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BASF-AI
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CoconutSMILES2FormulaBM

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chemistry
coconutdb
SMILES
chemteb
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formula
stringlengths
1
25
smiles
stringlengths
1
660
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O=C(NCCN1CCCCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2[NH+]=C(NC3=CC=C4OCOC4=C3)S[C@@H]21
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(N)=NC3=O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
C11H11NO3S2
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C24H32O8
C=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)OC=C2[C@H](C/C=C(\C)COC(C)=O)OC(=O)C[C@H]21
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C[N+]12CCCC[C@@H]1[C@H](CBr)CCC2.[I-]
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CCCCCCCCCCC[C@H](/C=C/C(=O)O)CNC
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3C10H20O2.Al
CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].CCCCCCCCCC(=O)[O-].[Al+3]
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CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
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C22H21NO2
C[C@H](NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)O
C82H95NO9
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C32H51NO7
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COC1=CC=C(C(CC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)C=C1
C35H36N2O9
COC1=CC=C([C@@]23OC4=CC5=C(OCO5)C(OC)=C4[C@]2(O)C(=O)[C@@H](C(=O)N2CCC[C@H]2NC(=O)C(C)C)[C@H]3C2=CC=CC=C2)C=C1
C18H21ClN4O2S
CC[C@H]1CN(C(=O)C2=CC=NC(Cl)=C2)CC[C@H]1CC(=O)NC1=NC=CS1
C13H13Cl5N2O4
CC(C)OC(=O)N[C@H](OC(=O)NC1=CC=C(Cl)C(Cl)=C1)C(Cl)(Cl)Cl
C17H30O3
CCCCC[C@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC
C18H22ClN5O4
CN1C(=O)C2=C(N=C(NCCOCCO)N2CC2=CC=C(Cl)C=C2)N(C)C1=O
C33H47NO13
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@@](O)(C[C@@H](O)C[C@@H]3O[C@@H]3C=CC(=O)O1)C[C@H](O)[C@H]2C(=O)O
C79H93NO7
COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@H]([C@@H](O)[C@@H]4C=CC[C@@H](C5CCCC5)C4)[C@H]4C[C@]56CC[C@@]7(CCC[C@H]7CC7=CC=CC8=C7CC#CC7=C[C@@H]9[C@@H](CC%10=CC=C(C=C%10)C8)C[C@@H]8CC[C@@]7(CCC7=CC=CC(=C7)[C@H]5[C@@H]4C[C@H]3[C@H]2[C@@H]1CO)C[C@@H]89)C6
C24H22N6O4
C[C@]1(N)N[C@H]2N(C1=O)C1=CC=CC=C1[C@]21C[C@H]2C(O)=N[C@](C)(O1)C1=NC3=CC=CC=C3C(=O)N12
C12H15N3O2
O=C1CO[C@H]2CN(CC3=CC=CN=C3)C[C@H]2N1
C30H27Br2N3O6
COC1=CC(/C=C(/NC(=O)C2=CC=C(Br)C=C2)C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)=CC(Br)=C1OC(C)=O
C89H99Cl2N9O33
CCC(C)CCCCCCC(=O)NC1C(OC2=C3C=C4C=C2OC2=CC=C(C=C2Cl)C[C@H]2/N=C(\O)[C@H](N)C5=CC=C(O)C(=C5)OC5=CC(O)=CC(=C5)[C@H](/N=C/2O)/C(O)=N/[C@H]4/C(O)=N/[C@H]2/C(O)=N/[C@H](/C(O)=N\[C@H](C(=O)O)C4=CC(O)=CC(OC5OC(CO)C(O)C(O)C5O)=C4C4=CC2=CC=C4O)[C@H](OC2OC(CO)C(O)C(O)C2NC(C)=O)C2=CC=C(O3)C(Cl)=C2)OC(CO)C(O)C1O
C113H182O8
C=C(C)[C@H](C)CCC(=C)[C@H](C)CC[C@](C)(O)[C@@H]1CC[C@@H]([C@@](C)(CC[C@H](C)C(=C)CC[C@H](C)C(=C)C)O[C@H](CCCCCCCCCCCCCCCCCCCCCC2=CC(OC)=CC(OC)=C2O)[C@@H](CCCCCCCC)O[C@@H]2CC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C3=C(C)CCCC3(C)C)=C(C)C2=O)O1
C9H15Br3O
CCCCCC[C@H](Br)C(=O)C(Br)Br
C31H28N2O3
CCCC1=CC=C(C(=O)[C@H]2[C@@H](C(C)=O)N3C4=CC=CC=C4C=C[C@H]3[C@@]23C(=O)NC2=CC=CC=C23)C=C1
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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. This dataset is a subset of BASF-We-Create-Chemistry/CoconutSmiles2NameBitextMining with 5000 samples.

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