task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C[NH3+])cc1
Fragment 2: [1*]C(=O)[C@H](C)CCC
### Response:
CCC[C@@H](C)C(=O)N(c1ccc(C[NH3+])cc1)C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1ccc2c(c1)CCCN2C(COC(=O)/C=C/c1oc2c(OC)cccc2c1)=O)C
### Response:
COc1ccc2c(c1)CCCN2C(=O)COC(=O)/C=C/c1cc2cccc(OC)c2o1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)[C@@H]([NH3+])Cc1nc([C@H]2C[NH+]3CCN2CC3)no1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(cc1[N+](=O)[O-])[C@H]1c2c(=O)[nH]c3ccccc3c2OC(C1)=O
### Response:
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(c3ccccc3[nH]c2=O)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)c1ccco1)c1nc(-c2ccc(N3CCOCC3)cc2)no1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1C[C@H]1C
Fragment 2: [14*]c1ccc([14*])o1
### Response:
C[C@@H]1C[C@H]1c1ccc(C[NH+](C)CC(N)=O)o1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(C)C(=O)CCc1cccc(NC(=O)COc2ccc3ccccc3c2Br)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C([C@H]1CCOC1)N(CC(F)(F)F)c1ccccc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCc1cccnc1)[C@H]1C[C@@H]1c1ccccc1C(F)(F)F
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(NCC[C@@H](C)O)=O)C[C@@H](Oc1cc(ccc1)Cl)C
### Response:
C[C@@H](O)CCNC(=O)NC[C@H](C)Oc1cccc(Cl)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=[N+]([O-])c1c(-c2ccccc2)nc2ccccn12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1c(S[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)nc2cc(S(N)(=O)=O)ccc21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O[C@H](C[C@H]1COCCN1Cc1cnc2cnccn12)c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1Br
Fragment 2: [8*][C@H](C)[C@H](C)[NH3+]
### Response:
C[C@H]([NH3+])[C@@H](C)c1ccccc1Br |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nn(cc1NC(=O)[C@H](N1C(=O)c2ccccc2OC2(C1)CCOCC2)C)C
### Response:
C[C@H](C(=O)Nc1cnn(C)c1)N1CC2(CCOCC2)Oc2ccccc2C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C=CCNC(=O)COc1ccc(Cl)c(Cl)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnc2c(c1)[nH]c(=S)n2CC(C)(C)S(C)(=O)=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H]([8*])C1CCCC1
Fragment 2: [4*][C@@H]([8*])c1ccc(F)cc1
### Response:
O=S1(=O)CCC[C@H]1C[NH2+][C@H](c1ccc(F)cc1)C1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1c(CC)cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1)OCO3)c(=O)n2C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccc(N2CC[NH+](CC(=O)Nc3cc(C)cc(C)c3)CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)[C@@H]1CCCCN1C(=O)c1ccc(Br)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Nc1c(Cl)cnn1CCO
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC[C@@H]1[13*]
Fragment 2: [16*]c1cccc(F)c1
### Response:
O=C(Nc1ccccc1OCC(F)(F)F)N1CCC[C@@H]1c1cccc(F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1OCc1ccccc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1sc2c(c1[16*])CCC2
Fragment 2: [11*]Sc1nc([14*])c(C)[nH]1
### Response:
Cc1[nH]c(S[C@H](C)C(=O)Nc2sc3c(c2C(N)=O)CCC3)nc1Cc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cn1ncnc1CNC(=O)N1CCC[C@@H]1c1ccc2c(c1)OCO2
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Br)cc1
Fragment 2: [7*]Cc1cccc(Br)c1
### Response:
O=C1N=C([O-])/C(=C/c2cccc(Br)c2)C(=O)N1c1ccc(Br)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)C2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCn1nc(C)c(NC(=O)N2CC[C@H](Cc3ccccc3)C2)c1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCCc1c(C[NH2+]CC(C)C)cnn1-c1ccc(Br)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(N(C)CCC[NH+](C)C)c1csc(c1)C#CCN
### Response:
CN(CCC[NH+](C)C)C(=O)c1csc(C#CCN)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1cc(CNC(=O)Nc2ccc(F)cc2Cl)ccc1OCCO
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1noc([14*])n1
Fragment 2: [15*][C@@H]1CCCC[C@H]1[NH3+]
### Response:
[NH3+][C@@H]1CCCC[C@H]1c1nc(-c2cc(F)cc(Br)c2)no1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CNC(=O)c1cccc(NC(=O)COc2ccc(C(C)(C)C)cc2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@](C)(C(=O)NC1CCCCC1)N(C)C(=O)CNC(=O)c1ccccc1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cnns1
Fragment 2: [8*]Cn1cccn1
### Response:
O=C(Nc1cccc(Cn2cccn2)c1)c1cnns1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1nc([C@H](NC(=O)c2ccc(F)nc2)c2ccc(Cl)cc2)no1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ccccc2)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#CC1=C(N)N2CCc3cc4c(cc3C2=C[C@@]12C(=O)Nc1ccccc12)OCO4
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(C)c1C[C@H](C)C(=O)N[C@H](C(=O)N1CCOCC1)C(C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]Cc1ccc(Oc2cccc(F)c2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(C[C@@H]1CSc2nccc(=O)n21)Nc1ccccn1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(C)(C)NC(=O)[C@@H](C)N1CCN(c2ccc(OC)c(F)c2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN1C(=O)C(=O)N(CC(=O)N2c3ccccc3CC[C@@H]2C)C1=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSc1nsc(NC(=O)c2ccc(Cl)c(Cl)c2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(c1ccc(Br)o1)N(CCO)Cc1ccccc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(F)c1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(CNc1cccc(F)c1)Nc1ccc(SC(F)F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=Cc1ccc(-c2cccc(C(=O)NC3CC3)c2)cc1O
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC(CN(C)C(=O)C2C[C@@H](C)O[C@H](C)C2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(nnc1-c1ccccc1)C[C@@H](CS)CCC
### Response:
CCC[C@H](CS)Cn1nnc(-c2ccccc2)n1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOc1ccccc1N1CCN(C(=O)N[C@H]2CCc3cc(F)ccc32)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(F)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(SC)c1
Fragment 2: [5*]NCC[8*]
### Response:
CSc1cccc(NC(=O)C(=O)NCCc2ccsc2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cccc(Cl)c1-n1cncn1)c1nc[nH]n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(C)[NH+](CCCNC([C@H]1[C@@H](OCC1)C)=O)C(C)C
### Response:
CC(C)[NH+](CCCNC(=O)[C@@H]1CCO[C@H]1C)C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1/C=C(/C(=O)Nc1ccc(C)c(c1)C)C#N)[N+]([O-])=O
### Response:
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2[N+](=O)[O-])cc1C |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCc2cccc(C)c2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccc(C)n1
Fragment 2: [5*]Nc1ccccc1F
### Response:
Cc1ccn([C@H](C)CC(=O)Nc2ccccc2F)n1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCCCn1c(SCC(=O)[O-])nc2ccccc2c1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(C(=O)NC[C@H](O)c2ccsc2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC1CC1
Fragment 2: [4*][C@@H]([8*])C(N)=O
### Response:
CN(CC(=O)NCC1CC1)[C@H](C(N)=O)c1cccc(Br)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)[C@@H](O)C1(CC1)CNC(=O)Nc1c(C)nn(c1C)CC
### Response:
CCn1nc(C)c(NC(=O)NCC2([C@H](O)c3ccccc3)CC2)c1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCC[C@@H](C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)c1ccc(/C=N\NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(n(/C=C(\[O-])NCc3cccc(OC)c3)ccc2sc1)=O
### Response:
COc1cccc(CN/C([O-])=C/n2ccc3sccc3c2=O)c1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(-c2cc(C(=O)N[C@H]3CCCc4c3cnn4Cc3ccccc3)no2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nc([14*])ccc1Cl
Fragment 2: [9*]n1nc(C)cc1C
### Response:
CCN1CCN(C(=O)c2nc(-n3nc(C)cc3C)ccc2Cl)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1ccc(NC(=O)N[C@@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cn1c(cc[nH+]1)NCc1ccco1
### Response:
Cn1[nH+]ccc1NCc1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@]1(c2ccc(F)cc2)NC(=O)N(C[C@@H](O)COCc2ccccc2F)C1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1CCC(=O)O[C@@H]1CCC[C@@H](C)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc([C@@H]2C(C#N)=C(NC3=C2C(CC(C)(C)C3)=O)C)c(F)cc1)I
### Response:
CC1=C(C#N)[C@@H](c2cc(I)ccc2F)C2=C(CC(C)(C)CC2=O)N1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](CNC(=O)Nc1cccnc1)C[NH+]1CCCCC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1nnc([C@@H]2CCCO2)s1)c1ccc(-c2ccccc2)s1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(C(=O)OCCCc2cnc3c(C)c(C)nn3c2)o1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCCc1cccs1)[C@H](Sc1ccccc1)c1ccccc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](COC)CCCN1C(=O)C(=O)Nc1cc(c[nH]c1=O)C(F)(F)F
### Response:
COC[C@@H]1CCCN(C(=O)C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@]1(CCCCC1(C)C)C[NH3+])(CC)c1ccccc1C
### Response:
CCN(c1ccccc1C)[C@@]1(C[NH3+])CCCCC1(C)C |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H](C)O1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cc(C#N)ccc1OCCCC(=O)N1CCOc2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(C)c1OCCn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1c2cccn2CCN1C(=O)c1cnc2ccccc2n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1)C#N)OCCn1ncc(c1)Cl
### Response:
N#Cc1ccc(OCCn2cc(Cl)cn2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCn1cc(C(=O)Nc2ccc(CC(=O)NCC(F)(F)F)cc2)c(=O)c2ccc(C)nc21
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C[S@@](C)=O)cccc1NCc1ccccc1OC1CCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)c1sc2c(cccc2)c1Cl)C(=O)Nc1cc2nc(oc2cc1)C
### Response:
Cc1nc2cc(NC(=O)CNC(=O)c3sc4ccccc4c3Cl)ccc2o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(OC)cc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])[C@H]1CCCN(C(=O)CCOc2ccc(F)cc2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCNc1c(C#N)cnc2c(C)cccc12
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1[16*]
Fragment 2: [5*]NCC
### Response:
CCNC(=O)c1ccccc1-c1cc(C)cc2c1O[C@@H](C[NH3+])C2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH+]1CCC(CNC(=O)NCC(C)(C)SC)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C[NH+](C[C@H]2CCOC2)C)c(OCCC)ccc1Br
### Response:
CCCOc1ccc(Br)cc1C[NH+](C)C[C@H]1CCOC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)N[C@H]([13*])C1=O
Fragment 2: [1*]C(=O)CC[8*]
### Response:
Cc1ccc([C@@H]2CCCN2C(=O)CC[C@H]2NC(=O)N(C3CCCCC3)C2=O)cc1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@]1(c2ccc(NC(=O)CCc3cccc(F)c3)cc2)CCC(=O)NC1=O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)/N=C(/N[5*])OC
Fragment 2: [16*]c1cccc2ccccc12
### Response:
CCOC(=O)/N=C(/NC(=O)Nc1cccc2ccccc12)OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC(=O)Nc1ccc(Cl)c(NC(=O)COc2ccc(Br)cc2)c1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccccn1
Fragment 2: [3*]OCC1CC[NH+]([5*])CC1
### Response:
C[S@](=O)c1ccc(C[NH+]2CCC(COc3ccccn3)CC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1c([C@@H](O)CN[C@@H](CC)c2ccc3OCCc3c2)c(F)ccc1
### Response:
CC[C@H](NC[C@H](O)c1c(F)cccc1F)c1ccc2c(c1)CCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@@H]2CC[C@H]1C2
Fragment 2: [16*]c1ccccc1
### Response:
Cn1cc(C(=O)N2C[C@@H]3CC[C@H]2C3)c(-c2ccccc2)n1 |
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