task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@@H](NC(=O)CCCN2C(=O)NC3(C2=O)CCCC3)CC)ccc(C)c1
### Response:
CC[C@H](NC(=O)CCCN1C(=O)NC2(CCCC2)C1=O)c1ccc(C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(N[C@H](CC(=O)N1CCC[C@H]2CCCC[C@@H]21)c1ccccc1)c1ccccc1Cl
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[4*]
Fragment 2: [16*]c1ccc(C#N)cc1OC
### Response:
COc1cc(C#N)ccc1OCC[NH+]1CCC(CO)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(CN2CCN(C(=O)c3cccs3)CC2)c(=S)n1C1CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+]1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CSc1nc2ccc(OCC)cc2cc1C#N)(Nc1ccc(cc1)[N+](=O)[O-])=O
### Response:
CCOc1ccc2nc(SCC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1csc(NC(=O)N[C@@H]2CCc3ccccc32)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(COc1ccc2nccnc2c1)N(Cc1ccccc1)C1CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)c1nncn1CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(=O)oc2cc(OCC(=O)OCc3nc4ccccc4s3)ccc12
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH+](Cc2nc(-c3ccc(cc3)F)no2)CCC[C@H]1OCC
### Response:
CCO[C@@H]1CCC[NH+](Cc2nc(-c3ccc(F)cc3)no2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]Nc1c(C)cccc1CC
### Response:
CCOC(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2CC)C1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1nn(CC(=O)N[C@H]2CCCc3ccccc32)c(C)c1S(=O)(=O)N1CCc2ccccc21
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1cc(C(=O)NCc2cc3n(n2)CCCN(S(C)(=O)=O)C3)cn1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(O[C@@H](C)CNc2cc(Cl)nc(C)n2)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc([C@@H]2Nc3c(ccc(C)c3C)[C@H]3C=CC[C@H]32)c1O
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2cocc2)cccc1C(Nc1c(cc(OCC)cc1)C(N)=O)=O
### Response:
CCOc1ccc(NC(=O)c2cccc(-c3ccoc3)c2)c(C(N)=O)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC1(C(=O)Nc2[nH]ncc2/C(N)=N/O)CCCC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1N1C(=O)[C@@H](CCC1)NCc1cnc(s1)C1CCC1)F
### Response:
O=C1[C@H](NCc2cnc(C3CCC3)s2)CCCN1c1ccccc1F |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCn1c(=O)n(CC(=O)N[C@@H]2CC[NH+]3CCCC[C@H]23)c2ccccc21
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C[NH+]2C[C@H]3CC[C@@H]2CN(C)C3)c(OC)c1OC
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCSC
Fragment 2: [16*]c1ccccc1
### Response:
CSCCC[NH+](C)Cc1c(C)nn(-c2ccccc2)c1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccn(C)n1
Fragment 2: [5*]N[C@H]1CCCC[C@H]1O
### Response:
Cn1ccc(N[C@H]2CCCC[C@H]2O)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OC)cc(ccc1OCc1ccccc1)N1CC[NH2+]CC1
### Response:
COc1cc(N2CC[NH2+]CC2)ccc1OCc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(C(N([C@H](C=1C(=O)c1ccncc1)c1ccc(O)cc1)CCc1ccccc1)=O)[O-]
### Response:
O=C(C1=C([O-])C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccncc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1noc([14*])n1
Fragment 2: [5*][NH+]1CC[S@@](=O)C(C)(C)C1
### Response:
CC1(C)C[NH+](CCCc2nc(-c3ccccc3)no2)CC[S@]1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(F)cc(NC[C@@H](O)CO[C@H]2CCC[C@H](C)C2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CC[NH+](C)C)C(=O)C[C@H]1COCCN1C(=O)c1ccc2[nH]nnc2c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@@H](NC(=O)NC1(C)Cc2ccccc2C1)c1nnc2ccccn12
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCl
Fragment 2: [3*]OS(=O)(=O)CS(C)(=O)=O
### Response:
CS(=O)(=O)CS(=O)(=O)OCCCl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1cc(N2CC[C@@H]([NH3+])[C@@H](OC)C2)ncn1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [5*]Nc1ccc([16*])cc1
### Response:
O=C(CSc1cccc[n+]1[O-])Nc1ccc(OCc2ccccc2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH2+][C@H](C)[C@H](O)c1cccc(C2CC2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ncsc1CNc1ccccc1OCC(F)F
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccnn1-c1ccc(Cl)cc1)c1ncn(-c2ccccc2)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OCC)ccc(cc1OC)/C=C/C(NC[C@H]1OCCC1)=O
### Response:
CCOc1ccc(/C=C/C(=O)NC[C@@H]2CCCO2)cc1OC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNC(=O)c1sc(Nc2ccc(OC)nc2)nc1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [4*]CC[NH2+]C
### Response:
CCCN(CC[NH2+]C)C[C@@H]1Cc2ccccc2S1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)C(=O)Nc1cccc(C(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)Oc1cc(C)ccc1C)CCNC(C(C)(C)C)=O
### Response:
Cc1ccc(C)c(OC(=O)CCCNC(=O)C(C)(C)C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cscc1[C@H](Br)c1ccc2[nH]c(=O)c(=O)[nH]c2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@@H](C)OC
Fragment 2: [14*]c1ncc(CO)cn1
### Response:
CO[C@H](C)c1ncc(CO)cn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)N(C)CC[NH+](C)C)cc1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC(C)C
Fragment 2: [5*]N[C@H]1C[C@@H]1C
### Response:
CC(C)Oc1ncc(C(=O)N[C@H]2C[C@@H]2C)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1ccc(N2C(=O)c3ccc(Oc4cccc(N)c4)cc3C2=O)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[C@H](C)COC
Fragment 2: [5*]Nc1ncc(C#CCN)s1
### Response:
COC[C@@H](C)CC(=O)Nc1ncc(C#CCN)s1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCO[C@H]1C[C@H](NC(=O)Nc2cnccc2C)C1(C)C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)COc1ccc(Cl)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCc1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)[C@@H]1N(c2ccccc2C1)C(=O)c1c(cc(cc1)OC)OC)C
### Response:
CCNC(=O)[C@H]1Cc2ccccc2N1C(=O)c1ccc(OC)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cc(C)ccc1OCC(=O)NNC(=O)c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCn1nc(C(C)C)cc1C(=O)NC[C@H](C)Oc1ccccc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*][NH2+][C@@H]1CCC[C@H]([15*])CC1
### Response:
CC(C)(C)[C@H]1CCC[C@@H]([NH2+]CC(C)(C)S(C)(=O)=O)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])C
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
Cc1cc(NC(=O)C(=O)N[C@@H](C)c2ccccc2Br)no1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCOc1cc(/C=C/C(=O)c2ccc(O)cc2)ccc1OC
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)c1cccc(CNC(=O)[C@@H]2CCN(c3ccccc3Br)C2=O)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H](O)C[NH+]1CCc2ccccc2C1)Nc1nccs1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)c1nc(S(=O)(=O)N(C)Cc2nc3c(s2)CCCC3)c[nH]1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)[C@@H]1CC[C@H](NC(=O)CN[C@@H](c2ccccc2)C(F)(F)F)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cn1cc(cn1)NCCN1CCOCC1
### Response:
Cn1cc(NCCN2CCOCC2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCc1c(C(=O)NNC(=O)Cc2ccncc2)[nH]c(C)c1C(C)=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@@H](NC(=O)N1CC[NH+]2CCCC[C@H]2C1)C(=O)[O-]
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C[C@@H]1CCCO1)C(=O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1)Cl)[C@H]1C(C(C)=O)=C(C[C@](C)(O)[C@@H]1C(C)=O)Nc1ccc(OC)cc1
### Response:
COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(CCc1cccc([N+](=O)[O-])c1)Nc1ccc2c(c1)OCCO2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(n(c(SC[C@@H]2OCCC2)nn1)C)C1CC[NH+](CC1)Cc1cc(OC)c2c(c1)OCO2
### Response:
COc1cc(C[NH+]2CCC(c3nnc(SC[C@H]4CCCO4)n3C)CC2)cc2c1OCO2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(S(=O)(=O)c2c(C)cc(C)n(CC(=O)Nc3cccc4ccccc34)c2=O)cc1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(Nc2ccccc2C(=O)NC2=NCCS2)c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c(N)[n+](CC)c2ccccc21
Fragment 2: [3*]OCC[8*]
### Response:
CC[n+]1c(N)n(CCOc2ccc(Cl)cc2Cl)c2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)NCc2ccc([S@@](C)=O)cc2)c(OC)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-n2c(SCC(=O)NC(=O)NC3CCCC3)nnc2-c2ccccc2)cc1C
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(CN2CCN(C(=O)c3cccs3)CC2)c(=S)n1C1CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(Nc1cc(Cl)cc(Cl)c1)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H]([NH+]2CCN(CC2)c2ccc(cc2)C(C)=O)CCC[C@H]1C
### Response:
CC(=O)c1ccc(N2CC[NH+]([C@H]3CCC[C@@H](C)C3)CC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCN[C@@]1(C(=O)[O-])CC[C@@H]([NH+]2CCC(C)(CC)CC2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)c(OC)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(NS(=O)(=O)c2ccc(C(=O)N3CCN(c4ccccc4Cl)CC3)cc2)c1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)C(=O)COc1ccc(C)cn1
### Response:
5 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(c(S(=O)(=O)N2CCCC2)c1)Cl)C(=O)NCC(Nc1cccc(c1C)Cl)=O
### Response:
Cc1c(Cl)cccc1NC(=O)CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(C1CCN(C(=O)c2cn(Cc3ccccc3)nc2-c2ccccc2)CC1)S(C)(=O)=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CC[NH+](C(C)C)C3)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(OCC(=O)N1CCCC1)C1CCN(c2ccc(Cl)cn2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccncc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O[C@@H]1C[C@H](CNCc2cnn(-c3ccccc3)c2)[NH+](Cc2ccccc2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)Cn2c(-c3ccc(F)cc3)nc(C)cc2=O)cc1OC
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccc(Cl)cc1)NC[C@](O)(c1ccccc1)C(F)(F)F
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCc1cc(NC(=O)CCC(F)(F)F)n(C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCNC(=O)NC(=O)CN1C[C@H](CC)Oc2ccccc21
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[C@@](O)(c1ccccc1)[C@H](C)C#N
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1csc(NC[C@@H]2CCCO2)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@H](O)c1ccccc1[16*]
Fragment 2: [15*][C@@]1(C#N)CC[C@@H](C)C1
### Response:
C[C@@H]1CC[C@](C#N)([C@H](O)c2ccccc2OC(F)(F)F)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccco1
Fragment 2: [1*]C(=O)[C@@H]1CCC[NH+]1[5*]
### Response:
CCN(CC)C(=O)[C@@H]1CCC[NH+]1Cc1ccco1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C)c1ccc(/C=C2\CCC(C3=CCCC3)=C2N2CCOCC2)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)c1ccc(-c2ccc(Cl)cc2)s1)C1CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [14*]c1csc(C)n1
### Response:
Cc1nc(-c2ccc(NCc3cc(C#N)cs3)cc2)cs1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(=O)N1CCN(C(=O)c2cccc(N3C(=O)C(C)(C)CS3(=O)=O)c2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+]([5*])CC1
Fragment 2: [15*]C1CCC([15*])CC1
### Response:
CCCC1CCC([NH+]2CCN(Cc3[nH+]ccn3C)CC2)CC1 |
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