task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O[C@H](CSc1nnnn1Cc1cccs1)c1c(F)cccc1F
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1SCC[C@@H]1[NH2+]CCc1c[nH]c2c1cccc2
### Response:
c1ccc2c(CC[NH2+][C@H]3CCSC3)c[nH]c2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(N(C)CCCC)c([N+]([O-])=O)c(Nc2c(nccc2)Cl)n1
### Response:
CCCCN(C)c1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [11*]Sc1nnc(C)s1
### Response:
Cc1nnc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@H]2c2ccco2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([16*])c[nH]c1=O
Fragment 2: [8*]C(F)(F)F
### Response:
CC(C)C[NH+]1CCC(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cncc(NC(=O)NCc2nc(-c3cccc(Cl)c3)no2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N[C@@H](C(=O)NCCc1nc(C(C)C)no1)C1CCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCc1ccccc1Nc1ncnc(Nc2ccc(Cl)cn2)c1N
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C(Cc2csc(-c3ccccn3)n2)=O)CC(C)([S@@](=O)CC1)C
### Response:
CC1(C)CN(C(=O)Cc2csc(-c3ccccn3)n2)CC[S@@]1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1cccc(c1)[C@@H]1[C@H](C(N[C@H](CC)COC)=O)C1
### Response:
CC[C@H](COC)NC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1N1[C@@]2(C)C[C@H](c3c(ccc(c3)Br)O2)NC1=O)C
### Response:
Cc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(Br)cc23)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(OCCNC(=O)CNC(=O)c2ccc(C)cc2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N([C@@H](C[C@H](C1)C)C)C(NCc1ncsc1)=O
### Response:
C[C@H]1CCN(C(=O)NCc2cscn2)[C@H](C)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(c1ncc(N)cc1Br)C1CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([8*])O
Fragment 2: [4*]CC(C)C[4*]
### Response:
C[C@H](CNC(=O)NC[C@@H](O)c1cnn(C)c1)CN1CCOCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1cc(NC(=O)N[C@H](C)c2ccncc2)ccc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(CN(CCC#N)Cc2ccccn2)cc2c1OCO2
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1nccnc1N1CC[C@@H](NC(=O)c2nn(C)c3ccccc23)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [7*]CC(=O)NC
### Response:
CNC(=O)/C=C(\c1ccccc1)c1cccc2[nH]nc(OC)c12 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(Cc1noc2ccccc12)Nc1cccc(CN2CCOC2=O)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2[nH]c(=O)c(CNc3ccc(OC(C)C)cc3)cc2c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1cccc(C2=CCN(C(=O)c3ccc(C(=O)NC(C)C)cc3)CC2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(scc1C(=O)N)CN(C1CCOCC1)CC(=O)OC
### Response:
COC(=O)CN(Cc1cc(C(N)=O)cs1)C1CCOCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H]2CCCCC[NH+]2Cc2nnnn2-c2ccccc2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [7*]C1C(=O)c2ccccc2C1=O
### Response:
C#CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OCC |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1c2cc(ccc2OC1)N1C(=S)S/C(C1=O)=C/c1cccn1C
### Response:
Cn1cccc1/C=C1/SC(=S)N(c2ccc3c(c2)OCO3)C1=O |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)N(CC1CCN(C(=O)OCc2ccccc2)CC1)C(=O)[C@H](C)[NH3+]
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+]1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)NC(C)C)c2)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[C@H](Oc1cccc(N)c1)C(=O)c1cc(C)c(C)cc1C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(C)n(C[C@@H]2CCC[NH+]2Cc2nc(C3CC3)no2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C1CCC[C@H]1CCOc1cncc(Cl)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)C(=O)C[NH+](C)CCc1ccc2c(c1)CCO2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CN(C)c2ccccc2O1
Fragment 2: [5*]N1CCc2ccc(OC)cc2CC1
### Response:
COc1ccc2c(c1)CCN(C(=O)[C@H]1CN(C)c3ccccc3O1)CC2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)C1CCN(C(=O)[C@H](C)N(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [4*]C[C@@H]1CCC[C@@H]1O
### Response:
CCOc1cc(C[NH+](C)C[C@@H]2CCC[C@@H]2O)ccc1OC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](OC(=O)c1cccc(-c2ccoc2)c1)[C@H]1CCOC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)(CN(C(=O)[C@@H]1COCC1)c1ccccc1)F
### Response:
O=C([C@H]1CCOC1)N(CC(F)(F)F)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1ccc(O)c([C@H](C)[NH2+][C@@H](C)CC(C)C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CCOc1ccccc1)CN1CCOC1=S
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(CCNS(=O)(=O)NCc2ccccc2)c(C)c1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(c(NC(c2ccc(OC)cc2)=O)cc1)C(OC)=O)N1CCOCC1
### Response:
COC(=O)c1cc(N2CCOCC2)ccc1NC(=O)c1ccc(OC)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(C[C@@H]1CCCO1)NCCCO
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN1CCN(S(=O)(=O)c2cc(-c3csc(C)n3)ccc2C)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cn(C)nc1[14*]
Fragment 2: [16*]c1ccccc1
### Response:
Cn1cc(C(=O)N2CCc3ccc(F)cc32)c(-c2ccccc2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(CN(C)C(=O)C(=O)Nc2cccc3cccnc23)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1cccs1)N1CCOCC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(C)=O
Fragment 2: [1*]C(=O)CN[5*]
### Response:
CC(=O)c1c(C)[nH]c(C(=O)NCC(=O)N2CCCC2)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H]1CCCN(C(=O)c2c(F)ccc(N)c2F)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@H]2[C@H]3CCC[NH+]3[C@@]3(C(=O)Nc4ccc(F)cc43)[C@@H]2C1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
C[C@@H]1Oc2ccccc2N(CCC(=O)Oc2ccccc2)C1=O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@H]([15*])C1
Fragment 2: [3*]O[C@H]1CC[NH+]([5*])C1
### Response:
CC(C)CCO[C@H]1CC[NH+]([C@@H](C)C(=O)Nc2cccc(F)c2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(N(C(Nc2c(ccc(-c3ocnn3)c2)C)=O)CCNC1=O)C(C)C
### Response:
Cc1ccc(-c2nnco2)cc1NC(=O)N1CCNC(=O)[C@@H]1C(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1oc(CO)cc(=O)c1[O-]
Fragment 2: [3*]OCC
### Response:
CCOC(=O)C1CC[NH+](Cc2oc(CO)cc(=O)c2[O-])CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(N[5*])cc1
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3C2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](C)(S([N-]c1ccc[nH+]c1C)(=O)=O)C([O-])=O
### Response:
Cc1[nH+]cccc1[N-]S(=O)(=O)[C@@H](C)C(=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)c(NCCC(=O)NC2CCCCC2)nc2ccccc2n1
### Response:
Cc1nc2ccccc2nc1NCCC(=O)NC1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CCNS(=O)(=O)C)N1c2c(cc(cc2F)C)CCC1
### Response:
Cc1cc(F)c2c(c1)CCCN2CCCNS(C)(=O)=O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C([O-])c1cc(C2CC2)nc2c(-c3ccc(Cl)cc3)cnn12
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(Cc1cccs1)C(=O)N[C@H](C)c1ccc(Cl)s1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([nH]c2ccsc12)C(N1CC[C@@H]([NH3+])[C@H](C1)OC)=O
### Response:
CO[C@H]1CN(C(=O)c2cc3sccc3[nH]2)CC[C@H]1[NH3+] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2c(c1)CCN2C(=O)Cc1csc(NC(=O)C(C)(C)C)n1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*]N1CCC2(CC1)NC(=O)NC2=O
### Response:
CC(C)(C)[C@@H]1CCc2sc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)cc2C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c(C)cc(C2=NN/C(=N\c3ccc(F)cc3)SC2)c1C
Fragment 2: [8*]CCCOC
### Response:
COCCCn1c(C)cc(C2=NN/C(=N\c3ccc(F)cc3)SC2)c1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc([C@H](CO)NC(=O)c2cn(Cc3ccccc3)nn2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
C[C@@H]1C[NH+](CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)S1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O[C@@]1(C[NH2+]C2CCN(C3CCCCC3)CC2)CCOC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=[N+]([O-])/C=C/c1cccs1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cc(CC(=O)NCc2cc(F)c(F)cc2F)cs1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOCCN(C)C(=O)C1(CC)CCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(ccc(n1)-n1ncc(C(=O)NC2CCC(CC2)CCCC)c1C)[O-]
### Response:
CCCCC1CCC(NC(=O)c2cnn(-c3ccc([O-])nn3)c2C)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CSCc1ccc(NC(=O)N2CCN(c3nccs3)CC2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)c1ccc(S(=O)(=O)c2cnc(N3CC[NH+](C4CCCCC4)CC3)nc2N)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CSc1ccc2nc(NC(=O)CCSc3ccc(C)cc3)sc2c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([N+](=O)[O-])cc(Cl)c(C(=O)OCC(c2cc(n(c2C)-c2cc3OCOc3cc2)C)=O)cc1
### Response:
Cc1cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])cc2Cl)c(C)n1-c1ccc2c(c1)OCO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccccc1nc(n2C)C[C@H]1[C@@H](CCCCC1)[NH3+]
### Response:
Cn1c(C[C@@H]2CCCCC[C@H]2[NH3+])nc2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C)c(O)c1
Fragment 2: [1*]C(=O)C[8*]
### Response:
Cc1ccc(CC(=O)Nc2ccc(N3CC[NH+](C)CC3)c(C)c2)cc1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)/C([O-])=N/S(=O)(=O)c1cccs1
Fragment 2: [3*]O[C@@H](C)/C([O-])=N/S(=O)(=O)c1cccs1
### Response:
Cc1cc(O[C@@H](C)/C([O-])=N/S(=O)(=O)c2cccs2)ccc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(OC)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)[C@H](NC(=O)CCOC)C(=O)[O-]
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(c1ccc(=O)n(-c2ccccc2)n1)N1CCC(Cn2cccn2)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(c2ccc(F)cc2)CCN(C1)C([C@H]1CCCN1S(c1cccc2c1nccc2)(=O)=O)=O
### Response:
O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCN(c2ccc(F)cc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(CCc1nncn1-c1ccccc1)Nc1cccnc1Cl
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@]1(C)C[C@@H](NS(=O)(=O)c2ccccc2[N+](=O)[O-])C1(C)C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Brc1c(CC)nc(-c2c(C)csc2)nc1NC
### Response:
CCc1nc(-c2cscc2C)nc(NC)c1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[NH+]1C[C@H](N[C@@H](C)CO)[C@@H](C)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)c1cncc(N(CCC(=O)[O-])C(C)C)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cn(C)c2ccc(C(=O)N3CCN(S(=O)(=O)N4CCOCC4)CC3)cc12
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(NC(=O)CN(C)C(=O)Cn2nnc(-c3ccc(F)c(C)c3)n2)no1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(F)c1
Fragment 2: [8*]C(C)(C)C
### Response:
COc1ccc(CCCC(=O)Nc2nnc(C(C)(C)C)s2)cc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [5*]Nc1ccc([14*])nc1
### Response:
CCCc1noc(CCC(=O)Nc2ccc(-n3ccnc3)nc2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(N(CN2Cc3c(C2=O)cc(F)cc3)CCNC1=O)CC
### Response:
CC[C@@H]1C(=O)NCCN1CN1Cc2ccc(F)cc2C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH+](C)CC[C@@H]1CCC[C@]1([NH2+]C)C(=O)[O-]
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(=O)c1ccc(Oc2ccc(C(=O)NCc3ccn(C)c3)cc2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCc1cn2ccsc2n1)Nc1cc(Cl)ccc1Cl
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCc2cc(NC(=O)c3coc(Br)c3)ccc21
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCC(=O)[C@H]([C@]2(O)C(=O)Nc3ccc(Br)cc32)C1
### Response:
1 |
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