task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(sc(C)c1C(OCC)=O)C1=C2C(=NC(=O)NC2=O)N=C1c1ccc(CC)cc1)[O-]
### Response:
CCOC(=O)c1c(C)sc(C2=C3C(=O)NC(=O)N=C3N=C2c2ccc(CC)cc2)c1[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(OC)c1)S(N(C[C@@H](O)C)c1ccccc1)(=O)=O
### Response:
COc1ccc(S(=O)(=O)N(C[C@H](C)O)c2ccccc2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@H](Nc1cc[nH+]cc1Cl)C(=O)N1CCOCC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(C)c(-c2nc(c(C#N)c(c2)-c2c(C)cc3c(OCO3)c2)N)cn1C
### Response:
Cc1cc2c(cc1-c1cc(-c3cn(C)nc3C)nc(N)c1C#N)OCO2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1NC1CCN([C@@H](C(=O)N(C)C)c2ccccc2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(N[5*])c1
Fragment 2: [1*]C(=O)[C@H]([8*])C
### Response:
CCc1ccc([C@H](C)C(=O)Nc2cccc(NC(=O)c3ccoc3)c2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@H](C)C[4*]
Fragment 2: [3*]O[C@H](C)CN[5*]
### Response:
COc1ccccc1O[C@H](C)CNC(=O)NC(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [8*]C(F)(F)F
### Response:
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1ccc(C(F)(F)F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(Nc1cn(nc1)CC(=O)Nc1ccc(cc1)OC)C1[C@@H]2CCCC[C@@H]21
### Response:
COc1ccc(NC(=O)Cn2cc(NC(=O)C3[C@H]4CCCC[C@@H]34)cn2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(C[NH2+]C[C@@H](c2ccco2)N(C)C)cc2c1OCCO2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)/C(C)=C\C
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
C/C=C(/C)C(=O)N1CCN(c2[nH+]ncc3ccccc23)CC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CN(C(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1cccnc1)[C@@H]1CCc2ccccc2C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCCCn1c(C)c(CC(=O)N2CCC(COC)CC2)c2c1CCCC2=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1nc(S(=O)(=O)NCCOc2ccc(Br)cc2)cn1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccsc1C(=O)N(C)CCN(C)C(=O)OC(C)(C)C
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[NH+](C)Cc1ccccc1CNC(=O)N(C)Cc1ccc(F)cc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc2c(cc1/C=C/C(=O)N1CCOC[C@H]1C1CC1)O[C@@H](C)C2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)ccc1[C@H]1[C@H]2[NH+]3CCC([C@H]2N(C2CC[NH+](C)CC2)C1)CC3
### Response:
Cc1ccc([C@@H]2CN(C3CC[NH+](C)CC3)[C@@H]3C4CC[NH+](CC4)[C@@H]32)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1csc(CN(C)C(=O)c2cc(C[NH+](C)Cc3ccccc3)on2)n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N)c(Nc2ccccc2F)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCn1c(S[C@@H](C)C#N)nc2cc(S(N)(=O)=O)ccc21
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)CCNC(=O)c1cccc(S(=O)(=O)N[C@@H]2CCCNC2=O)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N=C1SCC=C1c1nc2ccc(Br)cc2s1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Cc2c(cc(cc2)[C@H]2[NH2+]CCC2)O1
### Response:
c1cc2c(cc1[C@@H]1CCC[NH2+]1)OCC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
CSCc1ccc(C(=O)Nc2n[nH]c(-c3ccco3)n2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc(Br)s1
Fragment 2: [9*]n1cc([16*])cn1
### Response:
COCCn1cc(NC(=O)NCc2ccc(Br)s2)cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C1CCN(c2cc[nH+]cc2)CC1)NC([C@@H](CCC)C)=O
### Response:
CCC[C@@H](C)C(=O)NCC1CCN(c2cc[nH+]cc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC=C
Fragment 2: [5*]N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
### Response:
C=CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(ccc3OCCn(c(C(=O)NCCC4CCCCC=4)c2)c13)Cl
### Response:
O=C(NCCC1=CCCCC1)c1cc2c(Cl)ccc3c2n1CCO3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C=C)CC[C@H](C)[NH+]1CCN(CC1)c1ccc(C(N)=O)cc1
### Response:
C=CCCC[C@H](C)[NH+]1CCN(c2ccc(C(N)=O)cc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCC(C)(C)C(=O)N3CC)cc1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCCN1CCOCC1)C1CCN(C2=NC(Cl)=NC3=NC=N[C@@H]32)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1Cc1noc(C(C)(C)C)n1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [16*]c1ccc(C)cc1[16*]
### Response:
CCCOc1cc(C)ccc1NC(=O)N(CC(F)F)C1CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](NC(=O)Cn1c(=O)n(C)c2ccccc21)C(=O)OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)c1ccsc1NC(=O)COC(=O)c1n[nH]c2ccccc12
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)cc(N2CC[C@H](NC(=O)c3sccc3C)C2=O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1n[nH]c([O-])c1CCC(=O)N/N=C/c1ccccc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)N(CCC1)CCC(=O)Oc1cccc(C(=O)N)c1
### Response:
NC(=O)c1cccc(OC(=O)CCN2CCCC2=O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1OCC[C@@H]1C(=O)Nc1cccc(-c2nc[nH]n2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1cc[nH+]c1CN(C)C(=O)Nc1ccnn1[C@@H](C)c1ccccc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)Oc1cccnc1C(=O)N(C)CCOc1cccc(Cl)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(c1cccc([N+](=O)[O-])c1)N(Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H](CNC(=O)c2cc(C)nc3ccccc23)[NH+](C)C)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COCCNC(=O)[C@@H]1CS[C@]2(C)CCC(=O)N12
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [5*]N1CCC2(CC1)CN([10*])C(=O)O2
### Response:
CC(C)CCN1CC2(CCN(C(=O)C[C@@H](C)N3CCOCC3)CC2)OC1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1[C@@H](C(C(=O)NCCc2sccc2C)=C(C)NC1=O)c1c(C)[nH+]c[nH]1
### Response:
CC1=C(C(=O)NCCc2sccc2C)[C@@H](c2[nH]c[nH+]c2C)NC(=O)N1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1)C(=O)Nc1sc2c(n1)c(OC)ccc2C)SC(C)C
### Response:
COc1ccc(C)c2sc(NC(=O)c3ccc(SC(C)C)cc3)nc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(CC)cc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
CCc1ccc(Nc2nnc(SCC(=O)N3CC(=O)Nc4ccccc43)s2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC(CN(C)C(=O)C(=O)Nc2cc(F)cc(F)c2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(O[C@@H](C)C(=O)N(C)CCc2cccs2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cccn2c(CN3C[C@@H](C)O[C@H](c4ccc(F)cc4)C3)cnc12
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1ccc2c(c1)OC[C@@H]2NC[C@@H]1CSc2ccccc21
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(/C=C/c1ccc(N2CCCC2=O)cc1)NCC(=O)Nc1cccnc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(CC)S(=O)(=O)c1cccc(C(=O)NC2(c3ccc(Br)cc3)CC2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C1C(=N)N2N=C(c3cccnc3)SC2=NC1=O
Fragment 2: [7*]Cc1cc(C)n([9*])c1C
### Response:
Cc1cc(/C=C2\C(=N)N3N=C(c4cccnc4)SC3=NC2=O)c(C)n1-c1ccc(Cl)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(C(F)(F)F)c1)[C@@H](Sc1nnc([O-])[nH]c1=O)c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
S=C(Nc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc([C@H](C)[NH2+][C@@H]2CCCCC[C@@H]2CO)c(OC)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCN(C)c1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-]
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccccc1
Fragment 2: [1*]C(=O)[C@]1(C)CC[C@@H]([15*])C1(C)C
### Response:
CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)NCc1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@H]1CCCN1C(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@@]2(C)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(Cl)c1Cl)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(NCc1nc2sccn2c1)Nc1ccc(cc1)C(F)(F)F
### Response:
O=C(NCc1cn2ccsc2n1)Nc1ccc(C(F)(F)F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2[nH]c(SCC(c3c(on[n+]3-c3ccc(OC)cc3)[O-])=O)nc2cc1
### Response:
COc1ccc(-[n+]2noc([O-])c2C(=O)CSc2nc3ccccc3[nH]2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@@H]1CS[C@@H](C)C1
Fragment 2: [4*][C@@H](C)CCC(C)C
### Response:
CC(C)CC[C@H](C)[NH2+][C@@H]1CS[C@@H](C)C1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)NC[C@@H]2CN3CCCC[C@@H]3CO2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1CN(C(=O)NCc2ccsc2)C[C@H](C)O1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1=C(C)NC(=O)N[C@H]1[13*]
Fragment 2: [3*]OC1CCCCCC1
### Response:
CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc([N+](=O)[O-])cc2)NC(=O)N1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)c1noc(CCCC(=O)NCc2ccc(F)cc2)n1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@H]([15*])C1
Fragment 2: [6*]C(=O)NC
### Response:
CNC(=O)[C@H]1CCCN(c2ccnc(Cl)c2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(F)ccc(NC([C@H](C)CCC)=O)c1)[N+]([O-])=O
### Response:
CCC[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NCCC1=CCCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CN(Cc1cnc2ccc(C#N)cn12)[C@@H](CCO)c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COCC[N+]1=C(C)C[C@@H](C(=O)CSc2nccc([O-])n2)[C@H]1C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CN1C(C[C@](C1=O)(c1cscc1)C)=O)(=O)NCc1ccc(cc1)OC
### Response:
COc1ccc(CNC(=O)CN2C(=O)C[C@@](C)(c3ccsc3)C2=O)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1CC[NH+](C)C[C@H]1CNC(=O)Cc1cccc(NC(=O)OC(C)(C)C)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)C[C@H](C)N(C)C(=O)Cn1nnc2ccccc2c1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1S(=O)(=O)NC1CCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC1N(C(=O)Cc1ccc(-n2cnnn2)cc1)[C@H]1C(N=C([O-])C1)=O
### Response:
O=C1N=C([O-])C[C@H]1N(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [8*]C[C@@]1([NH3+])CCc2ccc(OC)cc21
### Response:
COc1ccc2c(c1)[C@@]([NH3+])(Cc1cccs1)CC2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(c2c(ccc(c2)C(=O)NCc2scc(n2)C)Cl)C(=O)C1
### Response:
Cc1csc(CNC(=O)c2ccc(Cl)c(N3CCCC3=O)c2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [4*]C[C@@H](O)C(C)(C)C
### Response:
Cn1c(N2CCN(C[C@@H](O)C(C)(C)C)CC2)c(C#N)c(=O)n(C)c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)cc(ccc1C)Nc1[n+](C)c(-c2sc(Cl)cc2)cs1
### Response:
Cc1ccc(Nc2scc(-c3ccc(Cl)s3)[n+]2C)cc1C |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COCCSCC(=O)N1CCC[C@@H]1c1ccc(C(C)(C)C)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CC1CCCC1)C(=O)Nc1ccc(NC(=O)c2ccco2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)Cn1c(-c2cccs2)cc2cccnc21)c1ccncc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H](CNC(=O)c1cccc(C(F)(F)F)c1F)c1ccncc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(Cl)c1
Fragment 2: [5*]N(C)C1CCOCC1
### Response:
CC(C)c1c(C(=O)N(C)C2CCOCC2)cnn1-c1cccc(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [1*]C(=O)c1ccc([14*])nc1C
### Response:
Cc1nc(-c2ccccc2)ccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[NH+]([5*])C
Fragment 2: [5*][NH+](C)[C@H](C)C(=O)NNC([6*])=O
### Response:
Cc1cccc(C(=O)NNC(=O)[C@@H](C)[NH+](C)CC(=O)Nc2ccc(Cl)c(Cl)c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H]1CCC[NH+]1CC)NCc1c(nc2n1cc(C)s2)C
### Response:
CC[NH+]1CCC[C@@H]1CNCc1c(C)nc2sc(C)cn12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [8*][C@H]([NH3+])CO
### Response:
CN(C)c1ccc([C@H]([NH3+])CO)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C=CCNC(=O)CN1CCN(c2nccn3cnnc23)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)N[5*]
Fragment 2: [16*]c1ccccc1
### Response:
C[C@H]1CN(C(=O)[C@@H](C)NC(N)=O)C[C@@H](c2ccccc2)O1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cc(C)c(NC(=O)c2cccc3ccccc23)c(N)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1c(NC(=O)CNc2ccccc2)c(=O)n(-c2ccccc2)n1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCN(c2c(O)cccc2)CC1)C(=O)c1cn(nc1-c1cccnc1)Cc1ccccc1
### Response:
O=C(c1cn(Cc2ccccc2)nc1-c1cccnc1)N1CCN(c2ccccc2O)CC1 |
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