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Datasets:
BASF-We-Create-Chemistry
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CoconutSmiles2NameBitextMining

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chemistry
coconutdb
SMILES
chemteb
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formula
stringlengths
1
139
smiles
stringlengths
1
1.53k
C6H14NO8P
N[C@@H](COP(=O)(O)OC[C@H](O)CO)C(=O)O
C24H35N7O4
CC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(N)=O)C1
C32H30O12
COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\C3=CC=CC=C3)OC2=C1OC
C24H27N3O3
COC1=CC=C2NC=C(CCNC(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C2=C1
C21H29N5O4
CC(=O)N1CCN(C(=O)C2=CC=C(N(C)C)C=C2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1
C22H34O4
CC(=O)O[C@]1(C)CCC/C(C)=C/CC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1
C15H22O3
C=C1C(=O)O[C@@H]2C[C@@H](C)C(CCC(C)O)=CC[C@H]12
C21H26N2O2
COC1=CC=C([C@H](CNC(=O)C2=CC=C(C)C=C2)N2CCCC2)C=C1
C32H41N5O7
CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C
C14H22ClO3P
CCCCCCCO[P@@](=O)(CCl)OC1=CC=CC=C1
C11H10N2OS
COC1=CC=CC2=C1N(C)C1=C2C=NS1
C17H22O5
CC1=C2CC[C@@](C)(O)[C@H]2C[C@]2(C1)C(=O)[C@@H]1C[C@@](O)(CO1)C2=O
C22H23N3O5
COC1=CC=C(OC)C(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)C3=CC=CC=C32)=C1
C43H58N4O12
CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(/N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(/C=N/N1CCN(C)CC1)=C(O)C4=C3C2=O
C34H46O10
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@@](C)([C@@H]23)[C@H]2C[C@H](OC)O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]12C
C23H32N2O8
CC(/C=C/C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\[C@@H](C)C(=O)C1=CC=C(N(C)C)C=C1
C24H26N2O5
COC1=CC=C(C2=CC(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)C4=CC=CC=C4)O3)=NO2)C=C1
C15H20O8
C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C
C43H66O5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCCCCC
C25H27N3O8
COCCC1=NOC(CCN/C(C)=C2\C(=O)C=C3OC4=C(C(C)=O)C(O)=C(C)C(O)=C4[C@@]3(C)C2=O)=N1
C15H14O4
OC1=CC=C([C@@H]2OC3=CC=CC=C3[C@@H](O)[C@H]2O)C=C1
C10H14O2
CC1=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1
C13H16O6
COC1=CC2=C(C(=O)CC[C@@H]2O)C(O)=C1[C@H](O)CO
C23H22O6
CCOC(=O)[C@@H](C)OC1=CC=C2C(=O)/C(=C/C=C/C3=CC=CC=C3OC)OC2=C1
C30H41N3O6
CCOC1=CC=C(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)C=C1
C22H20O8
C=C(CO)[C@@H]1CC2=C(C=CC3=C2O[C@H]2COC4=CC(O)=C(OC)C=C4[C@]2(O)C3=O)O1
C19H26N4O2
COC1=CC=CC(C2=CNC([C@@H]3COCCN3C3CCNCC3)=N2)=C1
C23H24O11
COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)OC2=C1OC
C22H23NO7
CCOC(=O)OC1=CC=C2C[C@H]3[C@@H]4C=CC(=O)[C@@H]5OC1=C2[C@@]54CCN3C(=O)OCC
C32H41N3O8
CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)C5=CC=CC([N+](=O)[O-])=C5)CC[C@]4(C)[C@@H]3CC[C@]12C
C27H30O17
O=C1C(O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12
C72H85N3O8S4
NC(N)C1=CC2=C3C=C1CSSC[C@@H]1C[C@@]4(/C=C/C(=O)CCC5=CC(=C(O)C=C5)OCCC5=CC(=C(O)C=C5)[C@@H]3CC(=O)C3=C(CC#C2)NC=C3)CC[C@H]2C[C@]3(O)C[C@H](CC[C@H]5CCC[C@@H]53)C[C@@H]3[C@@H](CSSC[C@]1(O)C4)[C@H](CO)C1=CC=CC=C1C[C@@H]23
C24H25N3O2
CC(=O)C1=CN(CCC(=O)NC2=CC=CC3=C2C=CN3C(C)C)C2=CC=CC=C12
C24H40O6
CCCCCCOC[C@H]1O[C@@H]2O[C@]3(CCCCC3)O[C@@H]2[C@H]2O[C@@]3(CCCCC3)O[C@H]21
C24H35N5O3
CC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC3=CC=CC=C3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
C27H31Cl2N3O5
O=C(NC1=CC(Cl)=CC(Cl)=C1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(C[C@@H]1CCCO1)[C@H]3C(=O)NC1CCCCC1
C33H44N4O2
COC1=CC=C(CN(CC2=CC=C(OC)C=C2)C[C@H]2C[C@@H]3CCN2C[C@@H]3C2=CC(C3CCCC3)=NN2C)C=C1
C10H12N2O5S
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1
C24H34O7
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@@H](OC(=O)[C@H](C)CC)C[C@@H]3O)[C@@H](OC(=O)C(C)C)[C@H]12
C18H14O6
COC1=CC=C2C(=C1)OC1=C2C(=O)OC2=C(OC)C(OC)=CC=C21
C30H30ClN3O6
O=C(NC1=CC=C(Cl)C=C1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CC1=CC=C2OCOC2=C1)[C@@H]3C(=O)NC1CCCCC1
C29H42O8
C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@@H]3OC(C)=O
C60H116O6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC
C27H38N2O9
CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C
C33H45NO5
COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)[C@H]1CC[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]13C)N(C)CC2
C23H22O6
C[C@@H]1OC2=CC3=C(C(O)=C2C1(C)C)C(=O)C1=CC(O)=C2OC(C)(C)C=CC2=C1O3
C14H22O2
C[C@H]1C(=O)CC=C2CC[C@H](C(C)(C)O)C[C@H]21
C14H17NO
CC(C)CCC1=NC2=CC=CC=C2C(=O)C1
C28H37NO9
COC1=C[C@]23CCCN2CCC2=CC4=C(C=C2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O)OCO4
C16H17NO4.ClH
Cl.O[C@@H]1[C@@H](O)C=C2CCN3CC4=CC5=C(C=C4[C@H]1C23)OCO5
C24H25N3O5
COC1=CC=CC=C1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)NC4=C(C)C=CC=C43)[C@@H]2C1=O
C53H102O6
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC
C18H22O6
C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1
C18H21NO4
C1=CC=C(CO[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2=CC=CO2)C=C1
C57H106O6
CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
C40H78O5
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
C15H16O9
O=C1C=COC2=CC(O)=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(O)=C12
C23H27ClN6O
CN1CCN(C2=CC=C(C3=NOC([C@@H]4CCCN4CC4=CC=C(Cl)C=C4)=N3)C=N2)CC1
C18H13N3O
NC1=CC=C2N=C3C=CC(=O)C=C3N(C3=CC=CC=C3)C2=C1
C44H84O6
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
C29H32N2O7
CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C\C=C/C=C/C(=O)NC2=C(O)CCC2=O)C2OC2C1=O
C27H29NO6
CC1(C)CCC2=C(C=C(OCC(=O)NC3=CC=C(CCO)C=C3)C3=C2OC(=O)C2=C3CCC2)O1
C30H50O
CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3C[C@H](O)[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C
C20H36O3
CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12
C30H30O11
CC1=CC(O)=C2C(=O)C[C@@](C)([C@@H]3OC(=O)C[C@H]3O)OC2=C1C1=CC=C2OC(C)(C3OC(=O)CC3C)CC(=O)C2=C1O
C28H46O
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C
C26H36O8
C=C1C(=O)[C@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O
C54H79N15O27
C[C@@H](O)CC(=O)N(O)CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN=C2C(NC(=O)CCC(N)=O)=CC3=CC(O)=C(O)C=C3N21)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)C(=O)O)[C@@H](C)O
C24H32O4
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C3=COC(=O)C=C3)C[C@H]3O[C@]132
C20H30O4
C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1
C23H23NO9
COC1=CC=C(/C=C2\OC3=CC(OCC(=O)N[C@H](C(=O)O)C(C)O)=CC=C3C2=O)C(OC)=C1
C48H80O16
C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO
C15H26O4
C=C1[C@H]2CC[C@](C)(O)[C@H](O)[C@H]2O[C@@H]1[C@H](O)CC(C)C
C29H36O16
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O
C52H73N15O13
CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C4=C(NC3=C2)N2C=NC(=C2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C4)NC1=O
C23H29N3O6
COC1=CC=C2C3=C(NC2=C1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC
C30H24O10
OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC2=C3[C@H]3C4=C(O)C=C(O)C=C4O[C@@](C4=CC=C(O)C=C4)(O2)[C@@H]3O)C=C1
C26H29NO9
COC1=CC(C(=O)O[C@@H]2CN(C)CC[C@@H]2C2=C(O)C=C(O)C3=C2OC(C)=CC3=O)=CC(OC)=C1OC
C32H48O10
CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H](C(C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)C1=CC=CC(O)=C1
C24H22N2O5
CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)NC1=CC=CC=C1C(N)=O)C(=O)O3
C20H28O4
C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12
C20H28O2
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12
C15H24
C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CCC[C@H]2C
C24H30O4
CC1=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COC1=CC=C2C=CC(=O)OC2=C1
C21H26N2O13S2
C=C[C@@H](C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C[C@]1(O)C(=O)NC2=CC=CC=C21
C15H14O2
OC1=CC=C2CC[C@@H](C3=CC=CC=C3)OC2=C1
C19H16NO
O=C(C1=CC=CC=C1)C1=CC=[N+](CC2=CC=CC=C2)C=C1
C26H28O6
COC1=CC(C2=COC3=C4C[C@@H]5[C@@H](CCCC5(C)C)COC4=CC(O)=C3C2=O)=CC=C1O
C18H21NO6
COC1=CC=C(C(=O)C(NC[C@@H](C)O)C2=C(O)C(=O)C=C(C)O2)C=C1
C30H46O4
C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O
C21H30N6O2
CNCC1=CN(C[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3C(=O)NCC2=CC=CC=C2OC)N=N1
C26H26O17
O=C(O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O
C22H21NO3
CC1=CC=C(C)C(N2COC3=CC=C4C5=C(CCC5)C(=O)OC4=C3C2)=C1
C19H22O5
C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@H]3[C@@H]1CC(=O)[C@H]2[C@H]3C(C)=O
C15H15ClN2O3
C[C@@]1(C(=O)O)C2=C(CCN1C(=O)CCl)C1=CC=CC=C1N2
C23H33NO7
CC(C)N(C(=O)CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1)C1=CC=CC=C1
C15H24O3
CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CO
C33H65NO3
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC
C15H26O3
C[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@H](O)C2
C45H86O6
CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC
End of preview. Expand in Dataset Viewer.

CoconutDB SMILES to Formula Bitext Mining

This dataset consists of two lists: one containing both isomeric and canonical SMILES strings, and the other containing the corresponding molecular formulas of chemical entities, sourced from CoconutDB. The primary task is to identify matching pairs between the SMILES strings and their molecular formulas. Each SMILES string from the first list should be accurately aligned with its corresponding molecular formula from the second list.

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Size of downloaded dataset files:
31.9 MB
Size of the auto-converted Parquet files:
31.9 MB
Number of rows:
621,631

Collection including BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining