task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)[C@H](C)CN(C)Cc1cc(=O)n2cccc(C)c2[nH+]1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1C[C@](C[NH3+])(N2CCc3ccccc32)CS1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc2c1O[C@@H](C)[C@H]2C
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
C[C@@H]1Oc2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cccc2[C@@H]1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSc1ccccc1NC(=O)CC[NH+]1CCC2(CC1)OCCO2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH3+])C1([C@@H](c2c(F)c(ccc2)F)O)CCC(C)(C)CC1
### Response:
CC1(C)CCC(C[NH3+])([C@H](O)c2cccc(F)c2F)CC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc2sc(N(CC[NH+](C)C)C(=O)CSc3ccc(F)cc3)nc2c1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)[C@H](CO)NC(=O)[C@@]1([NH3+])CCOC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)C[8*]
Fragment 2: [4*]C[C@@H]1CC[C@H]([13*])O1
### Response:
Cc1cc(CS(=O)(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)no1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CCN(CC(=O)[O-])C(=O)[C@H]1C[NH2+]C[C@H]1C
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(NC[C@H](c2ccccn2)N2CCOCC2)n2nc(C)cc2n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccccc1
Fragment 2: [8*]Cc1ccc(OC)cc1
### Response:
COc1ccc(C[C@@H]2[NH2+]C[C@H](Sc3ccccc3)[C@H]2O)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(F)c(N[C@@H]2CCOC3(CCCC3)C2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC)C1(C(=O)c2ccc(F)cc2)CCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1ncc2c1CCC[C@@H]2[NH+](C)Cc1c(Cl)nc2sccn12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cc(ccc1OCC)NC[C@@H](O)CN1CCOCC1
### Response:
CCOc1ccc(NC[C@@H](O)CN2CCOCC2)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1CC(c2ccccc2)=NN1C1=NC(=O)S/C1=C\OCC
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
CCO/C=C1\SC(=O)N=C1N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+](CC(N1CCN(c2cc(ccc2)C)CC1)=O)(C)CCO
### Response:
Cc1cccc(N2CCN(C(=O)C[NH+](C)CCO)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1nnc(-c2cccnc2)n1Cc1ccccc1)N1CCOCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)C[C@@H](Cc1cccc(Cl)c1)[NH2+]C[C@H]1CCCS1(=O)=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccc(C)cc1
Fragment 2: [5*]N([5*])c1cc([16*])ccc1Cl
### Response:
Cc1ccc(CNC(=O)CN(c2cc(C(F)(F)F)ccc2Cl)S(C)(=O)=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1n(CC)nc(C([O-])=O)c1Br
### Response:
CCn1cc(Br)c(C(=O)[O-])n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(-n2ncc(c2C)[C@H](O)C)nc(cc(n1)C)C
### Response:
Cc1cc(C)nc(-n2ncc([C@@H](C)O)c2C)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)C[NH+](C)Cc2ccc(Cl)nc2)c(C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(CC(C)C)cc(NC(=O)Nc2ccc(C(NC)=O)cc2Cl)cn1
### Response:
CNC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)c(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)OC)NCc1ccc(cc1)C
### Response:
COc1ccc(NCc2ccc(C)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCCCCCC1
Fragment 2: [1*]C(=O)c1cnn2c1nc([O-])c1ccccc12
### Response:
O=C(NC1CCCCCCC1)c1cnn2c1nc([O-])c1ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CS[C@@H](C)C(=O)N1CCC[C@H](O)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [1*]C(=O)c1ccc(S([12*])(=O)=O)cc1
### Response:
C[C@H]1CN(C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)CCO1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1nc2ccc(Cl)cc2cc1F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]1Cc2ccccc2O1
Fragment 2: [5*][NH2+][C@@H]1CCO[C@]2(CCOC2)C1
### Response:
c1ccc2c(c1)C[C@H](C[NH2+][C@@H]1CCO[C@]3(CCOC3)C1)O2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccoc1
Fragment 2: [4*]Cc1ccc(Cl)s1
### Response:
C[C@H]([NH2+]Cc1ccc(Cl)s1)c1ccoc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1C(=O)/C(=C/c2ccc(Cl)cc2)S/C1=N\c1ccncc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CC[C@H](NC(NNc2ccccn2)=O)C1=O)CCc1ccccc1
### Response:
O=C(NNc1ccccn1)N[C@H]1CCN(CCCc2ccccc2)C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@H](N(C(CSc2sc(NC(=O)CCC)nn2)=O)[C@@H]1C)C
### Response:
CCCC(=O)Nc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCN(CC1CC1)C(=O)c1ccn2cncc2c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C)c(CC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccc2)C3)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2ccc(OC(=O)c3cccnc3N3CCCCC3)cc2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [12*]S(=O)(=O)c1ccc2nc([14*])cc([16*])c2c1
### Response:
CCN(CC)S(=O)(=O)c1ccc2nc(-c3ccncc3)cc(C(=O)[O-])c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1cccc([N+](=O)[O-])c1
Fragment 2: [7*]C1C(=O)NN([10*])C1=O
### Response:
Cc1ccc(N2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1n(CC(=O)N(CC)C2CC2)c(=O)c(cc1[N+](=O)[O-])C(OC)=O
### Response:
CCN(C(=O)Cn1cc([N+](=O)[O-])cc(C(=O)OC)c1=O)C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)cc1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1c(C)[nH]c(C(=O)COc2ccc(NC(C)=O)cc2)c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(Cl)cc1Cl
Fragment 2: [3*]OCc1nc(C#N)c(N[5*])o1
### Response:
N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCN1CCOCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=S)C1(C(=O)N2CC[NH+]3CCC[C@H]3C2)CCCCCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(C2=NN(C(=O)COc3ccc([N+](=O)[O-])cc3)[C@H](c3ccco3)C2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc2c1NC(=O)CO2
Fragment 2: [4*]Cc1nccn1C
### Response:
Cn1ccnc1COc1cccc2c1NC(=O)CO2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[C@H](Cn1cc[nH+]c1)c1ccccc1)c1nc2ccccc2c(=O)[nH]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CS(=O)C[8*]
Fragment 2: [14*]c1cc([14*])on1
### Response:
Cc1cnc(C[S@](=O)Cc2cc(-c3ccccc3)on2)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc([C@@]2(CC(=O)N(C)Cc3nc4ccccc4s3)CC(=O)N(C3CCCC3)C2=O)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N(C)C(=O)C2=CCCCO2)cc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12n(c(n(c1cccc2)CCC)=O)CCC(=O)Nc1c(c(ccc1)Cl)C
### Response:
CCCn1c(=O)n(CCC(=O)Nc2cccc(Cl)c2C)c2ccccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cccc(S(=O)(=O)[N-]c2nccs2)c1)c1ccon1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(C(=O)N2CCN(Cc3c[nH]nc3-c3ccccc3F)CC2)o1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC#Cc2ccccc2)c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(Br)c(F)c1
Fragment 2: [16*]c1ccc(Br)c(F)c1
### Response:
CCN1CCO[C@@H](COc2ccc(Br)c(F)c2)C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCc1ccc(CCNC(=O)C(=O)Nc2cccc(SC)c2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H]2O[C@@H]1[C@H](C(N1CCC(=CC1)c1ccc(cc1)OCC)=O)C2
### Response:
CCOc1ccc(C2=CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Nc1cnccc1SCc1ncon1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCNC(=O)NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(c1ccc(Br)o1)N(CCO)Cc1ccccc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CSc1ncc(-c2ccccc2)n1C1CC1)NCC(F)(F)F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [4*]Cc1cc([16*])cs1
### Response:
C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)NC(=O)C[C@H](C)NC(=O)N1CCN(c2ccccc2O)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(c1ccc(C[NH2+]C)cc1F)C(C)C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@H](NC(=O)CCSc1ccccn1)[C@H]1CCCO1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCS(=O)(=O)N(C)C1CC[NH+](Cc2ccc(C(=O)OC)c(F)c2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1ccc(-c2cc(C(=O)NC[C@@H]3CCOC3)c3ccccc3n2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CC(=O)N(C[8*])/C(=N/c2ccc(F)cc2)S1
Fragment 2: [16*]c1ccc(OC)c(OC)c1
### Response:
COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccc(F)cc2)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(N2C(=O)S/C(=C\c3cccc(F)c3)C2=O)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)OC(=O)c1nc2ccccc2nc1Nc1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(CCC(=O)c2ccc(Br)cc2)=O)c(C)c(cc(S(=O)(=O)N)c1)C
### Response:
Cc1cc(S(N)(=O)=O)cc(NC(=O)CCC(=O)c2ccc(Br)cc2)c1C |
functional_group | ### Instruction:
Does the molecule contain a ether group?
[NH3+][C@H]1CCC[C@@H]1CC[NH+]1CC[C@H](N2CCOCC2)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(S(=O)(=O)NCCOCC(F)(F)F)cc1F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([14*])nn1
Fragment 2: [5*]Nc1ccc(F)cc1F
### Response:
CNS(=O)(=O)c1cc(-c2ccc(Nc3ccc(F)cc3F)nn2)ccc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C(=O)/C=C/c2cnn(C)c2)nnn1-c1ccccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(N(C(c2ccncc2)=O)Cc2c([nH]c3c(cccc3c2)C)=O)cccc1C)C
### Response:
Cc1cccc(N(Cc2cc3cccc(C)c3[nH]c2=O)C(=O)c2ccncc2)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N1CCC[C@H](O/N=C(/N)Cc2cccnc2)C1=O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N/C=C/N[5*]
Fragment 2: [5*]N(C)C
### Response:
CN(C)C(=O)N/C=C/NC(=O)N(C)C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(N1CCN(CCc2ccccc2)CC1)C1(c2cc(-c3cccs3)on2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cc(CN[C@@H]2CC[C@@H]([NH+](C)C)C2)c(-c2ccncc2)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C(NC2CCCCCC2)=O)cnc1-n1c(C)c(c(C)n1)C
### Response:
Cc1nn(-c2ccc(C(=O)NC3CCCCCC3)cn2)c(C)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(=O)[nH]c(/N=C(\N)N(C)C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H]1CC[C@](O)(Cc2nc(-c3ccccc3)cs2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc2ccc(NC(=O)[C@H](C)Oc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC[NH+]([C@@](C(=O)c1ccc(c(c1)OC)Cl)(C)CC)CC
### Response:
CC[NH+](CC)[C@@](C)(CC)C(=O)c1ccc(Cl)c(OC)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccncc1NC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOCC(=O)Nc1ccc(S(=O)(=O)/N=C(/C)[O-])cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(NCC(=O)N(C)C2CCC(C)CC2)ccc1-n1cnnn1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(F)cc(CNC(=O)NC[C@@H]2CC[NH+](CC(C)C)C2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccccc1-c1ncc(C[NH+]2CCn3cncc3C2)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)Nc1ncnc(Nc2ccc(I)cc2)c1N)C(=O)[O-]
### Response:
Nc1c(Nc2ccc(I)cc2)ncnc1Nc1ccc(C(=O)[O-])cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cc(C)on3)no2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C=CCc1cc(CNC(=O)c2ccco2)cc(OC)c1OC
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ncccn1cc(C[NH+](C[C@@H](C)Cc1ccc(cc1)OC)C)n2
### Response:
COc1ccc(C[C@H](C)C[NH+](C)Cc2cn3cccnc3n2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1ccc(OP(=O)(c2ccccc2)c2ccccc2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1ccccc1[16*]
Fragment 2: [16*]c1ccccc1
### Response:
COC(=O)c1ccccc1N(C)C(=O)CN1CCN(c2ccccc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1C[C@H](C)C[NH+](C[C@@H](O)CCO[C@@H]2C[C@@H]3CC[C@@]2(C)C3(C)C)C1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@]1(CSc2ccccc2C(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)NC(=O)NC1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC[C@H](NC(CNC(c1cc(C)ccc1)=O)=O)C(OC)=O
### Response:
CC[C@H](NC(=O)CNC(=O)c1cccc(C)c1)C(=O)OC |
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