task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CCOc1ccccc1CNC(=O)c1ccncc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(/C=C/C(=O)N2CC[C@H](C(N)=O)c3ccccc32)o1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](C)NC(=O)C(=O)Nc1cccc(C#Cc2cccc(C(=O)OC)c2)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc(NC(=O)C[C@@H](C)[NH2+]CCC2=CCCC2)c(C)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1ccc([C@H](O)C2(C[NH3+])CCCC2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)N[C@@H]1CC2(CCCCC2)Oc2ccccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)C[C@@](C)(O)CNC(=O)NCC(C)(C)c1ccncc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CCc2sc(C(=O)N3CC[S@@](=O)C(C)(C)C3)cc2C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCc1nc(C(=O)N2CCC[C@@H](n3cccn3)C2)cs1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
NC(=O)C[NH+]1CCC(NC(=O)NCc2ccc(Cl)s2)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)[C@@]1(O)C[N+]2(CC(=O)c3ccc(Br)cc3)CCC1CC2
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCN(C(=O)CN2CCN(c3ncccn3)CC2)c2ccccc2S1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1=CCC[C@@H](CNC(=O)N[C@@H](c2nc(no2)-c2ccccc2OC)C)C1
### Response:
COc1ccccc1-c1noc([C@@H](C)NC(=O)NC[C@H]2CC=CCC2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccn[nH]1
Fragment 2: [5*]N1CCc2cc([16*])ccc21
### Response:
O=C([O-])c1ccc2c(c1)CCN2C(=O)c1ccn[nH]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnn[n-]1
Fragment 2: [8*][C@@H]([NH3+])c1ccccc1[16*]
### Response:
[NH3+][C@H](c1nnn[n-]1)c1ccccc1C1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)C1=O
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1NC(=O)[C@@H](CCC(=O)N2CCC[C@H]3CCCC[C@H]32)N1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C(=O)c1ccc(C)cc1NN)c1ccc(F)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)NNS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
Fragment 2: [14*]c1oc2ccccc2c1C
### Response:
Cc1c(Cl)cc(S(=O)(=O)NNC(=O)c2oc3ccccc3c2C)cc1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc([16*])c1
Fragment 2: [1*]C(=O)c1cccc(N[5*])c1
### Response:
COc1ccc(F)cc1NC(=O)c1cccc(Nc2cnn(C)c2)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1c(-c2ccc(F)cc2)[nH]c2ccc(CNc3ncccn3)cc12
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(Cl)cc2sc(N(Cc3ccncc3)C(=O)Cc3ccccc3)nc12
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1csc(CSc2ccc(N)cc2Cl)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC[C@@]1(c2ccccc2)O[C@@]1(C(=O)OC)C(C)C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@H]1CN(c2ccc(Cl)cn2)CCO1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCN(C(=O)Cn2c(cc(C)c3ccccc23)=O)C[C@@H]1c1n(cc[nH+]1)C
### Response:
Cc1cc(=O)n(CC(=O)N2CCC[C@@H](c3[nH+]ccn3C)C2)c2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
OCC[C@@H]([NH2+][C@H]1CCCc2ccc(Cl)cc21)C1CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC[C@H]1CO1
Fragment 2: [1*]C(=O)c1cc2cccc(OC)c2o1
### Response:
COc1cccc2cc(C(=O)OC[C@H]3CO3)oc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S([C@H]1CCC[C@@H]([C@@H]2CCCCCC2=O)C1)(C)=O
### Response:
CS(=O)(=O)[C@H]1CCC[C@@H]([C@@H]2CCCCCC2=O)C1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1CNC[C@@H](c1ccc(C)o1)N1CCOCC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnc([C@@H](C)NC(=O)NCC(C)(C)c2ccccc2Cl)s1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]([NH3+])Cc1cccc(Br)c1OCc1cccc(O)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+]1CCN(c2cccc(Cl)c2C[NH2+]C[C@H]2CCC[C@H]2O)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C/C(=C/C(=O)NCc1cccc(NC(=O)[C@@H]2CCCO2)c1)c1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(-c3ccccc3)cc2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)ccc2cc(C)c3n(c2c1C)c(SCC(=O)N(C(C)C)C(C)C)nn3
### Response:
Cc1ccc2cc(C)c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c2c1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(Cl)cc1NC(=O)COc1cccc[n+]1[O-]
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCC(=O)N([10*])C1
Fragment 2: [16*]c1ccc(C)c(C)c1
### Response:
Cc1ccc(N2C[C@H](C(=O)N3CCO[C@@H](C)C3)CCC2=O)cc1C |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCN(C(=O)NCCC(C)C)[C@@H](C)c1ccc(F)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ccc(C)cc1
### Response:
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN1CCc2nc[nH]c2C12CC[NH+](Cc1cccc(OC3CCCC3)c1)CC2
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(CCCC(=O)N(C)[C@@H](C)Cc2ccsc2)s1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC(C)(C)c1ncc(C(=O)N2CCN([C@H]3CCC[C@H]3O)CC2)s1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C)cc1[C@H](C)[NH2+][C@H](c1cccc(F)c1)c1ccccn1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCC[C@](C)(O)[C@]1(C[NH3+])CCc2ccccc21
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccn2cc(C(=O)NCCc3cc(F)cc4c3OCOC4)nc2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCCC1
Fragment 2: [16*]c1ccccc1
### Response:
CC[C@@](C)([C@@H](N)c1ccccc1)[NH+]1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ncccc1NC(=O)C(=O)NCC[NH+](C)C(C)C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)o1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1n[nH]c(C(=O)Nc2ccccc2S(C)(=O)=O)n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC(=O)[C@]1(C)N[C@H](c2cccc(C)c2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(c1ccccc1C)=O)C#CC[NH+](C(C)C)C(C)C
### Response:
Cc1ccccc1C(=O)NCC#CC[NH+](C(C)C)C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@@H](O1)[C@@H](CC)NC(N[C@H]1c2ccccc2OC1)=O
### Response:
CC[C@@H](NC(=O)N[C@@H]1COc2ccccc21)[C@H]1CCCO1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)s1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(=O)(C(C)C)c1ccc(C(=O)/N=c2/n(c3c(CC)cccc3s2)C)cc1
### Response:
CCc1cccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)C(C)C)cc3)n(C)c12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1NC(=O)NC[C@H](C)C(=O)OC(C)C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H](C)(CC(c1cccc(F)c1)=O)/C(=N/S(=O)(=O)N1CCCC1)[O-]
### Response:
C[C@@H](CC(=O)c1cccc(F)c1)/C([O-])=N/S(=O)(=O)N1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCSC[C@H](C)N(C)C(=O)c1sc(NC(=O)c2ccco2)cc1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C[C@@H]1C[C@@H](N(C)Cc2cccc(-c3cccnc3)c2)CC[NH+]1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(Nc1c(C(=O)N2CCOCC2)cnn1-c1ccccc1)c1cccs1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H](NC([C@H](n2ncc(C(=O)[O-])c2)C)=O)[C@H](C)CC1
### Response:
C[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](C)n1cc(C(=O)[O-])cn1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(NC(=O)[C@H]2CCCN(c3cnc4nccnc4c3)C2)ccc1F
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)CC[NH+](C)Cc1ccccc1N1CCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(N[5*])cn1
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
C[C@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc(Oc3ccc(F)cc3)nc2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(N2CN(CCC[NH+](C)C)C[NH+]=C2c2ccccc2)cc1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]([4*])C
Fragment 2: [16*]c1c[nH]c2ccccc12
### Response:
C[C@@H]1C[C@@H](C)CN(C(=O)[C@@H](C)Sc2nnc(-c3c[nH]c4ccccc34)o2)C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCNS(=O)(=O)[C@H]1CC[NH+](C[C@H](O)c2c(F)cccc2F)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C(=O)c1cc(C2CC2)n(C(C)(C)C)n1)c1ccc(F)c(F)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cccn1
Fragment 2: [15*]C1CCCCCC1
### Response:
C[C@@H](Cn1cccn1)OC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC(C)C
Fragment 2: [1*]C(=O)CC[8*]
### Response:
Cc1nc2nc(N)nn2c(C)c1CCC(=O)N1CCOC[C@@H]1CC(C)C |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
NC(=O)c1cc([N+](=O)[O-])ccc1O[C@H]1CCC[C@@H]([NH3+])C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1n[nH]c(-c2cccc(CNC(=O)c3ccc4nncn4c3)c2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
[NH3+]Cc1ccc(OCCCn2cccnc2=O)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])C
Fragment 2: [11*]Sc1nc2ccc(Br)cc2c(=O)n1CC
### Response:
CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccccc2)nc2ccc(Br)cc2c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C[C@@H]2S/C(=N/N=C/c3c(cccc3)O)NC2=O)c(c(cc1)Cl)Cl
### Response:
O=C1N/C(=N\N=C\c2ccccc2O)S[C@H]1Cc1cccc(Cl)c1Cl |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1CCCN(C(=O)Cn2c(=O)cnc3ccccc32)C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)[C@H]1CCCN(S(C)(=O)=O)C1)c1ccc(N2CCOCC2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-n1cccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)Oc1ccc(/C=N\NC(c2cc(OC)c(OC)cc2)=O)cc1
### Response:
COc1ccc(C(=O)N/N=C\c2ccc(Oc3ccccc3)cc2)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCc1ccccc1NC(=O)[C@@H](C)[NH+]1CCC2(CC1)NC(=O)N(C)C2=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(Br)cc1)CN1CCN(C(=O)c2ccc(cc2)[N+]([O-])=O)CC1
### Response:
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(Cc2ccc(Br)cc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [16*]c1ccccc1F
### Response:
Cc1noc2nc(-c3ccccc3F)cc(C(=O)N(C)[C@@H](C)c3cccs3)c12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCn1ccc(C(=O)N[C@@H]2CCCC[C@H]2C[NH+](C)C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C=CCS(=O)(=O)/N=C(\[O-])c1sc([C@@H](C)OC)nc1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)ccc1[16*]
Fragment 2: [5*]Nc1cc(Cl)ccc1S[11*]
### Response:
Cn1cnnc1Sc1ccc(Cl)cc1NC(=O)c1cnc2n(c1=O)CCS2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1Oc1ncnc(Nc2ccccc2C)c1[N+](=O)[O-]
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC[NH2+][C@]1(C(N)=O)CC[C@H](Oc2ccc(F)c(F)c2)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(Cc2scc(c2)C#N)CCS[C@@H](C)[C@@H]1C
### Response:
C[C@@H]1SCCN(Cc2cc(C#N)cs2)[C@H]1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc(OC)c1O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC[NH2+][C@H](C)c1cc(F)c(C)cc1N1C[C@@H](C)[C@H](C)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]([8*])O
Fragment 2: [5*]N[C@H]1CCc2sc(Cl)cc21
### Response:
O[C@@H](CN[C@H]1CCc2sc(Cl)cc21)c1ccncc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@]([C@H](O)c2ccc3ccccc3c2)(C[C@H](C)CC1)C[NH3+]
### Response:
C[C@@H]1CCC[C@@](C[NH3+])([C@H](O)c2ccc3ccccc3c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc(OC)c1
Fragment 2: [5*]Nc1nnc(S[11*])s1
### Response:
COc1cccc(CSc2nnc(NC(=O)CC(C)C)s2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(N)cc2c(cc1)snc2OC
### Response:
COc1nsc2ccc(N)cc12 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCCCCNC(=O)NC[C@H]1CCO[C@@H]1c1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)NCCn1c(SCC(=O)[O-])nc2cccnc21
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CC[NH+]1Cc2ccccc2O[C@H](c2ccccc2)C1)NCc1cn2c(n1)SCC2
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=c1[nH]nc([O-])n1/N=C/c1ccco1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C)c(C)c1
Fragment 2: [5*]N(C)C
### Response:
Cc1ccc([C@@H]2CCC[NH+]2Cc2ccc(S(=O)(=O)N(C)C)o2)cc1C |
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