task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(N[C@@H](CCCO)c1ccccc1)c1cc(Cl)ccc1O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [9*]n1cc(C#N)c(C)n1
### Response:
Cc1nn(-c2ccccc2)cc1C#N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c2ccccc2c1)/C=C/c1ncnc(c1)C([O-])=O
### Response:
O=C([O-])c1cc(/C=C/c2cccc3ccccc23)ncn1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC1CC[NH+](C[C@H]2CCCN(C(=O)[C@H](C)NS(=O)(=O)c3ccccc3)C2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]1CCCO1
Fragment 2: [1*]C(=O)c1ccc(CC)cc1
### Response:
CCc1ccc(C(=O)Nc2sccc2C(=O)NC[C@H]2CCCO2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1sc(-c2ccco2)nc1C(=O)OC[C@@H]1COc2ccccc2O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)S(=O)(=O)c1ccc([16*])cc1
Fragment 2: [8*]CC#C
### Response:
C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C(C)C)cc2)sc2ccc([N+](=O)[O-])cc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(OC)c1)S(Nc1c(C(=O)[O-])cccc1C)(=O)=O
### Response:
COc1ccc(S(=O)(=O)Nc2c(C)cccc2C(=O)[O-])cc1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
FC(F)(F)c1nc2ccccc2n1CC1CC[NH2+]CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](CC(N1CCCN(C(=O)c2ccc(F)cc2)CC1)=O)C(C)C
### Response:
CC(C)[C@@H](C)CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1nnc(C2CCCCC2)o1)[C@@H]1COc2ccccc2O1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H]2C[C@@H](c3ccc(Cl)cc3)n3ncnc3N2C(=O)C2CC2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2=O)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@H]([15*])C1
Fragment 2: [8*]CC(C)C
### Response:
COC(=O)Cc1ccc(C[NH+]2CC[C@H](CC(C)C)C2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1csc(CC)n1
Fragment 2: [5*][NH2+][C@@H]1c2cccc(F)c2CC[C@H]1C
### Response:
CCc1nc(C[NH2+][C@@H]2c3cccc(F)c3CC[C@H]2C)cs1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1cc(C)ccc1OCC(=O)NNC(=O)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(ncc(Cl)c1C(=O)[C@H](C#N)c1n(C)c2c(cccc2)n1)SC
### Response:
CSc1ncc(Cl)c(C(=O)[C@H](C#N)c2nc3ccccc3n2C)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c1c(C[C@H](C(Nc1ccc3c(nc(o3)C)c1)=O)NC(=O)c1cccs1)c[nH]2
### Response:
Cc1nc2cc(NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)c3cccs3)ccc2o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](NC(=O)C1CCC(NN=1)=O)C)OC
### Response:
COC[C@@H](C)NC(=O)C1=NNC(=O)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)Cc1noc(CCCCC(=O)[O-])n1
### Response:
5 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
NC(=O)c1cccc(CSc2ccc(N)cc2Cl)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](SCc1cc(=O)n2ccsc2n1)C(=O)NCc1cccs1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N[C@@H]1C[C@@H](CC1)SC)c1cccc(c1)I
### Response:
CS[C@@H]1CC[C@H](NC(=O)c2cccc(I)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])C(C)C
Fragment 2: [4*]Cc1ccc(S(=O)(=O)NC)s1
### Response:
CNS(=O)(=O)c1ccc(CNC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@](O)(CN[C@H](Cc1ccncc1)C(F)(F)F)c1ccc(F)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=c1cc(CSc2n[nH]c(=O)n2C[C@@H]2CCCO2)c2c(ccc3ccccc32)o1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1[nH]nc(NC(=O)Nc2ccc(OCCOC)nc2)c1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(NNC(=O)c1ccc2c(c1)OCCO2)c1ccoc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1/C(=N/C([6*])=O)S[C@@H]2CS(=O)(=O)C[C@@H]21
Fragment 2: [16*]c1ccc2c(c1)OCCO2
### Response:
COc1ccc(C(=O)/N=C2\S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCCO3)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC(C1)CN(C)C(=O)C(Nc1cccc(c1)SC(F)F)=O
### Response:
CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(cc1)I)C(=O)Nc1ccc(I)cc1
### Response:
O=C(Nc1ccc(I)cc1)c1cccc(I)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@]1(CNC(=O)Nc2ccc3c(c2)COC3)CCCS1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
Oc1ccccc1N1CCN(c2ncnc3scc(-c4ccc(F)cc4)c23)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCn1c(nc2ccccc21)CNc1cccc(C)c1
### Response:
CCn1c(CNc2cccc(C)c2)nc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1C[C@@H](c2cccc(F)c2)N(C(=O)N[C@@H](C)c2cccc(C#N)c2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Clc1nn(CN2CC[C@H](Oc3cccnc3)C2)c2ccccc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
c1cc(C[NH2+][C@@H](c2cccs2)C2CCCC2)cc(Cn2ccnc2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCS(=O)(=O)c1cccc(-c2nc(CCOC)no2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1ccc([C@@H]2C[C@@H]2/C([O-])=N/S(=O)(=O)CCCF)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=Cc1c(-c2ccccn2)nc2sccn12
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)nc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCC[C@]1(CC)CC(=O)NC(=O)[C@H]1c1ccccc1Br
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C(=N)NCC12CC[NH+](C)CC2
Fragment 2: [16*]c1ccc(Cl)c(Br)c1
### Response:
C[NH+]1CCC2(CC1)CNC(=N)N2c1ccc(Cl)c(Br)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cn1c(=O)n(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)c2ccccc21
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1c(C(OCC)=O)cc(Cl)c(NC(c2cccc(c2)OC)=O)c1
### Response:
CCOC(=O)c1cc(Cl)c(NC(=O)c2cccc(OC)c2)cc1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)NS(=O)(=O)c1cc(C(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1F
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1cccc(S(=O)(=O)Nc2ccccc2N2CCOCC2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1nc(CSc2nncc3ccccc23)nc2ccccc12
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1c(C[4*])nc2ccccc2c1C
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1c(CSc2cc(C)nc(C)n2)nc2ccccc2c1C |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C=CCn1c(/N=C/c2cc(Br)ccc2O)[nH+]c2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N/C(=N/O)c1ccc(C(F)(F)F)nc1OCc1ccco1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccc(cc1NC(CO2)=O)S(Nc1ccccc1F)(=O)=O
### Response:
O=C1COc2ccc(S(=O)(=O)Nc3ccccc3F)cc2N1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)(C)Oc1cc(CNC(=O)NC[C@@H]2Cc3ccccc32)ccn1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccccc1OCC(=O)O[C@@H](C)c1nccs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCNC(=O)/C(=C\c1cccs1)NC(=O)c1ccc(C)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cc(C)cc(O)c1C=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(C)=O)c2)n1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [4*]CCO
### Response:
CCN(CCO)C(=O)N[C@H]1CC(=O)N(C(C)(C)C)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(CN(C)C(=O)N[C@H]2CCOc3ccccc32)no1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1CCCC2
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)Oc1cccc(C(=O)Nc2nn(C)cc2C#N)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(F)c(N[5*])c1
Fragment 2: [4*]Cc1ccc(CN[5*])cc1
### Response:
CC(=O)Nc1cc(C(=O)NCc2ccc(C[NH+]3C[C@H](C)C[C@H](C)C3)cc2)ccc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)C(=O)NC[C@@H]1CCC[NH+](C[C@H](O)c2cccc(Cl)c2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc([C@H](C)NC(=O)CN(C)S(=O)(=O)c2ccc(Cl)nc2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc(Cl)cc1NC(=O)C(=O)NCC[NH+]1CCC(c2ccsc2)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(C(C)(C)CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H](C)O1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccco1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCCc2ccccc21
Fragment 2: [4*]Cc1cnn([9*])c1
### Response:
O=C(NCc1cnn(-c2ccccc2)c1)N[C@H]1CCCc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)c1ccc2oc(c(c2c1)C)C(NNC(Nc1c(F)ccc(C)c1)=S)=O
### Response:
COc1ccc2oc(C(=O)NNC(=S)Nc3cc(C)ccc3F)c(C)c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])C(=O)[O-]
Fragment 2: [9*]n1cccn1
### Response:
O=C([O-])[C@@H](c1ccc(-n2cccn2)cc1)[NH+]1CCN(c2ncccn2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(NC(=O)c2cccc(Br)c2)cc1F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
NC(=O)c1cc([N+](=O)[O-])ccc1NCCC1=CCCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COC(=O)N(C)CC1CC[NH2+]CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)Cn2cnc3sc(-c4nc(-c5ccccc5)no4)c(C)c3c2=O)c(Cl)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)[C@@](O)(CC)[C@H]1CCCC(C)(C)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCn1ccc2cc(C=O)ccc21
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH2+]C[C@H](C)C(=O)Nc1snc(C)c1C(=O)[O-]
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cncc(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=[S@@](C)c1ccc(cc1)C[NH+](CC(Nc1c(C)cccc1C)=O)CC
### Response:
CC[NH+](CC(=O)Nc1c(C)cccc1C)Cc1ccc([S@](C)=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)C(NC(=O)NCc1cccc(c1)Cn1cncc1)CC
### Response:
CCC(CC)NC(=O)NCc1cccc(Cn2ccnc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc([14*])oc1=S
Fragment 2: [8*]Cc1csc(C)n1
### Response:
Cc1nc(Cc2nn(C[NH+]3CCc4ccccc4C3)c(=S)o2)cs1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](C(=O)N1CCCC1)N1CCN(C(=O)CC2(O)CCCC2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CC(=O)N([10*])C1
Fragment 2: [5*]Nc1cccc(Cl)c1
### Response:
O=C(Nc1cccc(Cl)c1)[C@H]1CC(=O)N(c2ccc(Br)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(C#N)c1
Fragment 2: [16*]c1cccc(C#N)c1
### Response:
N#Cc1cccc(OCc2ccc(SC(F)F)cc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(C[C@H](O)c1cccc(F)c1)NC[C@H](c1ccco1)[NH+]1CCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1C[NH+](C)[C@H]1CCC[C@@H]1SC
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccnc2ccccc12
Fragment 2: [11*]S/C(N)=[NH+]\N
### Response:
N/[NH+]=C(/N)SCc1ccnc2ccccc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](c1ccco1)(O)CNC(=O)[C@@H]1CCC(N1Cc1ccc(C)cc1)=O
### Response:
Cc1ccc(CN2C(=O)CC[C@H]2C(=O)NC[C@@H](O)c2ccco2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=O)[O-]
Fragment 2: [5*]Nc1ccc2c(c1)CCCC2
### Response:
O=C([O-])COCC(=O)Nc1ccc2c(c1)CCCC2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)o1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[O-][N+]1=C(c2ccccc2)C(c2ccccc2)=[N+]([O-])[C@@H]2CCCC[C@H]21
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1C[C@@H](CC1)c1cc(cc(Br)n1)Br
### Response:
Brc1cc(Br)nc([C@@H]2CCOC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1c(C)cc(C(=O)NNc2nc(-c3ccncc3)no2)c1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](C[NH2+]Cc1ccccc1Br)C[C@@H](C)O
### Response:
5 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H]1CC(N2CCN(CC2)C(=O)N2CCOCC2)C[C@@H](C)O1
### Response:
C[C@@H]1CC(N2CCN(C(=O)N3CCOCC3)CC2)C[C@H](C)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([C@](C)(O)CNC(=O)Nc2cnccc2C)o1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)CNc1ccc(Cl)cc1)c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(N)=O
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
NC(=O)c1cc(NC(=O)C(=O)NCc2cccc(Cl)c2)ccc1F |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COC[C@@H](N[C@H](C)c1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1
### Response:
Yes |
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