task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H](CO)C(C)C
Fragment 2: [1*]C(=O)c1cc(N)n[nH]1
### Response:
CC(C)[C@H](CO)NC(=O)c1cc(N)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
N#Cc1cc2c(nc1NC(=O)CN1C(=O)[C@@H]3[C@H](C1=O)[C@@H]1C=C[C@H]3C1)CCC2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(nc2c(c1C(=O)N1[C@H](CC)COCC1)ccc(c2)C)-c1cn(C)nc1
### Response:
CC[C@@H]1COCCN1C(=O)c1cc(-c2cnn(C)c2)nc2cc(C)ccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)N(C)c1ccc(OC(C)C)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1cccc([C@H]2Nc3c(Br)cccc3[C@@H]3C=CC[C@H]23)c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)[C@@H]([15*])[C@H](O)N([10*])C1=O
Fragment 2: [8*]CC(C)C
### Response:
COc1ccc2c(c1)=C1CCN[C@H]([C@@H]3C(=O)N(CC(C)C)C(=O)N(CC(C)C)[C@H]3O)[C@H]1[NH+]=2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Cc2c(CC1)ccc(c2)[C@@H](C)NC(C(=O)Nc1cc(c(OC)c(c1)F)F)=O
### Response:
COc1c(F)cc(NC(=O)C(=O)N[C@H](C)c2ccc3c(c2)CCCC3)cc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ncsc1CCSc1nnc(-c2ccco2)n1CC(C)C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1)[C@H](NC(=O)N[C@H]1[C@@](C)(CCC1)CO)c1ccco1
### Response:
C[C@@]1(CO)CCC[C@H]1NC(=O)N[C@@H](c1ccccc1)c1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(C1CCCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc(-n2nnc(C(=O)Nc3cccnc3Cl)c2C)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(=O)(N1CCC(C(Nc2c(OC)cc(OC)cc2)=O)CC1)(=O)C
### Response:
COc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c(OC)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1ccc(Br)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [4*]CC(N)=O
### Response:
CN(Cc1ncnn1C)C(=O)c1ccccc1OCC(N)=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(F)cc1S(=O)(=O)Nc1cccc(-c2csc3nc(C)cc(=O)n23)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ccc(-c2n[nH]cc2CN(CC(=O)N(C)C)CC(F)(F)F)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COC(=O)c1cc(N)c(C(C)(C)C)c(N)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC[C@@H]1CC=CC[C@H]1C
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)OC[C@@H]1CC=CC[C@H]1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1NC(=O)C[C@H](C)N(Cc2ccc(O)cc2)C1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[NH2+][C@]1(CO)CCC[C@@H]1CC[NH+](C)CC1CCC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1ccccn1)C(=O)Nc1ccccc1SC(F)F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cc(Br)cs1
Fragment 2: [5*]N[C@@H]1CCSc2c(F)cccc21
### Response:
Fc1cccc2c1SCC[C@H]2NCc1cc(Br)cs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1[C@@H]1C[C@@H]1C(=O)Nc1cccc(OCC(N)=O)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [16*]c1cc(Cl)c(OC)cc1OC
### Response:
CCCN(CCC)C(=O)Nc1cc(Cl)c(OC)cc1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CN(C)C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)s1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(N1C[C@H](C)O[C@H](C1)C)(=O)c1c(Br)ccc(Br)c1
### Response:
C[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2Br)C[C@H](C)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)c1cccs1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c2nc(NC(=O)c3ccccc3S(C)(=O)=O)sc2c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1nc(N2CCC[C@H]([NH+]3CCCC3)C2)c2ccsc2n1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)COC
Fragment 2: [5*]Nc1ccc([N+](=O)[O-])nc1
### Response:
COC[C@H](C)Nc1ccc([N+](=O)[O-])nc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(OC)c(NC(=O)c2cccc(NC(=O)C3CC3)c2)cc1F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cn1cc[nH+]c1CN[C@@H]1CCC[C@@H]1[C@@H]1CCC[NH2+]1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(NC(=O)N(C)Cc2csc([C@H](C)OC)n2)cc1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOC(=O)[C@]1(C#N)C(N)=C(C#N)C2=C(CCCC2)[C@H]1c1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])C1CCC(C[NH2+][C@H]2CCC[C@H](C3CC3)C2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [5*]N([5*])c1ncnc2ccsc12
### Response:
CCCN(CC(C)(C)C[NH3+])c1ncnc2ccsc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Oc1ccc(C(=O)OCc2nc(C3CC3)cs2)cn1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](C)[C@H]1CCN(c2nc(Cl)ncc2Br)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(C[C@H](OC1)C(N)=S)CCc1ccc(OC)cc1
### Response:
COc1ccc(CCN2CCO[C@H](C(N)=S)C2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[C@H]([8*])N[5*]
Fragment 2: [1*]C(=O)CO[3*]
### Response:
C[C@H]1CCCN(C(=O)COC(=O)C[C@@H](NC(N)=O)c2ccc(Cl)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCCC1
Fragment 2: [1*]C(=O)C[8*]
### Response:
Cc1cc(NC(=O)CC2CCCC2)n([C@@H]2CCS(=O)(=O)C2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(OC[C@@H]1CN(Cc2ccccc2)CCO1)c1ccncc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)[C@](C)([C@]1(C[NH3+])C[C@H](CC)CC1)O)Cl
### Response:
CC[C@@H]1CC[C@](C[NH3+])([C@](C)(O)c2ccc(Cl)cc2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC[NH2+]Cc1c(C)nn(C)c1N1CCN2C(=O)NC[C@@H]2C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1I
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(N[C@@]1(C(F)(F)F)C(=O)N=C2C1=C([O-])NC(=O)N2Cc1ccccc1Cl)c1cccnc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC1
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
CC(C)(O)CCc1ccc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1(C)CC[NH+](C[C@@H](O)c2ccccc2C)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2[nH]cc(CCNC(=O)C3CCN(c4ncnc5[nH]cnc45)CC3)c2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1Cl
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
CCc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1[NH+]=c2ccc([N+](=O)[O-])cc2=C1CC[NH3+]
Fragment 2: [6*]C(=O)[O-]
### Response:
[NH3+]CCC1=c2cc([N+](=O)[O-])ccc2=[NH+][C@H]1C(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(Nc1ccccc1)c1nnc([C@H]2CCCN(C(=O)Nc3ccc(F)cc3)C2)s1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(C(N)=S)/C=C/C(=O)[O-]
### Response:
NC(=S)S/C=C/C(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CSCC[NH2+]C1CCN(c2ccc(-n3cnc4ccccc43)cc2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)cc4F)CC3)ncnc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nc(C)sc1CNC(=O)CCc1nc(-c2ccccc2C)no1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1cc([C@@H]2CC(=O)N3CN(c4ccc(Br)cc4)CSC3=C2C#N)ccc1O
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1[C@H](c2ccc(Br)cc2)OCCN1C(=O)NCCOc1cccnc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [14*]c1cscn1
### Response:
CCC([NH3+])(CC)C(=O)N(C)Cc1cscn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(c1[N+]([O-])=O)[C@@H](CO)N)[N+](=O)[O-]
### Response:
N[C@H](CO)c1c([N+](=O)[O-])cccc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@H](C)NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2
### Response:
5 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]([8*])O
Fragment 2: [5*][NH+](C)C
### Response:
Cn1nccc1[C@@H](O)C[NH+](C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CNc2c(c(=O)nc(S)n2[9*])C1
Fragment 2: [5*][NH+]1CNc2c(c(=O)nc(S)n2CC[8*])C1
### Response:
CCCC[NH+]1CNc2c(c(=O)nc(S)n2CCc2ccccc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCc1cc(-c2cc(ccc2)C)ccc1)NC[C@H](C)C[C@H](C)O
### Response:
Cc1cccc(-c2cccc(CNC(=O)NC[C@H](C)C[C@H](C)O)c2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=S)N[C@H]1CCCc2c1cnn2C)c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNC(=O)[C@@H](C)CN(C)C(=O)c1ccc(-n2c(C)ccc2C)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCC1CC1)C1([NH+]2CCCCC2)CCCC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(CC)S(=O)(=O)c1ccc(Nc2ccc3c(c2)OCCCO3)c([N+](=O)[O-])c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccsc1
Fragment 2: [6*]C(=O)C[7*]
### Response:
CSc1ccc(C(=O)/C=C/c2ccsc2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)CC[NH2+][C@@H]2CCCN(c3cccnn3)C2)no1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O[C@@H](CNc1ccc(OC(F)F)cn1)c1ccco1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(OCCSC2N([C@H]3[C@@H](CS(=O)(C3)=O)N=2)c2ccccc2OC)cc1
### Response:
COc1ccccc1N1C(SCCOc2ccccc2)=N[C@@H]2CS(=O)(=O)C[C@H]21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)C(C)(C)CNC(=O)c1cc(NC(=O)C(C)(C)C)ccc1F
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)(CO)[C@@H](C[NH2+]C1CCN(c2ccccc2)CC1)c1ccccc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc2ccc(F)cc2s1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1CNC(=O)C1(Cc2cc(-c3ccccc3C)no2)CCOCC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C(=O)CNC1=NS(=O)(=O)c2ccccc21)c1cccc(C#N)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSC(C)(C)CNC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)C[7*]
Fragment 2: [7*]Cc1cc(F)c(F)c(F)c1
### Response:
O=C(/C=C/c1cc(F)c(F)c(F)c1)c1ccc([N+](=O)[O-])cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc([N+](=O)[O-])cnc1NCc1ccc(C(=O)[O-])o1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc2cn[nH]c12
Fragment 2: [16*]c1cnn(C)c1
### Response:
Cn1cc([C@@H]2CN(Cc3cccc4cn[nH]c34)CCO2)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cnc(C)s1
Fragment 2: [5*]N(C)C[8*]
### Response:
Cc1ncc(CN(C)C(=O)c2cccc3[nH]ncc23)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nsc(N2CCCN(S(=O)(=O)CCC3CC3)CC2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C([O-])CCC(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(N2C(=O)/C(=C\c3scc(Br)c3)NC2=S)ccc(C(C)C)c1
### Response:
CC(C)c1ccc(N2C(=O)/C(=C\c3cc(Br)cs3)NC2=S)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C(C)(C)CC[C@H]1C[NH+]1CCN(CC(C)(O)C)CC1)O
### Response:
CC(C)(O)CN1CC[NH+](C[C@@H]2CCC(C)(C)[C@@H]2O)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCCNC(=O)CSc1cc(C)c2ccccc2n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(NCCSc1c[nH]c2ccccc12)c1cnn2c1OCCC2
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCOCC1
Fragment 2: [4*][C@@H]([8*])CCOC
### Response:
COCC[C@@H]([NH2+][C@H](C)C1CCOCC1)c1ccc(Cl)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
NC(=O)c1csc(NC(=O)c2ccco2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1nc(SCC)sc1NC(=O)CCc1ccc(C)o1
### Response:
CCSc1nnc(NC(=O)CCc2ccc(C)o2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)ccc1OC
Fragment 2: [1*]C(=O)N1C[C@@H]([13*])O[C@@H](C)C1
### Response:
COc1ccc(Cl)cc1NC(=O)N1C[C@@H](c2ccccc2)O[C@@H](C)C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1Cl
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1c2ccc(F)cc2CC[C@@H]1C
Fragment 2: [9*]n1cccn1
### Response:
C[C@H]1CCc2cc(F)ccc2N1C(=O)[C@@H]1CCCN(c2cc(-n3cccn3)ncn2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(C)=O
Fragment 2: [5*]NCc1ccccc1
### Response:
CC(=O)N[C@H](C(=O)NCc1ccccc1)C(=O)Nc1ccc(C(C)C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC(NC(N2CCCC[C@H]2CC(=O)C)=O)CC1
### Response:
CC(=O)C[C@@H]1CCCCN1C(=O)NC1CCCCC1 |
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