task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a ester group?
C=CC/N=C(\O)COC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)CC/C=C/c2ccccc2)cc1C(N)=O
### Response:
5 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-c2ncccc2C(=O)[O-])c(C)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1Cc1onc(n1)[C@@H](C)NC(c1c(cccc1)OCC)=O
### Response:
CCOc1ccccc1C(=O)N[C@H](C)c1noc(Cc2ccccc2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CNC(=O)NCc1ccccc1)Nc1cccc(F)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H]1CCC2(CCN([5*])CC2)O1
Fragment 2: [1*]C(=O)[C@H]1C=c2cc(C)ccc2=[NH+]1
### Response:
Cc1ccc2c(c1)=C[C@H](C(=O)NC[C@@H]1CCC3(CCN(C(=O)CC(C)C)CC3)O1)[NH+]=2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCC(C(C)C)CC1)C(NCCCN1C(NCC1=O)=O)=O
### Response:
CC(C)C1CCN(C(=O)NCCCN2C(=O)CNC2=O)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc2cc([16*])ccc2s1
Fragment 2: [8*]C(F)(F)F
### Response:
C[C@@H](CNc1nc2cc(C(F)(F)F)ccc2s1)C[C@@H](C)O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CC[NH+]1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ncnc2c1nc([S-])n2CCOCCC(C)C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@@H]1CN(CCC/[NH+]=C(/N)N[C@@H]2CCOc3ccccc32)C[C@@H](C)O1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@H](C)OC(c1ccc(cc1)F)=O)(=O)Nc1c(OC)ccc(c1)OC
### Response:
COc1ccc(OC)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(CCCn1ccnn1)NCc1nc(-c2cccc(Cl)c2)no1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1nc(N2C[C@@H](CCN3CCCC3=O)c3ccccc32)c2cc[nH]c2n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cc(OC)c(O)cc1[N+](=O)[O-]
Fragment 2: [14*]c1nncn1C
### Response:
COc1cc(CN2CCC[C@@H]2c2nncn2C)c([N+](=O)[O-])cc1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C[C@H](C)C#N)c1ncnc2ccc(C)cc12
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(CN1CCc2cc(F)ccc2C1)NCCc1ccc(F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
N#C[C@H]1CCC[C@H]1N1CCN(c2cccc[nH+]2)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cccc(NC(=O)Cn2nnc(C(=O)Nc3cc(Cl)ccc3OC)c2N)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=S(=O)(NCc1ccc(-n2cncn2)cc1)c1cccc(Cl)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(-c2cncc(C(=O)[O-])c2)ccc1F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(CCOc1ccccc1-c1ccccc1)N1CCN(CCO)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(NC(=O)CN2C(=O)C[C@@H](C)Sc3ccccc32)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC[NH+]1CCN([5*])CC1
Fragment 2: [8*]C(F)F
### Response:
FC(F)n1ccnc1CN1CC[NH+](CCN2CCOCC2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(/C=N\NC(=O)c2cccs2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCC[NH2+][C@H]1CCC[C@@H](Oc2ccccc2OCC)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(C)c(C)c1[C@@H](C)NC(=O)c1ccc(N2C[C@@H](C)O[C@H](C)C2)nc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccccc1Cn1cc(C(=O)c2ccccc2)c(=O)c2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC[C@@H](C)n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [5*]NC(CC)(CC)C[NH3+]
### Response:
CCC(CC)(C[NH3+])NC(=O)Cc1ccc(F)c(F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CC[C@@H]([NH2+][C@@H]2CCO[C@]3(CCOC3)C2)[C@H](C)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CN(c2ccc(CNC(=O)Nc3ncnn3C)c[nH+]2)C[C@@H](C)O1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[C@@H]1CN(c2ccccc2C#CCO)S(=O)(=O)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](NCc1[nH+]ccn1C)c1cccc(Cl)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)CNC(=O)CNC(=O)Nc1cnn(-c2ccccc2F)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2c(C(=O)[O-])cc(OC)cc2)cc(C(=O)[O-])c(c1)Cl
### Response:
COc1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)c(C(=O)[O-])c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc2c(cc1F)nc(CCl)n2Cc1cscc1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1CC[NH+](C)C[C@@H]1[C@H](O)Cc1ncnn1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([1*])=O
Fragment 2: [5*]Nc1cc(C)nn1[9*]
### Response:
Cc1ccc(-n2nc(C)cc2NC(=O)C(=O)N2CC[C@@]3(CCOC3)C2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc[nH]1
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(Cc1ccc[nH]1)N[C@H]1CCCN(c2ccccc2)C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n([C@H](C(C)C)C(N2C[C@H](c3ccc(F)cc3)OCC2)=O)cnc1
### Response:
CC(C)[C@H](C(=O)N1CCO[C@@H](c2ccc(F)cc2)C1)n1cncn1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CN(C(=O)c2csc(-c3ccsc3)n2)C(C)(C)CO1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc(OC(F)F)c([C@@H](C)[NH2+]C[C@H]2CN(C3CC3)CCO2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH+][nH]2)o1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1ccc[nH]1)N[C@H]1CCCN(c2ccccc2)C1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@@H](C)[NH2+]C
Fragment 2: [9*]n1nc(C)c([16*])c1C
### Response:
C[NH2+][C@H](C)c1c(C)nn(C[C@H]2C[C@H]3CC[C@@H]2C3)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](C(=O)NNC(=O)c1ccc(Cl)cc1)n1nnc(N2CCOCC2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1cc(OC)cc([C@@H](N[C@@H](C)c2ccc(F)cn2)c2[nH+]ccn2C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC[C@H](C)C(=O)NC[C@@]1([NH+](C)C)CCC[C@H](C)C1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([S@](=O)[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncc(Cl)cc1Cl
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
CCC(=O)N1CCC([NH+]2CCN(c3ncc(Cl)cc3Cl)CC2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cnn(CCCCC[NH+]2CCN(c3ccc(O)cc3)CC2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(Cc1[nH]cc(-c2ccc(Br)cc2)[nH+]1)C[C@H]1CCOC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
OC[C@H]1CN(Cc2ccccc2)CCO1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C)n(C2C[NH+](CC(=O)N[C@H](c3ccccc3)C3CC3)C2)n1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1=C2C(CCCC2=O)=N[C@@H]1C(N(C)Cc1ccc(OC(F)F)cc1)=O
### Response:
CC1=C2C(=O)CCCC2=N[C@@H]1C(=O)N(C)Cc1ccc(OC(F)F)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H](C)[P@@H](=O)[O-]
Fragment 2: [1*]C(=O)C[8*]
### Response:
C[C@H](NC(=O)Cc1ccccc1)[P@@H](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])CCCCC(=O)N1CCC(CO)CC1
### Response:
6 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCS(=O)(=O)C[C@H](C)[NH2+][C@@H](C)Cc1ccc(F)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [1*]C(=O)CC[8*]
### Response:
CC[C@@H]1CCCCN1C(=O)CCc1nc(-c2ccncc2)no1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCC[NH+]1CCCN(C(=O)c2ccccc2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [15*][C@H]1CCCC1=O
### Response:
CC(C)COCC[C@H]1CCCC1=O |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CN(C)c1cccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CC1C(=O)N(Cc1ccccc1)CC)C(=O)c1noc(c1)C
### Response:
CCN(Cc1ccccc1)C(=O)C1CN(C(=O)c2cc(C)on2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC([NH+](c1ccc(NC(C(=O)N2CC(C2)C(=O)NCC)=O)cc1)CC)C
### Response:
CCNC(=O)C1CN(C(=O)C(=O)Nc2ccc([NH+](CC)C(C)C)cc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1cnn(CCC)c1)c1c(nc2ccccc2c1)N1CCCC1
### Response:
CCCn1cc(NC(=O)c2cc3ccccc3nc2N2CCCC2)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]NCc1ccc(C)n1C
### Response:
Cc1ccc(CNC(=O)CSc2ccc(F)cc2)n1C |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
NC(=[NH2+])c1ccc(N2CC[NH+]3CCC[C@@H]3C2)c(F)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc2cnn(Cc3nc4c5c(ncn4n3)CCC5)c(=O)c2c1OC
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC(=O)[O-]
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
O=C([O-])CCN1CCC([NH+]2CCC[C@H](C(=O)NCc3cccnc3)C2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn([C@@H]2CCS(=O)(=O)C2)c2c1[C@H](c1cnn(C)c1C)SCC(O)=N2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H](CNS(N1CCC[C@@H](C1)C)(=O)=O)N1CCc2ccccc21
### Response:
C[C@H]1CCCN(S(=O)(=O)NC[C@@H](C)N2CCc3ccccc32)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)CN(CC(C)C)c1nnc(NC(=O)Nc2ccc3c(c2)OCCO3)s1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCC[C@@H]4CCCC[C@H]43)cnc21
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC1(C(=O)N[C@@H](C)[C@H](O)c2ccc(OC)cc2)CCC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2c(c1C)NC(=O)/C2=N\NC(=O)COc1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N1CCCS/C1=N\CCc1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
[NH3+][C@@H]1CCCC[C@@H]1/N=C/[C@@H]1C(=O)N=C(S)N(c2ccccc2)C1=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCOc1ccccc1NCC(=O)Nc1ccccc1C(N)=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccn2cc(CNS(=O)(=O)c3ccc(-c4ccccc4)cc3)nc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ncc1)S[C@H](C(=O)N1[C@@H](C2CCCC2)CCC1)C
### Response:
C[C@H](Sc1ccccn1)C(=O)N1CCC[C@@H]1C1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CN1CSCC1=O)NC1CCCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCN(Cc1cccc(F)c1)C(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(F)c(NCC(=O)Nc2cccc(F)c2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCCN1C(=O)[C@H]2[C@H](CC(C)C)[NH2+][C@@]3(C(=O)Nc4c(Cl)cccc43)[C@H]2C1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@@H](C)N1CCN(C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cccc(NC(=O)N2CCO[C@H](C(N)=S)C2)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NC[C@H]1CCCO1)N1CCN(c2nc3ccccc3n(Cc3ccccc3)c2=O)CC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(CO[C@@H]2CC[C@H]([NH3+])C2)s1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)n1c[nH+]c(S(=O)(=O)[N-]c2cc(C(F)(F)F)c[nH]c2=O)c1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(S(N)(=O)=O)c(ncc1)NCc1[nH+]cc([nH]1)-c1ccccc1
### Response:
NS(=O)(=O)c1cccnc1NCc1[nH]c(-c2ccccc2)c[nH+]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc2c(c1)OCO2
Fragment 2: [8*]CCCC
### Response:
CCCCn1c(N)c(N(C)C(=O)c2ccc3c(c2)OCO3)c(=O)[nH]c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CNC(=O)CSCc2c(C)nn(C)c2Cl)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCC1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1)NCc1cccnc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cccs1
Fragment 2: [8*]Cc1ccccc1
### Response:
C[C@@]12CO[C@@H](Cc3ccccc3)O[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H](O)[C@H]1CC(=O)NCc1cccs1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cncc(NC(=O)C2CCN(C(=O)Nc3ccccc3)CC2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)N[C@H](CSc1ccncc1)C(OC)=O
### Response:
COC(=O)[C@@H](CSc1ccncc1)NC(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCCCC1
Fragment 2: [16*]c1cc2c(cc1[N+](=O)[O-])OCO2
### Response:
O=C(NC1CCCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCC2(CC1)OCCO2 |
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