task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC(O[3*])CC1
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
CC(C)(CNC(=O)N1CCC(OC2CCCC2)CC1)c1ccncc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)NS(=O)(=O)c1cc(C)c(Cl)cc1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc(Cl)s1
Fragment 2: [6*]C(=O)C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21
### Response:
O=C(C[C@@]1(O)C(=O)N(C[NH+]2CCOCC2)c2ccccc21)c1ccc(Cl)s1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
C/C=C1/C[NH+]2CC[C@]34c5ccccc5N[C@H]3[C@@H](CO)[C@H]1C[C@H]24
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCCCC1
Fragment 2: [14*]c1cccc[n+]1C(=O)[C@H](C)OC
### Response:
CO[C@@H](C)C(=O)[n+]1ccccc1NC1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc(Br)s1
Fragment 2: [14*]c1ccco1
### Response:
O=C(NCc1ccc(Br)s1)N[C@@H](CO)c1ccco1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
[NH3+]Cc1ccccc1-n1nc(C(F)(F)F)c2c1CCC2
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+]1CCN(CCc2nc(-c3ccc(C)cc3)no2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cccc(N2N=C(C(=O)NCc3ccco3)CCC2=O)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(Cl)cc(c1)[N+]([O-])=O)-n1c2c(nn1)cccc2
### Response:
O=[N+]([O-])c1ccc(-n2nnc3ccccc32)c(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cs1)C[C@H]([C@H]1CSCCO1)[NH2+]C
### Response:
C[NH2+][C@H](Cc1ccsc1)[C@H]1CSCCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CS(C)(=O)=O
Fragment 2: [15*]C1([15*])CC1
### Response:
CS(=O)(=O)CC1(CC(=O)OCc2ccc3[nH]nnc3c2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc([C@@H](NC(CN2C(c3ccccc3N3[C@]2(C)CCC3=O)=O)=O)CC)cc1)C
### Response:
CC[C@H](NC(=O)CN1C(=O)c2ccccc2N2C(=O)CC[C@]12C)c1ccc(C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CN(C(=O)N[C@@H](C)c2ccc(Cl)s2)C[C@@H](C)O1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c([C@@H](C)[NH2+]CCn2c(=O)[nH]c3ccccc32)cnn1-c1ccccn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC1(C)C[C@@H](NC[C@@H]2CCCN(c3ncccn3)C2)C[NH+]1Cc1ccccc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCCC[8*]
Fragment 2: [9*]n1cc[nH+]c1
### Response:
Cc1ccc(F)cc1NC(=O)C(=O)NCCCn1cc[nH+]c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [5*]NCC
### Response:
CCNC(=O)Cc1c(C)nc2ccccc2c1-c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CCC(C#N)([C@@H](O)c2cn3ccccc3n2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC1=[NH+]C[C@H](c2cccc(F)c2)N1Cc1cccs1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CN(C(=O)N(C)CCc2cccs2)C[C@H]1C(=O)[O-]
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N)N/N=C/c1c(c(F)c(c(c1F)F)F)F
### Response:
NC(=O)N/N=C/c1c(F)c(F)c(F)c(F)c1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[4*]
Fragment 2: [3*]Oc1ccc(F)cc1
### Response:
N#C[C@@H]1CNCCN1CCOc1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2C(=O)/C(=C/c3ccc(c(c3)OC)OC)Oc2c(c1[O-])C[NH+](C)Cc1ccccc1
### Response:
COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](C)Cc3ccccc3)C2=O)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)C(=S)SCC(N)=O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [4*]Cc1cccc(F)c1
### Response:
O=C(N/N=C\c1ccc(OCc2cccc(F)c2)cc1)c1cccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)[C@H](O)C[8*]
Fragment 2: [16*]c1ccccc1
### Response:
C[C@H](NC(=O)NCc1ncn(C)n1)[C@H](O)Cc1ccccc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(CC(F)F)C(=O)CCc1ccc(F)cc1F
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(CNC(=O)Nc1cccc(OCC(F)(F)F)c1)NC1CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)[C@@H](C)N(C(=O)N[C@@H](C)c1ccc(N2CCCC2=O)cc1)C1CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1C[C@@H](NC(=O)[C@@H]2Cc3cc(F)ccc3O2)CN1c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)[C@H]1CCCC[C@@H]1C
Fragment 2: [1*]C(=O)C[4*]
### Response:
C[C@H]1CCCC[C@@H]1N(C)C(=O)CSc1nncs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(C)n(-c2ccc(C(=O)N(C3CCCC3)C3CC3)cc2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1ccc(C[C@H](O)Cc2ccccc2)nc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)[C@@]1(C(C)C)O[C@]1(C)c1ccc(F)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc2noc(-c3ccccc3)c2cc1Cl
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC1=NN2C(=N)/C(=C/c3ccc(OCCOc4c(C)cccc4C)cc3)C(=O)N=C2S1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)OCCS(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC1CC[NH+]([C@H](CNC(=O)COc2ccc(Br)cc2)c2cccs2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccnc(Nc2ccc(CC)cc2)c1N
### Response:
CCc1ccc(Nc2ncccc2N)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CCc1ccccn1)c1nc[nH+]c2nc(N)ccc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1csc(=O)n1CCSc1nnc(-c2ccc(F)cc2)n1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CC(NCC)=O)CCN1[C@H](C(N1CCc2ccccc21)=O)C
### Response:
CCNC(=O)CN1CCN([C@@H](C)C(=O)N2CCc3ccccc32)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCSc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1OC
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(N)cc(ccc1C(=O)N[C@H](C)CCC(C)C)C
### Response:
Cc1ccc(C(=O)N[C@H](C)CCC(C)C)c(N)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(-c2nc(C)c([C@@H](C)[NH2+][C@@H]3CCOC3)s2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Fc1ccc(C=NNC(=S)N/N=C/c2ccc(F)cc2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)[C@H]2CS[C@]3(C)CCC(=O)N23)cc1[N+](=O)[O-]
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCC[C@@H](N(C)C(=O)CNC(=O)c2cccc(Cl)c2)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([14*])n[nH]1
Fragment 2: [8*]CCCC
### Response:
CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](C)CCC[C@@H]1c1nc(-c2oc(C[NH3+])cc2)on1
### Response:
C[C@@H]1CCC[C@H](c2noc(-c3ccc(C[NH3+])o3)n2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc([C@@H](CNC(=O)[C@@H]2CCCN(c3ncccn3)C2)[NH+](C)C)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC2(CC1)OCCO2
Fragment 2: [1*]C(=O)c1cc2c(=O)[nH]c3ccccc3c2s1
### Response:
O=C(c1cc2c(=O)[nH]c3ccccc3c2s1)N1CCC2(CC1)OCCO2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc2c(Br)cccc2[nH]1
Fragment 2: [5*]N1CCN([10*])C(=O)C1
### Response:
COCCN1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1=O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CNC(=O)Nc1ccc(NC(=O)[C@H](C)Cc2c(C)n[nH]c2C)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ncnc(NN(C)C)c1N
Fragment 2: [4*]Cc1cccnc1
### Response:
CN(C)Nc1ncnc(NCc2cccnc2)c1N |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1Cl)C(c1ccccc1)c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](c1ccc(Cl)cc1)[NH+](Cn1nc(-c2ccccc2F)ccc1=O)C1CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc(OCC(=O)Nc2cccc(N3CCCn4c(nc5ccccc54)C3)c2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)c1ccc([C@]2(C[NH2+]CC)CCC[C@@H]2C)cc1
### Response:
CC[NH2+]C[C@@]1(c2ccc(OC)cc2)CCC[C@@H]1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Fc1ccccc1C1(C[C@H]2CCCO2)C[NH2+]C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [3*]Oc1ccccc1N[5*]
### Response:
COc1cc(C(=O)Nc2ccccc2Oc2ccccc2)on1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(OCC(=O)Nc2cc(F)ccc2C)nc(N2CCC[C@@H](C)C2)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)C(C)(C)[C@H]1CCC[NH+]([C@@H](C)C(=O)N[C@H](C)c2ccccc2C)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Cl)c(cc(cc1)Cl)OS(c1cc2[nH]c([nH]c2cc1)=O)(=O)=O
### Response:
O=c1[nH]c2ccc(S(=O)(=O)Oc3cc(Cl)ccc3Cl)cc2[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(F)c(NC(=O)NNc2ncccc2Cl)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Brc1cnc(NCc2cccc(Cn3ccnc3)c2)nc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CS(=O)(=O)CCCNc1cccc(-c2ccc3c(c2)CCO3)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Nc1nc(SCc2c(C(=O)[O-])sc3cccc(F)c23)n[nH]1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(Nc2cncc(-n3nc(C)cc3C)n2)ccc1NC(C)=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCN1C(N)=[NH+]CC12Cc1ccccc1C2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1cc(Cl)ccc1O
Fragment 2: [16*]c1ccc(C)cc1
### Response:
Cc1ccc(N2C(=N)S/C(=C\c3cc(Cl)ccc3O)C2=O)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)(C)NC(=O)NC(=O)Cn1ccnc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NC(=S)Nc1ccc(-c2ccc(CO)o2)cc1)c1ccc(Cl)cc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(OC)ccc1-c1n2c(nc1-c1ccc(cc1)OC)s/c(=C\c1occc1)c2=O
### Response:
COc1ccc(-c2nc3s/c(=C\c4ccco4)c(=O)n3c2-c2ccc(OC)cc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)c(-c2nc3nc(N(C)C)ccc3[nH]2)c(C)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1NC(=O)[C@H]1CC(=O)N(c2cccc(c2)Cl)C1)OCCC(=O)N
### Response:
NC(=O)CCOc1ccc(NC(=O)[C@H]2CC(=O)N(c3cccc(Cl)c3)C2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1noc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cscc1C[NH2+]Cc1ccc(Cl)c(N)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(CC([O-])=O)cc1NS(=O)(=O)c1cccc(Cl)c1
### Response:
O=C([O-])Cc1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(F)ccc(c1)N1CCN(CC1)c1n2ncnc2nc(c1)C
### Response:
Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1cc(C)cc(NC(=O)N2Cc3c(sc4c3CC[NH+](C)C4)-n3cccc3[C@H]2C)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)c1ccc(NS(=O)(=O)c2cc3[nH]c4c(c3cc2C)C(=O)CC(C)(C)C4)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(F)c([C@@](C)(CO)NCc2cccs2)cc1F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1ccc(C(=O)N2CCOC[C@H]2C[C@H](O)c2cccs2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C(=O)NC[C@H](C)N(C)c2ccccc2)c1C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC1(C)C(Cn2c(N)[nH+]c3ccc(F)cc32)C1(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]([NH2+][C@H]1C[C@@H](C)N(C2CC2)C1)[C@H](O)c1ccc(F)c(F)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ncccc1C#N
Fragment 2: [14*]c1ncccc1C#N
### Response:
N#Cc1cccnc1Oc1ccccc1NCc1cccc2ccccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(F)cc(CNC(=O)Cc2nc(-c3ccsc3)oc2C)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(N[C@H]1C=C[C@H](C(=O)[O-])C1)c1cc(F)c(Cl)cc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(=O)N1CCCN(C(=O)N[C@H](C)c2cccc(-n3ccnc3)c2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CNC(=O)CCc1ccc(C(C)C)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCC[C@@H]1CCC[NH2+]C1)N[C@H]1CCOC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCO[C@H]1C[C@@H]([O-])C12CC[NH+](Cc1cc[nH]c1)CC2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC)[C@@H](C)CNC(=O)N1C[C@@H](C)c2ccccc21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](Cc3ccccc3)S2)cc1
### Response:
1 |
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