task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COC(=O)[C@H](C)CNC(=O)C1(O)CCCC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCO[C@@H]1C[C@@H]([NH+](C)Cc2c(C)nn(C)c2OC)C12CCC2
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOC(=O)c1oc2cc3sc(N(C)C)nc3cc2c1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCC(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(OC)cc2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC[C@@H](NC(=O)Cc1c[nH]c2cc(Cl)ccc12)C(=O)N1CCOCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [4*][C@H](C)c1nnc([14*])o1
### Response:
C[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(Cc2cccs2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1c(NC(C)=O)sc([C@H](C)O)c1-c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]([8*])O
Fragment 2: [16*]c1cccc(F)c1
### Response:
O=C(NC[C@@H](O)c1cccc(F)c1)c1cccc(Cl)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@H]1C[NH+](CC(=O)NC2CCCCC2)CCS1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCOCC1)[C@@H](c1cccc(c1)C)CNC(N(C)C[C@H](C)O)=O
### Response:
Cc1cccc([C@@H](CNC(=O)N(C)C[C@H](C)O)N2CCOCC2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)NCCC(=O)N[C@H]1CCc2c(O)cccc21
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)c1ncc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)s1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc([N+](=O)[O-])cnc1NCc1ccc(C(=O)[O-])o1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(=O)c1ccc(OC(=O)[C@@H]2CC(=O)Nc3ccccc32)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(NNS(=O)(=O)c1ccc(C2CCCCC2)cc1)c1cccc(O)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc(C(C)C)nc(N)n2)c1C
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH+](Cc1ccncc1)[C@@H]1CCCN(C/C(Cl)=C/c2ccccc2)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(Cc2ccc(F)cc2)cc([C@H]2CCCN(C(=O)c3ccccc3)C2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCc1ccc(C(=O)[O-])o1)N[C@@H]1CCS(=O)(=O)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@](C)(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)[O-]
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH+](C)CC[C@@H]1CCC[C@]1([NH2+]C)C(=O)[O-]
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)N1CCN(C(=O)C(=O)Nc2ccnn2C(C)(C)C)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=C1c2ccccc2C(=O)N1CCC(=O)N(CC1CC1)c1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)c1cccc(NC(=O)C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccco1
Fragment 2: [1*]C(=O)c1cccnc1OC
### Response:
COc1ncccc1C(=O)NCc1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1cc([C@@H](O)Cc2ccc(C)c(C)c2)ccc1Cl
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Fc1cccc([C@@H](NCc2nnsc2Cl)c2ccccc2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)n(C)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCCC1)C(CNC(N1CCCN(CC1)c1c(C#N)cccc1)=O)=O
### Response:
N#Cc1ccccc1N1CCCN(C(=O)NCC(=O)N2CCCCC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(C)ccc1OC
Fragment 2: [4*][C@@H](CO)CC(C)(C)C
### Response:
COc1ccc(C)cc1[C@@H](C)[NH2+][C@@H](CO)CC(C)(C)C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)c2ccc([N+](=O)[O-])s2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccc(-c2nc(CN3CCNC(=O)C3)c(C)o2)c2ccccc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Nc2c(C(=O)N3CCN(CC3)c3cc(Cl)ccc3C)n[nH]n2)ccccc1F
### Response:
Cc1ccc(Cl)cc1N1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(-c2nc(C)c([C@@H](C)[NH2+][C@@H]3CCOC3)s2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc([C@H](OC[C@@H](O)Cn2nc(C)nc2C)c2ccccc2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+]1CCN(C(=O)c2cccc(C#N)c2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1[C@@H](C)[NH2+][C@@H](c1ccc(Cl)cc1)C1CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc(N2CCN(Cc3cc(C#N)ccc3F)CC2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(S(N)(=O)=O)cc1
Fragment 2: [3*]OCc1ccccc1Br
### Response:
NS(=O)(=O)c1ccc(C(=O)OCc2ccccc2Br)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1ccccc1)CCC(N1C[C@H](O)[C@H](C)CC1)=O
### Response:
C[C@@H]1CCN(C(=O)CCCc2ccccc2)C[C@@H]1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2ncnc(Cl)c2C=O)c(C)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
c1coc(CN2CCO[C@H](c3ccco3)C2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1CCN(C(=O)N(CC(N)=O)[C@@H]2CC[NH2+]C2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1cccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1ncoc1C)NC(C(=O)Nc1c(CC)cccc1)=O
### Response:
CCc1ccccc1NC(=O)C(=O)NCc1ncoc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(C(C)(C)NC(=O)NCc2ccc(S(C)(=O)=O)cc2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]NC([8*])c1cccs1
### Response:
O=C(NC(c1cccs1)c1cccs1)c1cccc2cc[nH]c12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(C(=O)c2ccccc2)cc(cc1)Br)NC(=O)C[NH+](CC)CC
### Response:
CC[NH+](CC)CC(=O)Nc1ccc(Br)cc1C(=O)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NC1CC1)[C@H](Sc1ccc(C(F)(F)F)cn1)c1ccc(F)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccc(C(C)=O)cc1CC(=O)Nc1cc(C)nn1-c1ccc([N+](=O)[O-])cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=C(CSc1ncn[nH]1)C1=c2ccccc2=[NH+][C@@H]1c1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)Oc1cccnc1C(=O)N1CCCN(C)c2ccc(F)cc21
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCN(CC)C(=O)COc1ccc(NC(C)=O)cn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccc2c(c1)COC2)N1CC[C@H](O)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH2+][C@H]1CCN(c2cccnc2)[C@H](C)[C@@H]1C
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1ccccc1C(=O)Nc1ccnn1Cc1ccccc1)c1ccco1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](c1ccncc1)N(C)Cc1csc(CC(=O)N(C)C)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c2ccc(cc2oc1-c1cccc(OC)c1)C(=O)N(C)CC[C@@H]1CCCCO1
### Response:
COc1cccc(-c2nc3ccc(C(=O)N(C)CC[C@@H]4CCCCO4)cc3o2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1OCc1nnc(C)o1)NC([C@@H]1CCCC[NH+]1CC)=O
### Response:
CC[NH+]1CCCC[C@H]1C(=O)Nc1ccc(OCc2nnc(C)o2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@@H]([15*])[C@H]1C
Fragment 2: [6*]C(=O)[O-]
### Response:
C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC[NH+](Cc1cc(C)n(Cc2ccco2)c1C)CC(C)(C)O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc2c3cnn(CN4CCN(c5ccccc5OC)CC4)c(=O)c3n(C)c2cc1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)N2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1C(=O)NCc1cccc(Cl)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)[C@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [4*]CCn1ncc2c([14*])ncnc21
### Response:
CS(=O)(=O)NCCn1ncc2c(N3CCCCC3)ncnc21 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1(O)Cc2ccccc2C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC(n2nnnc2SCC(=O)N(CC2CC2)c2ccccc2)C1
### Response:
O=C(CSc1nnnn1C1CCCC1)N(CC1CC1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])C
Fragment 2: [1*]C(=O)c1c(F)cccc1Cl
### Response:
Cc1noc(C)c1[C@H](C)NC(=O)c1c(F)cccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4cc(C)cc(C)c4o3)cc2)cc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1cc(C(=O)N[C@@H](C)C(N)=O)sc1C#CCN
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C)c(O)c(C(=O)Cl)c(C)c1O
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Sc1nccn1-c1cccc(F)c1)C(=O)Nc1ccc2c(c1)OCCO2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1ccc(cc1OC)NC(=O)[C@@H]1[C@H](c2ccc(cc2)OC)N(C)C(c2c1cccc2)=O
### Response:
COc1ccc([C@H]2[C@@H](C(=O)Nc3ccc(OC)c(OC)c3)c3ccccc3C(=O)N2C)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(C(C)(C)CNC(=O)NC[C@@H](C)C[NH+]2CCN(C)CC2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=C(C)COc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(O)cc1)N2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)(C)C(=O)NC/C([O-])=N/S(=O)(=O)c1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(CC(=O)n2nc(C)c3c2C[C@H]2[C@@H]3C2(C)C)cc1OC
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(F)c(-c2n[nH]cc2CN2CCC[C@@H]([NH+]3CCCC3)C2)c(F)c1
### Response:
Fc1cccc(F)c1-c1n[nH]cc1CN1CCC[C@@H]([NH+]2CCCC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(NC(C)C)nc1)C(=O)NC[C@@H]([NH+]1CCCC1)c1ccc(cc1)C
### Response:
Cc1ccc([C@@H](CNC(=O)c2cccnc2NC(C)C)[NH+]2CCCC2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(S(C)(=O)=O)ccc1NC(=O)/C=C/c1ccc([C@H]2C[C@H]2C)o1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C(=O)[O-])[C@@H](C)CC
Fragment 2: [5*]Nc1ncnc2ccccc12
### Response:
CC[C@H](C)[C@@H](Nc1ncnc2ccccc12)C(=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc([16*])cn1
Fragment 2: [6*]C(=O)[O-]
### Response:
O=C([O-])c1ccc(CSc2ccc(Cl)cn2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COCc1nc(C(=O)NC[C@@H]2C[C@@]23CCc2ccccc23)cs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC(C)(C)C
Fragment 2: [5*][NH+]1CCC[C@H]1[13*]
### Response:
CC(C)(C)C[C@@H]1CCC[NH+]1Cc1cc([O-])n2nccc2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](C)[C@@H](NC(=O)c1sccc1C)c1ccccc1)(=O)OC
### Response:
COC(=O)[C@H](C)[C@@H](NC(=O)c1sccc1C)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)c1ccc(CSc2nnc(Cn3cncn3)o2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1C(=O)NCc1ccn(c1)C)Oc1ccc(cc1)C(=O)C
### Response:
CC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccn(C)c3)cc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NC)c1cn[nH]c1[C@@]1(C)CN(C(=O)Cn2nccc2)CCC1
### Response:
CNC(=O)c1cn[nH]c1[C@]1(C)CCCN(C(=O)Cn2cccn2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC(C[NH3+])([C@@](C)(O)c2ccc(F)cc2)CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCOc2c1cc(cc2)C(Nc1cc(CCCC)n[nH]1)=O
### Response:
CCCCc1cc(NC(=O)c2ccc3c(c2)OCCO3)[nH]n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Fc1cc(CN2CC[C@@H](Oc3cc[nH+]cc3)C2)ccc1OC(F)F
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1ccc([C@@H]2OCC[C@H]2CNc2cc(-n3ccnc3)ncn2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1C(C1=NO[C@H](C1)C(NCC1CCOCC1)=O)c1ccccc1
### Response:
O=C(NCC1CCOCC1)[C@H]1CC(C(c2ccccc2)c2ccccc2)=NO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H](C)C[8*]
Fragment 2: [5*]Nc1cc([16*])ccc1C
### Response:
COc1cccc(C[C@H](C)NC(=O)Nc2cc(-c3nnco3)ccc2C)c1 |
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