task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1C(=O)CC[C@@]2(CN(c3nc(OC)nc(c3)OC)CC[NH+]2C)CC1
### Response:
COc1cc(N2CC[NH+](C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cn(C[C@@H](C[NH2+][C@@H](C)Cn2cc(C)cn2)O)nc1
### Response:
Cc1cnn(C[C@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCN(C1=O)c1ccc(cc1OC)NC(Nc1c(C(F)(F)F)cccc1)=O
### Response:
COc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCCCC1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1cn2ccccc2n1)NCc1ccccc1Cn1ccnc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN1CCC[C@@]2(CC[NH+](Cc3ccc4c(c3)Cc3ccccc3-4)C2)C1=O
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cnc(F)cc1)C(=O)N1CCC[C@@H](NC(CC)=O)C1
### Response:
CCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(F)nc2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CCC[NH+]1C1CCN(Cc2ccc(F)c(Cl)c2)CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(C(N)=O)CCN(c2nc(ccn2)N2CC[C@H](C2)O)C1
### Response:
NC(=O)C1CCN(c2nccc(N3CC[C@@H](O)C3)n2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)C[C@@H]([NH+]1CCCC1)CNc1nccn(c1=O)CC
### Response:
CCn1ccnc(NC[C@@H](CC(C)C)[NH+]2CCCC2)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H]1CN(C[C@@H](C)O1)c1ccnc(n1)C(C)(C)C
### Response:
C[C@@H]1CN(c2ccnc(C(C)(C)C)n2)C[C@H](C)O1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c2c(cc3c1oc(=O)c1ccccc13)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO2
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1([C@@H](C)CN(C1)c1ccc2c(ccc(c2)C#N)n1)C
### Response:
C[C@H]1CN(c2ccc3cc(C#N)ccc3n2)C[C@@H]1C |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCOC(=O)c1sc2nc(-c3oc4ccccc4c3C)[nH]c(=O)c2c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC(=O)N([10*])[C@@H]2CS(=O)(=O)C[C@@H]21
Fragment 2: [16*]c1ccc(CC)cc1
### Response:
CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C[C@H](O)c1c(F)cccc1F)c1ccccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(CC(N1CC[C@H]2CC(N(CCNC(C)=O)CC[C@H]2C1)=O)=O)(C)C
### Response:
CC(=O)NCCN1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)ccc1O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)(CNC(=O)CC[C@H]([NH3+])c1ccccc1)S(C)(=O)=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O[C@H](C1CC[NH+](Cc2c(Cl)nc3ccccn23)CC1)C(F)(F)F
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2=O)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(-c2cc(C(=O)NC[C@@H]3CCOC3)c3ccccc3n2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCc1ccc([C@H](O)c2sccc2C)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)N1Cc1nc(C)cs1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCS2(=O)=O)cc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C=C2CCCCC2)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COCC[C@](C)(O)C1(C[NH3+])CCC(C)(C)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](CO)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(Nc1nc[nH]n1)c1ccccc1-c1ccc(C(F)(F)F)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CCC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCCS(=O)(=O)[N-]c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C)cc1
Fragment 2: [16*]c1ccc(C)cc1
### Response:
Cc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(Cl)c1
Fragment 2: [1*]C(=O)[C@H](C)O[3*]
### Response:
C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(CC(NN2C(=S)S/C(=C\C3=c4c(cccc4)=[NH+]C3)C2=O)=O)cc1
### Response:
O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccccc1S(=O)(=O)C(C)C
Fragment 2: [1*]C(=O)N([5*])C
### Response:
CSC[C@@H](C)N(C)C(=O)Nc1ccccc1S(=O)(=O)C(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=C(C(=O)N[C@@H](C)c2cccc(OC(C)C)c2)C(=O)OC1(C)C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCC(=O)N1CCNc1c(F)cc([N+](=O)[O-])cc1Br
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H]3C[C@H]3C)CC1)N2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(c1cc(C[NH3+])ccn1)C1CCCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)CCc2csc(NC(=O)c3ccccc3)n2)cc1Cl
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)CCCC3=O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CC)N(C)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(C(=O)C2CCCC2)CCO1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH+]1CC[C@@H](N(C)C(=O)COc2ccc(Cl)c(Cl)c2)[C@H](C)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COCCCOc1cc(C)ccc1CNC(=O)N1CCCC1(C)C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@H]([NH2+]C[C@H](O)C1CCOCC1)c1ccc(F)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NNc1cccc(Cl)c1)[C@H]1CCC[C@H](C(F)(F)F)C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@H](Cc1ccsc1)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C(=O)c1cccnc1)[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)n(C2CC2)c(C)cc1C(N(Cc1c(ccc(OC)c1)OC)C1CC1)=O
### Response:
COc1ccc(OC)c(CN(C(=O)c2cc(C)n(C3CC3)c2C)C2CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCN(CC(N)=O)C(=O)C1CCN(C(=O)c2ccoc2)CC1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)[C@@]1(CC)O[C@]12CC[C@H](C)C2
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CSCc1cccc(Cl)c1)/N=C1/NCCS1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc([16*])cc1
Fragment 2: [3*]Oc1ccc(S(=O)(=O)N[5*])cc1
### Response:
Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(=O)Nc1ccc(-c2nnc(-c3ccccc3C)o2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCO
Fragment 2: [16*]c1ccccc1
### Response:
O=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(CCO)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC=C
Fragment 2: [7*]Cc1ccccc1[N+](=O)[O-]
### Response:
C=CCN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCC(C)(C)c1cccs1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(OC)c2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=C(CN1CCN(C(=O)CC(F)(F)F)CC1)N1CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+](Cc1ccc(-c2[nH]c(cc(-c3ncccc3)n2)=O)cc1)C)c1nccnc1
### Response:
C[NH+](Cc1ccc(-c2nc(-c3ccccn3)cc(=O)[nH]2)cc1)Cc1cnccn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(Cl)c1
Fragment 2: [1*]C(=O)N[5*]
### Response:
NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CCCN([5*])C1
Fragment 2: [1*]C(=O)CC
### Response:
CCC(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCCC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*][NH+]1CCCC[C@@H]1C
### Response:
C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(C(C)(C)C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(-c2cccs2)csc1NC([C@@H]1N(CCC1)C(C1CC1)=O)=O
### Response:
O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CCCN1C(=O)C1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1cn2ccsc2n1)Nc1nc2ccc(Cl)cc2s1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(/C=C2/Oc3c(C2=O)ccc(OCC(Nc2c(OC)ccc(c2)C)=O)c3)cccc(OC)c1
### Response:
COc1cccc(/C=C2/Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)n12
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCC(=O)Nc1ccncc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Cl)cc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(F)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [1*]C(=O)[C@H]1CCCN([5*])C1
### Response:
C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
[NH3+][C@H](Cc1c(F)cccc1F)[C@H]1CCCOC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH2+]C[C@H]1CCCC[NH+]1[C@H](C)c1cc(F)ccc1O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)[NH+]1CCC[C@@H]1c1ccsc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1c(OCc2ccccc2)ccc2cc[nH]c12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(scc1)C(=O)N1CCC(NC(=O)c2cccnc2)CC1
### Response:
O=C(NC1CCN(C(=O)c2cccs2)CC1)c1cccnc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)c1c(F)cccc1F
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CCO[3*]
Fragment 2: [1*]C(=O)CC[4*]
### Response:
O=C(CCOc1ccc(F)cc1)N1CCC[C@@H]1Cn1cccn1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C(OC)=O)ccc1/N=C1/N(C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)C
### Response:
COC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([C@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccc(F)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc([16*])cc1
Fragment 2: [4*][C@H]([8*])CN[5*]
### Response:
COC(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C/[NH+]=C(/NCc1ccnn1C)NCC(C)(C)[NH+]1CCC[C@H](C)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)[O-])nccc1-n1ccnc1
### Response:
O=C([O-])c1cc(-n2ccnc2)ccn1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)N[C@H]1CCCN(CC(=O)NC2(c3ccccc3)CCC2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN[C@@]1(C#N)CCC[C@H](SCc2ccccc2C)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc([C@H](O)CN[C@@H](C)c2ccc(F)cc2Cl)cc1OC
### Response:
No |
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