task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1Cl)[C@@H]([NH2+][C@@H]1C[C@H](C)SC1)C
### Response:
C[C@H]([NH2+][C@H]1CS[C@@H](C)C1)c1ccc(Cl)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(Cl)c1
Fragment 2: [1*]C(=O)c1nccn2ccnc12
### Response:
O=C(N[C@H]1CCN(c2cccc(Cl)c2)C1)c1nccn2ccnc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccco1
Fragment 2: [3*]OC[C@@H]1CCC(=O)N1
### Response:
O=C1CC[C@@H](COC(=O)/C=C/c2ccco2)N1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCOc1c(Br)cc(/C=C(/C#N)C(=O)N(C)C)cc1I
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)C(=O)c1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1cc(N2CCC[C@@H](NC(=O)Cc3c(F)cccc3F)C2)cn1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CCCCN1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(NC(=O)CCCOc2cc(ccc2)C)ccc1)F
### Response:
Cc1cccc(OCCCC(=O)Nc2cccc(F)c2)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(=O)Nc1ccc(SCc2ccc(C(=O)N3CCCC3)cc2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccccc1N1CCN(CC(=O)N(C)Cc2ccc(Cl)s2)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)OC(=O)N1CC(=CC(=O)NCc2cccc3cccnc23)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(S(=O)(=O)CC(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)NCc1ccc(Cn2cncn2)cc1)[C@@H](C)c1ccccc1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@@H]1CCCN(C(=O)c2ccc(NCc3ccncc3C)nc2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCc1nc(CNC(=O)[C@@H](C)CCc2ccccc2F)cs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2)n1[C@H](C)c1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC[C@@H](O)COC
Fragment 2: [16*]c1cc(Cl)ccc1[N+](=O)[O-]
### Response:
COC[C@H](O)CCc1cc(Cl)ccc1[N+](=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Brc1c[nH]c(-c2nc(-c3cccs3)no2)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC)C[C@H](O)Cn1c2ccc(Cl)cc2c2cc(Cl)ccc21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(c2cccc(C)c2C)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1ccc(NC(=O)C2(S(=O)(=O)c3ccc(Cl)cc3)CC2)c(Cl)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1ccc(C)c(NC(=O)N2CCC[C@H]2c2cccc(OC)c2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCCCn1cc[nH+]c1)c1cc2ccccc2c2cccnc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc(F)c1
Fragment 2: [5*]N1CCOCC1
### Response:
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)c1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(C)C(C[NH+]1CCCN(C(=O)NC[C@@H]2Oc3ccccc3C2)CC1)=O
### Response:
CN(C)C(=O)C[NH+]1CCCN(C(=O)NC[C@H]2Cc3ccccc3O2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Nc1ccc2oc(NCc3cccs3)nc2c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2cc(no2)C(=O)N[C@H](C)COC)ccc(c1)Cl
### Response:
COC[C@@H](C)NC(=O)c1cc(-c2ccc(Cl)cc2)on1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)N[5*]
Fragment 2: [5*]N1CCCc2ccccc21
### Response:
Cc1cccc(C(=O)N[C@H](C)C(=O)N2CCCc3ccccc32)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCCN(C(=O)c1cc(Cl)c(Cl)n1C)c1ccncc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(F)c(C(F)(F)F)c2)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[N+](=O)[O-]
Fragment 2: [6*]C(=O)[O-]
### Response:
O=C([O-])c1ccccc1NCc1ccccc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(OCCNC(=O)c2ccc3[nH]cnc3c2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(C)=O
Fragment 2: [15*][C@@H]1CCC[C@H]([15*])C1
### Response:
COc1ccc(NC(C)=O)cc1NC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCCOc1ccc(C[NH+]2CCC[C@@H](COC)C2)cc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)c4ccccc4F)CC3)n2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1[N+](=O)[O-]
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C2CC[NH+](CC2)Cc2oc(nn2)C2CC2)N(CCCCC1)C(=O)COC
### Response:
COCC(=O)N1CCCCC[C@H]1C1CC[NH+](Cc2nnc(C3CC3)o2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1OCC(=O)Nc1ccc(Br)cc1)C(=O)Nc1ccccc1
### Response:
O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cn2nccc2NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)o1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1ccc([C@@H](NCc2nc3c(s2)CCC3)C2CCCC2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCCC1=NN2C(=N)/C(=C\c3ccc(C(C)C)cc3)C(=O)N=C2S1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1cccc(OC)c1
Fragment 2: [7*]C1N=C(c2ccc(OC)cc2Br)OC1=O
### Response:
COc1cccc(/C=C2\N=C(c3ccc(OC)cc3Br)OC2=O)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1nn(CC(C)(C)O)c2c1CCCC2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(CCc1ncccc1)C([C@H]1CN(c2n[nH]c3ccccc32)C(=O)C1)=O
### Response:
O=C(NCCc1ccccn1)[C@@H]1CC(=O)N(c2n[nH]c3ccccc23)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[NH+]1CC[C@@H](C[NH2+][C@@H](C)C[C@@H]2CCCCC[NH2+]2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C(=O)CNC1=NS(=O)(=O)c2ccccc21)c1cccc(C#N)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N/C(NC[C@H]1CCCO1)=[NH+]\CCc1coc(-c2ccc(F)cc2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nccn1-c1cc(N2CCC(C(=O)N3CCC(C)CC3)CC2)ncn1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)Nc1cccc(CNC(=O)N2CCOCC2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ncccc1N(C)C(=O)c1cnc([C@@H]2CCCO2)s1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [5*]Nc1cc(F)ccc1C
### Response:
Cc1ccc(F)cc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnc2Oc3ccc(cc3N(C(=O)c2c1)CCCC(=O)N[C@H]1[C@H](C)CCCC1)Cl
### Response:
C[C@@H]1CCCC[C@H]1NC(=O)CCCN1C(=O)c2cccnc2Oc2ccc(Cl)cc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(S(c2ccc(cc2)OC)(=O)=O)CCN(C(=O)c2[nH]c3c(cc(Cl)cc3)c2)CC1
### Response:
COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1CCC(N(C(=O)c2cn(CC(N)=O)nn2)C2CC2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC([6*])=O
Fragment 2: [3*]Oc1ccccc1[16*]
### Response:
O=C(COc1ccccc1C(F)(F)F)c1c[nH]c2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1ccccc1NC(=O)[C@H](C)Sc1nncs1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)[C@H]2CCCN2C(=O)[C@H]1C
Fragment 2: [15*]C1CCCCC1
### Response:
C[C@@H]1C(=O)N2CCC[C@@H]2C(=O)N1C1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(CCC#N)C(=O)Nc1ccc(OC(F)(F)F)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC=C
Fragment 2: [4*]CC(=O)[O-]
### Response:
C=CCN(CC(=O)[O-])C(=O)c1sc(N)nc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCOc2c1cc(c(c2)N)Nc1cc(ccc1F)Cl
### Response:
Nc1cc2c(cc1Nc1cc(Cl)ccc1F)OCCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc([16*])cc1
Fragment 2: [6*]C(N)=O
### Response:
NC(=O)c1c(NC(=O)c2ccc(C(=O)c3ccccc3)cc2)sc2c1CCCCC2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC(=O)Nc1sc(C)c(C)c1C#N)CC(=O)NC(C)C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccc(Cl)o1)N1CCC[C@H]1c1ccc2c(c1)OCCO2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Cn1ncnc1CN1C[C@H](C)C[C@@H]([NH3+])C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC1(CC)[C@@H](NC(=O)N(C)Cc2cccnc2)[C@@H](C)[C@@H]1OC
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C([C@H]2CCO[C@@H]2C)=O)CCCC[C@@H]1CNC(c1ccccc1)=O
### Response:
C[C@H]1OCC[C@@H]1C(=O)N1CCCC[C@@H]1CNC(=O)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O[C@H](CN(Cc1cnc2cnccn12)C1CC1)c1ccc(F)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]S(=O)(=O)c1ccc(OC)c(Br)c1
Fragment 2: [5*][N-]c1cc([16*])cc([16*])c1
### Response:
COc1ccc(S(=O)(=O)[N-]c2cc(-c3n[nH]c(=O)[nH]3)cc(C(F)(F)F)c2)cc1Br |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH2+][C@H](Cc1cc(F)cc(F)c1)c1cscc1Br
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(NC(=O)c2ccc(Cl)cc2Cl)cc(C)o1
### Response:
Cc1cc(NC(=O)c2ccc(Cl)cc2Cl)no1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCCn1nnnc1C[NH+](C)C1CCN(c2ccc(F)cc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [10*]N1C(=O)[C@H]2C[C@H]2C1=O
### Response:
CC(C)(C)c1ccc(NC(=O)CN2C(=O)[C@H]3C[C@H]3C2=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](C(=O)c2ccc(cc2)SC)C[NH+](C1)Cc1nc2ccccc2s1
### Response:
CSc1ccc(C(=O)[C@@H]2CCC[NH+](Cc3nc4ccccc4s3)C2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cc(N)cc[nH+]1
Fragment 2: [3*]OCC
### Response:
CCOc1ccc2nc(SCc3cc(N)cc[nH+]3)[nH]c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCCC
Fragment 2: [5*]Nc1c(Cl)cccc1Cl
### Response:
CCCNC(=O)C1CC[NH+](CC(=O)Nc2c(Cl)cccc2Cl)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(Cc5ccccc5)SC4=NC3=O)c2C)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1SCCF)O
### Response:
Oc1ccccc1SCCF |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(-c2c3nc(NCCC)c4c(n3nn2)cccc4)cc1Cl
### Response:
CCCNc1nc2c(-c3cccc(Cl)c3)nnn2c2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(CN2CCCC[C@H](SC)C2)c([N+](=O)[O-])cc1OC
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1)CNC([C@@]1(C)CN(CCC1)C(COc1cc(ccc1)C)=O)=O)F
### Response:
Cc1cccc(OCC(=O)N2CCC[C@@](C)(C(=O)NCc3ccc(F)cc3)C2)c1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCOc1ccccc1/C=c1/sc2nc(/C=C/c3ccc(C)cc3)nn2c1=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(CN(C)C(NCCc2c(Cl)cccc2Cl)=O)ccc(c1O)OC
### Response:
COc1ccc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cc1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(C)[NH2+][C@@]1(C[C@@H](CC1)[NH+]1CCCC1(C)C)CO
### Response:
CC(C)[NH2+][C@@]1(CO)CC[C@@H]([NH+]2CCCC2(C)C)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C1CCSCC1
Fragment 2: [5*]NC[C@@H]1CCCN([5*])C1
### Response:
CC(C)(C)C(=O)NC[C@@H]1CCCN(C(=O)C=C2CCSCC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Cc1cc(C(=O)N2CCC[C@H]2c2nc3ccccc3s2)n(C)n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH+]1c2C[C@H](C(=O)N(C)Cc3ccccc3Cl)NCc2[nH]c1
### Response:
CN(Cc1ccccc1Cl)C(=O)[C@H]1Cc2[nH+]c[nH]c2CN1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(CN(C)C(=O)NCCc2c(Cl)cccc2Cl)cc1O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](O)C[C@H]1CCCN1C(=O)c1ccc(O)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
N#Cc1ccccc1Oc1ccc(N)cc1F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(C)c1
Fragment 2: [1*]C(=O)c1nc([14*])no1
### Response:
Cc1cccc(NC(=O)c2nc(-c3cn(-c4ccccc4)nn3)no2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(S(Nc2ccc(cc2)C)(=O)=O)ccc1)C(N(OC)C)=O
### Response:
CON(C)C(=O)c1cccc(S(=O)(=O)Nc2ccc(C)cc2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCOC(n1c(c(C(=O)OCC)cn1)N)=O
### Response:
CCOC(=O)c1cnn(C(=O)OCC)c1N |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSCCn1cnc(-c2cccc([N+](=O)[O-])c2)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH2+][C@H]1CCC[C@@H](C1)C1CC1)C1CCC(CC1)C(=O)[O-]
### Response:
O=C([O-])C1CCC(C[NH2+][C@H]2CCC[C@H](C3CC3)C2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc2nc(C3CCN(C(=O)[C@@H](C)c4ccccc4)CC3)cc(C(F)(F)F)c12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COCCCC(=O)N[C@@H](C)c1sc(-c2ccccc2F)nc1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)N(C)Cc2c(C)noc2C)c(=O)[nH]1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C1(CC1)c1c(F)cccc1)C(NCCCS(C)(=O)=O)=O
### Response:
CS(=O)(=O)CCCNC(=O)NC1(c2ccccc2F)CC1 |
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