task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCn1ccc2ccc(NC(=O)C[C@H]3C=CCC3)cc21
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(C)[nH]c2cccc(c12)C(=O)N1C[C@@H](N(C(=O)CC1)CC1CC1)C(C)C
### Response:
Cc1nc2c(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)cccc2[nH]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[C@@H](C)C(=O)NC
Fragment 2: [1*]C(=O)[C@@]1(C)CC1(Cl)Cl
### Response:
CNC(=O)[C@H](C)CN(C)C(=O)[C@@]1(C)CC1(Cl)Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1cc(NC(=O)NCCC(N)=O)ccc1OCC(F)(F)F
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc2c1NC[C@]1(CCOC1)N2)C
### Response:
Cc1ccc2c(c1)N[C@@]1(CCOC1)CN2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(C(=O)Nc2ccccc2N2C(CCC2)=O)c1)CN1C(CCC1)=O
### Response:
O=C(Nc1ccccc1N1CCCC1=O)c1cccc(CN2CCCC2=O)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(Cc1cccc2cccnc12)Nc1ccc2nc(C3CC3)oc2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)C1([C@@H](N)c2cnccn2)CCCCCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FC(F)(F)c1ccccc1NNC(=S)NC[C@H]1CCCO1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCC2=c3cc(F)ccc3=[NH+]C2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)(C)NC(=O)N/N=C\c1[nH]ncc1Br
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1sc([14*])nc1C
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
Cc1nc(-c2ccccc2)sc1CNC(=O)C(=O)Nc1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CCCC(=O)N2CCCC2(C)C)cc1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1cc([N+](=O)[O-])ccc1NCc1nc(-c2ccccc2)cs1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1[nH+]ccn1CC(=O)N/N=C\c1cc(Br)cs1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H]2CC3(CCC)C[C@@H](CC1([NH3+])C3)C2
### Response:
CCCC12C[C@@H]3C[C@@H](CC([NH3+])(C3)C1)C2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1cccc(CS(=O)(=O)N2CCC(OC[C@@H]3CCCO3)CC2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH3+]CC1(CCOCC1)[C@H](CC)C
### Response:
CC[C@H](C)C1(C[NH3+])CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1cc(Cl)c(C)cc1NC(=O)c1ccc(=O)n(c1)C
### Response:
COc1cc(Cl)c(C)cc1NC(=O)c1ccc(=O)n(C)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(=O)c(C(=O)NO[C@@H]2CCCCO2)nn1-c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC[C@H]1C(=O)NC(=O)C[C@H]1c1ccc(CC)s1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(C)(C)C[C@H](C)Nc1ccc([N+](=O)[O-])nc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCOC(=O)c1cnc(S[C@H](CC)C(=O)[O-])nc1N
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)Cc1[nH]nc2c1[C@H](c1ccoc1)C(C#N)=C(N)O2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](Cc1csc(-c2ccc(C(N)=O)cc2)n1)C1CCC(CO)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(C(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3sccc32)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)Nc2ccc(CCC)cc2)occ1
### Response:
CCCc1ccc(NC(=O)c2ccco2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(Cl)c(C(=O)N2CCCC[C@H]2C)nn1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(C=C2C(N(C)C(N(C)C2=O)=O)=O)cc1OCc1c(Cl)cccc1Cl
### Response:
CN1C(=O)C(=Cc2cccc(OCc3c(Cl)cccc3Cl)c2)C(=O)N(C)C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cnn(Cc2ccccc2)c1)c1ccccc1Br
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCOC2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1)/C(=C\C(NCc1cccc(NC([C@@H]2CCCO2)=O)c1)=O)C
### Response:
C/C(=C/C(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1CN(C)C(=O)CSc1nnc(-c2cccs2)n1C1CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1ncc([C@H](O)[C@H]2CCC[C@H](S(C)(=O)=O)C2)c1N
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCNC(=O)CN(C)c1cc(C)c(N)c(C(=O)OC)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1CCNC(=O)C[S@](=O)C1CCCCC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nnc([14*])o1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)C(=O)NC[C@H](O)c1ccc(N(C)C)cc1)c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCC(C)(C)C[NH2+]C
Fragment 2: [3*]OCCCC(C)(C)C[NH2+]C
### Response:
C[NH2+]CC(C)(C)CCCOc1cc(C)ccc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O[C@H]1CCCCC[C@H]1n1cc(-c2ccccc2Cl)cn1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1cc(ccc1)NC1CCCC(C=1Cl)=O)(F)F
### Response:
O=C1CCCC(Nc2cccc(C(F)(F)F)c2)=C1Cl |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
C#CCN(C(=O)Nc1cc(Cl)ccc1Cl)[C@H]1CCS(=O)(=O)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](N[5*])C(Cl)(Cl)Cl
Fragment 2: [1*]C(=O)c1cc2ccccc2oc1=O
### Response:
O=C(N[C@H](N1CC[NH+](Cc2ccccc2)CC1)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cnn([9*])c1C
Fragment 2: [5*]N1CCCC[C@@H]1[13*]
### Response:
Cc1c(C(=O)N2CCCC[C@@H]2c2nnc3n2CCCC3)cnn1C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1cc(OCC(=O)NC[C@@H](c2occc2)O)ccc1)N
### Response:
NC(=O)c1cccc(OCC(=O)NC[C@H](O)c2ccco2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCC[C@H](C)C1Nc1ncc(Br)cn1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(C(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc([C@H](C)NC(=O)CC(C)(C)C)cc1OC
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1noc(CC)c1CNC(=O)c1cc(SC)ccc1[N+](=O)[O-]
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@H](CO)c1ccc(OC)cc1)(C)C(Nc1sc(nc1)-c1ccccc1)=O
### Response:
COc1ccc([C@@H](CO)N(C)C(=O)Nc2cnc(-c3ccccc3)s2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](c1ccccc1)[C@@H]1CCCN1C(=O)c1cc(C#N)cs1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1onc2cc(C)c(Cl)cc12
Fragment 2: [16*]c1ccccc1
### Response:
Cc1cc2noc(-c3ccccc3)c2cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc2sc(cc2c(Nc2ccc(cc2)N(CC)CC)n1)C
### Response:
CCN(CC)c1ccc(Nc2ncnc3sc(C)cc23)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)NCCc1ccc(S(=O)(=O)Oc2ccccc2C(F)(F)F)s1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])c(Cl)c1
Fragment 2: [16*]c1ccc([16*])c(Cl)c1
### Response:
O=C(NC[C@H]1CSCCS1)Nc1ccc(N2CCCCC2)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]C[C@@H]1CSc2ccccc21
Fragment 2: [5*][NH2+]C[C@@H](C)CCCl
### Response:
C[C@@H](CCCl)C[NH2+]C[C@@H]1CSc2ccccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(COC)nn2[C@@H]1c1ccc2c(c1)OCCCO2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(c1)COC1CCN(CC1)C(=O)c1c([N+](=O)[O-])ccc(C)c1)F
### Response:
Cc1ccc([N+](=O)[O-])c(C(=O)N2CCC(OCc3ccccc3F)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc2ccccc12)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2NC(=O)c1ccco1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(n(c2c(c(c(cn2)CC)OCC)c(n1CC(Nc1cc2OCOc2cc1)=O)=O)C)=O
### Response:
CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC=C
Fragment 2: [5*]Nc1ccc([N+](=O)[O-])cc1C#N
### Response:
C=CCNc1ccc([N+](=O)[O-])cc1C#N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(S(=O)(=O)Nc2cc(c(c(c2)C)O)S(=O)(c2ccc(cc2)OC)=O)c1
### Response:
COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccccc3)cc(C)c2O)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1cnc2sc(C(=O)Oc3ccc(Br)cc3)c(C)c2c1=O
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N(CC[C@H]1CCCCO1)C)(=O)[C@@H]1N=NC(Cn2ccc3c2cccc3)=C1
### Response:
CN(CC[C@H]1CCCCO1)C(=O)[C@H]1C=C(Cn2ccc3ccccc32)N=N1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[NH2+]C1CCN(C(=O)C2(C)CCCC2)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CCC([15*])CC1
Fragment 2: [4*]Cc1ccccc1
### Response:
CCOC(=O)C1CCC(N2CCC[NH+](Cc3ccccc3)CC2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc([C@H]2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccccc1NC(=O)[C@]1(C)Sc2ccccc2NC1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1cccc(C2(CNCc3cnc(N4CCOCC4)nc3)CCCCC2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N1CC(=Nc2c1cccc2)O)NCC(=O)N[C@@H](c1ccccc1)C(=O)[O-]
### Response:
O=C(CNC(=O)N1CC(O)=Nc2ccccc21)N[C@H](C(=O)[O-])c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]N1CCC[C@@H]([15*])C1
### Response:
CCOC(=O)N[C@@H]1CCCN(C(=O)/C=C/c2ccc(C#N)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1NC(=O)[C@H]2COCCN12
Fragment 2: [16*]c1ccc(OC)c(Cl)c1
### Response:
COc1ccc([C@@H]2NC(=O)[C@H]3COCCN32)cc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c(CCC(=O)NC2CC2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(I)c1O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H](CNC(=O)NCc1ccncc1)[NH+](C)C1CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]([C@@H](C)O)N1C(=O)c2ccccc2S1(=O)=O
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(NC(=O)COc2ccc(Oc3ccccc3)cc2)cccc1C(=O)N1CCCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc(S(=O)(=O)N2CC(NS(=O)(=O)N(C)C3CCCCC3)C2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1cc(Br)c(CCNC(=O)C2CCCC2)cc1OC
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2OCCC(C)C)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](c2ccccc2S1)COc1c(C)c(ccc1C)N
### Response:
Cc1ccc(N)c(C)c1OC[C@@H]1CSc2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncc([16*])c(C)n1
Fragment 2: [6*]C(N)=O
### Response:
Cc1nc([C@H]2CCC[NH+](C)C2)ncc1C(N)=O |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC1([C@]2(C)C(=N)NC(=O)N2C2CC2)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)[C@H]1CC[C@H](NC(=O)N2CCN(Cc3ccncc3)CC2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CC[C@](C#N)(C[C@@H]2Cc3ccccc3S2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CN(C)c1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cc(C(=O)C[C@H]2CCC[NH+]2CCOc2ccc(F)cc2Cl)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNC(=O)[C@@H]1CCC(=O)N(c2ccc(C)cc2)[C@H]1c1cccs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC[C@@H](C)C1
Fragment 2: [4*]CCN[5*]
### Response:
Cc1c([N+](=O)[O-])cc(C(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1ccc(S(=O)(=O)Nc2cc3c4c(c2)CC(=O)N4CCC3)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)CCCCl)cc21
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc2ccccc12
Fragment 2: [4*][C@@H]([8*])CN[5*]
### Response:
C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc(F)c1)c1cccc2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(OCC(=O)N/N=C2\CCCc3ccccc32)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=S(=O)(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(C(F)(F)F)cc1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C[NH+]2C[C@H](C)C[C@H](C2)C)c([nH]c2c1cccn2)C(C)C
### Response:
CC(C)c1[nH]c2ncccc2c1C[NH+]1C[C@H](C)C[C@@H](C)C1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cccc(N2CCN(Cc3cccc(N)[nH+]3)CC2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1[nH]c(Cc2ccc([N+](=O)[O-])cc2)nc2scc(-c3ccccc3)c12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1c(F)cccc1-n1nnc(C(=O)NCc2ccccn2)c1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(OC(C)=O)cc1
### Response:
No |
Subsets and Splits
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