task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[NH+](CCc1cnn(c1)C)CC1CCCCC1)C
### Response:
CCC[NH+](CCc1cnn(C)c1)CC1CCCCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(Cl)cc1NC(=O)c1cc2ccccc2o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C(=O)Nc2sc3cc(C)ccc3n2)CN(CCC1)C(CCC)=O
### Response:
CCCC(=O)N1CCC[C@H](C(=O)Nc2nc3ccc(C)cc3s2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCCCC1NC(CN1c2c(OCC1=O)ccc(S(=O)(=O)N1CCCCCC1)c2)=O
### Response:
O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NC1CCCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)CCC
Fragment 2: [5*]N[C@H](C)C(C)C
### Response:
CCCC(=O)c1ccn(CC(=O)N[C@H](C)C(C)C)c1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@@H](ONC(=O)C1CCCC1)C(=O)N(C)c1ccccc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC1
Fragment 2: [1*]C(=O)N1CCC1
### Response:
CC(C)[C@@H](CNC(=O)N1CCC1)N1CC[NH+](C)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc2ccc(=O)oc2c1
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N[C@H](CC(=O)Oc1ccc2ccc(=O)oc2c1)c1ccc(C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C[NH2+]C(C)C)C[C@H]1COc2ccccc21
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(cnc1)C[C@@H](c1ccc(C(F)(F)F)cc1)O
### Response:
O[C@@H](Cc1cnccn1)c1ccc(C(F)(F)F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(C)cc(NC(=O)Cn2nnc(-c3ccc(F)cc3)n2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncon1
Fragment 2: [5*]N[C@H]([8*])c1ccc(Cl)cc1
### Response:
CC[C@H]1CCCC[C@H]1NC(=O)N[C@@H](c1ccc(Cl)cc1)c1ncon1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1CCC[C@H](NC(=O)N2CCOCC[C@@H]2C)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Nc1ccc2nc(CN3CCCc4ccccc43)oc2c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)c(O)c(C(=O)Nc2ccccc2N2CCOCC2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(F)cc(S(=O)(NCCCNS(C)(=O)=O)=O)c1)C
### Response:
Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCn1c(C)cc(CNCC[NH+]2CCCCC2)c1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)C(=O)CNC(=O)NCCOCC(=O)[O-]
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]12CN(C(c3n[nH]nc3)=O)CCN1C(=O)NC2
### Response:
O=C(c1cn[nH]n1)N1CCN2C(=O)NC[C@H]2C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(Cl)cc1Cl
Fragment 2: [1*]C(=O)C/C(C)=N/NC(=O)[C@@H]([8*])OC
### Response:
CO[C@@H](C(=O)N/N=C(\C)CC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
CC(C)C(=O)N(C)Cc1ccc(C(=O)O[C@H](C)c2nccs2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC[NH2+]CCS(=O)(=O)N(C)Cc1cccc(C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C[C@@H]([NH3+])C2CCC(C(C)(C)C)CC2)nc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [9*]n1nc([14*])c(C#N)n1
### Response:
COc1cccc(N2CCN(c3nn(-c4ccccc4)nc3C#N)CC2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1cc(C)ccc1CNC(=O)Nc1cn(C)nc1CC
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1C[NH+](C)Cc1nc([O-])c2ccc(Cl)cc2n1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C#CC(C)(C)[NH2+]C[C@@H]1C[C@H]2CC[C@@H]1C2
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1nc(-c2ccccc2)c(CN2CCN3C(=O)NC[C@H]3C2)c1Cl
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1cc(=O)n2cc(-c3ccc(Cl)cc3)nc2[nH]1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(oc1)CSCCNS(=O)(c1cc2OCCOc2cc1)=O
### Response:
O=S(=O)(NCCSCc1ccco1)c1ccc2c(c1)OCCO2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@](C)([C@@H](NC)c1ccc(F)c(C)c1)[NH+](C)C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@H](C)[C@H]([15*])C1
Fragment 2: [14*]c1cncc([14*])n1
### Response:
Cc1nccn1-c1cncc(N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](C(=O)N[C@H](C)c1ccc(NC(N)=O)cc1)[NH+]1CCCCCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c2c(C(C(N2Cc2cc(OC)c(cc2)OC)=O)=O)cc1C)C
### Response:
COc1ccc(CN2C(=O)C(=O)c3cc(C)cc(C)c32)cc1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]([4*])[8*]
Fragment 2: [8*]CC(=O)NC
### Response:
CNC(=O)Cn1cnc(NC(=O)[C@H](c2c(F)cccc2F)N(C)C)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@@H](CS)COc1ccc(C#N)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(NOC1CCCC1)NCCNC(C1CC1)=O
### Response:
O=C(NCCNC(=O)C1CC1)NOC1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C(=O)N(C)CCOCC2CC2)c(N)c([N+](=O)[O-])c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(c2ccc(C)c(c2)F)=O)CCN1C([C@@H](C)CC1CCCC1)=O
### Response:
Cc1ccc(C(=O)N2CCN(C(=O)[C@@H](C)CC3CCCC3)CC2)cc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1c(CC)noc1C
Fragment 2: [5*]Nc1ccc2ccccc2c1
### Response:
CCc1noc(C)c1C(=O)Nc1ccc2ccccc2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c(=S)[nH]c2ccccc2c1=O
Fragment 2: [1*]C(=O)CC[8*]
### Response:
N#Cc1cccc(NC(=O)CCn2c(=S)[nH]c3ccccc3c2=O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@](O)(c1ccc(cc1)F)CNC(=O)[C@@H]1CSCN1C(=O)C(C)(C)C
### Response:
CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NC[C@](C)(O)c1ccc(F)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nn(C)c(C)c1CC(=O)O[C@H](C)c1ccc(Cl)s1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccc(C)c1NC(=O)CN1CCN(C(=O)c2ccc3ncsc3c2)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCc1cc(C(=O)N[C@H](C)c2ccccc2)c2c(C3CC3)nn(-c3ccc(F)cc3)c2n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(-c2cc(NCc3ccncc3)nc3[nH]ccc23)cnc1N
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(CSc1nccs1)N(c1ccccc1)[C@H]1CCS(=O)(=O)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C([C@H]2C[C@H]2NC(Nc2cnccc2C)=O)CCCC1
### Response:
Cc1ccncc1NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCn1nnnc1CN1CCC[NH+](Cc2ccccc2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)C1CC1
Fragment 2: [4*]CC[C@H]1CCC[NH+]([5*])C1
### Response:
O=S(=O)(NCC[C@H]1CCC[NH+](Cc2ccccn2)C1)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCSC(C)(C)C1
Fragment 2: [5*]N[C@H](C)C(C)C
### Response:
CC(C)[C@@H](C)NC(=O)N1CCSC(C)(C)C1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1nc2ccccn2c1C(=O)NNC(=O)C(C)(C)N1CC[NH+](C)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1c(SCc2ncn(-c3ccccc3)n2)nc2ccccc2c1=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+]1CCN(c2ncc(CN3CCOC[C@@H]3C#N)cn2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)Nc2ccc3c(c2)CCC3)cc1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)Oc1ccc(cc1)N(C)C(=O)CCCn1ccnn1
### Response:
CCOc1ccc(N(C)C(=O)CCCn2ccnn2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@H]1CCCN1Cc1cccc(F)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CN(Cc2cnc3cnccn23)[C@H](c2ccccc2)CO1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)C(=O)[O-]
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)-c1ccc(C[NH+]2CCNC([C@H]2CC(NCC=C)=O)=O)cc1
### Response:
C=CCNC(=O)C[C@@H]1C(=O)NCC[NH+]1Cc1ccc(-c2ccccc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCc1cc(NC(=O)C(=O)NCc2ccccc2Cl)n(C)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCN1CCO[C@H](c2nc(CC(=O)[O-])cs2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC1(C)COC1
Fragment 2: [16*]c1cc(Cl)cc(Cl)c1
### Response:
CC1(CNC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)COC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(NC(=O)CN2CCN(C(=O)N[C@H]3C[C@@H]3C)CC2)no1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CCCC[C@@H]1NC(=O)C(=O)Nc1ccccc1CC(N)=O
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21
Fragment 2: [8*]CCC
### Response:
CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(Cl)ccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(F)cc(cc1C(F)(F)F)C[NH+]1CCC(CC1)c1nncn1C
### Response:
Cn1cnnc1C1CC[NH+](Cc2cc(F)cc(C(F)(F)F)c2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccccc1[N+](=O)[O-]
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](NC(=O)N(CCC(C)C)C1CC1)c1c(C)nn(C)c1C
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
OCCC[NH+](CCO)Cc1cc(Cl)ccc1O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)[NH+](C)C)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1cc(ccc1F)CN(C(c1c(nc(o1)C)C)=O)C
### Response:
Cc1nc(C)c(C(=O)N(C)Cc2ccc(F)c(F)c2)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCN(c2ccc(NC(=O)[C@@H](NS(=O)(=O)c3ccccc3F)C(C)C)cc2)CC1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccccc1CNc1ncnc2c1nc1n2CCCCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H]1[NH2+]CC[C@H]1c1nc2cc(Br)c(F)cc2[nH]1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12cc(OC)ccc2C(C(=O)S1)=O
### Response:
COc1ccc2c(c1)SC(=O)C2=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ncccc1CNC(=O)NC1CCC([NH+]2CCCCC2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(Cc1ccc(Cl)cc1)=O)C[C@@](c1ccccc1)(O)C(F)(F)F
### Response:
O=C(Cc1ccc(Cl)cc1)NC[C@](O)(c1ccccc1)C(F)(F)F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCCC[C@@H]1NC(=O)COc1ccccc1OCCO
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CN1CCO[C@@H](C[NH+]2CCCC[C@@H]2CCC(=O)[O-])C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](C)C[C@@H]1CCN(Cc2ccc(C)c(F)c2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCNC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(Cl)cc2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(O)c(C(=O)N(C)[C@H](C)CS(C)(=O)=O)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCN(C)S(=O)(=O)NCCCC(=O)N1CCc2ccccc21
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)(C)Oc1cc(CNC(=O)c2ccc3nnnn3c2)ccn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[S@](=O)c1nncn1Cc1coc(-c2ccc(F)cc2)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCCCC1
Fragment 2: [1*]C(=O)[C@H](C)O[3*]
### Response:
COc1cc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)cc2c1OCCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [3*]Oc1cccc([16*])c1
### Response:
C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1cccc(OCCn3cccn3)c1)CC2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CC[NH+](C)C[C@H]1CNC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccsc1[C@@H]1[C@H](C(=O)OCC(NC(NC2CCCC2)=O)=O)CC(=O)N1c1ccc(cc1)C
### Response:
Cc1ccc(N2C(=O)C[C@@H](C(=O)OCC(=O)NC(=O)NC3CCCC3)[C@H]2c2cccs2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CO[C@H](C)[C@H]1C(NCC1(c2c(cccc2)F)CC1)=O
### Response:
C[C@H]1OCC[C@@H]1C(=O)NCC1(c2ccccc2F)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCC(CO)CC2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(nnc(SCC(Nc2ccccn2)=O)n1N)-c1ccc(cc1)Br
### Response:
Nn1c(SCC(=O)Nc2ccccn2)nnc1-c1ccc(Br)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(CC1CC1)c1cc2c(cc1Cl)[C@@H]([NH2+]C)C(=O)N2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+]2CCC[C@@H]2C1
Fragment 2: [4*]C[C@H]1CCC[C@H]1C[NH3+]
### Response:
[NH3+]C[C@@H]1CCC[C@@H]1CN1CC[NH+]2CCC[C@@H]2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1c(OCCC)cc(cc1)/C=C/C(c1ccc(O)cc1)=O
### Response:
CCCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)CNC(=O)CNC(=O)C(=O)Nc1ccc2ccn(C)c2c1
### Response:
1 |
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