task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNc1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)NCC(=O)Nc1nc(-c2ccc3ccccc3c2)cs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)ccc1OC
Fragment 2: [5*]NC1CCC1
### Response:
COc1ccc(Cl)cc1NC(=O)NC1CCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)N[C@@H](C)C(=O)N1CCc2ccccc21
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCn1cc[nH+]c1CN1CCC(C(=O)N2CCCC2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(C)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)OC[C@H]([C@H]1CCc2c(cccc2)C1)[NH3+]
### Response:
CC(C)OC[C@@H]([NH3+])[C@H]1CCc2ccccc2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1C[C@@H](c2cc(=O)[nH]c(NCc3cccs3)n2)CN1C1CCCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(Cc2cc(C)ccc2C)nnc(C(=O)[O-])c1-c1cc(Cl)ccc1
### Response:
Cc1ccc(C)c(Cn2nnc(C(=O)[O-])c2-c2cccc(Cl)c2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [14*]c1n[nH]c([14*])n1
### Response:
Clc1cnccc1-c1nc(-c2cccs2)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1nn(-c2ccccc2)c(C)c1C(=O)NCc1ccccc1Cl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1[C@@H](NC(=O)Cc2c[nH]c3ccccc23)CCC[C@@H]1C
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)CC[NH+]1Cc2cccc(NC(=O)C(=O)NC[C@@H]3CC=CCC3)c2C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](c1c(cccc1)C)(CC(=O)Nc1cc(nn1C)CCC)C
### Response:
CCCc1cc(NC(=O)C[C@H](C)c2ccccc2C)n(C)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc([C@@H]2CCCN(C(=O)Nc3cnccc3C)C2)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2
### Response:
CCOc1ccccc1NC(=O)C[C@H](C)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OS(=O)(=O)c1cc(F)cc(F)c1
Fragment 2: [16*]c1cccc(F)c1
### Response:
O=S(=O)(Oc1cccc(F)c1)c1cc(F)cc(F)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CCN([5*])CC1
Fragment 2: [12*]S(=O)(=O)c1cc([16*])ccc1C
### Response:
CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C)n4)ccc3C)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[C@H](c1cccc(C(F)(F)F)c1)C1CC1)[C@@H]1C[C@@H]1[N+](=O)[O-]
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(NC(=O)NCCC[NH+]2CCCCC2)cc1S(C)(=O)=O
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CC[C@H](C(=O)[O-])[C@H]([NH+]2CCN3CCC[C@@H]3C2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Fc1cncc(CCc2nc(C3CC3)no2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCN1C(=O)S/C(=C/c2cc(C)n(-c3cccc([N+](=O)[O-])c3)c2C)C1=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCCNc1nc2c(-c3cccc(Cl)c3)nnn2c2ccccc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(O)(C)CCc1ccc(cc1)C(N1CCCO[C@@H](C[NH+]2CCCC2)C1)=O
### Response:
CC(C)(O)CCc1ccc(C(=O)N2CCCO[C@@H](C[NH+]3CCCC3)C2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc(C)cc1
Fragment 2: [16*]c1cccc(F)c1
### Response:
Cc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1cccc([16*])c1
Fragment 2: [15*][C@H]1C[C@@H]1[15*]
### Response:
COC(=O)c1cccc(CCNC(=O)N[C@H]2C[C@@H]2c2ccccc2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#CC1(C#N)[C@H](C(N)=O)[C@@H]1c1ccc(F)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=c1ccccn1CCCCNc1nnc(C(F)F)s1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1CNC(=O)c1nn(C)c(=O)c2ccccc12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)CCNC(=O)C1C[C@@H](C)O[C@@H](C)C1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1nc(-c2sccc2)no1)S[C@@H](C)C(=O)Nc1c(ccc(c1)F)F
### Response:
C[C@H](SCc1nc(-c2cccs2)no1)C(=O)Nc1cc(F)ccc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)C[NH+]1C[C@@H]2CCCCN2C[C@@H]1C(C)C
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(c1cc(N2CCC(c3nc4ccccc4s3)CC2)ccc1[N+](=O)[O-])N1CCCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)CCNC(=O)[C@H]1CCCN(c2ccnc(-c3cccc(F)c3)n2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[C@H]1CC[NH2+]C1)c1ccc(OC(F)F)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@@H](C)O[C@@H](C)C1
Fragment 2: [16*]c1ccc(Br)cc1Br
### Response:
C[C@@H]1CN(C[C@H](O)COc2ccc(Br)cc2Br)C[C@H](C)O1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cncn1-c1ccc(C(=O)C)cc1
### Response:
CC(=O)c1ccc(-n2cncn2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)cc2F)c(F)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [9*]n1ccnn1
### Response:
CCN(Cc1ccccc1)C(=O)c1ccc(-n2ccnn2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C#N)cc1
Fragment 2: [11*]SCC
### Response:
CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(C)cc1-2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nnc(CS(=O)(=O)Cc2c(F)cccc2Cl)n1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@@H]1Cc2ccccc2N(CCCCCCS)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(/N=C2/N(C)C(=O)[C@H](CC(=O)Nc3ccc(cc3)I)S2)ccccc1
### Response:
CN1C(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S/C1=N\c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)C1(CNC(=O)[C@H]2CCCc3ccccc32)CCOCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCc1ccc(Cl)c(CC)c1NC(=O)NCC[NH+]1CCC(OC)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COCC[C@@H](C)C(=O)Nc1cc(NC(=O)c2ccccc2)ccc1C
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)C(=O)/C=C1/SCC(=O)N1Cc1cc2c(cc1Br)OCCO2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=[N+]([O-])c1ccc(N2CCC(c3ccccc3)CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Cc1cccs1)NCc1cccc(C(F)(F)F)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(NC(=O)N(C)Cc2ccccc2)cc1OC1CCCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](NC(=O)NCc1ccc(OC)nc1)c1cccc([N+](=O)[O-])c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
N#C[C@@]1([C@H](O)c2cc(Cl)cc(Cl)c2)CCOC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC[NH+]1CCN(C(=O)CSc2ccc(C)cc2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC1(C)CN(C/C(N)=N/OCC(=O)NC2CC2)CCO1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)ccc1F
Fragment 2: [16*]c1cc(Cl)ccc1F
### Response:
CCCCNC(=O)Nc1cc(Cl)ccc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1[C@@H]([C@@H]2c3ccccc3O[C@](N1)(C2)C)C(Nc1ccc(cc1)C)=O
### Response:
Cc1ccc(NC(=O)[C@H]2C(=O)N[C@]3(C)C[C@H]2c2ccccc2O3)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(/C=C/C[NH2+]C(C)C)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)NC(=O)CN1CCN(C(=O)Nc2cccc3cnccc23)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [11*]Sc1nnc([14*])c2ccccc12
### Response:
O=C1CN(C(=O)CSc2nnc(-c3ccccc3)c3ccccc23)c2ccccc2N1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCOC(=O)[C@H]1CCCN(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CSc2cc3ccccc3[nH]2)cc1C[NH3+]
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSCC[C@@H](NC(=O)[C@H](C)n1cccn1)c1nnc2ccccn12
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H]1CCCCC1(C)C
Fragment 2: [4*]C[C@H]1CCCOC1
### Response:
CC1(C)CCCC[C@@H]1[NH2+]C[C@H]1CCCOC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(CC)c(NC(=O)CCc2c(C)noc2Cl)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC/[NH+]=C(/NCC(=O)OC(C)(C)C)N1C[C@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc(c1C)F)C(NCCNC(=O)Nc1ccc(c(F)c1F)F)=O
### Response:
Cc1ccc(C(=O)NCCNC(=O)Nc2ccc(F)c(F)c2F)cc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@@H]1c2ccccc2C[C@H]1P(O)(O)=S
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1)NC(=O)N[C@H]1CCS(=O)(=O)C1)Br
### Response:
O=C(Nc1cccc(Br)c1)N[C@H]1CCS(=O)(=O)C1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CSc1nnc(S[C@@H](C)C(=O)N(C)C2(C#N)CCC(C)CC2)s1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSCCCCNC(=O)N[C@H](C)c1cccc(Br)c1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [8*]C(C)(C)C
### Response:
CC(C)(C)c1ccc([C@H](C#N)NC(=O)Cc2coc(-c3cccs3)n2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@]1(C)CCCN(C(=O)NC[C@@H]2CN3CCC[C@@H]3CO2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCn1nc(C)c(CNC(=O)c2nn(CC)c3ccc(Cl)cc3c2=O)c1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(C(F)(F)F)nn1CCNC(=O)[C@H]1COc2ccccc2C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1noc(C)c1C(=O)Nc1ccccc1OCC(C)C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(C)c(S(=O)(=O)NCc2cccc3cccnc23)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)C)n1C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+]1CCN(CCOc2cccc(N)c2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CSc1ccc(COC(=O)c2c(C)oc(-n3cccc3)c2C#N)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C(=O)NCc2ncn(C)n2)nn1-c1ccc(Br)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nncn1[9*]
Fragment 2: [5*]N[C@H]1CCSc2ccc(F)cc21
### Response:
CC(C)n1cnnc1CN[C@H]1CCSc2ccc(F)cc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)Cn1cc(C(=O)N[C@H]2CCCc3cc(OC(F)F)ccc32)nn1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]CC
Fragment 2: [5*]NCc1cc(C)c(F)c(C)c1
### Response:
CC[NH2+]C[C@@H](C)C(=O)NCc1cc(C)c(F)c(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12[C@H](OCc3sc(nc3)NCCC)CCCc1cccc2
### Response:
CCCNc1ncc(CO[C@@H]2CCCc3ccccc32)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCC(CCNC(=O)c2cn(nc2CC)C)C1)CC(F)(F)F
### Response:
CCc1nn(C)cc1C(=O)NCCC1CCN(CC(F)(F)F)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(Cc1ccccn1)C(=O)C1(c2ccc(F)cc2)CCOCC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(C)cc1NC(=O)CSc1cc(N2CCN(c3ccc(F)cc3)CC2)ncn1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)c1ccccc1
Fragment 2: [13*][C@@H]1C[C@H](C#N)[C@H]2C=Cc3ccccc3N12
### Response:
N#C[C@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cnc2c(=S)[nH]cnc21
Fragment 2: [13*][C@H]1O[C@@H](CO)[C@H]2OC(C)(C)O[C@H]21
### Response:
CC1(C)O[C@@H]2[C@H](O1)[C@H](CO)O[C@@H]2n1cnc2c(=S)[nH]cnc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccnc(N2CCC3=NN=C(c4ccccc4Cl)[C@H]3C2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCOc1ccccc1CN(C)C(=O)N[C@H]1CCSc2ccc(C)cc21
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccccc1
Fragment 2: [5*]NCc1ccccc1OC
### Response:
COc1ccccc1CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)[C@H](C)c2nc3ccccc3n21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(OC)c(S(=O)(=O)N[5*])c1
Fragment 2: [5*]Nc1cc([N+](=O)[O-])ccc1C
### Response:
COc1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1S(=O)(=O)NC(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC[C@H](NC(=O)NCc1ccc([S@](=O)C)cc1)c1c(O)cccc1
### Response:
CC[C@H](NC(=O)NCc1ccc([S@@](C)=O)cc1)c1ccccc1O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2c(c1)SC(=O)C2=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(NC2CCN(C(=O)NCc3cccc4ccccc34)CC2)[nH+]1
### Response:
4 |
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