task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1sc2nc(n(c(c2c1C1CC1)=O)CC=C)SCC(=O)c1c[nH]c2ccccc21
### Response:
C=CCn1c(SCC(=O)c2c[nH]c3ccccc23)nc2scc(C3CC3)c2c1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]c1cccc([16*])c1
Fragment 2: [8*]C(F)(F)F
### Response:
O=S(=O)([N-]c1cccc(-c2ccc(N3CCCC3)nn2)c1)c1ccc(F)c(C(F)(F)F)c1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
O=C(NC1CCCCC1)[C@H]1SC(=S)n2c1nc(=O)c1cc3c(cc12)OCO3
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(NC(=O)[C@@H](SC2=NCCS2)C(C)C)c1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@H]1[C@@H](NC(=O)CSc2nc3ccccc3c(=O)n2C2CCCC2)CCC[C@@H]1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CCOC
Fragment 2: [5*]Nc1ccc2ccn([9*])c2c1
### Response:
COCCn1ccc2ccc(NC(=O)N3CC[NH+](CC(C)C)CC3)cc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)nc3ccccc32)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnc2ccccn12
Fragment 2: [5*]NCC[8*]
### Response:
O=C(NCCc1nnc2ccccn12)Nc1cncc2ccccc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(/C(C#N)=C/c1c(n(c(c1)C)-c1ccc(cc1)I)C)=O)c1ccccc1
### Response:
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c(C)n1-c1ccc(I)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(N)cc(c1)Br)C
### Response:
Cc1ccc(Br)cc1N |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cn1cc[nH+]c1[14*]
Fragment 2: [5*]NC1CCCCC1
### Response:
O=C(C[NH+]1CCC(Cn2cc[nH+]c2-c2ccccc2)CC1)NC1CCCCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)Oc1cccc(C(=O)[C@@H]2CCCN(C(=O)CCc3ccccn3)C2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1cc(C)c(NC(=O)N2CCN(c3cccc[nH+]3)CC2)c(C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nc1nnc(SCC(=O)Nc2ccccc2Sc2ccccc2)s1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CSC[C@@H](C)NC(=O)NCCc1nc(-c2ccc(Cl)cc2)no1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1nc(Oc2ccc3ccccc3c2)ccc1N
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [1*]C(=O)[C@@H]([8*])S(=O)(=O)C[8*]
### Response:
Cc1cc(CS(=O)(=O)[C@@H](C(=O)N2CCCC2)c2ccccc2)no1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C1(Cc2c(C1)cccc2)C)C([C@@H](C)c1cscc1)=O
### Response:
C[C@H](C(=O)NC1(C)Cc2ccccc2C1)c1ccsc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])CCCOc1ccc([N+](=O)[O-])cc1F
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+](C)CCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCCO3
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nsc(N2CCN(Cc3cccc(-n4cccn4)c3)CC2)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(C(=O)N[C@@H]([C@@H](c1sccc1)N1CC[NH+](C)CC1)C)=O)Cc1ccc(F)cc1
### Response:
C[C@@H](NC(=O)C(=O)NCc1ccc(F)cc1)[C@@H](c1cccs1)N1CC[NH+](C)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Fc1ccc(NCc2noc(-c3cccs3)n2)c(OCC(F)F)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C[C@@H](C)C[NH+](C)Cc2cc(=O)c([O-])co2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O[C@H](Cn1cnc2ccccc21)c1c(F)cccc1F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC[C@@H]1CCC[C@@](Cc2cccc(O)c2)(C(=O)[O-])C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cn(Cc2ccccc2)nn1)N1CCc2ccc([N+](=O)[O-])cc2C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@H](NC(=O)c1cccc(Cl)c1Cl)C(C)(C)C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(Cl)cc1F)C(NC[C@H](COc1ccc2OCOc2c1)O)=O
### Response:
O=C(NC[C@@H](O)COc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]([4*])c1ccc2c(c1)CCN2C
Fragment 2: [5*]Nc1cc(C)cc(C)c1
### Response:
Cc1cc(C)cc(NC(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CC[NH+](C)CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[NH+](CC(Nc1oc(c(C)c1C#N)C)=O)Cc1cc2OCCOc2cc1
### Response:
Cc1oc(NC(=O)C[NH+](C)Cc2ccc3c(c2)OCCO3)c(C#N)c1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C)O[C@@H](CC(C1)[NH+]1CCN(CC1)c1cccc(c1)[N+]([O-])=O)C
### Response:
C[C@@H]1CC([NH+]2CCN(c3cccc([N+](=O)[O-])c3)CC2)C[C@@H](C)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]([NH2+]C1(CNc2ncccc2F)CCOCC1)c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1[C@@H]1CNC(=O)c2nc(-c3ccsc3)[nH]c2C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CCC[C@@H](OCC(=O)N[C@@H]2CC[NH+](Cc3ccccc3)[C@H](C)C2)C1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C)C(=O)CNC(=O)N1CCC(c2ccc(F)cc2)CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N2C[C@@H](C(=O)NCc3nnc(C)n3C)CCC2=O)cc1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(CC)Nc1ccccc1OCCCc1ccccc1
### Response:
CCC(=O)Nc1ccccc1OCCCc1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC[NH+]([5*])CC1
Fragment 2: [1*]C(=O)CC[8*]
### Response:
NC(=O)C[NH+]1CCC(NC(=O)CCN2CCCC2=O)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1Cc2ccccc2N1CCC(=O)N(C)CCC(N)=S
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(=O)[C@@H]2[C@H](C2)C([O-])=O)ccc(I)cc1
### Response:
O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1ccc(I)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CN1C(=O)[C@]2(c3ccccc31)SCC(=O)N2c1ccc(cc1)C)(=O)Nc1c(cccc1)OCC
### Response:
CCOc1ccccc1NC(=O)CN1C(=O)[C@@]2(SCC(=O)N2c2ccc(C)cc2)c2ccccc21 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1C[C@@H](C(=O)N[C@H](c1sc(Cl)cc1)C)n1nnnc1
### Response:
C[C@H](NC(=O)[C@H](Cc1ccccc1)n1cnnn1)c1ccc(Cl)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [6*]C(=O)N/N=C/c1cc2ccc(OC)cc2nc1Cl
### Response:
COc1ccc2cc(/C=N/NC(=O)c3ccccc3C)c(Cl)nc2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(Cl)c1
Fragment 2: [8*]C(C)(C)CO
### Response:
CC(C)(CO)c1ccc(Cl)c(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c([C@H](CO2)C[NH+](Cc2c(N)cccc2)CC)cccc1
### Response:
CC[NH+](Cc1ccccc1N)C[C@H]1COc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](CN(CC1)C(CO)=O)c1c(-c2cc(NC(=O)C)ccc2)nccn1
### Response:
CC(=O)Nc1cccc(-c2nccnc2[C@@H]2CCCN(C(=O)CO)C2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1cc2nsnc2cc1)(=O)NCC(O)(c1cccs1)c1sccc1
### Response:
O=C(NCC(O)(c1cccs1)c1cccs1)c1ccc2nsnc2c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COC(=O)c1ccccc1NC(=O)CN(C)C(=O)c1ccc(F)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(Cl)c2cnccn2c1C
### Response:
Cc1nc(Cl)c2cnccn12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCn1cnc2sc(C(=O)Nc3ccc(C)c(Cl)c3)c(C)c2c1=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1csc(SCc2nc3ccccc3[nH]c2=O)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1cc(OC)ccc1)OCC(c1ccccc1)=O
### Response:
COc1cccc(C(=O)OCC(=O)c2ccccc2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(C)n(CCNS(=O)(=O)c2ccccc2)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1cccc(C[NH2+]CC(C)(C)S(C)(=O)=O)c1O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CC(NCCCC)=O)CSc2n1c(=O)ccn2
### Response:
CCCCNC(=O)C[C@@H]1CSc2nccc(=O)n21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1COc2c1cc(cc2)CNC([C@@H]1[C@@H]2C[C@@H]([NH+](C1)CC2)Cn1cc(nn1)C1(CCCC1)O)=O
### Response:
O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCC2)nn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CN(c2oc(-c3ccccc3)nc2S(=O)(=O)c2ccc3c(c2)OCCO3)C[C@H](C)O1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cn1ncc(c1)[C@H](CC)NC(=O)c1cccc(c1)CCC(C)(C)O
### Response:
CC[C@H](NC(=O)c1cccc(CCC(C)(C)O)c1)c1cnn(C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C([8*])c1ccccc1
Fragment 2: [1*]C(=O)c1ccco1
### Response:
CN(C(=O)c1ccco1)c1ccccc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])CSc1ccc(Br)cn1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccc(F)cc2)[nH+]c2c1CC[NH+](C)C2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CC[C@](O)(c2cc(Br)ccc2F)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1[C@@H](C)[NH2+]C[C@@H]1S(CCC1)(=O)=O)OCc1ccccc1
### Response:
C[C@@H]([NH2+]C[C@H]1CCCS1(=O)=O)c1cccc(OCc2ccccc2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nn(C)c(OC)c1CNC(=O)c1cnc(N)c(Cl)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CN(C)C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)o1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1C(=O)NC1CCN(C(=O)Nc2cccc(F)c2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[NH+](C)CCNC(=O)C1CCN(Cc2ccc([N+](=O)[O-])c(O)c2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1ccc(Cl)cc1)NNC(=O)Nc1ccc(F)cc1F
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Brc1cc(C(=O)Nc2c3cccnc3ccc2)c(cc1)-n1cnnn1
### Response:
O=C(Nc1cccc2ncccc12)c1cc(Br)ccc1-n1cnnn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [1*]C(=O)N[5*]
### Response:
COC[C@H](NC(=O)Nc1cn[nH]c1)c1ccc(F)c(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)Nc1cc(ccc1)F)Oc1c2c(ccc1)c(n(CC=C)cc2)=O
### Response:
C=CCn1ccc2c(OCC(=O)Nc3cccc(F)c3)cccc2c1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CS(=O)(=O)c1nc2ccccc2[nH]1
Fragment 2: [16*]c1cc(Cl)cc2c1OCOC2
### Response:
O=S(=O)(Cc1cc(Cl)cc2c1OCOC2)c1nc2ccccc2[nH]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH+]1cc[nH]c1[C@H]([C@H]1CCOC2(C1)CCSCC2)[NH2+]CCC
### Response:
CCC[NH2+][C@H](c1[nH]cc[nH+]1)[C@H]1CCOC2(CCSCC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCCc1ccccn1)Nc1cc(F)ccc1O
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2[nH]c(=O)c(/C=C3\SC(=S)N=C3[O-])cc2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](Cl)C(F)(F)F
Fragment 2: [11*]S[C@@H](Cl)C(F)(F)F
### Response:
COC(=O)CS[C@@H](Cl)C(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1CCC(=O)N1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc2cc(C(=O)[C@H]3CCC[NH+](Cc4cn(C)nc4C)C3)ccc2c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2ccc(Br)cc2)o1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1ccc2nnc([14*])n2n1
Fragment 2: [16*]c1ccccc1F
### Response:
CC[C@H](CSC)N(C)c1ccc2nnc(-c3ccccc3F)n2n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/C=C(\C=C\C(=O)N[C@@H](COC)C(N)=O)CC
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCCn1cnnc1[C@H](C)Nc1nc(C)nc2c1cnn2C
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@@H]1C[C@H](O)CN1Cc1sc(C)nc1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]NCc1cccc([16*])c1
### Response:
CCOc1cccc(CNCCc2ccc(Cl)cc2Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1noc([C@@H]2CCCN(C(=O)NCc3ccc(OC(C)C)cc3)C2)n1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCN(S(=O)(CC[NH2+][C@@H](C(C)C)c2c(C)sc(C)c2)=O)CC1
### Response:
Cc1cc([C@@H]([NH2+]CCS(=O)(=O)N2CCOCC2)C(C)C)c(C)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(NC(=O)CSc2nccn2-c2ccc(cc2)OC)sc1C
### Response:
COc1ccc(-n2ccnc2SCC(=O)Nc2ncc(C)s2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(cc(COc2c(cc(/C=C3\SC(N(CC)C3=O)=O)cc2)OC)cc1)Cl)Cl
### Response:
CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)c1nn(CC(C)C)c2c1CN(Cc1c[nH]c3ccccc13)CC2
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C1[C@H](Nc2ccc3c(c2)OCCCO3)CCCN1Cc1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(CN(C)C(=O)Nc2ccc(NC(=O)CC)cc2)cnn1C
### Response:
CCC(=O)Nc1ccc(NC(=O)N(C)Cc2cnn(C)c2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(-c2ccc(S(=O)(=O)N3CCN(c4ccccc4)CC3)s2)cs1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cccc([C@@H](CO)NC(=O)c2cccc(NC(=O)C3CC3)c2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O/N=C(/N)[C@@H]1CCOC1
Fragment 2: [4*]Cc1ccc(Br)cc1F
### Response:
N/C(=N/OCc1ccc(Br)cc1F)[C@@H]1CCOC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1c2ncccn2nc1C)(=O)N[C@H](C(=O)OCCCC)C
### Response:
CCCCOC(=O)[C@H](C)NC(=O)c1c(C)nn2cccnc12 |
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