4(C)CC=C(C)CC[C@@H]4[C@]3(C(C)(C)O)O2)=CC=C1O
C30H48O3
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O
C44H78O3
CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@H]([C@@](C)(O)CCC=C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
C34H46O15
CC(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H]([C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C4=COC=C4)[C@]2(COC(=O)C(C)C)[C@H]1OC(C)=O)[C@H]3OC(C)=O
C12H14O4
COC(=O)C1=CC(C)=C(C(=O)OC)C=C1C
C30H36O6
CC(C)=CCC1=CC([C@@H]2CC(=O)C3=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)=C3O2)=C(O)C=C1O
C20H30O3
CC12CCC[C@@]3(COC1=O)C1CC[C@@H]4C[C@@]1(CC[C@H]23)C[C@@]4(C)O
C50H96O6
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC
C36H48N7O19P3S
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(CC(=O)O)CC1=CC=C2C=CC=CC2=C1
C31H43N3O6S
COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)NCCC(C)C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
C44H80O12S
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCC(C)C
C60H116O6
CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
C35H54O14
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(CO)C4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@H]3C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
C48H92O6
CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
C27H20O12
COC(=O)C1=CC2=CC(CCC3=CC4=C(O3)C(=O)C3=C(O)C(OC)=CC(OC)=C3C4=O)=C(O)C(O)=C2C(=O)O1
C62H64O20
COC1=CC=C([C@H]2OC3=C(C=C([C@@H]4C5=CC([C@H]6C7=CC=C(OC)C(OC)=C7O[C@H](C7=CC=C(OC)C=C7)[C@H]6OC(C)=O)=C(OC)C(OC)=C5O[C@H](C5=CC=C(OC)C=C5)[C@H]4OC(C)=O)C(OC)=C3OC)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)C=C1
C26H35NO5
CCCCCC1=CC(=O)OC2=CC(C)=CC(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)=C12
C30H42O3
CC1=C/C(=C/[C@@H](C)[C@H]2CC[C@@]3(C)C4=CC[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)OC1=O
C22H24O11
COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C3=C(OC)C=CC(OC)=C3OC2=C1
C53H71N7O6
C[C@]12C[C@H](CC3=CC=CC(=C3)C[C@@H]3[C@H](C=C4CCC[C@]5(C)[C@H](O)C[C@H](N6C=CN=C6)[C@H]6C[C@@]3(O)C4CN65)[C@@H]3C=C[C@H]4CC[C@H]5C6=C(C=CN6)[C@@H]([C@@H](O)[C@@]45C3)[C@@](O)(CC(=O)O)CN1)N[C@H](N)C2
C5H8O4
COC(=O)CC(=O)OC
C25H27N3O3S
CC1=CC=C(C(=O)NC2=CC=C(S(=O)(=O)N3CCCC[C@H]3C3=CC=CN=C3)C=C2)C=C1C
C20H26O2
CC1=CC=C2C=C(C(C)C)C(=O)[C@]3(C)C2=C1CCC[C@]3(C)O
C28H40N2O3
COC1=CC=C([C@H](CCN(CC2=CC=C(N(C)C)C=C2)C(C)=O)[C@@H]2CCOC(C)(C)C2)C=C1
C19H14O4
O=C(OC1=CC=C2C3=C(CCC3)C(=O)OC2=C1)C1=CC=CC=C1
C19H23N3O3
CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)C1=C(C3=CC=CO3)C=CC(=O)N1C2
C26H28N2O
CC(=O)N1C2=CC=C(CC3=CC=C4N=C(C)C=C(C)C4=C3)C=C2C(C)=CC1(C)C
C10H12O4
COC1=C(O)C(C)=CC(O)=C1C(C)=O
C27H52O5
CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC(C)C
C85H152N4O42
CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@@H](CO)OC)O5)[C@H]([C@H](O)[C@H](O)CO)O4)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]...
C10H14O
CC(=O)[C@H]1C[C@@H]2C[C@H]1C=C2C
C23H20N2O3
O=C(C[C@@H](O)C1=CC=C2C=CC=CC2=N1)C[C@@H](O)C1=CC=C2C=CC=CC2=N1
C10H18O8
CC(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)COC(C)=O
C6H4O2S
O=CC1=CC=C(C=O)S1
C34H24O22
O=C(O[C@@H]1[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2OC2=CC3=C4C(=C2O)OC(=O)C2=CC(O)=C(O)C(=C24)OC3=O)[C@H](O)[C@@H](CO)O[C@H]1O)C1=CC(O)=C(O)C(O)=C1
C20H24N2O3
COC1=CC2=C(C=C1OC)C[C@H](C(=O)NCCC1=CC=CC=C1)NC2
C20H23NO6
CO[C@@H]1C(=O)C[C@]23CCN(C)[C@@]24C[C@H](O[C@@]14OC)C1=CC2=C(C=C13)OCO2
C15H18O2
CC1=CC2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1C
C19H22O6
C=C1C(=O)O[C@@H]2C[C@]3(C=O)C=COC=C(COC(=O)C(C)C)[C@@H]3C[C@H]12
C32H30O4
CC[C@](C(=O)OC1=CC=CC=C1)(C1=CC=CC=C1)[C@](CC)(C(=O)OC1=CC=CC=C1)C1=CC=CC=C1
C29H48O7
CC(C)[C@H]1CC(O)O[C@@H]([C@H](C)[C@H]2CC(=O)[C@@H]3[C@@H]4[C@@H](O)[C@H](O)[C@H]5[C@@H](O)[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)C1
C26H36O7
CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](C3=COC=C3)OC(=O)[C@H]3O[C@@]312
C24H35NO4
CC1=C[C@@H]2/C=C(/C)CCC(=O)[C@H](O)CCC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C
C37H36O10
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C3OCOC3=C1OC)[C@H](OC(=O)C1=CC=CC=C1)[C@H](C)[C@](C)(O)[C@H]2C(=O)C1=CC=CC=C1
C53H73NO10S2
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@@H](O)C[C@]35C)C(O)SSC[C@H]3CCC[C@@H](CO)[C@@]35C(=O)N(CC53CCCC3)C3=CC(=CC(O)=C3)CC[C@]23[C@@H]1CC[C@@]43O
C35H58O9
CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@H]4C[C@@H](O)[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1
C21H23N3O5
COC1=CC=C(NC(=O)CC[C@@H]2N=C(O)N(CC3=CC=CC=C3)C2=O)C(OC)=C1
C25H27N3O3S
COC1=CC=C(N2N=C(C)C([C@H]3C=C[C@@H](OC(=O)NC4=CC=CC(SC)=C4)C3)=C2C)C=C1
C53H77N3O10S2
CN[C@@H]1CSSC[C@@](C)(O)C[C@H]2CC#C[C@H]3C[C@H]4C5=C(C=CC(O)=C5OC[C@H]4C4(CO)CCCC4)[C@H]3C3(CCNCC3)[C@H](OC(=O)[C@]34CCCC[C@H]3CCC(=O)N4)C[C@H](OC(C)=O)[C@H]2CC[C@H]1O
C39H59N4O5
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