task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12S[C@H](CC(n1nc(C13CC4CC(C1)CC(C3)C4)n2)=O)c1ccccc1
### Response:
O=C1C[C@H](c2ccccc2)Sc2nc(C34CC5CC(CC(C5)C3)C4)nn21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(nc(ccc1C[NH3+])C(F)(F)F)N1C[C@H]([C@@H](C)C1)C
### Response:
C[C@@H]1CN(c2nc(C(F)(F)F)ccc2C[NH3+])C[C@@H]1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2c(c1)OCCO2
Fragment 2: [13*][C@@H]1SCC(=O)N[C@H]2N=NC(C)=C21
### Response:
CC1=C2[C@H](N=N1)NC(=O)CS[C@H]2c1ccc2c(c1)OCCO2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCCCN(C)C(=O)c1ccc2ncccc2c1
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2cccc(C#N)c2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(CN2CC[NH2+][C@@H](C2)C)ccc1N1CCOCC1
### Response:
C[C@@H]1CN(Cc2ccc(N3CCOCC3)cc2)CC[NH2+]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1S/C(=N/N=C\c2ccc([16*])cc2)NC1=O
Fragment 2: [8*]CCO
### Response:
CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](CCO)S2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)Cc1ccc(CN2CCO[C@@H](c3nc(C(C)(C)C)cs3)C2)s1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+]1CC[C@H](CNC(=O)c2cccc(Oc3ccccc3)c2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](C(=O)NC1CCCC1)[NH+](C)CCOc1ccccc1F
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C#N)Oc1ccc(CO)nc1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccncc1
Fragment 2: [6*]C(=O)C[7*]
### Response:
O=C(/C=C/c1ccncc1)c1cccc([N+](=O)[O-])c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1[C@@H]1CCCN1C(=O)c1cc(C#N)cs1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(C)cc(c1C)[C@H](NC(Nc1cccc(c1)N(C(C)=O)C)=O)C
### Response:
CC(=O)N(C)c1cccc(NC(=O)N[C@H](C)c2cn(C)nc2C)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H]1CN(C(=O)NCc2ncnn2C)C[C@H](C)O1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+][C@@H](C)C(=O)NC(=O)NC
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[NH2+]Cc1ccc(O[C@H](C)c2ccccc2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(N2C(=O)/C(C(=C(C2=O)C#N)C)=C/Nc2ccc(cc2)CC)CCCC1
### Response:
CCc1ccc(N/C=C2/C(=O)N(C3CCCC3)C(=O)C(C#N)=C2C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(-c2cnn3c(N4CCCCC4)cc(C)nc23)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(C)c1COc1cccc(C(=O)NC[C@H]2COc3ccccc3C2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1ccc([C@@H]2Nc3ccc([N+](=O)[O-])cc3[C@@H]3C=CC[C@H]32)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccccc1C
Fragment 2: [5*][NH+]([5*])CC(F)(F)F
### Response:
Cc1ccccc1NC(=O)C[NH+](CC(F)(F)F)C(C)C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(-c2ccccc2)sc1C(=O)NNC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OC[C@H]1CCCO1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=C(NC1CCCC1)c1ccc(NC(=O)c2cccc3ccoc23)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@H](CC[NH2+]C1CCN(C(=O)c2ccccc2Cl)CC1)[S@](C)=O
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N([C@@H]2[C@@H](CN(C(Cc3ccc(OC)cc3)=O)CC2)CC1)C(C1=CCCCC1)=O
### Response:
COc1ccc(CC(=O)N2CC[C@H]3[C@H](CCCN3C(=O)C3=CCCCC3)C2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCc1cc(NC(=O)N(C[C@H]2CCOC2)C2CC2)ncn1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)OCCN1CCN(C(=O)c2nccn2C)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1c(Cl)nsc1NC1CCN(c2cccc[nH+]2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H](C(=O)[O-])[C@@H](C)CC
Fragment 2: [1*]C(=O)CCOC
### Response:
CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(-n2cccn2)cc1)c1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
ClCc1cncc(OC[C@@H]2CCCCO2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](CS(=O)(Nc1cnn(C[C@H]2OCCC2)c1)=O)CCl
### Response:
C[C@H](CCl)CS(=O)(=O)Nc1cnn(C[C@@H]2CCCO2)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cncc(C)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@H](C)[NH2+]C
Fragment 2: [16*]c1cccc([C@@H]2CCCc3cccnc32)c1
### Response:
C[NH2+][C@@H](C)c1cccc([C@@H]2CCCc3cccnc32)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc(C[C@@H](O)c2ccc3c(c2)CCC3)nc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1cc[nH+]c(N)c1)[C@H](O)C(C)([NH+]1CCCCC1)C
### Response:
CC(C)([C@@H](O)Cc1cc[nH+]c(N)c1)[NH+]1CCCCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(OC(F)(F)F)cc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C([C@@](O)(c2cccc(c2)OCC)C)(C)C1
### Response:
CCOc1cccc([C@](C)(O)C2(C)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1NC(=S)N(c2ccccc2)C(=O)[C@H]1/C=[NH+]/Cc1ccccc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c(nnc1SCC(c1ccc(cc1)Br)=O)NC(C)=O
### Response:
CC(=O)Nc1nnc(SCC(=O)c2ccc(Br)cc2)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H]1C[C@]1(O)c1cccc2ncccc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(N2C(=O)/C(=C/c3c(C(=O)[O-])[nH]c4cc(OC)ccc34)SC2=S)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c2c(cc3c1O/C(=C\c1ccccc1Cl)C3=O)CN(Cc1cccnc1)CO2
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@@]1(Nc2ccc(Cl)c(Br)c2)CCCOCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)(C)OC(=O)N1CC[C@H](c2nc(Cc3ccc(F)cc3)no2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cccc(C(=O)N(C)[C@H](C)c2ccc(S(C)(=O)=O)cc2)c1[N+](=O)[O-]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC[C@]1(CO)CCCN(Cc2[nH]cc(C)c(=O)c2C)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCn1c([C@H](C)N[C@H](c2cc(F)ccc2F)C2CC2)nc2ccccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(CC[4*])cc1
Fragment 2: [4*]CCc1ccc([16*])cc1
### Response:
Cc1nnc2n1CCC[C@H]2NC(=O)NCCc1ccc(OC(C)C)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1ccc(-c2cccnc2)nc1SCc1cccc(C(F)(F)F)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(=O)[C@H]1C[C@H]1c1ccc(N(C)C)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)N/C(NC[C@@H](Oc1ccccc1C)C)=[NH+]\C
### Response:
C/[NH+]=C(/NC[C@H](C)Oc1ccccc1C)NC(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@@H](C)O
Fragment 2: [12*]S(=O)(=O)[C@@H](C)C(=O)OC
### Response:
COC(=O)[C@H](C)S(=O)(=O)N1CCC[C@H]1C[C@@H](C)O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1NC(=O)CCc1ccccc1N
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc(OC)c(OC)c1
Fragment 2: [5*]NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C
### Response:
COc1ccc(CNS(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1csnn1)N1CCCCC[C@@H]1c1ccco1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](CSC)N(C)C(=O)Nc1cccc(Cl)c1-n1cccn1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(Oc1cc(F)c(cc1)NC(N1C[C@@H](OC)CCC1)=O)C
### Response:
CO[C@H]1CCCN(C(=O)Nc2ccc(OC(C)C)cc2F)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)n(c(C)c(c1S(Nc1ccc(C(OC)=O)cc1)(=O)=O)C(N1CCCCCC1)=O)C
### Response:
COC(=O)c1ccc(NS(=O)(=O)c2c(C(=O)N3CCCCCC3)c(C)n(C)c2C)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(C)s1
Fragment 2: [5*]Nc1ccc(Cl)cc1
### Response:
Cc1ccc(C(=O)Nc2ccc(Cl)cc2)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@H]1CCCCC1(C)C
Fragment 2: [5*][NH2+][C@@H]1CCSc2c(F)cccc21
### Response:
CC1(C)CCCC[C@@H]1[NH2+][C@@H]1CCSc2c(F)cccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(C)c1[C@H](C)N1C[C@@H](O)CC1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C([C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1)N1CCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [6*]C(C)=O
### Response:
CC(=O)[C@@H]1C[C@@H](CC(=O)N[C@H](Cn2nnc3ccccc32)C(C)C)C1(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2cc(/C=C3\NC(=S)NC3=O)c(N3CCOCC3)[nH+]c2c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(O[C@@H](c1ccccc1Cl)C(NCc1cc2c(OCO2)cc1)=O)C
### Response:
CC(=O)O[C@H](C(=O)NCc1ccc2c(c1)OCO2)c1ccccc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/C(=N/NC(=O)COc1ccccc1)c1cccc([N+](=O)[O-])c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1CNC(=O)[C@@H]1CCCN(c2cnccn2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](CO)C(C)C
Fragment 2: [4*]Cc1ccccc1
### Response:
CC(C)[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1cnn(C)c1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCN(CC)C(=O)CN(C)C(=O)c1cc(C(C)C)no1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2ncc(Cl)cc2Cl)nc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCC1=NN2C(=N)/C(=C\c3ccc(C(C)C)cc3)C(=O)N=C2S1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [5*]Nc1ccc(Br)cc1F
### Response:
Cc1ccccc1CS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(Br)cc2F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1C
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)sc1SC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC(=O)c1ccc(CSc2nncc3ccccc23)o1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cncc(OCC(C)C)n1)N1CCC(C(N2CCCC2)=O)CC1
### Response:
CC(C)COc1cncc(N2CCC(C(=O)N3CCCC3)CC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Oc1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCCO3)N=[NH+]1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(CCO)CCc1ncc(-c2ccccc2)o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cccc(Cl)c1NC[C@@H]1CCCO1
### Response:
Clc1cccnc1NC[C@@H]1CCCO1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](CNC(=O)c1ccccc1F)Oc1cccc(F)c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)F
Fragment 2: [5*]N([5*])CC
### Response:
CCN(Cc1ccccn1)Cc1nccn1C(F)F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1C
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1noc(C(=O)N2CCC(CNC(=O)C(=O)NCc3cc(OC)ccc3)CC2)c1
### Response:
COc1cccc(CNC(=O)C(=O)NCC2CCN(C(=O)c3ccno3)CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1onc(-c2cc(NC(C3COc4c(C=3)cc(F)cc4)=O)ccc2)n1
### Response:
Cc1nc(-c2cccc(NC(=O)C3=Cc4cc(F)ccc4OC3)c2)no1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COC(=O)[C@]1(C(C)C)O[C@]1(C)c1cccc(C(F)(F)F)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](CNC(=O)c1ccccc1Cl)c1ccccc1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC(F)(F)F
Fragment 2: [1*]C(=O)C1=C(C)N(C)C(=S)N[C@H]1[13*]
### Response:
CC1=C(C(=O)N(C)C)[C@H](c2ccc(OC(F)(F)F)cc2)NC(=S)N1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](C[C@H]1CCC[NH2+]1)Nc1cc([N+](=O)[O-])c(F)cc1F
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1nc(C2CC[NH2+]CC2)cc(N(C)CCN2CCCCC2=O)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)COc2ccccc2)cc1C(F)(F)F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)[NH+](C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(F)cc1F
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CC(=O)N[C@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](NC(=O)Cc1ccc(-n2cccc2)cc1)c1ccccc1
### Response:
Yes |
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