task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cc2n(n1)CCCN(C(=O)[C@H]1CCOC(C)(C)C1)C2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2c(c1)OCO2
Fragment 2: [15*]C12CC3CC(CC(C3)C1)C2
### Response:
O=C(Nc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CNS(=O)(=O)c1cccc(NC(=O)/C=C(/C)C(C)(C)C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1Cc1nnc(NC(=O)C[C@H]2C[NH2+]CCO2)s1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1N1CCCN(C(=O)[C@@H](O)c2ccccc2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]42)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2SCC(Nc2cc(C(=O)Nc2ccnn2CCCC)c1)=O
### Response:
CCCCn1nccc1NC(=O)c1ccc2c(c1)NC(=O)CS2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1COCCN1S(=O)(=O)c1cc(C)c(F)cc1F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
NC(=O)c1cc(OC2CCN(Cc3nccn3C(F)F)CC2)ccn1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc([N+](=O)[O-])c1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=C(NCCC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)c1ccc(Br)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
CCc1ccc(CC)c(NC(=O)C(=O)NCc2ccc(N(C)C)cc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCC[C@H]1CCC[NH+](CCCS)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1[C@@H](C#N)NC(=O)c1cc2cccc(Cl)c2o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc(C[C@@H](c2ncc(cc2)F)[NH2+]C)c1Br)F
### Response:
C[NH2+][C@@H](Cc1cc(F)ccc1Br)c1ccc(F)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cn1cc(NC(=O)[C@H]2CCCc3sccc32)c(-c2ccccc2)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#C/C(=C\c1ccccc1OCc1cccnc1)C(=O)NCc1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCC(C)(C)C(=O)NC[C@H](c1cccs1)[NH+]1CCC(C)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@H](COC)Nc1ccc(C#N)c(N)c1
### Response:
5 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [1*]C(=O)c1ncccc1[16*]
### Response:
CC[NH+](C)C[C@@H]1CCN(C(=O)c2ncccc2C(F)(F)F)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccc(O[C@H](C)C(=O)Nc2cccc(C(N)=O)c2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(NC(=O)C(=O)NCc2ccccc2C)c(Cl)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOC(=O)c1cccc(NC(=O)CSc2nc3cccnc3[nH]2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)/C(C#N)=C(/[O-])C1=NN(c2cc(C)ccc2C)C(=O)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
Fragment 2: [16*]c1ccccc1
### Response:
C[C@@H]1Sc2ccc(S(=O)(=O)CCC(=O)N[C@H](C)c3ccccc3)cc2NC1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[P@]1(=O)C(c2ccccc2)=NN(c2ccccc2)C[C@@H]1c1ccccc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccc(/C=C/C2=[NH+]CCN2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC[C@@H]2[C@H]1[NH2+][C@@H](C(=O)NCc1cnn(c1)C)CC2
### Response:
Cn1cc(CNC(=O)[C@H]2CC[C@@H]3CCCC[C@@H]3[NH2+]2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COC(=O)CN(C(=O)c1ccc(Cl)cc1)n1c(C)ccc1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc(C(=O)[C@H](C)Sc2nnc(-c3ccc4c(c3)OCO4)o2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(C)C)c(OCCn2c(C[NH+]3CCOCC3)nc3ccccc32)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)c1nc([14*])no1
Fragment 2: [5*]NCC
### Response:
CCNC(=O)N[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cn1cc[nH+]c1[14*]
Fragment 2: [5*]N1CCC[C@@H]([15*])C1
### Response:
Cc1ccc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccccn3)C2)nn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1ccc(OCC(=O)NCc2cccs2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCOC1(CNC(=O)C(=O)Nc2cccn(C)c2=O)CCCCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(cc1)NC(Nc1cn(nc1CC)C)=O)[C@H](C)OC
### Response:
CCc1nn(C)cc1NC(=O)Nc1cccc([C@H](C)OC)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(CN1C(=O)CC[C@@H](C)[NH3+])n1nnc(C(=O)[O-])c1
### Response:
C[C@@H]([NH3+])CCC(=O)N1CC(n2cc(C(=O)[O-])nn2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1nccs1)c1ncccn1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1c2cc(ccc2N(C(=O)C)C1)NC(c1cc(Br)oc1)=O
### Response:
CC(=O)N1CCc2cc(NC(=O)c3coc(Br)c3)ccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc(N[5*])cc1
Fragment 2: [12*]S(=O)(=O)c1ccc([16*])cc1
### Response:
Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(C[NH+]4CCCCC4)cc3)cc2)co1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cnc(CC)s1)CN[C@H](Cc1ccccc1)C1CC1
### Response:
CCc1ncc(CN[C@H](Cc2ccccc2)C2CC2)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1nnc(C2CC2)n1C)C(=O)c1ccc(Cl)cn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2cc(C(=O)NCC(C)C)on2)cc1OC
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCOC(=O)/C(=C/c1cc(C)c(O)c(C)c1)c1nccn1Cc1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1Cc1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1C=C[C@H]([15*])C1
Fragment 2: [6*]C(=O)[O-]
### Response:
O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1ccc(Cl)cc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1C[NH2+]CC[C@]12CSCCC2(C)C
Fragment 2: [16*]c1cccc(Cl)c1
### Response:
CC1(C)CCSC[C@]12CC[NH2+]C[C@H]2c1cccc(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccc(cc2n(c(CCNc2c(c(F)cc(OC)c2)[N+]([O-])=O)n1)C)F
### Response:
COc1cc(F)c([N+](=O)[O-])c(NCCc2nc3ccc(F)cc3n2C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1c(-c2ccccc2)n(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)C(=O)N[C@@H](CN2CCCC2=O)c2ccccc2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nnc2ccc(-c3noc(-c4ccc(C#N)cc4)n3)cn12
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2nc(N3CCN(C4C[NH2+]C4)CC3)nn2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(S(=O)(=O)N[5*])ccc1O
Fragment 2: [1*]C(=O)c1c(C)cccc1C
### Response:
Cc1cccc(C)c1C(=O)Nc1cc(S(=O)(=O)NC2CC2)ccc1O |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2C)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1nc(C)c(CNC(=O)CCCc2cc(C)sc2C)c1C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2nc(C(=O)NCCCN(C)C(c3ccccn3)=O)sc12
### Response:
CN(CCCNC(=O)c1nc2ccccc2s1)C(=O)c1ccccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCCC1)c1ccc(C[NH2+]Cc2cc[nH]n2)cc1
### Response:
c1cc(C[NH2+]Cc2ccc(N3CCCC3)cc2)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)N[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@H](C)C(=O)Nc1cccc(C(=O)N(C)C)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]N([5*])[C@H]1CCS(=O)(=O)C1
### Response:
CCOc1ccccc1C(=O)N(Cc1ccc(-c2cccc(Cl)c2)o1)[C@H]1CCS(=O)(=O)C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN(CC#CCNC(=O)CSC1CCCC1)Cc1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccnc1CN1CCO[C@@H](c2ccc(Br)cc2)[C@@H]1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1CCN(C(=O)NCc2cscn2)[C@H](C)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cnc([14*])cn1
Fragment 2: [9*]n1nc(C)cc1C
### Response:
Cc1cc(C)n(C[C@H](C)CNC(=O)c2cnc(Oc3ccccc3)cn2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(Nc1ccc(F)cc1)C(=O)N1C[C@H]2CCCC[C@H]2C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
N#Cc1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(CC1C[C@H]2CC[C@@H](C1)[NH2+]2)NCC1CCOCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(nc1)Oc1ccc(C(C)(C)C)cc1)C#N
### Response:
CC(C)(C)c1ccc(Oc2ncccc2C#N)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CC[C@H](Sc2nnc(-c3ccccc3Cl)n2C2CCCC2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCCc2cc(Br)ccc21
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
COc1cc(C(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)c([N+](=O)[O-])cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(-c2cccc(F)c2)sc1C(=O)N[C@H](C)C(=O)[O-]
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1ccc(cc1)NS(c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)(=O)=O)(F)F
### Response:
Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Oc1cccc(-c2nc([C@H]3CN4CCC[C@@H]4CO3)no2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)ccc1-c1c(C#N)c(=O)[nH]c(n1)SC
### Response:
CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC([C@H](Sc1nn2c(cc(nc2n1)C)C)C(N1CCCC[C@H]1C)=O)C
### Response:
Cc1cc(C)n2nc(S[C@H](C(=O)N3CCCC[C@H]3C)C(C)C)nc2n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)C(=O)NC[C@@H](C)c1ccc(F)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC(=O)NNC([6*])=O
Fragment 2: [4*]CC(=O)NNC([6*])=O
### Response:
CCCC(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc3ccccc3c2Br)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cscc1C[NH2+][C@H](C)CS(C)(=O)=O
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(CC(=O)N2CCN(Cc3ncccc3C)CC2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CN(C)C(=O)c2cnn3cccnc23)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1c(C)cccc1C)[C@H]1N(c2c(C)cccc2CC)C(=O)C[n+]2ccccc12
### Response:
CCc1cccc(C)c1N1C(=O)C[n+]2ccccc2[C@H]1C(=O)Nc1c(C)cccc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc2ccccc12
Fragment 2: [5*]Nc1ccnn1[9*]
### Response:
O=C(Nc1ccnn1Cc1cccc2ccccc12)c1cccnc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(OCNc2ccccc2C(=O)NCc2ccccc2)cc1C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1Cl
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@H](CNC(=O)N1CCO[C@@H](C#N)C1)Oc1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c1CC[C@]1(C2)CC(NC([C@H]1C(C)C)=O)=O
### Response:
CC(C)[C@@H]1C(=O)NC(=O)C[C@@]12CCc1ccccc1C2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H](NC(=O)N(C)CCC1CCN(c2cc[nH+]cc2)CC1)C(C)(C)C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]1CC[NH+](CC)C1
Fragment 2: [1*]C(=O)c1n[nH]c(C)n1
### Response:
CC[NH+]1CC[C@H](CNC(=O)c2n[nH]c(C)n2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1cc(C(=O)C(=O)N2CCCC[C@@H](N3CC[NH+](C)CC3)C2)cn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1[N+](=O)[O-]
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+](C1CCC([NH3+])CC1)[C@@H]1CCCC[C@@H]1O
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1c([C@@H]2[C@H](C(=O)[O-])CC(=O)N2C(C)C)cnn1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCOC2(CCCC2)C1
Fragment 2: [8*][C@H](O)c1ccc(Cl)cc1Cl
### Response:
O[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CCOC2(CCCC2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CSCC(=O)NNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(CC)C(=O)c1ccccc1NC(=O)NC1(CO)CCCC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCN([5*])CC1
Fragment 2: [5*]N(C)C
### Response:
CN(C)C(=O)N1CCN(C(=O)c2ccccc2N2CCOCC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(F)c1
Fragment 2: [5*]N1CCC([NH2+]C)CC1
### Response:
C[NH2+]C1CCN(c2ccc(OC)c(F)c2)CC1 |
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