task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [9*]n1nccc1[14*]
### Response:
Brc1ccc(-n2nccc2-c2ccncc2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(-c2cnc(N)nc2[C@H]2CCCCN2C(=O)Cc2c[nH]c3ccccc23)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(CC[C@@H]1CCC[C@]1(N)C#N)CC[NH+]1CCCC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCCc1c(n(nc1C)C)C)N[C@H](c1cc(C(F)(F)F)ccc1)C1CC1
### Response:
Cc1nn(C)c(C)c1CCNC(=O)N[C@H](c1cccc(C(F)(F)F)c1)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H]1CCCO1
Fragment 2: [1*]C(=O)c1cc2cccc(OC)c2o/c1=[NH+]\c1ccc(OC)c(F)c1
### Response:
COc1ccc(/[NH+]=c2\oc3c(OC)cccc3cc2C(=O)NC[C@@H]2CCCO2)cc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(c(cc1C(=O)N1C[C@H](CCC1)C(OCC)=O)C(C)C)C
### Response:
CCOC(=O)[C@H]1CCCN(C(=O)c2cc(C(C)C)n(C)n2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCCCS(=O)(=O)NCC(=O)N1CCO[C@@](C)(c2ccccc2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1=NN(c2ccc(C)cc2Cl)[C@@](C)(C(=O)[O-])C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(NCC2(CC(C)C)CCCC2)c(N)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@]([NH3+])(C)(CC)C(=O)N[C@@H]1CCC[C@@H](C1)O
### Response:
CC[C@](C)([NH3+])C(=O)N[C@@H]1CCC[C@H](O)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](C(=O)Nc1ccc(F)c(Cl)c1)[NH+]1CCNC(=O)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)c1ccc(CNC(=O)N2CCN(C(=O)N(C)C)CC2)cc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH2+][C@H](CSC(C)(C)C)[C@@H]1CCc2cccnc21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H](O)CN([C@H]1c1cccc(C(F)(F)F)c1)C([C@H]1C[NH+](CCC1)C)=O
### Response:
C[NH+]1CCC[C@@H](C(=O)N2C[C@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)C1=C(C)N(C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@](C)([NH3+])CN(C)[C@@H](C)COC
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC1CCC([NH2+][C@H](C)[C@@H]2CN(C)CCO2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Clc1ccc(-c2ccc(-c3ccccc3)cc2)nn1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(CCn1c(=O)oc2ccccc21)N1CCC[C@H](c2ncncc2-c2ccncc2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1n[nH]c(SCC(=O)Nc2ccc(C)c(F)c2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nnnn1-c1cc(NC(=O)C(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)ccc1F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]N(C)C[8*]
### Response:
C[C@H](c1ccccc1)N1C[C@@H](C(=O)N(C)Cc2cccs2)CC1=O |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc([C@@H]([NH2+][C@H]2CCO[C@]3(CCSC3)C2)C2CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNc1cccc(CN2CC[C@@H]([NH+](C)C)C2)[nH+]1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)NNC([6*])=O
Fragment 2: [5*]N[C@H]1CC[C@@H]([15*])C1
### Response:
CCS[C@@H]1CC[C@H](NC(=O)NNC(=O)c2ccc(Cl)cc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+](Cc1c(C#N)cccc1)CC(=O)[O-])C=C
### Response:
C=CC[NH+](CC(=O)[O-])Cc1ccccc1C#N |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NCCc1cn2c([nH+]1)CCCC2)c1ccccc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1NCCc2ccc(S(=O)(=O)N3CCCC3)cc21
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)c1c(n(nn1)-c1sc(C)cn1)C)c1cc(F)ccc1
### Response:
Cc1cnc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)c1nc2sc(C(=O)OCc3nc4ccccc4[nH]3)cc2s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@H]1C[C@H]2CC[C@]1(C)C2(C)C
Fragment 2: [1*]C(=O)c1cc2cc(OC)ccc2oc1=O
### Response:
COc1ccc2oc(=O)c(C(=O)O[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc2c1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(=O)c1ccc(N2C(=O)/C(=C3/C(=O)N(C)c4ccccc43)SC2=S)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(O)[C@@H]1CCCN1c1cc(ccn1)C#N
### Response:
N#Cc1ccnc(N2CCC[C@H]2CO)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)cc1OC(F)F
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CS(=O)(=O)c1ccc(O)cc1)N1CCCc2ccccc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(N2[C@](CC(=N2)C(=O)OCC)(C(=O)[O-])C)c(Cl)cc1C
### Response:
CCOC(=O)C1=NN(c2ccc(C)cc2Cl)[C@@](C)(C(=O)[O-])C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1C(=O)CC[C@@H](C(=O)Nc2cccc(Cl)c2)[C@H]1c1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCCN(C)S(=O)(=O)c1ccc(N)cc1Br
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(F)ccc(c1)-c1nc(c(C(=O)NC2(CCCC2)C(N)=O)s1)C
### Response:
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC1(C(N)=O)CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@H](C)O[C@@H](C)C1
Fragment 2: [1*]C(=O)C[8*]
### Response:
Cc1cccc(-c2nnc([S-])n2CC(=O)NCc2ccccc2CN2C[C@H](C)O[C@@H](C)C2)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)c1cc(N2CCN(C(=O)CCC3CCCC3)CC2)nc2nncn12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(=O)n(C)cc1NC(=O)[C@H](C)OC[C@H]1CCCO1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C(NCc1cccnc1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccco1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C(C)/N=N/C(N)=O
Fragment 2: [3*]OCC
### Response:
CCOC(=O)/C=C(C)\N=N\C(N)=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1cccc2ccccc12
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC[NH2+][C@@H](Cc1cc(C)nn1C)C[NH+](C)C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC[S@](=O)[C@@H]1CCC[C@H](NC(=O)N2CC[C@H](c3ccccc3OC)C2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccc2c(c1)CCCC2)NCC1(O)CCSCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(O)C#Cc1ccc(C[NH2+][C@H]2CCCN(c3nc4ccccc4s3)C2)s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nn([9*])c(C)cc1=O
Fragment 2: [16*]c1ccccc1F
### Response:
Cc1cc(=O)c(C(=O)NCC#Cc2ccccc2)nn1-c1ccccc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)C[4*]
### Response:
CCOC(=O)COc1cccc(NC(=O)c2ccc(C)nc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC[C@H]([NH2+][C@@H](C)c1ccccc1N(C)C)c1c(C)noc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cccc(Cl)c1S([C@H](c1ccc(F)c(c1)F)C)(=O)=O
### Response:
C[C@@H](c1ccc(F)c(F)c1)S(=O)(=O)c1ncccc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1([C@@H](O)C[NH+](CC1)CCOc1cc(ccc1)S(=O)(=O)C)C
### Response:
C[C@@H]1CC[NH+](CCOc2cccc(S(C)(=O)=O)c2)C[C@@H]1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCCC[C@@H]1C#N
Fragment 2: [5*]N1CC[NH+](CC)CC1
### Response:
CC[NH+]1CCN([C@@H]2CCCC[C@@H]2C#N)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [1*]C(=O)[C@@H]([4*])C
### Response:
C=CCNC(=O)[C@H](C)Nc1cc(C(F)(F)F)ccc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(C)c(-c2nnc(-c3cccc(S(=O)(=O)N(C)C)c3)o2)cc1C(=O)NN
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CCCCl)[NH2+]Cc1ccc(Cl)cc1Cl
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCC[NH2+]Cc1cnn([C@H]2CCOC3(CCOCC3)C2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N[C@@H]1CCCc2ccccc21
Fragment 2: [5*]NCc1ncnn1C
### Response:
Cn1ncnc1CNC(=O)N[C@@H]1CCCc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](OC(=O)/C=C/c1c(Cl)nc2ccccn12)[C@H]1CCOC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)N1CCC[C@H](O)C1)c1ccccc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC(C)OCC[NH+]1CCN(Cc2ccc(Cl)c3cccnc23)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC2(CCS1)C[C@@H](CCO2)Sc1c(cc(cc1)N)OC
### Response:
COc1cc(N)ccc1S[C@@H]1CCOC2(CCSCC2)C1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCC[C@H](C)N1C[C@@H](C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)CC1=O
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
FC(F)(F)COc1ccc(-c2nnc([S-])n2-c2ccc(Cl)cc2)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)CC(=O)N[C@H](C)CCCO
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(Nc1cccc(OCc2cccc(F)c2)c1)N[C@@H]1CCc2[nH]ncc2C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)c1cc(NC(=O)OCC(F)(F)F)ccc1O)C1CCC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[NH3+]
Fragment 2: [5*]N(C)CCCC
### Response:
CCCCN(C)C(=O)CC[NH3+] |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[NH2+]CCCc1n[nH]c(NC(=O)c2c(F)cccc2F)c1C#N
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(C)cc(n1C)NC(CNc1c(NC(=O)C)ccc(c1)C)=O
### Response:
CC(=O)Nc1ccc(C)cc1NCC(=O)Nc1cc(C)nn1C |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(C)(C)OC(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C1COc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2N1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1=NN(N=O)[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]12
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(cccc1)Cl)C1(Cc2cc(ccc2OC)Cl)C[NH2+]C1
### Response:
COc1ccc(Cl)cc1CC1(c2ccccc2Cl)C[NH2+]C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)c1ccccc1CSc1nc2ccccc2[nH]1)C1CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC[8*]
Fragment 2: [16*]c1ccc(S(N)(=O)=O)cc1
### Response:
NS(=O)(=O)c1ccc(CCNC(=O)[C@H]2COc3ccc(Cl)cc3C2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[NH+](C[C@H](C)C[NH2+]Cc2cc(C3CC3)ccc2)CC1
### Response:
C[C@H](C[NH2+]Cc1cccc(C2CC2)c1)C[NH+]1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(Cc2cc(F)c(O)c(F)c2)C[C@H](C(N)=O)O1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cccc(CN(C)c2ccc(Cl)c(CCl)n2)n1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C1NC2(CCCCCC2)C(=O)N1C[NH+](C1CC1)[C@H]1CCc2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)CC(=O)NCC[C@H](c1ccccc1)c1ccco1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc([16*])c1
Fragment 2: [5*]N(C)c1ccccc1
### Response:
CN(C(=O)COc1cccc(C(=O)NC2CC2)c1)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
OC1=Nc2c(ncn2-c2cccc(Cl)c2)[C@H](c2ccccc2)C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCc1nn(-c2cccc(C(F)(F)F)c2)c(CC)c1C[NH3+]
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2cc(C(=O)[O-])nc(=O)n2C)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(Br)s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(CC(C)(C)O)C(=O)[C@H]1C[C@@H]1c1ccccc1Cl
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(OC)cc1
Fragment 2: [3*]OCC(=O)NN1CCCCC1
### Response:
COc1ccc(OCC(=O)NN2CCCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1(C)S[C@H](c2sc(nc2)-c2cccc(C)c2)N[C@@H]1C([O-])=O
### Response:
Cc1cccc(-c2ncc([C@@H]3N[C@H](C(=O)[O-])C(C)(C)S3)s2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@H]1Cc2ccccc2[C@H]1NC(Nc1ccc(Cl)cc1)=O
### Response:
O=C(Nc1ccc(Cl)cc1)N[C@@H]1c2ccccc2C[C@@H]1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(CCO)NCCc1cccs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [5*]N(C)C
### Response:
CN(C)C(=O)c1cc(NCc2ccccc2OC(F)F)ccc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cnc([14*])s1
Fragment 2: [14*]c1ncnc2ccsc12
### Response:
CC(C)Cc1ncc(CN2CCN(c3ncnc4ccsc34)CC2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@H]([15*])[C@H]1C
Fragment 2: [6*]C(N)=O
### Response:
C[C@@H]1[C@@H](C(=O)[O-])CC[NH+]1c1ccc(F)cc1C(N)=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(NC(C(Nc2ccc(nc2)Oc2ccc(cc2)F)=O)=O)CCC[C@H](C)C1
### Response:
C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cccnc1)N1CCN(C(=O)c2ccccc2N2CCOCC2)CC1
### Response:
4 |
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