task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCc1nc(CSC2=Nc3ccccc3CS2)cs1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccs1
Fragment 2: [5*]N(C)C
### Response:
CN(C)c1cccc(NC(=O)c2cccs2)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(C[NH+]1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1)NC1CCCCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1c(cc(cc1)OC(F)F)OC(F)F)c1cccnc1Cl
### Response:
FC(F)Oc1ccc(NCc2cccnc2Cl)c(OC(F)F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@]1(Cc2ccn(C3CCCC3)n2)CCCCC[NH2+]1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1nn(-c2ccc(F)cc2)cc1-c1ccnc(NCc2ccccc2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+]Cc1ccc(N2CCC[C@@H]2C(N)=O)c(F)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCc1cccs1)[C@H]1CCCN1C(=O)C12CC3CC(CC(C3)C1)C2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(=O)N1CCCc2cc([C@H](O)CN3CCN(c4ccc(F)cc4)CC3)ccc21
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1CC2(CCCCC2)C(=O)N1CN(Cc1ccc(C#N)cc1)C
### Response:
CN(Cc1ccc(C#N)cc1)CN1C(=O)CC2(CCCCC2)C1=O |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(N[C@H]1CCOc2ccc(Br)cc21)C1(c2cccc(F)c2)CCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccncc1NC(=O)/C=C/SCc1ccco1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)C[C@@H](Br)c1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1ccc(/N=C/c2ccccc2OCc2ccccc2)c(O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)CCC(=O)[C@@H](C#N)c2ccccn2)cc1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+][C@@H]1COC[C@H]1C(=O)NCc1cscc1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1[nH]c(C(OC)=O)cc1-c1nc(sc1)NC([C@H]1CC1(Cl)Cl)=O
### Response:
COC(=O)c1cc(-c2csc(NC(=O)[C@H]3CC3(Cl)Cl)n2)c[nH]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C(C)=O)ccc1OCC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CCC(=O)N(C)C[C@H](C)C(=O)[O-])cc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc(-c2cn(CC(=O)Nc3ccc4c(c3)OCCO4)cn2)n1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1C(C)=NC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@H]1c1cccs1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CN(Cc1ccccn1)S(=O)(=O)c1ccc(OC2CCCC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1sccc1)N/N=C(/CCC)c1sc(C)cc1
### Response:
CCC/C(=N/NC(=O)c1cccs1)c1ccc(C)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(F)c([C@@H]([NH3+])C2(CC(C)C)CCCC2)c(F)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([O-])C[C@H]1OCCN(c2ccc(cc2Cl)[N+]([O-])=O)C1
### Response:
O=C([O-])C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2Cl)CCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(N[5*])cc1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CC(C)CC(=O)Nc1ccc(NC(=O)CC2CCC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOCCN(C)C(=O)C(=O)Nc1cccc(-c2[nH+]ccn2C)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)[NH+]3CCN(CCO)CC3)c([O-])n2n1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nncs1
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N[C@H](C)C(=O)Nc1ccc(Sc2nncs2)c(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1I)C(=O)NCC(NCCC1CCCCC=1)=O
### Response:
O=C(CNC(=O)c1ccccc1I)NCCC1=CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(nc2c(c(n1CCC)=O)cccc2)SCC(Nc1cc(C)c(cc1)C)=O
### Response:
CCCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2ccccc2c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)Nc1cc(c(N2CCCC2)c(c1)F)F)C(C)C
### Response:
CC(C)NC(=O)Nc1cc(F)c(N2CCCC2)c(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnccc1C[C@@H]([NH3+])Cc1nc2c(s1)cccc2
### Response:
[NH3+][C@H](Cc1ccncc1)Cc1nc2ccccc2s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1noc(C)c1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(OC)cc1OC
Fragment 2: [1*]C(=O)[C@H]1Cc2ccccc2N1[5*]
### Response:
CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(OC)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)C1CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@H](C)N1CCN(C(=O)c2cnc(-c3ccccc3)s2)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)[NH+](C)CC(=O)N1CCNCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H]1CCS(=O)(=O)C1
Fragment 2: [1*]C(=O)c1cc2ccccc2[nH]c1=O
### Response:
O=C(NC[C@@H]1CCS(=O)(=O)C1)c1cc2ccccc2[nH]c1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(Cl)ccc1C(=O)NNC(=O)NCC(F)(F)F
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCn1c(SCC(=O)NC(N)=O)nnc1-c1ccc(Cl)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCCN(CCC)C(=O)c1cc(C(F)(F)F)ccc1F
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FC(F)(F)c1ccccc1[C@@H]1CCC[C@@H]1NCc1ccncc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
N/C(=N/O)[C@@H]1CN(C(=O)[C@H]2CCCCO2)CCO1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(=O)c1ccc(OCC(=O)Nc2ccc(OC(F)F)c(F)c2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(OCC(C)C)cc(c1)Br
### Response:
CC(C)COc1cc(Br)ccn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CSc1nc(-c2cccc(Cl)c2)nc2c1Cc1c(CO)cnc(C)c1O2
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(Cc1c(C)oc(-c2sccc2)n1)c1ccc(cc1)NC(OC)=O
### Response:
COC(=O)Nc1ccc(OCc2nc(-c3cccs3)oc2C)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1(C)CCC[C@H]1n1c(CO)c[nH]c1=S
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C(=O)NCCc2ccc(-n3cccn3)cc2)cc1[N+](=O)[O-]
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(CN(C)c2ccc(C[C@H](C)[NH3+])cc2F)n1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1ccc(-c2c(F)cccc2F)cn1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc([C@@H]2[NH+](CC(=O)N3CCNC3=O)CCC2)cc1)F
### Response:
O=C(C[NH+]1CCC[C@@H]1c1cccc(F)c1)N1CCNC1=O |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccccc1C(=O)Nc1nc(-c2ccco2)cs1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [16*]c1ccccc1F
### Response:
CCn1nc(C)c(NC(=O)N(C)Cc2ccccc2F)c1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CCCC[C@H]1[NH+]1CCC([NH2+][C@@H]2CCCCC[C@@H]2CO)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C1C=CC(=O)N1CNc1ccccc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)O/N=C(\N)c1ccc(Cl)cc1)Oc1c(Cl)cccc1
### Response:
N/C(=N\OC(=O)COc1ccccc1Cl)c1ccc(Cl)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)nc(SCc2c(C(=O)N3CCC[C@H](C)C3)nnn2-c2ccc(Cl)cc2)n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(F)ccc(c(c1)NC(C(=O)N1C[C@@H](n2cccn2)CCC1)=O)OC
### Response:
COc1ccc(F)cc1NC(=O)C(=O)N1CCC[C@H](n2cccn2)C1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(Nc1ccc(F)cc1)c1cccc(Oc2cnccn2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(N[C@H]1CCCc2occc21)c1ccc2cc[nH]c2c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C=CCOc1ccc(-c2nc(C(=O)Nc3ccccc3)cs2)cc1OC
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N(C(=O)CN1C[C@H](C)OCC1(C)C)C1CCCC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCN1S(=O)(c1ccc(c(NC(=O)c2n(nc(-c3occc3)c2)-c2ccccc2)c1)O)=O
### Response:
O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1O)c1cc(-c2ccco2)nn1-c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@@H]([15*])C1
Fragment 2: [1*]C(=O)N[5*]
### Response:
C[C@@H]1CC([NH+]2CC[C@@H](NC(=O)OC(C)(C)C)C2)C[C@H](C)O1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(NC1CCCC1)N(CCC(F)(F)F)CC1CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1F
Fragment 2: [1*]C(=O)[C@]1(C)Cn2c(cc3c(OC)ccc(OC)c32)C(=O)N1C[8*]
### Response:
COc1ccc(OC)c2c1cc1n2C[C@@](C)(C(=O)NC2CCCC2)N(Cc2ccccc2F)C1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-c2ccc(=O)n([C@@H](C)C(=O)Nc3nc4c(s3)CCCC4)n2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(N1CCOCC1)=O)Sc1sc2cc(ccc2n1)NC(c1ccccc1Cl)=O
### Response:
O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C#CCOc1ccc(F)cc1NC(=O)C(=O)NCc1ncccc1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C)c2cc(C[NH+](Cc3ccccc3)Cc3nnnn3C3CCCCC3)c(=O)[nH]c2c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)NCC(=O)NCCc1ccc(N(C)C)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C([O-])[C@@H]1CNc2ccccc2C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)N(C)c1cccc(NC(=O)N(CC2CC2)[C@@H](C)c2ccccc2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCN(CC)C(=O)C[NH+]1CCC(c2nc(N(C)C)ncc2-c2cccc(Cl)c2)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(F)cc1NC(=O)C(=O)N[C@H]1CCCn2nc(C)nc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1[C@@H](CN(S(=O)(=O)c2cn(cc2)C)CC1)CC(=O)[O-]
### Response:
Cn1ccc(S(=O)(=O)N2CCO[C@H](CC(=O)[O-])C2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
O[C@H](COc1ccc(Cl)cc1)CSc1nccc(C(F)(F)F)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [13*][C@H]1CCCO1
### Response:
C/C(=[NH+]\C[C@H]1CCCO1)[C@H]1C(=O)N(c2ccccc2C)C(=O)N=C1O |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ccc(S(=O)(=O)NCCC(=O)N2CCCC2)c(C)c1N(C)S(C)(=O)=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N#C/C(C(=O)Nc1c(C)c(ccc1)C)=C\c1cc(OC)c(OC)c(OC)c1
### Response:
COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)cc(OC)c1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CC/C(F)=C(/F)C(F)(F)F
### Response:
6 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H](CC(OC)=O)NC(=O)Nc1cc(C)ccc1
### Response:
COC(=O)C[C@@H](C)NC(=O)Nc1cccc(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CCN2[C@H](c3ccncc3)C(C(=O)c3ccc(OC)cc3)=C(C2=O)[O-])ccccc1
### Response:
COc1ccc(C(=O)C2=C([O-])C(=O)N(CCc3ccccc3)[C@@H]2c2ccncc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(N(S(C)(=O)=O)C)c(c1)C)C(=O)NCCC
### Response:
CCCNC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC)[NH2+][C@@H]([C@H]1CCCc2ccc(cc12)OC)CC
### Response:
CCC[NH2+][C@H](CC)[C@H]1CCCc2ccc(OC)cc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]([4*])C
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2cccc[n+]2[O-])sc2c1CC[C@@H](C)C2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2cc3c(n(C)c2=O)CC[NH+]([C@@H]2CCSC2)C3)c2ccc(C)nc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCC[C@@H]1[15*]
Fragment 2: [4*][C@@H](CC)CC#N
### Response:
CC[C@@H](CC#N)N[C@H]1CCC[C@@H]1[C@@H]1CCCC[NH2+]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(C)c(C[S@@](CCCc2ccc(cc2)Cl)=O)ncc1Cl
### Response:
Cn1c(Cl)cnc1C[S@](=O)CCCc1ccc(Cl)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccco1
Fragment 2: [1*]C(=O)CCN[5*]
### Response:
C[C@H](NC(=O)CCNC(=O)c1ccco1)c1ccc(-c2ccc(F)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cnc([14*])nc1
Fragment 2: [4*]CC1([15*])CCCCC1
### Response:
Cc1cccc(C2(CNCc3cnc(N4CCOCC4)nc3)CCCCC2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]Cc1ccc([O-])c[nH+]1
Fragment 2: [4*]C[C@@H]([4*])CC(C)C
### Response:
CC(C)C[C@@H](C[NH2+]Cc1ccc([O-])c[nH+]1)N1CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(Oc2ncccn2)cc1C)C(=O)NNc1ccccc1
### Response:
Cc1cc(Oc2ncccn2)ccc1NC(=O)NNc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
N#Cc1ccc(CN2CC[NH2+]CC2)cc1
### Response:
Yes |
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