task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)OC(=O)N1CC(=CC(=O)NCCc2c[nH]c3cc(F)ccc23)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(S(=O)(c2ccc(cc2)OC)=O)cnc2c1cc(cc2)Cl)N1CC[NH+](CC1)C
### Response:
COc1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2N2CC[NH+](C)CC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](O)C(=O)N1CCC2(CCC(=O)N(CCCn3cc[nH+]c3)C2)CC1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCNC(=O)C1([NH2+]C[C@H]2CCCN(S(C)(=O)=O)C2)CCCCC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1)C1=NC(S/C1=N\Nc1ccc(cc1)F)=N
### Response:
N=C1N=C(c2ccccc2)/C(=N/Nc2ccc(F)cc2)S1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH2+][C@@H]1CC[C@@H](N2CCC[C@H](C(F)(F)F)C2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2-n2cnnc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)N/[NH+]=C(/N)[C@@H]1C(=O)N(C)[C@]2(C)C[C@H]1c1ccccc1O2
Fragment 2: [16*]c1ccccc1
### Response:
CN1C(=O)[C@@H](/C(N)=[NH+]\NC(=O)c2ccccc2)[C@H]2C[C@]1(C)Oc1ccccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)[C@H](NC(=O)N1CCn2c1nc1ccccc12)C(=O)NCc1ccc(C)cc1
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCCc1c(O)nc(SCC(=O)Nc2ccccc2OC)[nH]c1=O
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([C@H](C)NC(N[C@H](c2sc(C)cn2)C)=O)c(Cl)cc(F)cc1
### Response:
Cc1cnc([C@H](C)NC(=O)N[C@@H](C)c2ccc(F)cc2Cl)s1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
N#Cc1nccnc1Oc1ccc(Cl)cc1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](OC(=O)CCC1=c2ccccc2=[NH+]C1)C(=O)Nc1ccc2c(c1)OCO2
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]Nc1ccccc1[16*]
### Response:
CCOc1ccccc1NC(=O)c1csc(NC(=O)c2ccc(Cl)cc2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CS(=O)(=O)[N-]c1c(F)cc(Cl)cc1F)c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)n(C[C@H](C)CNC(=O)c2ccc(C#N)cc2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(C)c2sc(N(C[C@H]3CCCO3)C(=O)c3nc4ccccc4s3)nc12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1ncnc1CCNC(=O)CSc1ccc(C(F)(F)F)cn1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[C@@H]1C[C@H]([O-])C12CC[NH+](Cc1ccc(N3CCCCC3)cc1)CC2
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccco1
Fragment 2: [5*]Nc1sc(C)cc1[16*]
### Response:
Cc1cc([C@@H](c2ccccc2Cl)N2CC[NH+](C)CC2)c(NC(=O)c2ccco2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(=O)CC[8*]
### Response:
CCC[C@H]1CN(C(=O)CCc2cccs2)CCO1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOc1ccc([C@@H](C)NC(=O)Nc2ccncc2)cc1OCC
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1ccccc1C(=O)N1CCN(c2ccc(F)cc2)CC1)c1nsc2ccccc12
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC1CCC([NH+]2CCC(c3nc(-c4ccccn4)no3)CC2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCCCCN[5*]
Fragment 2: [1*]C(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
### Response:
O=C(NCCCCOc1ccccc1)C1=CN2CCS(=O)(=O)N=C2C=C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CCOCC1CC1)c1ncccc1C[NH3+]
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Oc1ccccc1F)C(c1cn(C)cc1)=O
### Response:
Cn1ccc(C(=O)COc2ccccc2F)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N1C(=O)[C@]2(S[C@H](C)C(=O)N2c2ccc3ccccc3c2)c2ccccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc([C@@H](O)[C@H]2OC(=O)c3ccccc32)c1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C)c2c(=O)c(-c3ccccc3)c([O-])[nH]c2c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
[NH3+][C@H](Cc1ccc(Cl)cc1)c1c(F)cc(Br)cc1F
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cc(C[NH2+]C(C)C)ccc1OCc1cccc(C)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)NC(=O)c1cc(-c2cccs2)nc2ccccc12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cncc(n1)[C@H]1CCC[NH+](C1)C1CCCCC1
### Response:
c1cnc([C@H]2CCC[NH+](C3CCCCC3)C2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[NH+](C)[C@H](CNC(=O)NCc1ccsc1)Cc1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(F)ccc32)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)OC(=O)N1C[C@@H](COCc2ccccc2)O[C@@H](C(=O)[O-])C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](C(=O)Nc1ccc(OC(F)F)cc1)(C)Sc1nc2ccccc2n1CC
### Response:
CCn1c(S[C@@H](C)C(=O)Nc2ccc(OC(F)F)cc2)nc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCCCN1C(=O)c1ccc(NC(=O)NCC(=O)N2CCCC2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1c(ccc(Cl)c1)OCCCc1sc(nn1)N
### Response:
Nc1nnc(CCCOc2ccc(Cl)cc2Cl)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N1CCCCC1)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCOc1ccc(C(=O)NNC(=O)NC2CCCCCCC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(Cc2nnc(NC(=O)NCc3cccs3)s2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1C[NH2+]CC[C@H]1N1CCCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCn1c([O-])c(C(=O)c2ccccc2[N+](=O)[O-])c(C)c(C#N)c1=O
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(Cl)ccc1[C@H]1c2c(CC(OC)=O)[nH]nc2OC(=C1C#N)N
### Response:
COC(=O)Cc1[nH]nc2c1[C@H](c1ccc(Cl)cc1)C(C#N)=C(N)O2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COCCCC(=O)N1CCN(C[C@H](C)O)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]([C@H]1CC=CS1)n1nccc1NC(=O)CC1(CC(=O)[O-])CCCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOc1ccccc1-c1cccc(C(=O)N[C@@H]2CCC[C@@H](C(N)=O)C2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)-n1cc(cn1)CC(=O)N1[C@H](c2cc(Br)ccc2)CCC1
### Response:
O=C(Cc1cnn(-c2ccccc2)c1)N1CCC[C@H]1c1cccc(Br)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+][C@H](c1cc(OC)cc(OC)c1)[C@@H](C)c1ccccn1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(CNC(=O)c1ccoc1)Nc1cc(C(F)(F)F)c[nH]c1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CO)CSc1nc2ccccc2cc1/C(N)=N/O
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(nc(-c3cccc(c3)NC(=O)CSc3ccccc3)o2)cccc1
### Response:
O=C(CSc1ccccc1)Nc1cccc(-c2nc3ccccc3o2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cncc1)CO[C@@H]1CN(C(=O)CCc2cc(no2)[O-])CCC1
### Response:
O=C(CCc1cc([O-])no1)N1CCC[C@H](OCc2cccnc2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)CC[C@H]1C[NH+](C2Cc3ccccc3C2)CC[C@H]1[NH+]1CCOCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCOc1ccc(NC(=O)C(=O)N[C@@H](c2nccs2)C2CC2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@H]1CN(CC[C@@H]2CCC[C@]2([NH3+])C(=O)[O-])C[C@H](C)O1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1C(=O)NCCN1CCOCC1)c1ccc(-c2ccc(Br)cc2)o1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](CC(=O)NNc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1)C(C)(C)C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]1CN(CC)CCO1
Fragment 2: [16*]c1ccc([16*])c(OC)c1
### Response:
CCN1CCO[C@@H](COc2ccc(C(=O)[O-])cc2OC)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOc1ccc(NC(=O)Cn2cnc(C#N)n2)c([N+](=O)[O-])c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C1CCN(c2ccccc2)CC1)(=O)NCCCOCC
### Response:
CCOCCCNC(=O)C1CCN(c2ccccc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1c(C#N)cnc2ccc(CC)cc12
Fragment 2: [16*]c1c(C#N)cnc2ccc(CC)cc12
### Response:
CCc1ccc2ncc(C#N)c(Nc3cc(OC)ccc3OC)c2c1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCc1cccc(C)c1NC(=O)C1=c2ccccc2=[NH+]C(=O)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)C1CCN(C(=O)[C@H]2CC(c3ccccc3O)=NO2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(C)c(S([12*])(=O)=O)c1
Fragment 2: [5*]N1CCOCC1
### Response:
Cc1ccc(NC(=O)C2CCN(C(=O)c3ccco3)CC2)cc1S(=O)(=O)N1CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)c1oc(C)cc1)NC(=O)NC[C@H]([NH+](Cc1ccccc1)C)C
### Response:
Cc1ccc(C(=O)NNC(=O)NC[C@@H](C)[NH+](C)Cc2ccccc2)o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[C@@H]1C[C@H](N(C)S(=O)(=O)c2cnc(C)s2)C12CCC2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@]1(c2ccccc2)C[C@](O)(C(F)(F)F)N(C(N)=O)N1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1cc(-c2cc(NC3CC[NH2+]CC3)nc(-c3ccncc3)n2)ccn1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCl)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)C(=O)N1CCc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H](Cc2nc(N3CCCC3)nc(c2C)C)OCC1
### Response:
Cc1nc(N2CCCC2)nc(C[C@@H]2CCCO2)c1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(Cc2nn3c(=O)/c(=C\c4ccccc4OC)sc3nc2=O)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)S(=O)(=O)c1cc(C(=O)N2CCC(C)(C)C2)ccc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)c1ccc(NC(=O)N[C@@H]2CC=CCC2)cc1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc2ccccc12
Fragment 2: [5*]Nc1ccc2c(c1)OC1(CCCC1)O2
### Response:
O=C(Nc1ccc2c(c1)OC1(CCCC1)O2)[C@H]1CCCN(C(=O)c2cccc3ccccc23)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1cc(-c2cc(ccc2)OC)nc2c1cccc2)NC
### Response:
CNC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(c1cccs1)N1CCN(c2cnccn2)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1ccc(cc1)N/C(=C(\C#N)C(=O)c1cocc1)[O-])C
### Response:
COc1ccc(N/C([O-])=C(\C#N)C(=O)c2ccoc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c(C)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCCN1CCOCC1)C1=Cc2ccccc2OC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+]([5*])C[C@H](O)C1
Fragment 2: [4*]Cc1ccccc1
### Response:
O=C(C1CCCC1)N1CC[NH+](Cc2ccccc2)C[C@H](O)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [7*]Cc1cccc([16*])c1
### Response:
CCCOc1cccc(/C=C(/C#N)C(=O)NC)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1c([C@H](C)N[C@H]2COc3c(cccc3OC)C2)nc2ccccc21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1cccc(c1)N1[C@@](O)(C(NCc2ccccc2)=O)c2c(cccc2)NC1=O
### Response:
COc1cccc(N2C(=O)Nc3ccccc3[C@]2(O)C(=O)NCc2ccccc2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1ccccc1C[NH+]1CCC[C@H]1c1cccc(C)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C[NH+](CCNC(=O)Nc1ccc2c(c1)C(=O)NC2=O)C1CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(nccc2C[NH+](CCC(N)=S)C(C)C)cccc1
### Response:
CC(C)[NH+](CCC(N)=S)Cc1ccnc2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H]1c2ccsc2CCN1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1([15*])CC1
Fragment 2: [5*]Nc1ccc(F)c(N[5*])c1
### Response:
CC(=O)Nc1ccc(F)c(NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](C)[C@@H](C[NH+]1Cc1c(NCCC)nccc1)C
### Response:
CCCNc1ncccc1C[NH+]1C[C@@H](C)[C@@H](C)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cc([C@H](C)[S@@](=O)Cc2ncc(-c3sccc3)o2)ccc1
### Response:
Cc1cccc([C@H](C)[S@@](=O)Cc2ncc(-c3cccs3)o2)c1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)c1ccc(C[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1(C)C([NH2+][C@@H](c2ccncc2)C)C1(C)C
### Response:
C[C@@H]([NH2+]C1C(C)(C)C1(C)C)c1ccncc1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccc([C@H](O)CNS(=O)(=O)c2cc(C)c(Cl)cc2Cl)o1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1c(cccc1F)F)NC(=O)[C@H]1OCCN(C1)c1sccn1
### Response:
O=C(NCc1c(F)cccc1F)[C@@H]1CN(c2nccs2)CCO1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[NH+]1CC[C@H](c2cc(CCO)[nH]n2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCN(C(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)CC1
### Response:
3 |
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