task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C)c(-c2nn(-c3ccccc3)cc2C=O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])[C@@H](F)[C@H]1CCCc2cccnc21
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1OCC(=O)N1CCCN(C(=O)OC(C)(C)C)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc(C)s1
Fragment 2: [16*]c1cccc([N+](=O)[O-])c1
### Response:
Cc1ccc(C(=O)CCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CS(=O)(=O)N[C@@H]1CC[NH+](Cc2ccc(-c3ccccc3Cl)o2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(F)cc1F
Fragment 2: [1*]C(=O)C1CCN([5*])CC1
### Response:
O=C(c1ccc(F)cc1F)N1CCC(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)CC1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1ccc(-c2csc(NC(=O)CCc3cnn(C)c3)n2)cc1F
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](O)[C@H](C)c1ncnc(OC)c1[N+](=O)[O-]
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(O[3*])nc1
Fragment 2: [3*]OCC(F)F
### Response:
CN(C)c1ccc(NC(=O)c2ccc(OCC(F)F)nc2)cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(n(Cc2ccc(cc2)C)c(=O)c2nnsc2c1C(=O)N)[O-]
### Response:
Cc1ccc(Cn2c([O-])c(C(N)=O)c3snnc3c2=O)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc([C@H]2Nn3c(C)nnc3S[C@H]2C(=O)NCc2ccco2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(OC)c1
Fragment 2: [16*]c1ccc2c(c1)OCO2
### Response:
COc1cccc(Nc2nc(-c3ccc4c(c3)OCO4)cs2)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(=O)Nc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1nc(Nc2ncnc(N(CC#N)CC#N)c2N)sc1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCNC(=O)c1ccccc1NC(=O)c1ccnc(OC(C)(C)C)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc2nc(COc3cccc(C(=O)N(C)[C@@H]4CCS(=O)(=O)C4)c3)cn2c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1CS[C@@H](c2ccccc2)N1O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@H]1CC[C@H]2OCCN(c3cncc(C(N)=O)n3)[C@@H]2C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1cc(Br)c(O)c(Br)c1)[C@@H]1C=C[C@H]2CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O[C@H]1CCCCC[C@H]1n1cc(-c2ccccc2Cl)cn1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]SCC(=O)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3
Fragment 2: [4*]Cc1ccc(F)cc1Cl
### Response:
O=C(CSCc1ccc(F)cc1Cl)Nn1c(=S)[nH]c2sc3c(c2c1=O)CCC3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1cc(CN2CCS[C@H]3COCC[C@@H]32)cn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
NC(=O)[C@H]1C[NH2+]CCN1c1nc2c(Br)cccn2n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)c1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@]1(CNC(=O)C[C@H]2CCCC[C@@H]2[NH3+])CCCO1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=S)c1c(F)cccc1N[C@@H]1CCCc2ccccc21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@@H](OC(=O)C2(c3ccccc3)CCOCC2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=S(=O)(c1cc(Cl)c(Cl)s1)N1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1c[nH]c2ccccc12)N(Cc1ccccn1)c1nc2ccccc2s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccccc1-c1nnc(SCC(=O)NCc2ccc(F)cc2)o1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC2(CCCCC2)C1
Fragment 2: [4*]Cc1cc[nH]n1
### Response:
c1cc(C[NH+]2CCC3(CCCCC3)C2)n[nH]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=Cc1cc(-c2ccc(F)cc2)ccn1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(S[11*])ccc1=O
Fragment 2: [1*]C(=O)[C@H]([4*])C
### Response:
Cc1ccc(-n2nc(S[C@H](C)C(=O)Nc3ccccc3C)ccc2=O)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)[C@H]2CCOc3ccccc32)c2ncccc2c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CN(CCOc1cccc(Cl)c1)C(=O)c1ccc2ncsc2c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C/C=C/c1ccccc1)C2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nc([14*])cs1
Fragment 2: [5*]N[C@H]([8*])C(C)C
### Response:
CC(C)[C@H](NCc1nc(C(F)(F)F)cs1)c1cccnc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)[C@@H]1CCC[C@@H]1NC(=O)c1ccnc(OC2CCC2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)N[C@H](c1sc(cc1)Cl)C)[C@H](CCSCC)C
### Response:
CCSCC[C@H](C)NC(=O)N[C@@H](C)c1ccc(Cl)s1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(Nc1ccc(Cl)cc1Cl)c1ccco1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc2c(c1)SC(=O)C2=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc([C@@H](C[NH3+])C(C)C)cc1OC
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1-n1cnnn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1nnc([14*])n1C
Fragment 2: [1*]C(=O)C[4*]
### Response:
C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(Cc1ccc(OC)c(OC)c1)C(=O)C[NH+]1CC[C@@H](C)[C@H](O)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCS(=O)(=O)CC1
Fragment 2: [5*]N[C@@H]1CC[NH2+]C1
### Response:
O=S1(=O)CCC(N[C@@H]2CC[NH2+]C2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Sc1ccccn1)C(=O)N1CCC[C@@H]1C1CCCC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1CC[C@H]([NH+]2CCC(C(=O)NCc3ccc(OC)cc3)CC2)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S1(=O)(=O)CCC[C@H]1C[NH2+][C@H](c1ccc(cc1)OC1CCOCC1)C
### Response:
C[C@H]([NH2+]C[C@@H]1CCCS1(=O)=O)c1ccc(OC2CCOCC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[S@](=O)c1ccc(NC(=O)N2CCC[C@H](O)C2)cc1F
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CN2C(=O)c3oc4ccc(C)cc4c(=O)c3[C@@H]2c2ccc(OCC(N)=O)cc2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cccc([14*])n1
Fragment 2: [3*]Oc1cccc(C[4*])n1
### Response:
C[C@@H]1CN(C(=O)NCc2cccc(OCC(F)F)n2)C[C@@H]1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1Cc2ccc(C)cc2S1
Fragment 2: [5*]Nc1cc([16*])cc([16*])c1
### Response:
COC(=O)c1cc(NC(=O)[C@@H]2Cc3ccc(C)cc3S2)cc(C(=O)OC)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1COc2ccc([16*])cc2C1
Fragment 2: [3*]OCC
### Response:
CCOc1ccc2c(c1)C[C@H](C(=O)NC[C@@H]1CCC[C@@H]1O)CO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)CCCCCC([O-])=O
### Response:
O=C([O-])CCCCCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)cccc(n1C[C@@H](C(C)C)CS)=O
### Response:
Cc1cccc(=O)n1C[C@H](CS)C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CCN1C(=O)c1c(nn(c1)C)CC)C(=O)Cn1cnnn1
### Response:
CCc1nn(C)cc1C(=O)N1CCN(C(=O)Cn2cnnn2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC(=O)Nc1ccc(NC(=O)C(=O)NCc2cccc(F)c2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH2+](Cc1ncc(-c2cscc2)s1)Cc1ccco1
### Response:
c1coc(C[NH2+]Cc2ncc(-c3ccsc3)s2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nn2c(=O)cc(COc3ccc(NC(=O)c4ccccc4F)cc3)nc2s1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)C1CCN(C(=O)C2CC2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CCc2c(C#N)c(NC(=O)/C=C/c3ccccc3Cl)sc(=S)c2C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CSC1=Nc2c(C3N1C(=O)[C@@H](N=3)C(C)C)cccc2)(Nc1ccc(OCC)cc1)=O
### Response:
CCOc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@@H](C(C)C)C(=O)N23)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC([6*])=O
Fragment 2: [14*]c1ccco1
### Response:
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1c[nH]c2ccccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C(=O)/C2=C/Nc1ccccc1OC
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [13*]C1([13*])O[C@@]1([13*])C
### Response:
COC(=O)[C@@]1(C(C)C)O[C@]1(C)c1ccc(F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](Nc1ncnc2c1CCCCC2)C(=O)[O-]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)C(C)(C)[C@H]1CCCN(S(=O)(=O)c2ccc(F)c(F)c2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CNC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@]12CC[C@H](C[C@@H]1Br)C2
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cn2c([nH+]1)CCCC2
Fragment 2: [1*]C(=O)c1ccccc1
### Response:
O=C(NCCc1cn2c([nH+]1)CCCC2)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c(C(=O)NCCC)c(nc1C)C
### Response:
CCCNC(=O)c1sc(C)nc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Br)cccc(c1)[C@@H]1CCCN1C(CNC(C)=O)=O
### Response:
CC(=O)NCC(=O)N1CCC[C@H]1c1cccc(Br)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cc(Cl)cc2cccnc12
Fragment 2: [5*][NH2+]C[C@@H]1CCC[C@@H]1O
### Response:
O[C@H]1CCC[C@H]1C[NH2+]Cc1cc(Cl)cc2cccnc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(CCC(=O)N[C@H](C)c2ccc(N3CCOCC3)cc2)o1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CC(=O)c2cnn(-c3ccccc3)c2C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC[C@H]1CCC[C@@H]1O)(NCCCSc1ccc(F)cc1)=O
### Response:
O=C(NCCCSc1ccc(F)cc1)NC[C@H]1CCC[C@@H]1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]S(=O)(=O)CC
Fragment 2: [12*]S(=O)(=O)CC
### Response:
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC(C)(C)C)c(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(c2c3n(C)nc(c3nc(n2)C2CC2)C)CCCCC1
### Response:
Cc1nn(C)c2c(N3CCCCCC3)nc(C3CC3)nc12 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C#CC[C@H](OC(=O)CCn1cnc2c(C)cccc2c1=O)C1CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
o1c(NC(=O)C[NH+](C)[C@H](c2ccccn2)C)nnc1C(C)C
### Response:
CC(C)c1nnc(NC(=O)C[NH+](C)[C@@H](C)c2ccccn2)o1 |
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[C@@H](Sc1ncn[nH]1)C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)NC(C)(C)C)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+]1C[C@@H](N2CCCC2=O)CCC1)c1c(C)n[nH]c1
### Response:
Cc1n[nH]cc1C[NH+]1CCC[C@H](N2CCCC2=O)C1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1cccc(-c2cccc(CNC(=O)NC[C@H](C)C[C@H](C)O)c2)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@@H](C)c2ccc(CC)cc2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)[NH+]1CCC2(CC1)C(=O)N(C1Cc3ccccc3C1)C(=O)N2CC(C)C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CCC#N)Cc1ccc(C(=O)NC)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nc([C@@H](C)Nc2ccc(C(=O)Nc3nncs3)cn2)cs1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[NH+]1[C@H]2CC[C@@H]1CN(C(=O)Nc1ccc3c(c1)OCCO3)CC2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc2ccc(N)cc2nc1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [14*]c1ccco1
### Response:
C[C@@H](CS(C)(=O)=O)N(C)Cc1csc(-c2ccco2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NS(C)(=O)=O)C(=O)N[C@H]1CCCC[C@@H]1Cc1ccccc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2ccccc2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)c1ccc(Cl)s1
Fragment 2: [3*]OC[C@H]1CCCO1
### Response:
C[C@H](NC(=O)NCCOC[C@H]1CCCO1)c1ccc(Cl)s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(Cc1ccccc1)C(=O)CCNC(=O)N1C[C@@H]2CCCC[C@H]2C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@H]2CCCC[NH+]2C[C@@H]1C
Fragment 2: [15*]C1CC[NH2+]CC1
### Response:
C[C@H]1C[NH+]2CCCC[C@@H]2CN1CCCOC1CC[NH2+]CC1 |
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