task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NNC(=O)Cc2c[nH]c3ccccc23)s1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+](CC)Cc1ccccc1NC(=O)[C@@](C)([NH3+])CC
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [11*]Sc1nc2ccc(C)cc2c(=O)n1C
### Response:
Cc1ccc2nc(SCC(=O)NC(C)(C)C)n(C)c(=O)c2c1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1cc2c(cc1C)N(Cc1cccc(F)c1)[C@@H]([C@@H]1C=CC=NC1=O)N2
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cc2noc(-c3ccccc3)c2cc1Cl
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCCC[C@H](C)[NH+]1CCC(NC(=O)c2ccc(C)s2)CC1
### Response:
7 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC[C@@H]1CCCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)Cc2cccc(C)c2)cc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CS[C@H](C)C[NH2+][C@H]1c2ccccc2C[C@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H]1CN(C(=O)CCc2cccs2)CCO1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCc1ccc(C(=O)Nc2cc(-c3nn4cnnc4s3)ccc2OC)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)NC(=O)[C@H]1COc2ccccc2O1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C(CCC2CCOCC2)=O)CCN(CC1)c1ncccc1F
### Response:
O=C(CCC1CCOCC1)N1CCN(c2ncccc2F)CC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CN1CCO[C@@H](CN(C)C2(C[NH3+])CCCCC2)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [16*]c1ccc(Br)cc1[16*]
### Response:
COC(=O)c1cc(Br)ccc1N1CCOCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1C[C@@H](NS(=O)(=O)c2cc3cc(Cl)ccc3s2)CC1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O[C@H]1C[C@H](CNc2ccc3nnc(C4CC4)n3n2)[NH+](Cc2ccccc2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Nc1ccc2c(c1)oc(=O)n2C)C(=O)NC(=O)NC1CCCCC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(COc1ccccc1[N+](=O)[O-])NC1CCC(c2ccccc2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CSc1nsc(NC(=O)Cc2ccccc2OC(F)F)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nc(C)sc1C(=O)N1C[C@H](CO)[C@H](C[NH+](C)CCO)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nccs1
Fragment 2: [14*]c1cccs1
### Response:
C[C@@H](C(=O)Nc1nccs1)[NH+](C)CCc1cccs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Oc1ncc(C(=O)N(Cc2cnn(C)c2)C(C)C)cc1Cl
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CS(c1cc(c(C)cc1)C)(=O)=O
### Response:
Cc1ccc(S(C)(=O)=O)cc1C |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CO[C@H](C)c1noc([C@H](C(C)C)[C@@H](C)[NH3+])n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nn(C)cc1CNC[C@]1([NH+](C)C)CCC[C@@H](C)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [4*]C(C)(C)C([6*])=O
### Response:
COc1cccc(C(=O)C(C)(C)[NH+](C)C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@H]1CCCC[NH+]1C
Fragment 2: [8*]Cn1c(=S)[nH]c2cccnc21
### Response:
C[NH+]1CCCC[C@@H]1Cn1c(=S)[nH]c2cccnc21 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C1CN(CCSc2ccccc2)C(=O)CN1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@H](C)OC[C@@H]1C
Fragment 2: [1*]C(=O)c1csc(C#CCO)c1
### Response:
C[C@H]1CN(C(=O)c2csc(C#CCO)c2)[C@@H](C)CO1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC[C@@H]1c1cccc(F)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cn1cccc(C(=O)NCc2cc(-c3ccc4c(c3)OCCO4)on2)c1=O
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)C(=O)NC[C@H](O)c1ccc(N(C)C)cc1)c1ccccc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccccc1NC(=O)CCn1c(=O)cc(C)c2ccccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [8*]CCCl
### Response:
CCOc1ccc(N[C@H]2SC(=O)N(CCCl)C2=O)cc1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC[C@H](C(=O)N1CCC([NH2+][C@H](C)c2cccnc2)CC1)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cnc2c(c(no2)C)c1NCc1nc2ccc(cc2[nH]1)OC
### Response:
COc1ccc2nc(CNc3ncnc4onc(C)c34)[nH]c2c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC1(C)CN(C(=O)Nc2c(F)cccc2F)CCO1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nn(C)cc1NC(=O)C(=O)N1CCN(CC(F)(F)F)[C@@H](C)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4c(F)cccc4Cl)c(=O)n3c2c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@@H]2CC[C@H](C1)[NH+]2C
Fragment 2: [5*]Nc1ccccc1
### Response:
C[NH+]1[C@H]2CC[C@@H]1CN(Cc1csc(CC(=O)Nc3ccccc3)n1)CC2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(NC(=O)c2ccccn2)c(ccc1)C(NCc1ccccc1)=O
### Response:
O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1ccccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=[N+](c1c(C)nn(CC(=O)c2cccn2C)c1C)[O-]
### Response:
Cc1nn(CC(=O)c2cccn2C)c(C)c1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)c1ccc(NC(=O)[C@H]2CCO[C@H]2C)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)N2CC[NH+](CC(C)C)CC2)cc1NC(=O)OC(C)(C)C
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(CNC(=O)NC1CCC(CO)CC1)c1ccncc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cscc1-c1nc(C)c(C(=O)[O-])c(C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cc(=O)nc2c3ccccc3n(CC(=O)N[C@@H]3CCCc4ccccc43)n12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCc2ccccc12)[C@@H](C(=O)O[C@H](C)c1nccs1)C
### Response:
C[C@H](C(=O)O[C@H](C)c1nccs1)N1CCc2ccccc2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)c1cc2c(n1C)CN(C(=O)[C@H]1CCC[NH+](CC(N)=O)C1)CC2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cncc([14*])n1
Fragment 2: [5*]N1CCOCC1
### Response:
O=C(C[NH+]1CCC[C@@H](c2cncc(-c3cccc(C(F)(F)F)c3)n2)C1)N1CCOCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(Cl)cc1-n1nnnc1N
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(NC(=S)NNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+](CC)CC(=O)Nc1c(C#N)c(C)c(s1)C)C(=O)NC(C)C
### Response:
CC[NH+](CC(=O)Nc1sc(C)c(C)c1C#N)CC(=O)NC(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1[C@@H](NS(=O)(=O)CC1CCC1)c1ncccc1)F
### Response:
O=S(=O)(CC1CCC1)N[C@H](c1cccc(F)c1)c1ccccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(c2cnc(-c3ccoc3)s2)=O)c2cccnc2O1
### Response:
O=C(c1cnc(-c2ccoc2)s1)N1CCOc2ncccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC1CC1
Fragment 2: [5*]N(C)[C@H]([8*])C
### Response:
C[C@@H](c1ccc(F)cc1)N(C)C(=O)NCC1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCC[NH+]([5*])C1
Fragment 2: [4*]Cc1ccccc1F
### Response:
CN(Cc1ccccc1)C(=O)[C@@H]1CCC[NH+](Cc2ccccc2F)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NC(=S)Nc1ccccc1N1CCN(C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H](Sc1ccnc2ccccc12)C(=O)NCc1cccnc1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12N(CCCN(C)c2ccc(F)c1)S(=O)(CCCC(=O)OCC)=O
### Response:
CCOC(=O)CCCS(=O)(=O)N1CCCN(C)c2ccc(F)cc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(OC)c(C)c1
Fragment 2: [1*]C(=O)[C@](C)([NH3+])CC
### Response:
CC[C@@](C)([NH3+])C(=O)Nc1ccc(OC)c(C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CC([15*])C1
Fragment 2: [5*]N(C)C[C@H](C)CC
### Response:
CC[C@@H](C)CN(C)C(=O)CC1CN(C(=O)OC(C)(C)C)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1C[C@@H]2CC[C@H](C1)N([10*])C2=O
Fragment 2: [1*]C(=O)C[8*]
### Response:
CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1cc3ccccc3n1C)C2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1cccc(N2C[C@H](C(=O)Nc3cccc(NC(C)=O)c3C)CC2=O)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(c2cncc(c2)C)=O)ccc1C(N1C[C@@H](C)O[C@H](C)C1)=O
### Response:
Cc1cncc(C(=O)Nc2ccc(C(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC(C)(C)C)c(C)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@H](NCc1nc(C(F)(F)F)cs1)c1cccnc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(OC[C@@H]1CC1(Cl)Cl)c1ccn(-c2ccccc2)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+](CC)CC1
Fragment 2: [15*]C1CCCCC1
### Response:
CC[NH+]1CCN([C@@H](C)CNC(=O)c2ccc(C3CCCCC3)cc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCO[C@H]1CCC[NH+](Cc2cccnc2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]C[C@@H](c1cccc(Cl)c1)S(=O)(=O)c1cccs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1[N+](=O)[O-]
Fragment 2: [7*]Cc1ccccc1
### Response:
O=C(N/N=C/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(OCc2ccccc2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)[C@H](C(=O)NCC1(C)COC1)c1cccc(F)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1cc(NCC(=O)N[C@H](C)c2ccccc2Cl)c(F)cc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(CCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C[C@H](C)O1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Br[C@H](C1CCOCC1)[C@@H](C)c1ccccn1
### Response:
C[C@@H](c1ccccn1)[C@H](Br)C1CCOCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1CCC[NH+](C[C@@H]2CN(C(=O)c3ccc(O)cc3)C[C@@H]2CO)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C[4*])cc1
Fragment 2: [3*]Oc1ccc(C[NH2+][5*])cc1
### Response:
CC(C)[NH2+]Cc1ccc(O[C@@H](C)C(N)=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCOCC1
Fragment 2: [1*]C(=O)[C@@H]1CCC[C@@H](C)C1
### Response:
C[C@@H]1CCC[C@@H](C(=O)Nc2ccc(C(=O)NC3CCOCC3)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc([14*])s1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=C(c1ccoc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cn1ncc(C(=O)NC[C@@H]2CCN(c3ccccc3)C2)c1-n1cccc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1c(C)cc(C)cc1C
Fragment 2: [4*]Cc1nnc(CC)o1
### Response:
CCc1nnc(CNc2c(C)cc(C)cc2C)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)c1ccc(S(=O)(=O)N[C@@H](C)c2cn(C)nc2C)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@H](C)CCOC(=O)[C@@H]1CCOc2ccccc21
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Oc1cccc(C[NH+](Cc2c[nH]nc2-c2cccnc2)CC2CC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccc(c(c1)F)NC([C@H](Sc1nc(cc(n1)N)N)C)=O
### Response:
Cc1ccc(NC(=O)[C@@H](C)Sc2nc(N)cc(N)n2)c(F)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-c2cnc(CCC(=O)Oc3ccccc3F)o2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1cc(C)ccc1F)(c1cc(NC(=O)C)c(c(OC)c1)OC)=O
### Response:
COc1cc(C(=O)Nc2cc(C)ccc2F)cc(NC(C)=O)c1OC |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1ccc(OC)c(S(=O)(=O)NCC#CCOc2ccc(C)nc2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC[C@H]([NH2+][C@H](C)c1cc2c(cc1[N+](=O)[O-])OCO2)C1CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN(C)c1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c[nH+]1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCC(C(NC(C)C)=O)C1)S(c1c(F)cc(F)c(C)c1)(=O)=O
### Response:
Cc1cc(S(=O)(=O)N2CCC(C(=O)NC(C)C)CC2)c(F)cc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1cccc(NC(=O)NCCc2nc(C(C)C)no2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)c1ccc(OC)cc1
Fragment 2: [16*]c1ccc(O)cc1
### Response:
COc1ccc(C(=O)c2ccc(O)cc2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cnc(C[NH+]2CCCC[C@H]2Cc2ccccc2)o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N#C[C@H](Cc1cnccc1)C(Nc1c(cccc1)CC)=O
### Response:
CCc1ccccc1NC(=O)[C@H](C#N)Cc1cccnc1 |
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