Datasets:
BASF-AI
/
CoconutSmiles2NameBitextMining

Dataset card Data Studio Files
xet
Community
formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C49H88O2
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1
C43H66O5
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](O)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
C13H24O3
CCOC(=O)[C@H](CC)[C@H]1CC[C@@H](OC)CC1
C11H13NO5
O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)C1=CC=CO1
C12H10N2O4S2
CCOC(=O)C(C#N)=C1SC(=C(C#N)C(=O)OCC)S1
C35H46N2O4
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC(=O)[C@]23CC(=O)C4=C/C(=N\NC5=CC=CC=C5C(=O)O)CC[C@]4(C)[C@H]2CC[C@]13C
C37H45NO13
CO[C@H]1C=CO[C@@]2(C)OC3=C(C2=O)C2=C(O)C(O)=C4NC(=O)[C@](C)(/C=C\C=C(/C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)OC4=C2C(O)=C3C
C11H10O4
COCC1=CC(=O)OC2=CC(O)=CC=C12
C34H39N3O5
O=C(NC1=CC=C(OC2=CC=CC=C2)C=C1)[C@@H]1[C@H]2C=C[C@@]3(O2)[C@H]1C(=O)N(C1CCCCC1)[C@@H]3C(=O)NC1CCCCC1
C14H8N2O2
O=C1C2=C(NC3=CC=CC=C3C2=O)C2=CC=CN12
C50H96O6
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
C27H49N3O4
C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NCCN3CCOCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)CC(C)(C)C
C31H48O4
C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC=O)C(C)(C)[C@@H]1CC3=O)CO
C44H79O10P
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
C30H46O8
CC(CC(O)CC(C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O
C24H24ClNO5
C[C@@H]1CCCN(CC2=C(O)C=CC3=C2O/C(=C\C2=CC(Cl)=CC4=C2OCOC4)C3=O)C1
C27H37NO3
CC1=C2C(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C
C59H96O6
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
C17H13NO4
CCOC(=O)C1=CC=C2C(=O)C(C3=CC=CC=C3)=[N+]([O-])C2=C1
C19H20O6S
OC[C@H]1O[C@@H](OCC2=CC=C(C#CC3=CC=CC=C3)S2)[C@H](O)[C@@H](O)[C@@H]1O
C56H108O6
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC
C24H25N3O3S
CSCC[C@@H]1N[C@]2(C(=O)NC3=CC=CC=C32)[C@@H]2C(=O)N(C3=C(C)C=CC=C3C)C(=O)[C@H]12
C14H14N2O2
CN1C(=O)C[C@@H](C2=CN(C)C3=CC=CC=C23)C1=O
C20H26N2O
CC1(C)N[C@H]2[C@H]3C[C@@H]1CC[C@@]3(C)[C@]1(C=NC3=CC=CC=C31)[C@H]2O
C42H77O10P
CCC=CCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)CO
C21H28O8
C/C=C(/C)C(=O)OCC1=C2/C(=C\[C@]3(C)CC[C@](O)(O3)[C@](C)(O)C[C@H]2OC)OC1=O
C24H26N4O3
COC1=CC=C2NC=C(CCNC(=O)CC3=NN(C(C)C)C(=O)C4=CC=CC=C34)C2=C1
C23H32O5
C/C(=C\CC[C@@]1(C)C=CC2=C(C=C(C)C(C=O)=C2O)O1)CC[C@H](O)C(C)(C)O
C18H19ClN2O3
O=C(CC1=CC=C(Cl)C=C1)N[C@H]1[C@H](O)[C@H](O)C[C@@H]1C1=CC=CN=C1
C32H36O10
CCCCC[C@@H]1OC=C2[C@H]3OC(C)(C)[C@H](O)C[C@]34O[C@@H]4C(=O)[C@@]23CC2=C(C[C@@H]13)C1=C(C=O)C(O)=C(C)C(O)=C1C(=O)O2
C55H106O6
CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
C25H18BrNO2
CC1=CC=CC(N2C(=O)[C@@H]3[C@H]4C5=CC=CC=C5[C@](Br)(C5=CC=CC=C54)[C@@H]3C2=O)=C1
C23H25NO7
COCCCN1C(=O)C(O)=C(C(=O)C2=CC=C(OC)C=C2)[C@H]1C1=CC=C(O)C(OC)=C1
C9H14N3O3S2
CSC1=CC(O)=CC([S@@H+](C)[O-])=C1NNC(N)=O
C21H26O10
C=C(CO)C(=O)O[C@H]1C[C@@](C)(O)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2
C26H19NO6S
COC1=CC=C(C(=O)OC2=CC=C3C(=O)C(C4=NC5=CC=CC=C5S4)=COC3=C2C)C=C1OC
C29H44O12
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O
C18H24N2O4
CC1=CC=CC(OC[C@H]2C[C@@H](NCC3=CC=C(C)O3)[C@H](O)[C@@H]2O)=N1
C59H52N14O13S6
C=C(NC(=O)C(=C)NC(=O)C1=CSC(C2=CC=C3C4=NC(=CS4)C(=O)N[C@@H](CC(N)=O)C4=NC(=C(C)S4)C(=O)N[C@@H]([C@H](O)C4=CC=CC=C4)C4=NC(=CS4)C(=O)N[C@@H](CC4=CC=C(O)C=C4)C(=O)N[C@@H]([C@@H](C)C(O)CO)C4=NC(=CS4)C4=NC(=CS4)C3=N2)=N1)C(=O)O
C11H12ClNO4
O=C1N[C@H](CO)[C@H](OC2=CC=C(O)C=C2)[C@@H]1Cl
C15H24O6
C[C@]12CCC(CO)=C[C@]1(O)O[C@@H]1C[C@@H](O)[C@@]2(C)[C@]1(O)CO
C43H87NO4
CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C[C@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCC
C23H26N2O4
C/C=C1/CN2CC[C@]34C(=NC5=CC=CC=C53)[C@@H]2C[C@@H]1[C@@]4(COC(C)=O)C(=O)OC
C2H3N
CC#N
C51H78N10O12
C=C1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCNC(=N)N)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
C15H10N2O5
CC(=O)NC1=CC2=NC3=CC(C(=O)O)=CC=C3OC2=CC1=O
C61H108O5
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC
C27H24O4
CCC1=C(C)C2=CC=C(OCC(=O)C3=CC=C(C4=CC=CC=C4)C=C3)C(C)=C2OC1=O
C33H38N4O7S
COC1=CC2=C(C3=CC=C(N[C@@H](CCSC)C(=O)NC4=CC=C(C(N)=O)C=C4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
C63H106O6
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
C15H22N2O16P2
C[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](N3C=CC(=O)NC3=O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)C1=O
C52H74N10O14
CO[C@@H](CC1=CC=CC=C1)[C@@H](C)/C=C(C)/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@H](C(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC(=O)[C@H](CO)N(C)C(=O)CC[C@H](C(=O)O)NC(=O)[C@H]1C
C16H15N7O5S4
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=CN=NS3)CS[C@H]12)C1=CSC(=N)N1
C25H37NO5
CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)C=C[C@@H](O)C[C@@H](CO)C1
C23H23NO6
COC1=CC=C(C(=O)CNC(=O)CCC2=CC3=C(C=C2OC)OC(=O)C=C3C)C=C1
C25H26N2O6
COC(=O)CC1=C(C)C2=CC=C(O)C(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)=C2OC1=O
C23H23ClN4O5
CCCCC1=NC(C2=NC(C3=CC=C(O)C(OC)=C3)=C(C3=C(O)C(=O)C=C(C)O3)N2)=C(Cl)N1
C83H156O17P2
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC
C11H22O10
OC[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O
C20H22N4O2
COC1=CC=C(CN2CCOC[C@H]2C2=NC(C3=CC=CN=C3)=CN2)C=C1
C60H116O6
CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
C30H36O8
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C=C(C(C)=O)[C@]4(C[C@@H]3C[C@H]12)C(=O)O[C@H]1C[C@@H](C)[C@]2(/C=C/C(C)=O)O[C@@H]2C[C@H]14
C28H25NO6
CC1=C(C)C2=CC=C(OC(=O)[C@H](NC(=O)OCC3=CC=CC=C3)C3=CC=CC=C3)C(C)=C2OC1=O
C17H29NO4
CCCN(CCC)C(=O)[C@@H]1CC(=O)O[C@]12CCOC(C)(C)C2
C67H104O6
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
C29H46N10O12S
CC(N)C(=O)NC(C)C(=O)N[C@@H](CCCNC(=N)N)[C@H](O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@](NC=O)(NC(=O)CCC[C@H](N)C(=O)O)C2SC1
C22H21NO5
COC1=CC=C(C2=COC3=C4CN(C5CC5)COC4=CC=C3C2=O)C=C1OC
C16H26O4
C=CCCCCCCCC[C@H]1C[C@H](CC(=O)O)C(=O)O1
C19H22O4
O=C(CCCCC1=CC=C(O)C(O)=C1)CCC1=CC=C(O)C=C1
C31H27N3O6
COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=C(O[C@H](C)C(=O)NC[C@@H](O)C4=CC=CC=C4)C=C3C3=C1C2=NC=C3
C40H45N3O6
CC[C@@H]1CC[C@@H](OC(C)=O)CC(=O)C[C@@H](C2=CC=C(O)C(OC)=C2)C#CCNC2=NC=CC(=C2)[C@H](C2=CC=CC(O)=C2)CC2=C(C=NC2)C1
C20H22N2O4S
CC1=CN=C(NC(=O)CCC2=CC3=C(C=C2OC(C)C)OC(=O)C=C3C)S1
C24H30O7
COC1=CC2=C(C(OC)=C1OC)C1=C(C=C(OC)C(OC)=C1OC)[C@@H]1OC[C@H](C2)[C@H]1C
C37H44N4O6
COC1=CC2=C(C3=CC=C(N[C@H](C(=O)NCCCN4C=CC5=CC=CC=C54)C(C)C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC
C15H26O
C=C[C@@]1(C)CC[C@@H](C(C)(C)O)C[C@@H]1C(=C)C
C21H25N3O4S2
CCOC(=O)NC(=S)NC1=C(C(=O)OCC)C2=C(CN(CC3=CC=CC=C3)CC2)S1
C15H25NO2S
CC(C)[C@@]1(O)CC[C@@](C)(N=S)[C@@H]2CC[C@@](C)(O)C=C21
C29H35NO8
C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=C(OC)C=C3)NC(=O)[C@]23OC(=O)OC=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@@H]1O
C22H20N2O5
COC1=CC=C2C=NN(CC3=CC(=O)OC4=C(C)C(C)=CC=C34)C(=O)C2=C1OC
C38H60O10
CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@@]2(C)[C@@H](O)C[C@H](O)[C@]3(C)[C@H]4CC=C5[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@@H]23)O[C@H]1C
C21H31N3O7
COCCNC(=O)NC[C@H]1O[C@@H]2C[C@@H](CC(=O)NCC3=CC=C(OC)C=C3)O[C@@H]2[C@@H]1O
C21H18O5
COC1=CC=CC2=C1[C@@H](OC)O[C@]21OC2=C3C1=C(O)C=CC3=CC(C)=C2
C20H20N2O3
C[C@@H]1OC=C2C(=O)N3CCC4=C(NC5=CC=CC=C45)[C@@H]3C[C@H]2[C@@H]1C=O
C42H50N4O4
C/C=C1/CN(C)[C@H]2CC3=C(NC4=CC=CC=C34)[C@@H](C3=CC=C4C5=C(NC4=C3)[C@]3(C(=O)OC)C[C@H]4C[C@@H](CC)[C@@H]3N(CC5)C4)C[C@@H]1[C@H]2C(=O)OC
C7H8O4
O=C1C=C(CO)[C@H](O)[C@@H]2O[C@H]12
C58H88O11S.Na
C[C@@H]([C@H]1CCC2C3=C(CC[C@@]21C)[C@@]12CO[C@@](O)([C@@H](O)C1)C(C)(C)C2[C@@H](OS(=O)(=O)[O-])C3)[C@H]1C[C@@H]2C[C@@](C)(OC2(C)C)[C@H](CC[C@@H](C)[C@H]2CCC3C4=C(CC[C@@]32C)[C@@]2(C)C[C@H](O)C(=O)C(C)(C)C2=CC4)O1.[Na+]
C24H21NO7
COC1=C(C=O)C(O)=CC2=C1[C@H]1OC3=CC4=CC(C)=NC=C4C(OC)=C3[C@H](O1)[C@H]2C(C)=O
C27H32ClNO6
COC1=CC(OCC(=O)NC2=CC=CC=C2Cl)=CC2=C1C(=O)O[C@@H](C)CCCC(=O)CCCCC2
C48H92O6
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C
C14H22O5
CCCCCC[C@H](O)C1=CC(OC)=C(CO)C(=O)O1
C22H20O4
COC1=CC(O)=C2C3=CC=C(O)C=C3CCC2=C1CC1=CC=C(O)C=C1
C15H22O3
CC1=CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@H]12
C28H38O3
CC1(C)CCC[C@@]2(C)C3=C4C(=CC[C@H]5C(C)(C)CCC[C@]45C)C(=O)OC(=O)C3=CC[C@@H]12
C93H161N21O25
C/C=C(\NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@@H]1CCCN1C(=O)/C(=C/C)NC(=O)C[C@@H](O)CCCC)C(C)C)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)N[C@H](CCN)C(=O)N[C@H](CCCCN)C(=O)O[C@@H]1C
C15H22O2
CC1(C)CCC[C@]2(C)[C@H]3C(=O)OCC3=CC[C@@H]12
C28H40O7
COC(=O)CCC(C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O
C55H106O6
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC
C15H18O6
C[C@H]1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3C[C@@H](O)C3=C[C@@H](OC3=O)[C@@H]21
C29H40O7
C[C@@H](CC[C@@]1(C)[C@H](C)[C@H](O)C[C@@]2(C)C(COC(=O)/C=C/C3=CC=C(O)C(O)=C3)=CCC[C@H]12)CC(=O)O
C27H31NO6
COC1=CC2=C(CCC(C)(C)O2)C2=C1C(C)=C(CC(=O)N[C@@H](CO)CC1=CC=CC=C1)C(=O)O2