task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nc([14*])no1
Fragment 2: [3*]OCc1nc([14*])no1
### Response:
Cc1ccc(-c2noc(COc3ccc(Cl)cc3)n2)s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](O)c1ccc(F)cc1OCc1nc(C(C)(C)C)cs1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)ccc1N1C[C@H](CC1=O)C(=O)OCc1onc(n1)C
### Response:
Cc1ccc(N2C[C@@H](C(=O)OCc3nc(C)no3)CC2=O)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1CNC(=O)c1ccn2cncc2c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nnc2c3c4c(sc3n3c(C)nnc3n12)C[NH+](C)C(C)(C)C4
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)Oc1ccc(C(=O)Nc2ccc(NC(=O)NC3CC3)cc2)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](O)[C@H](C)N1CCN(c2ccccc2Cl)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccnc([14*])n1
Fragment 2: [6*]C(N)=O
### Response:
NC(=O)C1CCN(c2nccc(N3CC[C@@H](O)C3)n2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(/C=C2\NC(=S)N(Cc3ccccc3Cl)C2=O)cc1O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCC[C@H]1C#N
Fragment 2: [16*]c1ccccc1Br
### Response:
N#C[C@@H]1CCC[C@H]1Sc1ccccc1Br |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)NCc1ccccc1N1CCOCC1)C(=O)C2
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC[NH+](CC)C[C@H]1CC[NH2+]C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)Cc2ccc(Cl)cc2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
FC(F)(F)c1cccc(-c2nnn(C/C=C/Cl)n2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])CC
Fragment 2: [4*][C@H]([8*])CC
### Response:
CC[C@H](NC(=O)N1CCN(C(=O)c2ccncc2)CC1)c1ccncc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c3nnc(SCC(Nc4ccc(cc4[N+]([O-])=O)OC)=O)n3cnc2sc2CCCCc12
### Response:
COc1ccc(NC(=O)CSc2nnc3c4c5c(sc4ncn23)CCCC5)c([N+](=O)[O-])c1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(Cn1ccc2ccc(Cl)cc21)NNC(=O)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc([C@]2(C)NC(=O)N(C2=O)Cc2ccc(cc2)C)cc1)OC
### Response:
COc1ccc([C@]2(C)NC(=O)N(Cc3ccc(C)cc3)C2=O)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
NC(=O)CN(C(=O)N[C@@H]1CCOC1)[C@@H]1CCC[NH2+]C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(F)ccc(NC(NC2CCCC2)=O)c(OCC(F)F)c1
### Response:
O=C(Nc1ccc(F)cc1OCC(F)F)NC1CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+](C)[C@H]1C[C@@H](O)CC1)C(C)(C)C
### Response:
C[NH+](CC(C)(C)C)[C@@H]1CC[C@H](O)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1cccc(CNC(=O)N[C@H](C)C(=O)NCc2ccco2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(C)=O)cc2ccc1CCc1ccc(CC2)cc1
### Response:
CC(=O)Nc1cc2ccc1CCc1ccc(cc1)CC2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1[C@@H]1C[C@H]1C(=O)N1CCn2c(nnc2-c2ccccc2)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC)([C@@H]1CC[C@H]([C@@H](C1)[NH+]1[C@@H](C)CCCC1)C[NH3+])(C)C
### Response:
CCC(C)(C)[C@@H]1CC[C@@H](C[NH3+])[C@H]([NH+]2CCCC[C@@H]2C)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)(C[NH+]1CCC(Nc2ccccc2)CC1)S(C)(=O)=O
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C[C@@H]([NH2+]1)C)Cc1ccnc(Br)c1
### Response:
C[C@H]1CN(Cc2ccnc(Br)c2)CC[NH2+]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C)C(=O)C[C@H](CNC(CCc2nc3c(cccc3)[nH]2)=O)N(C)C1=O
### Response:
CN1C(=O)C[C@H](CNC(=O)CCc2nc3ccccc3[nH]2)N(C)C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1nccn1Cc1ccccc1)C(=O)c1ccc(C(N)=O)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@H]1CCCC[NH+]1Cc1cc2ccc(C)cc2[nH]c1=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cn1ncnc1CCNC(=O)CSc1cccc2cccc(Cl)c12
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H]1CC[C@@H]([NH2+][C@@H]2CCCCC2(C)C)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(=O)C1([15*])CC1
### Response:
COc1ccc(CNC(=O)C2(c3cc(-c4cccs4)on3)CC2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CSc1nnc(C(c2ccccc2)c2ccccc2)o1)Nc1ccc(F)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@H]1C[C@H](O)CN1C(=O)/C=C/c1c(F)cccc1Cl
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1CC[NH+](Cc2nc(=O)c3ccccc3[nH]2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H](Cn1ccnc1)[NH2+]Cc1cc(F)cc(Br)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CO[C@H](CNC(=O)C(=O)c1ccc(C)cc1)c1cccc(Cl)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1nccs1)c1noc2c1CCCC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC[NH+]1CC[C@H](NCc2cnc(OCC(C)C)c(Cl)c2)[C@H](C)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])CN(C(=O)[C@H]1CC[C@H]2CCCC[C@H]2[NH2+]1)C1CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc2ccccc2n1CCCNc1ccc(C#N)cc1[N+](=O)[O-]
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [12*]S(=O)(=O)c1ccsc1[14*]
### Response:
Cn1/c(=N/C(=O)c2sccc2S(=O)(=O)N2CCOCC2)sc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1cc(ccc1C)C(N([C@@H](Cc1nccc(c1)C)C)C)=O)(=O)C1CC1
### Response:
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2ccc(C)c(NC(=O)C3CC3)c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[NH+](C)C1(CCOCC1)CNS(c1sc(cc1)CC)(=O)=O
### Response:
CCc1ccc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H]1CCC[C@H](C)[NH+]1Cc1cccc(n1)N
### Response:
C[C@H]1CCC[C@H](C)[NH+]1Cc1cccc(N)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cncn1
Fragment 2: [5*]Nc1cccc([16*])c1C
### Response:
COc1ccccc1COc1cccc(NC(=O)[C@H](C)n2cncn2)c1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C=C)NC(=O)CN1CCN(CC1)c1nccn2c1nnc2
### Response:
C=CCNC(=O)CN1CCN(c2nccn3cnnc23)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCSCCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCN(Cc1ccc(O)cc1)c1ccc(N)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COC(=O)C[C@H](NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)C1CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CN(C)S(=O)(=O)c1cc(C(=O)NCC(C)(C)[NH+]2CCc3ccccc3C2)ccc1Cl
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)C1=NN=C(C(=O)NCc2cccnc2OC2CCCC2)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@](OC(=O)C1)(CC)CCCC
### Response:
CCCC[C@@]1(CC)CCC(=O)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN1CCN(C(=O)c2n[nH]c(C(C)C)n2)C[C@H]1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [5*]Nc1ccc([16*])cc1
### Response:
CCOc1ccc(NC(=O)c2cccc3c2N[C@H](c2ccccc2C)[C@H]2CC=C[C@H]32)cc1 |
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)CNC(=O)Cc2cccc3ccccc23)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CNC(=O)c1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-n2nnnc2-c2c[nH]c3cc(Cl)ccc23)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)C(=O)N1CCOc2ccc(NC(=O)/C=C/c3cccnc3)cc21
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [5*][NH+](C)CCCC
### Response:
CCCC[NH+](C)Cc1ccccc1N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN1CCN(c2ncc(C[NH2+]C(C)(C)C)s2)C(C)(C)C1=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc[nH]/c(=N\S(=O)(=O)c2ccc(-c3ncc(-c4ccccc4)o3)cc2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@]1(C)(C(Nc2c(C)snc2C)=O)Sc2c(N(C1=O)CC)cccc2
### Response:
CCN1C(=O)[C@](C)(C(=O)Nc2c(C)nsc2C)Sc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#Cc1nc(NC(=O)CC23CC4CC(CC(C4)C2)C3)[n-]c1C#N
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1=C(C(=O)N2CCCCC2)[C@H](c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCc1ccc(OCc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc2c(s1)CC[C@@H](C)C2
Fragment 2: [10*]N1C[C@H]([15*])CC1=O
### Response:
COc1cccc(N2C[C@H](C(=O)NNC(=O)c3cc4c(s3)CC[C@@H](C)C4)CC2=O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cncc(C(=O)Nc2c(/C(N)=N/O)cnn2C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)[C@H](N)[C@H]([NH+](C)CC(C)(C)C)CC2
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(C[NH+]2C[C@H]3CC[C@@H]2CN(C)C3)c(OC)c1OC
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [3*]Oc1ccc(Cl)c(CC)c1
### Response:
CCc1cc(OCCn2cc(C#N)cn2)ccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CC1CC1)C(=O)C1(NC(=O)NCc2ccccc2)CCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc2cccnc12
Fragment 2: [5*][NH+]1CCC[C@@H]([15*])C1
### Response:
O=C(CC[C@@H]1CCC[NH+](Cc2cccc3cccnc23)C1)N1CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)NNC(=S)Nc1ccccc1)c1c(Cl)cccc1Cl
### Response:
O=C(Cc1c(Cl)cccc1Cl)NNC(=S)Nc1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CCn1cccn1)[NH+]1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](OC(=O)C1CCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(Br)ccc1NC(=O)NCc1cnn(C)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(C(CCSCc2cc(C)on2)=O)CCN(c2ncccn2)C1
### Response:
Cc1cc(CSCCC(=O)N2CCN(c3ncccn3)CC2)no1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ncccc1C(=O)N1CCN(C[C@H](O)c2cccs2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccnc1NC(=O)[C@H]1CCCN(c2cnc3ccccc3n2)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C=CCOC(=O)C1=C(C)Nc2ncnn2[C@H]1c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cccc(N(C)C(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C)c2c1N[C@H](c1ccc(N(C)C)cc1)[C@@H]1CC=C[C@@H]21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccccc3)CN(C(=O)c3cccc(F)c3)C2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]C[C@H]1Cc2cc(-c3ccc(C(=O)N4CCCCC4)o3)cc(F)c2O1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CN(c2ccc([C@@H](C)O)c(O)c2)CC(C)(C)O1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1c([14*])[nH]c2cc(OC)ccc12
Fragment 2: [16*]c1ccc(OC)cc1
### Response:
COc1ccc(N2C(=O)/C(=C/c3c(C(=O)[O-])[nH]c4cc(OC)ccc34)SC2=S)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CO[C@@H]1CCC[C@@H]1n1c(N)[nH+]c2ccc(C)cc21
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(C)cc(O)c1C=O
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1nc2c(c(-c3ccc(S(C)(=O)=O)cc3)n1)CCCC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H](CS)CN1CCC[NH+](C)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=C(C)C[NH+](CC)CC(=O)N[C@H](C)C(=O)N1CCCCC1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1cc(S(=O)(=O)N(C)Cc2cccc(OC)c2)cn1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(NC(=O)c2cc(C(C)C)no2)c(O)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C([O-])[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)SC1=S
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnn(CC(=O)N2CCC[C@H]2c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](C)N3)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc([C@@H](C)NC(=O)c2cn(CC(N)=O)nn2)c1C
### Response:
2 |
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