task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c(S[11*])nc2c(c1=O)SCC2
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@H](C)C[C@@H](C)C4)c(F)cc3c2=O)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCN(c2ccc(Br)nc2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(OC)c1
Fragment 2: [10*]N1CCN([10*])C1=O
### Response:
COc1ccc(N2CCN(CC(=O)NC3CCCC3)C2=O)cc1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [15*][C@@H]1CS[C@@H](C)C1
### Response:
C[C@H]1C[C@H](Nc2ccc(SC(F)F)cc2)CS1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCCc1cc(NC(=O)N(C)[C@H]2CCN(c3ccccc3F)C2=O)n(C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CCCc1ccccc1C)C[C@@H]1CCOC1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1CCc2cc(CN(C[C@@H]3CCCO3)C(=O)NC(=O)C(C)(C)C)ccc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(OCC)C([C@H]([NH+](Cc2cn(C)c(=O)n(C)c2=O)CCC)C1)(C)C
### Response:
CCC[NH+](Cc1cn(C)c(=O)n(C)c1=O)[C@@H]1C[C@H](OCC)C1(C)C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1noc([C@@H](C)[NH+]2CC=C(c3cccc(OC)c3)CC2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSCc1cccc(NC(=O)N(C)c2c(C)noc2C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C/[NH+]=C(/NCc1cc(C)on1)NCc1cc(Br)cs1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCc1nc2n(n1)[C@@H](CC(=O)Nc1ccccc1OC)C(=O)N2
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2C(=O)[O-])cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)N2CCC3(CCCCC3)CC2)cc1S(C)(=O)=O
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H](C[C@H](N1C(=O)c1c(O)c2OC(C)(C)Cc2cc1)C)C
### Response:
C[C@@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)[C@H](C)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(C2=CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1ccccc1F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COCCN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@H]1c1[nH+]ccn1C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)Nc2n(C)ncc2/C(N)=N/O)cc(cn1)C
### Response:
Cc1cncc(C(=O)Nc2c(/C(N)=N/O)cnn2C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [4*][C@@H](CC)C(=O)[O-]
### Response:
CC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)[NH2+]C[C@]1(c2ccccc2Cl)CCC[C@@H]1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cnccc1C#N
Fragment 2: [4*]CCCN[5*]
### Response:
COc1ccc(Br)c(C(=O)NCCCNc2cnccc2C#N)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1snnc1CC
Fragment 2: [5*]N1CCC[C@H]([15*])C1
### Response:
CCc1nnsc1C(=O)N1CCC[C@H](c2nc3c(C)cccc3[nH]2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H]1C[NH+](CC(=O)NC2CCCCC2)CCS1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(C(OCC)=O)ccc1C)OC(N(C)C)=S
### Response:
CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1CCNC(c1c([n+](c2c(c(=O)n3c(n2)ccc(C)c3)c1)Cc1ccncc1)N)=O
### Response:
Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(N)[n+]3Cc3ccncc3)c(=O)n2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FCCC[NH+]1CCC[C@H](c2nncn2C2CC2)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N/N=C\c1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@H](C)C[4*]
Fragment 2: [3*]Oc1ccccc1Cl
### Response:
CC[C@H](NC(=O)NC[C@@H](C)Oc1ccccc1Cl)c1nc(C)cs1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC[NH+]1CCC[C@@H]1CNCc1cnn(-c2ccccc2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1)c1ccccc1O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(C)c(Cl)c1[C@@H]1CCC[NH+]1CCCS(C)(=O)=O
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1CCC(F)(F)F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=C(C)C[NH+](CC)Cc1ccc(Cl)c([N+](=O)[O-])c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNC(=O)c1ccc(C)c(NC(=O)CC2([NH3+])CCC2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1cc(NC(=O)NC[C@](C)(O)CCC(C)C)ccc1C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COC(=O)c1[nH]c(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1S(C)(=O)=O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([14*])[nH]n1
Fragment 2: [16*]c1ccc(OC)cc1
### Response:
COc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc(F)cc3)[nH]n2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccc(OC)cc1
Fragment 2: [7*]C1C(=O)NC(=O)N([10*])C1=O
### Response:
COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1cccs1)S(=O)(=O)CCc1ccccc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(=O)c1csc([14*])n1
### Response:
C[C@@H](NC(=O)c1csc(-c2cccs2)n1)[C@H]1CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H]([NH+](C)C)C[C@@H](C1)NC(=O)NCCc1ccc2c(c1)CCO2
### Response:
C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2ccc3c(c2)CCO3)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CCN(C(=O)Nc1ccccc1F)[C@H]1CCS(=O)(=O)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1ccc(-c2nc(CSCc3nnc(C4CC4)o3)co2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(c1cc(Cl)ccc1)(=O)NCC1(N2CCOCC2)CCCCC1
### Response:
O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1cccc(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(C[NH+]2CCCCC2)cc1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1F)c1ccnc(-c2ccsc2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N(C)c1cccc(NC(=O)N(CC2CC2)[C@@H](C)c2ccccc2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Clc1cccc(N2CCCC2)c1C[NH2+][C@H]1CCc2[nH]ncc2C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(I)cc1
Fragment 2: [5*]N[C@H]1CCCCC1(C)C
### Response:
CC1(C)CCCC[C@@H]1NC(=O)c1ccc(I)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2cccc(NCC3CC[NH2+]CC3)c2n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)[C@@H](C)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CSCN1[5*]
Fragment 2: [5*]Nc1ccc2ncccc2c1
### Response:
O=C(Nc1ccc2ncccc2c1)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)C3)nc2c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC1(C)CCSC[C@H]1N1C(=O)c2cccc(N)c2C1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCOC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)N1C[C@H]2CCCC[C@@H]2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNS(=O)(=O)c1cccc(CNC(=O)N(C)[C@H](C)c2ccco2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1ccc(cc1)NC(=O)c1ccccc1C)N/N=C/C=C/c1ccccc1
### Response:
Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC[C@H]1CCC[C@H](NC(=O)CC[S@@](=O)c2ccc3c(c2)OCCO3)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CSc2nnc(-c3ccccc3F)n2C2CC2)cc1F
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+]C[C@H](C)[C@H](C)n1cccn1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)CS(=O)(=O)Cc1cc(=O)n2ccccc2n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC
Fragment 2: [4*]Cc1ccccc1
### Response:
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(Cc1ccccc1)c1nccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [1*]C(=O)[C@@H]([4*])C
### Response:
Cc1cc(NC(=O)[C@H](C)SCc2ccccc2)on1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CC[NH+](C/C=C/CS)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(C)cc1[C@@H](C)NC(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC(=O)N=c1[nH]c2ccccc2[nH]1
Fragment 2: [16*]c1cccc(F)c1F
### Response:
O=C(Cc1cccc(F)c1F)N=c1[nH]c2ccccc2[nH]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OS(=O)(=O)c1cccc([N+](=O)[O-])c1C
Fragment 2: [8*]C(C)C
### Response:
Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cccc(C(C)C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(c1nn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-])=O
### Response:
CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(N2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)nc(C(C)C)[nH+]1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCOc1c(Br)cc(CN(C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1OC
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1ccccc1NCc1ncc(C(C)C)o1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CO[C@@H](C)C(=O)/N=c1\[nH]ccn1Cc1ccc(Br)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(C(C)C)C([C@@H](C1)[NH2+][C@H](C)COCC)=O
### Response:
CCOC[C@@H](C)[NH2+][C@@H]1CCN(C(C)C)C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(C)(C)C)nn(C)cc1/C=C(\C(c1cc(n(CC(F)(F)F)c1C)C)=O)C#N
### Response:
Cc1cc(C(=O)/C(C#N)=C\c2cn(C)nc2C(C)(C)C)c(C)n1CC(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(CNC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(/N=C(\[O-])COCC1CC1)c1ccccc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)NC2[C@H](C)CCC[C@H]2C)c(OC)c1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH+]cccc1[N-]S(=O)(=O)[C@@H](C)C(=O)[O-]
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C1NC([S-])=N/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](O)CN1CCN(C(=O)C[C@H](NC(N)=O)c2cccs2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CS(=O)(=O)C1CCCC1)NCc1cc(F)cc(F)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](C)[C@@H](C)N(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CCn1ncnc1)C(N[C@@H](C1CC1)c1ccc(Cl)cc1)=O
### Response:
O=C(CCCn1cncn1)N[C@H](c1ccc(Cl)cc1)C1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnc2c(S(=O)(=O)N[C@@H](C)c3ccccc3Cl)cccc2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCC[NH+](C)C1
Fragment 2: [5*]Nc1ccc([16*])c(F)c1
### Response:
C[NH+]1CCC[C@@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)Cc2ccccc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1Nc2[nH]nc(-c3ccccc3)c2[C@H](c2ccc(c(c2)OC)OCc2ccccc2)C1
### Response:
COc1cc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)ccc1OCc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1N(CC(=O)[O-])C(=O)C2(CCCCC2)N1C
### Response:
CN1C(=O)N(CC(=O)[O-])C(=O)C12CCCCC2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)Nc2c(ccc(c2C)N)C)ccc(cc1)SC
### Response:
CSc1ccc(C(=O)Nc2c(C)ccc(N)c2C)cc1 |
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