task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cnnn1)c1ccc(Cl)s1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C([O-])[C@H](C[C@](C)(O)C(=O)[O-])NC1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CN(Cc1ccc(Cl)cc1)c1ccc(S(N)(=O)=O)cn1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cccc(N2CC[NH+]([C@H]3CCC[C@H]([NH3+])C3)CC2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ncsc1CNc1ncnc2c1CCCCC2
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H](NC(=O)Nc1ccccc1S(C)(=O)=O)c1cccs1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(C)(C)C
Fragment 2: [5*][NH+]([5*])CC(C)C
### Response:
CC(C)C[NH+](CC(N)=O)CC(C)(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1ccc(cc1)C(=O)C(Nc1ccc(OC)c2ncccc12)=O
### Response:
COc1ccc(C(=O)C(=O)Nc2ccc(OC)c3ncccc23)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(-n2nc(C(C)(C)C)cc2NC(=O)CCc2cnn(C)c2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(csc1NC(c1cccc(c1)Cl)=O)-c1c(ccc(c1)OC)OC
### Response:
COc1ccc(OC)c(-c2csc(NC(=O)c3cccc(Cl)c3)n2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1ccc(NC(=O)NCc2cccc(C#N)c2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [16*]c1ccc(F)c(F)c1
### Response:
COc1ccc([C@H](O)[C@H](C)NC(=O)CCc2ccc(F)c(F)c2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [16*]c1ccccc1C
### Response:
COC(=O)[C@]1(C)C[C@H](C(=O)N(C)Cc2cc(C)no2)[C@H](c2ccccc2C)N1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1ccc(S(=O)(=O)[C@@H](C(=O)N(c2ccccc2)CC)C)cc1F
### Response:
CCN(C(=O)[C@@H](C)S(=O)(=O)c1ccc(F)c(F)c1)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(CC(N/N=C/c1ccc(Cl)cc1)=O)CC(Nc1ccccc1)=O
### Response:
O=C(CSCC(=O)Nc1ccccc1)N/N=C/c1ccc(Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(c1c(N2CCC(C)CC2)[nH+]ccc1)[O-]
### Response:
CC1CCN(c2[nH+]cccc2C(=O)[O-])CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(N2CCN(C(=O)CCOC3CCOCC3)CC2)cc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)C2CCC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1onc(c1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
### Response:
ClC(Cl)(Cl)c1nonc1C(Cl)(Cl)Cl |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@H]1CCC[C@H](CNC(=O)N2CCC(OC[C@@H]3CCCCO3)CC2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [5*]N(C)c1ccccc1
### Response:
CC(C)[C@@H](Sc1nnnn1C1CC1)C(=O)N(C)c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)NCCc3ccc(F)cc3)cc2)C[C@@H](C)O1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cn(C)nc1CC
Fragment 2: [3*]OCC
### Response:
CCOc1cc(C)ccc1CNC(=O)Nc1cn(C)nc1CC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1oc2ccccc2c1CN(C)C(=O)c1n[nH]c(=O)c2ccccc12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(sc1Cl)CN1Cc2c(cccc2)[C@H](O)C1
### Response:
O[C@@H]1CN(Cc2ccc(Cl)s2)Cc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)c1cnc(-c2ccccc2F)s1)c1cccc(C#N)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ncsc1C[NH2+]C[C@H]1CC[C@H](C[NH3+])O1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](NC(=O)C1C(C)(C)C1(C)C)c1ccc(Br)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[4*]
Fragment 2: [5*]N(C)C
### Response:
CN(C)C(=O)CC[NH+]1C[C@@H](O)[C@@H](O)C1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
OCCOc1ccc(NCc2ccc(F)cc2F)c(C(F)(F)F)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C[C@H]1CCC[NH+]1C)C(=O)N1CCCCC[C@@H]1C(=O)[O-]
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1cc(C)n(CC)c1C)(=O)NNc1nc(no1)-c1ccncc1
### Response:
CCn1c(C)cc(C(=O)NNc2nc(-c3ccncc3)no2)c1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)n1c(CCNC(=O)c2cc(F)cc3[nH]cnc23)n[nH]c1=S
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ocnc1CO
Fragment 2: [8*]C[C@H]1CCCO1
### Response:
OCc1ncoc1C[C@H]1CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCc2c(C1)cc(s2)C(=O)N[C@@H](C(=O)[O-])C1[C@@H](N=NC=1C)C
### Response:
CC1=C([C@@H](NC(=O)c2cc3c(s2)CCCCC3)C(=O)[O-])[C@H](C)N=N1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=S(=O)(CCCF)N1CCC(c2c[nH]c3ncccc23)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1OCC[C@H]1C(=O)NCc1noc(C(C)(C)C)n1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cccnc1[C@H](NC(=O)N[C@H](CO)c1ccc(Cl)cc1)C(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CCCN(C(=O)C(=O)Nc2ccc([S@@](=O)C(F)(F)F)cc2)C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(OCCN2C([C@@](c3c2c(ccc3C)C)(O)CC(C)=O)=O)c1)Cl
### Response:
CC(=O)C[C@]1(O)C(=O)N(CCOc2ccc(Cl)cc2)c2c(C)ccc(C)c21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cnc2c1N=C(O)C[C@H]2c1ccccc1
Fragment 2: [16*]c1cccc(Cl)c1
### Response:
OC1=Nc2c(ncn2-c2cccc(Cl)c2)[C@H](c2ccccc2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)nc(N[C@@H](Cc2ccccc2)C(=O)Nc2cc(C)n(C)n2)n1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(ccn2CC(=O)N2CCN(c3ccccc3OC)CC2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@H](CO)NC(=O)c1coc2ccccc12
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC(=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN(C)[C@H](CC)C1
Fragment 2: [1*]C(=O)c1ccc(Br)nc1
### Response:
CC[C@@H]1CN(C(=O)c2ccc(Br)nc2)CCN1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2C(=O)N([C@H](COC)C)C(=O)c2cc1C(Nc1cc(ccc1)C)=O
### Response:
COC[C@H](C)N1C(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCc2ccc(Br)cc12)CCOC(NC(N)=O)=O
### Response:
NC(=O)NC(=O)OCCCN1CCc2ccc(Br)cc21 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(=O)NNC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(C(F)(F)F)c1)[C@H](CC)C(NCCc1n[nH]c(=O)[nH]1)=O
### Response:
CC[C@H](C(=O)NCCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(-c2nc(C(=O)NNC(=S)NC3CCCCC3)cs2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1ccc(COCCc2ncnc3sccc23)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOC(=O)N1CCN(C(=O)[C@@H]2CC23CCN(C(=O)c2ccc(-n4ccnc4)cc2)CC3)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(Cc1ccccc1C)S(=O)(=O)c1cccc(S(=O)(=O)NC)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Clc1ccc(-c2nnn(Cc3cccnc3)n2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(OCCO1)cc(c(c2)CN1/C(SCC1=O)=C\C(C(C)(C)C)=O)Br
### Response:
CC(C)(C)C(=O)/C=C1/SCC(=O)N1Cc1cc2c(cc1Br)OCCO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@@H](N2C(=[NH2+])[C@@H](C[C@H](c3ccccc3)C)[NH+]=C21)C
### Response:
C[C@H](C[C@H]1[NH+]=C2CCC[C@H](C)N2C1=[NH2+])c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]c1cccc(Cl)c1
Fragment 2: [16*]c1cccc(Cl)c1
### Response:
Cc1nnc(-c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)s2)o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccncc1NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)(C)[C@H]([NH2+]CC(=O)Nc1cc(F)ccc1F)C(N)=O
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(N(C)C[C@H](C(=O)OC)C)N[C@@H](C)c1c(F)cccc1Cl
### Response:
COC(=O)[C@H](C)CN(C)C(=O)N[C@@H](C)c1c(F)cccc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)no1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1C(=O)NC(=S)Nc1ccc2oc(-c3ccc(F)cc3)nc2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(F)ccc1OC
Fragment 2: [16*]c1cc([16*])cc(OC)c1
### Response:
COc1cc(C(=O)[O-])cc(-c2cc(F)ccc2OC)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH+]([C@H]2CN(C[C@@H]1CC2)C(=O)C1CCC1)CC(=O)NCCc1ccccc1
### Response:
O=C(C[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)C1CCC1)C2)NCCc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H]([NH2+]CCC(=O)NC1CC1)c1ccc(F)cc1Cl
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H](NC(=O)C[NH+]1CCCC1)c1ccccc1Cl
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(N)ccc(C(F)(F)F)c(n1)Cl
### Response:
Nc1ccc(C(F)(F)F)c(Cl)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C2OCCO2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H](CNCCC[NH3+])Br
### Response:
C[C@@H](Br)CNCCC[NH3+] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [8*]C(F)(F)F
### Response:
Cc1cccnc1CNC(=O)CN(C)c1ccc(C(F)(F)F)cc1C=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccccc1
Fragment 2: [16*]c1ccccc1
### Response:
NC(=O)CSc1nnc(-c2cccnc2)n1Cc1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Cc1cn2ccccc2n1)NCc1ccccc1Cn1ccnc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ncccc1CNC(=O)NCCc1nnc2n1CCC2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(Cl)c(C)cc1O
Fragment 2: [8*]CCCC
### Response:
CCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3O)c2[C@H]1c1cccc(O)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(N2C[C@H](C(=O)Nc3nc4c(s3)COCC4)CC2=O)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#Cc1cccc(NNC(=O)N[C@H](c2nccs2)C2CC2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1ccccc1N1CCCCC1)[C@@H]1CC(c2ccc(Cl)s2)=NO1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)Nc1ccccc1F
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)c1c(NC(=O)COC(=O)c2ccc(Br)cc2)sc2c1CCCC2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccccc1OCc1ccccc1)OCO3
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc([C@H](C)NC(=O)[C@@H]2CCCc3ccccc32)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1ccc(CN2CC(=O)C(c3n(C)c4ccccc4[n+]3C)=C2N)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(cc1)C)(C(=O)c1ccco1)Cc1cc2c([nH]c1=O)cc(C)cc2
### Response:
Cc1ccc(N(Cc2cc3ccc(C)cc3[nH]c2=O)C(=O)c2ccco2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[NH+](C)C)(C)([C@@H](NC(=O)N[C@H]1C(=O)N(CC1)C)C)C
### Response:
C[C@H](NC(=O)N[C@@H]1CCN(C)C1=O)C(C)(C)C[NH+](C)C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1CCC(=O)N1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1ccsc1C[NH2+]Cc1ccccc1N1CCOCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[P@@](=O)(Nc1ccccc1Cl)Oc1cccc(Cl)c1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2ncc(CN3CCN(Cc4ccc(Cl)nc4)CC3)n2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CC[C@H]([15*])C1
Fragment 2: [4*][C@H]([8*])c1nccs1
### Response:
C[NH+](C)[C@H]1CC[C@H](NC(=O)N[C@@H](c2nccs2)C2CC2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1c(C)nn(C)c1C
### Response:
CC[NH+]1CC[C@H](N(C)CC(=O)Nc2c(C)nn(C)c2C)[C@H](C)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc([C@@H]2CC(=O)C3=C(C2)N[C@@H]2N=NC(O)=C2[C@H]3c2ccc(Cl)c(Cl)c2)cc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1cc(C[NH+]2CCC[C@]3(CCC(=O)N(C4CC4)C3)C2)cc(OC)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(c2nc(cnc2)C(=O)OC)C[C@@](C([O-])=O)(C1)CCC
### Response:
CCC[C@]1(C(=O)[O-])CCN(c2cncc(C(=O)OC)n2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cccc(CCNC(=O)Nc2ncnn2C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)c2c(n1)oc1c(N3CC[NH+](CC(N)=O)CC3)ncnc12
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1cnc(C[NH+](C)Cc2c(CC)nn(C)c2CC)s1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)OC(=O)[C@H](C)CNC(=O)N1C[C@H](C)O[C@@H](c2ccccc2)C1
### Response:
2 |
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