task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)C(=O)Nc1nc(CC(=O)Nc2cncc3ccccc23)cs1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1n(CCO)c2ccccc2n1CCO
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1ccc(NC(=O)c2cnc(Cc3ccccc3)s2)c(C[NH+](C)C)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccnc1
Fragment 2: [1*]C(=O)c1ccc([14*])nc1
### Response:
Cc1ccc2c(c1)O[C@H](C)CN2C(=O)c1ccc(-n2ccnc2)nc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](NC(=O)NCc1ccc([S@@](C)=O)cc1)c1ccccc1O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1CCCO1
Fragment 2: [5*]NC1CC=CC1
### Response:
O=C(NC1CC=CC1)c1cnc([C@@H]2CCCO2)s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1cnn(C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1CC[C@H](NC(=O)c2cc(C)c(C#CCN)s2)[C@@H]1C
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1[N+]#N
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc([C@@]2(C)C(=O)N(C(=O)N2)CCC(N2[C@@H](C)CCC2)=O)ccc1
### Response:
C[C@H]1CCCN1C(=O)CCN1C(=O)N[C@@](C)(c2ccccc2)C1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C(N)=O)nnn1-c1ccccc1Br
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [6*]C(=O)NNc1cccc(Cl)c1
### Response:
O=C(NNc1cccc(Cl)c1)[C@H]1CCC[C@H](C(F)(F)F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccc(F)cc3)n2)ccc1OC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)c([N+](=O)[O-])c(C)c1C(=O)N[C@@H]1CCC[C@@H]2OCC[C@@H]21
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1-n1cc(CN2CCC[C@@H](c3ncncc3-c3ccc(C)cc3)C2)cn1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(-c2nn(c(n2C)=S)C[NH+](C)[C@@H](CC)CSC)ccc1)F
### Response:
CC[C@@H](CSC)[NH+](C)Cn1nc(-c2ccccc2F)n(C)c1=S |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(CCO)c1ncnc(Nc2ccc3c(c2)OCO3)c1N
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C([C@H]2OCCC2)=O)CCN(CC1)C1CCN(CC1)C(CC)=O
### Response:
CCC(=O)N1CCC(N2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@H](Cc1ccc(C)cn1)[C@@H]1COCCO1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1COc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2N1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(CC(=O)Nc1ccc2c(sc(C(C)C)n2)c1)(NC)(=O)=O
### Response:
CNS(=O)(=O)CC(=O)Nc1ccc2nc(C(C)C)sc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1-c1nc(on1)[C@H](NC(N([C@@H](c1ccco1)C)C)=O)C)OC
### Response:
COc1cccc(-c2noc([C@@H](C)NC(=O)N(C)[C@H](C)c3ccco3)n2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@](C#N)(CCc1ccccc1)NC(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1csc(CS(=O)(=O)[C@H](C)c2ccc(F)cc2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1csc(NC(=O)N2CCC[C@H]2Cc2ccccc2)n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [5*][NH+]([5*])C(C)(C)C
### Response:
CC(C)(C)[NH+](CCC(=O)[O-])Cc1ccccc1C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccc(NC(=O)CCSc2nnc(C(F)(F)F)n2N)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
C[C@@H](CCc1ccccc1)NC(=O)C(=O)NCc1ccccc1Cl |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCc1ccccc1O[C@@H]1CCCC[C@@H]1[NH3+]
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Nc1nnc(SCC(=O)Nc2ccccc2NC(=O)c2ccc(C(F)(F)F)cc2)s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([16*])cc(Cl)n1
Fragment 2: [8*]C(F)(F)F
### Response:
O=C([O-])C1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)C(c1ccccc1)C(NC1CCN(CC1)S(CC)(=O)=O)=O
### Response:
CCS(=O)(=O)N1CCC(NC(=O)C(c2ccccc2)c2ccccc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@]1(CC[C@H](C=C1)C(C)(O)C)C
### Response:
CC(C)(O)[C@H]1C=C[C@](C)(O)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(C)[nH+]c1C
Fragment 2: [4*][C@H](C)c1sc([14*])nc1C
### Response:
Cc1ccc(N[C@H](C)c2sc(C(C)(C)C)nc2C)c(C)[nH+]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(=O)N1CCC[C@@H](/C([O-])=N/c2nc(-c3ccc(C)s3)n[nH]2)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)[C@@](N)(c1nccs1)CC2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1ccc([N+](=O)[O-])o1)Cc1cc(Br)cs1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
[NH3+]C[C@H]1CN(C(=O)c2cccc(-n3cccn3)c2)CCO1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCc1ncc(C(=O)NC(=N)c2cccc(OCC)c2)s1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(C)cc1
Fragment 2: [5*]NCC(=O)N/N=C/c1ccc(Cl)cc1
### Response:
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1([C@@H](O)[C@@H](O)[C@@H](OC1)Nc1ccc(cc1)[N+](=O)[O-])O
### Response:
O=[N+]([O-])c1ccc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(C)c1nc(-c2ccccc2)nc2c1CCN(C(=O)CO)C2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N2C[C@H](C(=O)N3CCN(c4c(C)nn(-c5ccccn5)c4C)CC3)CC2=O)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOC(=O)N1CCN(C(=O)C(=O)N/N=C\c2ccc(OC)cc2OC)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc([14*])n([9*])c1=O
Fragment 2: [5*]N1CCC[C@@H]([15*])C1
### Response:
COCCn1nc([C@@H]2CCCN(C(=O)C[C@@H]3CSc4nc(C)c(C)c(=O)n43)C2)n(C2CC2)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1=C[C@@H]2C[C@H]1C[C@@H]2c1[nH]c2c(n1)cccc2
### Response:
C1=C[C@@H]2C[C@H]1C[C@@H]2c1nc2ccccc2[nH]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCc2c(C(=O)NCc3ccc(S(N)(=O)=O)cc3)csc2C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCc1ccnc(OCC(F)F)c1)N[C@@H]1CCCC[C@H]1CO
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1C2[C@@H](c3ccc(Br)s3)C(C(=O)OC[C@H]3OCCC3)C(C)=NC=2CCC1
### Response:
CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(Br)s2)C1C(=O)OC[C@@H]1CCCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1Nc2c([16*])cccc2[C@H]2C=CC[C@H]21
Fragment 2: [16*]c1ccccc1OC
### Response:
COC(=O)c1cccc2c1N[C@H](c1ccccc1OC)[C@@H]1CC=C[C@H]21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CO[C@H](c2ccccc2Cl)CN1C(=O)[C@H](O)c1ccccc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(Cl)c1
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)c(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(=O)(c1cscc1Br)N
### Response:
NS(=O)(=O)c1cscc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCc1cc(Cl)nc(-c2ccccc2C2CC2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C)c(OCCC(=O)O[C@@H]2CCSC2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(CCNC(=O)COc2ccc(C(N)=O)cc2)c(C)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCN1CCN(C(=O)CC[C@H]2NN[C@H](CCc3c[nH]c4ccccc34)O2)[C@@H](C)C1=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[C@@]1(C(=O)N(CC(C)C)C2CCCC2)CC[NH2+]C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1Oc1ccc(Cl)cc1Cl
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(c1Cl)NC[C@@H](C)C#N)Cl
### Response:
C[C@@H](C#N)CNc1cccc(Cl)c1Cl |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@@H](Nc1ccc(C(=O)[O-])cc1)C1CC[NH+](C)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)CC1(CNC(=O)[C@@H](NC(N)=O)C(C)C)CCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc2cnccc12
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1nnc(NCCNc2ncccc2C(F)(F)F)c(C#N)c1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1cc(OS(=O)(=O)c2ccc3c(c2)C(=O)NCC3)ccc1Cl
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)c1cn(C2CCCCC2)nn1)c1ccccc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCO2)c1noc(C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1cccc(CNc2ncnc3c2cnn3-c2ccccn2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([14*])nn1[9*]
Fragment 2: [16*]c1ccccc1
### Response:
O=C(Nc1cc(-c2ccccc2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NCc1nn(-c2ccccc2)c2c1CCC2)NC1CCCCC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1ncc(S(=O)(=O)N[C@H](C)c2ccccc2)c1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC1(C)OC(=O)C(Br)(Br)C(=O)O1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Sc1nccn1C)c1c(F)cccc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(CN(C)C(=O)Nc2cc(C#N)ccc2Cl)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN([5*])[5*]
Fragment 2: [4*]Cc1cccnc1
### Response:
C[C@@H]1CCCN(C(=O)CN(Cc2cccnc2)C[C@@H]2CCCO2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccc(N[C@H](C)c2ccc(Br)s2)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](C)CC(C)(C)CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)o1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCc1cccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCCC1
Fragment 2: [4*]CC1([4*])CCOCC1
### Response:
Cc1nsc(NCC2([NH+]3CCCCC3)CCOCC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H]2c3nc[nH]c3CCN2C(=O)c2cc(C3CC3)nc3ccccc23)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCC[C@@H](c2[nH]cc[nH+]2)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)CCN1C(CN(CC1)Cc1c(C)nn(-c2ccccc2)c1Cl)=O
### Response:
COCCN1CCN(Cc2c(C)nn(-c3ccccc3)c2Cl)CC1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])/C=C\c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc2c(c1)OC[C@@H]2O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1ccc(C(=O)N(CC[NH+](C)C)c2nc3ccc(Cl)cc3s2)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1ccc(Cl)c(NC(=O)[C@H]2COc3ccccc32)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCC(=O)N[C@@H](C)c1ccc(-c2ccncc2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(N[5*])nc1
Fragment 2: [5*]N(C)C
### Response:
CCCCC[C@@H](C)Nc1ccc(C(=O)N(C)C)cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc2NC([C@H](Oc2cc1)C)=O)NC(CCc1sc2c(n1)cccc2)=O
### Response:
C[C@H]1Oc2ccc(NC(=O)CCc3nc4ccccc4s3)cc2NC1=O |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc(CNC(=O)c2ccc(C)c(-n3cccc3)c2)cc1OC
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(OC)cc1
Fragment 2: [3*]Oc1cc(C[NH3+])ccn1
### Response:
COc1ccc(Oc2cc(C[NH3+])ccn2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](CO)CSC[C@H](C)C(=O)NN
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCc1cccc(C[NH2+][C@@H]2CCC[C@@H](C)C2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CO[C@@H](C)CN1Cc1c[nH]nc1-c1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(NCc1ccccc1Cl)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc2cc(Cl)ccc2nc1C
Fragment 2: [5*]Nc1ccc2sccc2c1
### Response:
Cc1nc2ccc(Cl)cc2cc1C(=O)Nc1ccc2sccc2c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C/C(=N/Nc1nc(SCC(=O)Nc2ccc(C)cc2C)n[nH]1)c1ccncc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H](O)COC
Fragment 2: [8*]CC(C)C
### Response:
COC[C@H](O)CNc1nc(C)c(CC(C)C)c(C)n1 |
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