task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc([16*])cn1
Fragment 2: [4*][C@H](C)c1ccc(F)c(F)c1
### Response:
CCOc1ccc(C[NH+](C)[C@H](C)c2ccc(F)c(F)c2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H]1CCCC[C@@H]1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnn(CCC(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1ccc(cc1)CN1C(=O)c2ccccc2C[C@]1(C)C(=O)NC1CCCCCCC1)C
### Response:
COc1ccc(CN2C(=O)c3ccccc3C[C@]2(C)C(=O)NC2CCCCCCC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCOCCN(C)C(=O)N[C@H]1CCN(c2cccc(Cl)c2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1NC(=O)COc1ccc(/C=C2\SC(=O)NC2=O)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1(C)C(CNc2ccccc2C(N)=S)C1(C)C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccs1)[C@@](CNc1cnn(C)c(=O)c1Cl)(O)C
### Response:
Cn1ncc(NC[C@@](C)(O)c2ccsc2)c(Cl)c1=O |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COC[C@@H](O)CN(C)C(=O)c1nc(C2CC2)n2ccccc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(n(c(n1C)=O)C1CCCC1)C1CC[NH+](Cc2ccncc2)CC1
### Response:
Cn1nc(C2CC[NH+](Cc3ccncc3)CC2)n(C2CCCC2)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1c(C)ccc(c1)C)C(=O)[C@@H](C)Nc1cccc(c1)NS(C)(=O)=O
### Response:
Cc1ccc(C)c(NC(=O)[C@@H](C)Nc2cccc(NS(C)(=O)=O)c2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1[C@H]2CCCCN2C(=O)CN1CCc1cccc(F)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(c2ccc(cc2)F)CCN(C(Cn2c(c3cc([N+](=O)[O-])ccc3nc2)=O)=O)C1
### Response:
O=C(Cn1cnc2ccc([N+](=O)[O-])cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)N1CCc2cc(F)ccc2C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)(C)c1ccc(NC(=O)NCc2nnnn2-c2ccccc2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1nc(C(F)(F)F)cs1)Cc1cccc(Br)c1O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1CC(=O)OCC)NC(=O)c1cccc(-n2cccc2)c1
### Response:
CCOC(=O)Cc1ccccc1NC(=O)c1cccc(-n2cccc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)(C)OC(=O)N1CC[C@H]([S@@](=O)c2cccc(Cl)c2Cl)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(N2C(=O)NC(=O)/C(=C/Nc3c(C)nn(-c4ccc(C)c(C)c4)c3C)C2=O)cc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(NC(C[C@H]2N=C(N=C2[O-])N/C(N)=N/c2ccc(C)cc2)=O)c(C)ccc1C
### Response:
Cc1ccc(/N=C(\N)NC2=N[C@H](CC(=O)Nc3cc(C)ccc3C)C([O-])=N2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC[C@@H](Cc1ccccc1)N(C)C(=O)NCCOC
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC[C@@H](C)C(=O)N1CCC[C@@H]1c1cccc(C)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#C/C(=C\Nc1cccc(Br)c1)c1nc(-c2ccc(Cl)cc2)cs1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)onc(c1NC(=O)N1CC[C@@H](Oc2cc(ccc2)Cl)C1)CC
### Response:
CCc1noc(C)c1NC(=O)N1CC[C@@H](Oc2cccc(Cl)c2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
NC(=O)c1cccc(CC[NH2+]C2C3CC4CC(C3)CC2C4)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)[C@]1(C)CC(=O)N(Cc2ncn(-c3ccccc3)n2)C1=O
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCc1nsc(N[C@@H](C)CCCCl)n1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC(F)(F)F
Fragment 2: [1*]C(=O)c1cn(CC)c2nc(C)ccc2c1=O
### Response:
CCn1cc(C(=O)Nc2ccc(CC(=O)NCC(F)(F)F)cc2)c(=O)c2ccc(C)nc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccc(NC(=O)C2CCN(c3[nH]c4ccccc4[nH+]3)CC2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1noc(-c2ccc(C(=O)NNC(=S)N[C@@H](C)C3CC3)cc2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N1CCCC[C@@H]1CO
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC(=S)NNC(=O)C[8*]
Fragment 2: [16*]c1ccccc1
### Response:
O=C(Cc1c(Cl)cccc1Cl)NNC(=S)Nc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(N1[C@H]([C@@H]2CCC[C@@H]2O)CCC1)(=O)C[C@@H]1CCCO1
### Response:
O=S(=O)(C[C@@H]1CCCO1)N1CCC[C@H]1[C@@H]1CCC[C@@H]1O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#Cc1ccc(F)c(CNC(=O)c2ccnc(OCc3ccccc3)c2)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCC[C@@H]1[13*]
Fragment 2: [8*]CS([12*])(=O)=O
### Response:
O=S(=O)(CC1CCC1)N1CCCC[C@@H]1c1cc2ccccc2[nH]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(CC[NH+]2CCCC2)c1)[C@H]1OCCc2ccccc21
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)/C=C(/NNC(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1c(C)cccc1C1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)O1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(C[C@H]([C@@H](O)c2nccn2C)CCC1)CC(=O)N([C@H]1c2ccccc2CCC1)C
### Response:
CN(C(=O)C[NH+]1CCC[C@@H]([C@@H](O)c2nccn2C)C1)[C@@H]1CCCc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCCc1cc(NC(=O)c2ccccc2S(C)(=O)=O)n(C)n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(NCc1ccccc1)c1ccc(CNC(=O)c2ccc(N3CCCOC3=O)cc2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cccnc1-c1nc(-c2ccnc(OC)c2)no1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1nccc1CNC(=O)c1cccc(C#N)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1scnc1C
Fragment 2: [15*]C1CCCC1
### Response:
Cc1ncsc1CNC(=O)[C@H](C)CC1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [5*]Nc1cc(Cl)c(Cl)cc1N
### Response:
C[NH+](C)CCCNc1cc(Cl)c(Cl)cc1N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(C(N2CCN(c3c(c(ccc3)C)C)CC2)=O)cc(cc1)S(=O)(N1CCCCCC1)=O)OC
### Response:
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(NCc1ccccc1F)NC[C@H]1CC[NH+](CC(F)(F)F)C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(-c2nnco2)cc1NC(=O)N1CCNC(=O)[C@@H]1C(C)C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(CNC(=O)c2ccc(Nc3nn4c(=O)c5ccccc5nc4s3)cc2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(=O)NC1CCN(C(=O)c2cccc(-c3noc(C4CC4)n3)c2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@]1(C(F)(F)F)CN(C(=O)CCCOc2ccccc2)CC1
### Response:
O=C(CCCOc1ccccc1)N1CC[C@](O)(C(F)(F)F)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([8*])O
Fragment 2: [4*]Cc1ccccc1
### Response:
O[C@H](C[NH+](Cc1ccccc1)C1CC1)c1ccc(F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1cc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(F)cc3)CC2)n(C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1C[C@@H](c2ccccc2F)[NH+](Cc2ccc(C#N)o2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H]2C[C@H]1C[C@H]2C(Nc1ccccc1F)=O
### Response:
O=C(Nc1ccccc1F)[C@@H]1C[C@H]2CC[C@@H]1C2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)o2)n[nH]1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1CCN(C(=O)c2cccc(-c3ccoc3)c2)c2ccccc21
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [5*]N1CCC[C@H]1[13*]
### Response:
O=C1CC[C@H](C(=O)N2CCC[C@H]2c2ccc(F)cc2)N1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+]CCCc1c(C)nn(Cc2ccccc2Br)c1C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COC(=O)CCOc1ccc(NC(=O)N2C[C@@H](C)CC[C@H]2C)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Nc1nc(NS(=O)(=O)c2ccccc2)nn1-c1nc(-c2ccccc2)cs1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-n2ccnc2)c(C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)c(cc(C)n1CCC)-c1csc(NC([C@@H]2CCO[C@H]2C)=O)n1
### Response:
CCCn1c(C)cc(-c2csc(NC(=O)[C@@H]3CCO[C@H]3C)n2)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCN(C(=O)c2cc(-c3cccc(Cl)c3)no2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC1(C)CSC[C@](C#N)(N2CCCCC2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([C@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2)C1)N1CCc2ccccc2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccc(Cl)cc1)[C@H]1CCCN(C[C@H]2C=c3ccccc3=[NH+]2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1ccc(COc2ccc(N(C)S(=O)(=O)c3ccc(F)cc3)cc2)cc1F
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(NC(=O)[C@H](C)OC(=O)c2cnc(C)cn2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [3*]OCC
### Response:
CCOc1ccc(-c2nnc(NC(=O)c3ccc(C(C)(C)C)cc3)o2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC(C(NNc2nc([O-])c(nn2)CC)=O)CC1
### Response:
CCc1nnc(NNC(=O)C2CCCCC2)nc1[O-] |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COC(=O)CN(C(=O)c1ccc(Cl)cc1)n1c(C)ccc1C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)c1cccc(F)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(c1nc(nc(n1)N1CCOCC1)C#N)C
### Response:
CN(C)c1nc(C#N)nc(N2CCOCC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)CCN(Cc1ccccn1)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
N#Cc1ccc(NCCOCc2ccccc2)nc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C)c(OCCC(=O)O[C@@H]2CCSC2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(C)c(S(=O)(=O)/N=C(\[O-])Cn2c(=O)cnc3ccccc32)c1C
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ccc(F)c(C(=O)NCc2ccnc(OC(C)(C)C)c2)c1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(NC1(C(OC)=O)CCCC1)Cc1csc(n1)-c1cnccc1
### Response:
COC(=O)C1(NC(=O)Cc2csc(-c3cccnc3)n2)CCCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CC([NH+]2CCC[C@@H]2c2cccc3c2OCCO3)C[C@@H](C)O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)c([14*])s1
Fragment 2: [5*]N(C)C
### Response:
CC[C@H](C)C[NH+](C)Cc1sc(N(C)C)nc1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@@H](Cc1ccc(F)cc1)[C@H]1CN2CCC[C@@H]2CO1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[C@H]1CCC[C@](C#N)(Cc2ccc(O)cc2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CS(C)(=O)=O)[NH2+][C@H]1CCCOc2c(Br)cccc21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(/Nc1cnccc1)=C(\S(=O)(C(C)C)=O)C#N
### Response:
CC(C)S(=O)(=O)/C(C#N)=C/Nc1cccnc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)Cc2nc3oc4c(SCC(=O)N5CCCC5)ncnc4c3cc2CO1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)c1cccnc1
Fragment 2: [6*]C(=O)[C@@H]1[C@H]([13*])NC(=O)N[C@]1([13*])O
### Response:
O=C1N[C@@H](c2ccccc2)[C@@H](C(=O)c2cccnc2)[C@](O)(C(F)(F)F)N1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCc1cc(NC(=O)c2cc(F)ccc2O)n(C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H]([C@@H](C(Nc1ccccc1)=O)Cc1ccc(cc1)OC)C([O-])=O
### Response:
COc1ccc(C[C@H](C(=O)Nc2ccccc2)[C@@H](C)C(=O)[O-])cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([16*])ccc1[16*]
Fragment 2: [8*]C(F)(F)F
### Response:
CCCC(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC[C@@H]1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)CSc2nccn(-c3ccc(Br)c(C)c3)c2=O)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+][C@H]1CC(=O)N(C(C)(C)C)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC(F)F
Fragment 2: [14*]c1cccc([14*])n1
### Response:
Cn1cc(C(=O)NNC(=O)c2cccc(OCC(F)F)n2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(Nc1cccc(N2CCCCCC2)c1)N[C@H]1CC[NH+](CC2CC2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1cc2nc(NC(=O)[C@@H](C)Oc3ccccc3)sc2cc1OC
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CC)n1nccc1C(=O)O[C@@H](C)[C@H]1CCCO1
### Response:
0 |
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