task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nn1c(=O)c2c(n3nc(nc3nc2)CC)cc1)c1cc2c(cc1)OCCO2
### Response:
CCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc3n2n1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1ccc(C[NH+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1O
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@@H](CCN1C(OC(C)(C)C)=O)O
### Response:
CC(C)(C)OC(=O)N1CCC[C@H](O)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(OC)c1
Fragment 2: [5*]Nc1nc2c(s1)C(=O)CCC2
### Response:
COc1cccc(-c2cc(C(=O)Nc3nc4c(s3)C(=O)CCC4)[nH]n2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](Oc1cccc2ccccc12)C(=O)NC[C@H](O)C[NH+](C)C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=c1c2c(cccc2)n(cc1C#N)Cc1ccc(Cl)s1
### Response:
N#Cc1cn(Cc2ccc(Cl)s2)c2ccccc2c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)C[C@H](C)O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1sc(NC)nc1C(F)(F)F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
FC(F)(F)c1cccc(C2(C[NH2+][C@H]3CCOC3)CCOCC2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CNC(=O)NCc1cc[nH]n1)c1nc(-c2ccccc2)no1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(=O)(c1ccc(cc1)NC(=O)c1oc(cc1)Cl)CC
### Response:
CCS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(-n2c(C)c(C(N3CC[C@@]4(C(NCCC4)=O)C3)=O)cc2C)c1
### Response:
Cc1cc(C(=O)N2CC[C@]3(CCCNC3=O)C2)c(C)n1-c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
FC(F)(Cl)Oc1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC[NH+](CC(C)C)C[C@@H]([NH3+])C(C)(C)C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S(=O)(=O)N(C)C)ccc1[C@H](C)NCc1cccc(N(C)C)[nH+]1
### Response:
C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)C1CCC2(CC1)[C@H](C#N)C(SC/C(O)=N/c1ccccc1)=NC(=O)[C@@H]2C#N
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [5*]N/C=C\C([6*])=O
### Response:
O=C([O-])c1ccc(N/C=C\C(=O)c2ccco2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)([C@@H]([NH3+])Cc1cc(F)cc(Br)c1)N1CCOCC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC1CCCC1
Fragment 2: [1*]C(=O)C(C)(C)C
### Response:
CC(C)(C)C(=O)NCC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC1CC[NH+](CCCCNC(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(OC)cc1
Fragment 2: [5*]N1C[C@@H]2C[C@H](C1)c1ccc([16*])c(=O)n1C2
### Response:
COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1cc[nH+]c1N1CCN(CC(=O)NC2CCCCC2)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(N)c1sc(cn1)CO[C@H]1CCCC[C@@H]1CC
### Response:
CC[C@H]1CCCC[C@@H]1OCc1cnc(NN)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCc1nccn1[9*]
Fragment 2: [8*]C(F)F
### Response:
FC(F)n1ccnc1COc1ccc2c(c1)OCO2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1N=C([O-])[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1c1ccc(Cl)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(-c2cc3c(n(C)c2=O)CC[NH+]([C@@H]2CCSC2)C3)c2ccc(C)nc12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccnc1Cl)N1CCC(CN2CCOCC2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-n2c(CCNC(=O)c3ccc(cc3)-n3nccc3)nnc2SC)ccc(c1)F
### Response:
CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1C[C@H]1CCCO1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH2+]C[C@@]1(c2ccc(OC)cc2)CCC[C@@H]1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1cc(N2CCC[C@H](N3CCCC3=O)C2)nc(C(F)(F)F)n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(F)cc(ccc1[C@@H](c1ccncc1)[NH2+]CCC)Cl
### Response:
CCC[NH2+][C@H](c1ccncc1)c1ccc(Cl)cc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(N)cc1Br
Fragment 2: [4*][C@H](CO)C(C)C
### Response:
CC(C)[C@@H](CO)Nc1ccc(N)cc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N2C=C(C[NH+](C)CC3N=CC=N3)[C@@H](c3ccc(F)cc3)N2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]1CN([5*])CCO1
Fragment 2: [1*]C(=O)c1ccc[nH]c1=O
### Response:
CC(C)CN1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(-c2cccnc2)n[nH]1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CN(C)C(=O)N/C=C/NC(=O)N(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Cl)[NH2+]1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc(NC(=O)C2CC2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(CCC(Nc1ccccc1C(=O)Nc1c(cccc1)C)=O)[O-]
### Response:
Cc1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)[O-] |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)C(=O)N1CCCn2nc(-c3ccncc3)cc2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCn1cc(N[C@H](C)C[C@@H]2CCCC[NH2+]2)cn1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1n[nH]c(SCC(=O)N2CCOC[C@H]2C)n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc([16*])c1
Fragment 2: [11*]SC(F)F
### Response:
O=C(Nc1cccc(SC(F)F)c1)C1(O)Cc2ccccc2C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCC(=O)NC[C@H](O)c1ccccc1Cl
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)/C=C1/Sc2ccccc2NC1=O)c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CCn1cncn1)[NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+]
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCC[NH+](C/C([O-])=N/c2nc3ccc([N+](=O)[O-])cc3s2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CCC(NCCc1c[nH]c2c1cccc2)=O)([C@@H]1CC=CS1)=O
### Response:
O=C(CCC(=O)[C@@H]1CC=CS1)NCCc1c[nH]c2ccccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#Cc1cc(F)c(NC(=O)NC[C@H](C)Nc2ccccc2)c(F)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)c(C)n1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FC(F)(F)c1cccc([C@@H]2CN(Cc3ccsc3)CCO2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCOc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(OC)c([C@@H](C)NC(=O)NCc2c(C)cc(C)cc2C)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cn1ccc(=O)c2ccccc21)N1CC[NH+]2CCCC[C@@H]2C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH2+]CC/C=C/C[C@H]1C[C@H]2CC[C@@H]1C2
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(CC1(CCCC1)C(N(C)C)=O)/C(=[NH+]/C)N[C@@H]1C[C@@H](CC1)SC
### Response:
C/[NH+]=C(/NCC1(C(=O)N(C)C)CCCC1)N[C@H]1CC[C@@H](SC)C1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@H]2CCO[C@@H]2C)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(=O)n(c2c(n(cn2)CCOc2cccc(C#N)c2)c(n1C)=O)C
### Response:
Cn1c(=O)c2c(ncn2CCOc2cccc(C#N)c2)n(C)c1=O |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCCN(CCC)C(=O)c1ccc(Br)nc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(/C=C/C(=O)N2CCN(CC2)C(C)C)cc(Cl)c2c(c1)OCCO2
### Response:
CC(C)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCCN1C(=O)C(=O)N(c2ccccc2OCC)C1=O
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCOc1ccccc1CNC(=O)c1ccncc1Cl
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)NC[C@@H]1COCCO1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(CCc1cccc(Br)c1)c1cccc(F)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCCC[C@@H]1N(C)C(=O)CSc1nncs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnc2ccccn12
Fragment 2: [3*]OCC[4*]
### Response:
Cc1cccc(OCC[NH+]2CCC[C@@H](c3nnc4ccccn34)C2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(C(=O)Nc1cccc(N2C(=O)CCC2)c1)NC1CCCCC1
### Response:
O=C(Nc1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [1*]C(=O)CCC([1*])=O
### Response:
C[C@@H](OC(=O)CCC(=O)N1CCOCC1)[C@@H](C)c1ccc2ccccc2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[N+](=O)(c1ccc(NCCSc2ccccc2)[nH+]c1)[O-]
### Response:
O=[N+]([O-])c1ccc(NCCSc2ccccc2)[nH+]c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1COCCC1C(=O)N(C)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2n3c(nc2C)scc3)CC1
### Response:
Cc1nc2sccn2c1C[NH+]1CCC([C@H](Cc2ccccc2)N(C)C(=O)C2CCOCC2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cccnc1-n1cncn1)c1cc(Cl)c2ccccc2c1O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]([NH2+][C@@H]1CN(C(=O)C1)C(C)(C)C)(CC1CCCCC1)c1ncccn1
### Response:
CC(C)(C)N1C[C@@H]([NH2+][C@H](CC2CCCCC2)c2ncccn2)CC1=O |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)c2cccc([16*])c2C1=O
Fragment 2: [1*]C(=O)c1cc(Cl)ccc1Cl
### Response:
O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cc(Cl)ccc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@]2(O[C@]2(C(C)C)C(=O)OC)C)ccc(c1)F
### Response:
COC(=O)[C@@]1(C(C)C)O[C@]1(C)c1ccc(F)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nsc(NC)n1
Fragment 2: [16*]c1ccc(OC)nc1
### Response:
CNc1nc(Cc2ccc(OC)nc2)ns1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccn1-n1c(CCC)nnc1SCC(=O)Nc1ccc(C)c(C)c1
### Response:
CCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-n1cccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=[N+](c1ccc(cc1C)C(=O)N1CCC2(OCCS2)CC1)[O-]
### Response:
Cc1cc(C(=O)N2CCC3(CC2)OCCS3)ccc1[N+](=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(Nc1ccc2c(c1)COC2)N[C@@H]1CCN(c2cccc[nH+]2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1oc2ncnc(c2c1C)N1CCC[C@@H](C(=O)NCc2ccc(cc2)OC)C1
### Response:
COc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4onc(C)c34)C2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Cn1cc[nH+]c1CNC(=O)Nc1nc(-c2ccccc2)ns1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=c1n(nc2-c1c1n(c(n2)S[C@H](C(NC2CC2)=O)C)CCCCC1)-c1ccccc1
### Response:
C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC1CC1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COC(=O)CN(CC(=O)OC)c1ccc2nccnc2n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCN1CC(=O)Nc2cc(C(=O)N(C)CCCN3CC[NH+](C)CC3)ccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+]1CCN(c2ccc(NC(=O)c3oc4c(c3C)C(=O)CCC4)cc2)CC1
### Response:
2 |
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