task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NCCNC(=O)C2C[C@@H](C)O[C@H](C2)C)n[nH+]c(C)cc1
### Response:
Cc1ccc(NCCNC(=O)C2C[C@@H](C)O[C@@H](C)C2)n[nH+]1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1c(C)nn(C(=O)COc2cccc(C)c2C)c1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccn(C)c1
Fragment 2: [4*]Cc1cccc([16*])c1
### Response:
Cn1ccc(C[NH+](C)Cc2cccc(OC(F)(F)F)c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC(CCC1C[NH3+])C[NH+]1C[C@@H](C)CCC1
### Response:
C[C@H]1CCC[NH+](CC2CCC(C[NH3+])CC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[O-]C(COc1c(I)cc(cc1OC)C#N)=O
### Response:
COc1cc(C#N)cc(I)c1OCC(=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccc(c(n1CC)=O)-c1nc(on1)CCC(N[C@@H](C)c1ccc(Cl)cc1)=O
### Response:
CCn1c(C)ccc(-c2noc(CCC(=O)N[C@@H](C)c3ccc(Cl)cc3)n2)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1c(c(NCCC(C)C)ncn1)N)c1cccc(c1C)C
### Response:
Cc1cccc(Nc2ncnc(NCCC(C)C)c2N)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cn1c(=O)oc2ccccc21)NCc1cn(Cc2ccccc2)nc1-c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc2c([nH]c1=O)CCCC2
Fragment 2: [5*]NCc1ccc2c(c1)OCCCO2
### Response:
O=C(NCc1ccc2c(c1)OCCCO2)c1cc2c([nH]c1=O)CCCC2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(C)c(Br)c1)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
### Response:
Cc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)cc1Br |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCN(C(=O)OC(C)(C)C)[C@@H]1CNC(=O)[C@@H]1COc2c(O1)cccc2
### Response:
CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]1COc2ccccc2O1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1c2cc(Br)c(cc2OC1)[C@H]([NH3+])C([O-])=O
### Response:
[NH3+][C@H](C(=O)[O-])c1cc2c(cc1Br)OCO2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3C=CCC[C@H]31)C(=O)C(=O)N2c1ccccc1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([C@H](CO)[C@H]2CCS(=O)(=O)C2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1cc2ccccc2c(=O)n1N
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc(C(=O)CNC(=O)c2cc(Cl)ccc2O)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccs1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=S)NC(C)C)cc1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN[5*]
Fragment 2: [1*]C(=O)c1ccc(C)c(C)c1
### Response:
Cc1ccc(C(=O)NCC(=O)NCc2ccccc2F)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc([16*])cc1
Fragment 2: [1*]C(=O)CC
### Response:
CCC(=O)N1CCc2cc(-c3ccc(C(=O)N4CCN(c5cccc(OC)c5)CC4)cc3)ccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2nc(S[C@H](C)C(=O)NC3CCC(C)CC3)n(C)c(=O)c2c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1C)C(=O)N1Cc2c(CC1)nc(NC(=O)c1noc(C)c1)s2
### Response:
Cc1ccc(C(=O)N2CCc3nc(NC(=O)c4cc(C)on4)sc3C2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]([NH2+][C@H](C)c1cc(F)cc(F)c1)c1cc(F)ccc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1nc(C)c2nc([C@@H](C)Cl)n(-c3ccn(C)n3)c21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)c1cccc(CNC(=O)Nc2cccc(-c3nccs3)c2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1c(C)nn(C)c1C
Fragment 2: [6*]C(=O)C1=C([O-])C(=O)N(C)[C@@H]1[13*]
### Response:
CCOc1cccc([C@@H]2C(C(=O)c3c(C)nn(C)c3C)=C([O-])C(=O)N2C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CO[C@@H](c1nc(on1)[C@@H]([NH3+])CCS(=O)(=O)C)C
### Response:
CO[C@H](C)c1noc([C@@H]([NH3+])CCS(C)(=O)=O)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cc(C)ccc1C[4*]
Fragment 2: [3*]Oc1cc(C)ccc1CN[5*]
### Response:
COCCCOc1cc(C)ccc1CNC(=O)N1CCCC1(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(OC)n1
Fragment 2: [15*][C@@H]1CC[C@H]([NH3+])C1
### Response:
COc1cccc(O[C@@H]2CC[C@H]([NH3+])C2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(F)c2cccnc12
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC[C@H]1CC
Fragment 2: [1*]C(=O)NCC[4*]
### Response:
CC[C@@H]1CCCC[NH+]1CCNC(=O)N[C@@H]1CCC[C@H]([S@@](=O)CC)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]SC[C@@H]1CCCO1
Fragment 2: [4*]C[C@@H]1CCCO1
### Response:
FC(F)(F)c1cccc(-c2noc(CSC[C@@H]3CCCO3)n2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCc2ccccc21
Fragment 2: [1*]C(=O)N1CCN([5*])CC1
### Response:
O=C(N[C@H]1CCc2ccccc21)N1CCN(C(=O)c2ccccc2O)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)Cc1ccccc1O)c1cccc(NC(=O)c2ccccc2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)C(=O)Nc1cccc(OCC(=O)Nc2ccccc2-c2ccccc2)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](NC(=O)CCCN1C(=O)/C(=C/c2c3ccccc3cc3ccccc23)SC1=S)C(=O)[O-]
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CC1(O)CCCCC1)NCc1ccc(-c2cccnc2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(nc(n(c1C)CCC(N1[C@H]2c3cnc4n(nc(c4)C)c3C[C@@H]1CC2)=O)=O)C
### Response:
Cc1cc(C)n(CCC(=O)N2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)c(=O)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C12CC3CC(CC(C3)C1)C2
Fragment 2: [5*]NCc1cc(C)[nH]n1
### Response:
Cc1cc(CNC(=O)c2cnc(C34CC5CC(CC(C5)C3)C4)[nH]c2=O)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
OC[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+](C1CC1)(CC(Nc1ccc(F)cc1)=O)[C@H](C1CC1)C
### Response:
C[C@@H](C1CC1)[NH+](CC(=O)Nc1ccc(F)cc1)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)cc1OC
Fragment 2: [6*]C(=O)N=c1[nH]c2ccccc2[nH]1
### Response:
COc1ccc(N2C[C@H](C(=O)N=c3[nH]c4ccccc4[nH]3)CC2=O)c(OC)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(Cc1ccccn1)C(=O)N[C@H]1CCC[C@H]1c1ccc(F)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NC2CC[NH+](Cc3nc(-c4ccccc4)cs3)CC2)s1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCOC(=O)[C@H](NC(C)=O)[C@H](O)c1ccccc1[N+](=O)[O-]
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC([NH3+])C1
Fragment 2: [16*]c1ccccc1F
### Response:
[NH3+]C1CC(c2ccccc2F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1cc(N2CCC[C@H](Nc3nccc(OCc4ccccc4)n3)C2)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CS(=O)(=O)Cc1noc(C2CC2)n1)Nc1ccc(F)c(F)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]1N=NNN1
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
Clc1ccc(-c2ccc(CN[C@@H]3N=NNN3)o2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CNC(=O)Nc2ccn(C)n2)c(N(C)C)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(Cl)c1CNC(=O)C1CC[NH+](CC1)Cc1nc(oc1C)-c1ccc(Cl)cc1
### Response:
Cc1oc(-c2ccc(Cl)cc2)nc1C[NH+]1CCC(C(=O)NCc2ccccc2Cl)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](C(=O)N1C[C@@H](C)C[C@@H](C1)C)NC(=O)c1ccccc1)CSC
### Response:
CSCC[C@@H](NC(=O)c1ccccc1)C(=O)N1C[C@@H](C)C[C@H](C)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCc1c(C[NH2+]C)cnn1-c1cccc(Br)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCC[C@@](C(=O)c2ccc(F)c(F)c2F)([NH+](C)C)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(COc1c(Br)cc(cc1Cl)Cl)NNC(=O)c1ccc(cc1)[N+](=O)[O-]
### Response:
O=C(COc1c(Cl)cc(Cl)cc1Br)NNC(=O)c1ccc([N+](=O)[O-])cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(OC(=O)Cn2ncc3ccccc3c2=O)ccc1Cl
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC[NH2+][C@@H](CC)c1nnc(-c2sccc2CC)o1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)NCc3cccnc3)C2)CC1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC[C@H](O)C[NH+]1CCC(NCc2ccc(F)cc2)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCc1cc(NC(=O)N[C@H](CC)c2cccc([N+](=O)[O-])c2)n(C)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])c1ccc(Br)c2ccccc12
Fragment 2: [15*][C@H]1CCOC1
### Response:
CC[NH2+][C@@H](c1ccc(Br)c2ccccc12)[C@H]1CCOC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)c(c(-c2nc(N)nc(-c3ccc(cc3)-c3ccccc3)c2)cc1)OC
### Response:
COc1cccc(-c2cc(-c3ccc(-c4ccccc4)cc3)nc(N)n2)c1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1S(N)(=O)=O
Fragment 2: [12*]S(=O)(=O)c1ccccc1Br
### Response:
NS(=O)(=O)c1ccccc1[N-]S(=O)(=O)c1ccccc1Br |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c[nH+]cc1[14*]
Fragment 2: [8*][C@H](O)C[C@H](C)CC
### Response:
CC[C@@H](C)C[C@@H](O)c1c[nH+]cn1C(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)NCc1ccc(C(=O)N2CCCC[C@H]([NH+]3CCCC3)C2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(C)(C)c1ccc2oc([C@H]3CCCCC[C@@H]3[NH3+])nc2c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nn([9*])c(=O)n([9*])c1=O
Fragment 2: [5*]N(CC)CC
### Response:
CCN(CC)C(=O)c1nn(-c2ccc(OC)cc2)c(=O)n(Cc2cccc(F)c2)c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Fc1ccc(-c2ccc(C[NH2+]CC[C@H]3CCCO3)o2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@H]1C[NH+]2CCC[C@@H]2CN1c1ccc(F)cc1CCl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
C/C=C(/C)C(=O)N1CCN(c2[nH+]ncc3ccccc23)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@](C)(OCCN1Cc1c(-n2nccc2)cccc1)c1cn(nc1)C
### Response:
Cn1cc([C@]2(C)CN(Cc3ccccc3-n3cccn3)CCO2)cn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNc1cc([C@H]2CCCN(Cc3cccc(OC)c3OC)C2)nc(-c2ccncc2)n1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H]1CN(C(=O)N[C@@H](C)c2ccc(Cl)s2)C[C@@H](C)O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H](C)c1ccco1
Fragment 2: [14*]c1ccco1
### Response:
COc1cccc(-c2noc([C@@H](C)NC(=O)N(C)[C@H](C)c3ccco3)n2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN1CC[NH+]([C@@H]2CCC[C@@](NC)(C(N)=O)C2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)c(C(=O)CCC(=O)N2CCN(Cc3cccnc3)CC2)c1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH+](C(CO)CO)C[C@H](NC(=O)c2cscc2)[C@H]1C1CC1
### Response:
O=C(N[C@H]1C[NH+](C(CO)CO)C[C@@H]1C1CC1)c1ccsc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(C[C@@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)C[C@H](C)O1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C[C@@H]1CCC[NH+]1CC(N)=O)C(=O)OC(C)(C)C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC[C@@H](C(=O)N1CCC[C@@H](O)C1)c1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1C(=O)c2ccc(C(=O)OCc3ccccc3)cc2C1=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCOC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)N[C@H](C(=O)Nc1ccnc(-c2ccccc2)n1)C(C)C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCCNC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC[7*]
Fragment 2: [4*]CCC
### Response:
CCC[NH2+]CC/C=C(/C)C1CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)S(=O)(=O)c1cccc(NC(=O)CN2C(=O)N[C@@]3(CCOc4ccccc43)C2=O)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1CC[NH+](C)C[C@H]1c1nc2c(c(=O)[nH]1)CCCN2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[C@@H]1CN(CC(=O)N(C)Cc2cccs2)CC[NH+]1C[C@@H](C)O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccoc1C(=O)N[C@@H]1CCS(=O)(=O)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H](CNC(=O)NCCc1cnn(C)c1)N1CCOCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1/C(=N/C(=O)CCC)S[C@@H]2CS(=O)(=O)C[C@@H]21
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]1[C@H](O)C(C)(C)OC1(C)C
Fragment 2: [5*][NH+](C)C
### Response:
C[NH+](C)C1CCN(C[C@@H]2[C@H](O)C(C)(C)OC2(C)C)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(S(=O)c2ccc(OC)cc2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(NC(=O)NCc2ncoc2C)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCC[NH2+][C@H]1C
Fragment 2: [5*]N1CCOCC1
### Response:
C[C@@H]1[NH2+]CCC[C@H]1C(=O)N[C@@H](C)CN1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
c1ccc(N[C@@H]2CCN(Cc3ccn[nH]3)C2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCC(=O)OCc1ccco1
### Response:
5 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc2c3c(ccc(C)c3)[nH]c2c(=O)n1CCC(=O)Nc1cc(c(OC)cc1)Cl
### Response:
COc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](CCCO)NC(=O)N(C)[C@@H]1CCN(c2ccccc2Cl)C1=O
### Response:
1 |
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