task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NCc2cccc(S(N)(=O)=O)c2)n1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(-c2nc(CN3CCNC(=O)C3)c(C)o2)c2ccccc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1c(N)n(C[8*])c2nc3ccccc3nc12
Fragment 2: [8*]Cc1ccc2c(c1)OCO2
### Response:
CC(C)COC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1([15*])CC1
Fragment 2: [5*]N[C@H]([8*])CC(C)C
### Response:
CC(C)C[C@H](NC(=O)C1(c2ccccc2)CC1)c1nc2ccccc2[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(C)(C)OC(=O)N1CC[C@H](c2nc(Cc3ccc(F)cc3)no2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc2ccc(OC)cc2s1
Fragment 2: [5*]Nc1nc2ccc(OC)cc2s1
### Response:
COc1ccc2nc(Nc3ccc4c(c3)CCC4)sc2c1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=c1nnc(-c2ccc([N+](=O)[O-])o2)c([O-])[nH]1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(C(=O)C1CC=CC1)c1ccc(F)c(F)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1COc1ccc(CN2CCO[C@H](c3ccsc3)C2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[NH+](C2CC2)C[C@@H]1CNC(c1cc(ncc1)OC(C)(C)C)=O
### Response:
CC(C)(C)Oc1cc(C(=O)NC[C@@H]2CC[NH+](C3CC3)C2)ccn1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(Nc1ccc2c(c1)OCO2)c1nn(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [8*]CCC
### Response:
CCCc1noc(CNc2ccccc2C(F)(F)F)n1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1nnc([C@H]2Cc3ccccc3CN2Cc2ccc(Cl)c(F)c2)o1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(Cl)sc1Cl
Fragment 2: [8*]C(C)(C)CCO
### Response:
CC(C)(CCO)c1cc(Cl)sc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)n1c(N)c(C(=O)CCl)c(=O)[nH]c1=O
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1csc(Cn2c3c(sc2=O)C[C@@H](C)CC3)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(Oc2ccc(cc2)C(=O)N([C@H]2CC(=NC2=O)[O-])C2CC2)cc1
### Response:
O=C1N=C([O-])C[C@@H]1N(C(=O)c1ccc(Oc2ccccc2)cc1)C1CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccccc1CC(=O)NNC(=O)c1oc2ccc(Cl)cc2c1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(/C(SC(=S)N1[C@H](C([O-])=O)CCC)=C\c1c2c(cccc2)n(C)c1)=O
### Response:
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(c1[nH]nc2c1CN(C(=O)C1CC1)CC2)N1CCCCC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C(=O)NCc1ccc([N+]2=CCCC2)cc1)C1CCCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCc2sccc2[C@@H]1c1cccs1
Fragment 2: [16*]c1ccc(F)cc1
### Response:
Cc1nc(C(=O)N2CCc3sccc3[C@@H]2c2cccs2)nn1-c1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc3cccnc23)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@@](C)(NC(=O)CCn1nc2ccccn2c1=O)c1ccccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(=O)C2[C@@]3(C(=C(N)OC=2CC1(C)C)C#N)C(=O)N1c2c([C@H](CC41CCCCC4)C)cccc23
### Response:
C[C@H]1CC2(CCCCC2)N2C(=O)[C@@]3(C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)c3cccc1c32 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC[C@H](C)C(=O)Nc1ccccn1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(S(=O)(=O)/N=C(\[O-])[C@@H]2CCC[C@@H](C)C2)cc([N+](=O)[O-])c1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nccc1[14*]
Fragment 2: [5*]N[C@@H]1CCN(C[8*])C1
### Response:
O=C(Nc1ccc(F)cc1)N[C@@H]1CCN(Cn2nccc2-c2ccncc2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(CC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(C)(C)c1nnc(NC(=O)NCc2cn(-c3ccccc3)nn2)s1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C)n(C)c2ccc(C(=O)N3CCC[C@]4(CCC(=O)N4)[C@H]3c3cccc(F)c3)cc12
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc(CNC(=O)Nc2nncs2)ccn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(CNC(=O)C1CCCC1)Nc1nc(C[NH+]2CCCCCC2)cs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)N[C@]1(C#N)CC[C@H](n2cc[nH+]c2)C1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C([8*])C#N
Fragment 2: [14*]c1nc2cccnc2[n-]1
### Response:
Cn1cc(/C=C(/C#N)c2nc3cccnc3[n-]2)c(-c2ccncc2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCCC1=c2ccccc2=[NH+]C1)c1ccc2c(c1)[C@H](c1ccccc1)ON2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C(=O)[O-])C2(CCCCC2)C[NH+](Cc2ccc(c(c2)Cl)Cl)C1
### Response:
O=C([O-])[C@H]1C[NH+](Cc2ccc(Cl)c(Cl)c2)CC12CCCCC2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+](CC)CCn1/c(=N/C(=O)C2CCCC2)[nH]c2ccccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CNC(=O)[C@H]1CC[NH2+][C@@H]1C)C[NH+]1CCCC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(c(cn1)C(=O)N(C)[C@H](C)c1ccon1)C1CC1)-c1nc2-c3c(CCc2cn1)ccc(OC)c3
### Response:
COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)N(C)[C@H](C)c4ccon4)c3C3CC3)ncc1CC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
Fragment 2: [8*]CCN[NH3+]
### Response:
C[C@]12CC3CC(CCN[NH3+])(C1)C[C@@](C)(C3)C2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H](OC1)[C@@H](OC(c1ccc(c(OC(F)F)c1)OC)=O)C
### Response:
COc1ccc(C(=O)O[C@@H](C)[C@@H]2CCCO2)cc1OC(F)F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc([16*])cc1
Fragment 2: [4*]Cc1cc(CC)no1
### Response:
CCc1cc(C[NH+]2CCC[C@H](CNC(=O)c3ccc(-c4ccccc4)cc3)C2)on1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]C#N
Fragment 2: [6*]C(=O)[O-]
### Response:
Cc1c(F)cc(C(=O)[O-])cc1S(=O)(=O)[N-]C#N |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c([N+](=O)[O-])c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCc1c(C(=O)N2CCO[C@@H](CCC)C2)[nH]c(C)c1C(C)=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CS[C@H](C)C(=O)Oc1ccc(OCC2CC2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCn1nc(C(F)(F)F)cc1CNc1cc(F)ccc1F
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(N[C@H]2CCN(c3ccc(C#N)cc3)C2=O)ccc1C(=O)N(C)C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([14*])on1
Fragment 2: [16*]c1cccc(OC)c1
### Response:
COc1cccc(-c2cc(CC(=O)NC(C)(C)C)no2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)N[C@@](C)(C([O-])=O)C(F)(F)F)[C@@H](C(C)C)C[NH+](C)C
### Response:
CC(C)[C@@H](C[NH+](C)C)NC(=O)N[C@@](C)(C(=O)[O-])C(F)(F)F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1COc2cc(OCc3c(F)cccc3Cl)ccc21
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSCC[C@@H](C)NC(=O)C(=O)Nc1cc(C)ccc1C
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCc1ccc([C@@H](COC)NC(=O)C(=O)Nc2cccc(F)c2C)o1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(OC(=O)CCn2c(C)csc2=O)c1C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)c(C)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCN(C)c1cccc(NC(=O)Cn2nnc3ccccc32)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(CCc1cccs1)C(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1sc([C@@H]([NH2+][C@H]2[C@H]3[C@H](OCC3)C2(C)C)C)c(C)n1)COC
### Response:
COCCc1nc(C)c([C@H](C)[NH2+][C@H]2[C@@H]3CCO[C@@H]3C2(C)C)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [1*]C(=O)[C@H]1CC(=O)N([10*])C1
### Response:
CN(Cc1cccc([N+](=O)[O-])c1)C(=O)[C@H]1CC(=O)N(c2cccc3ccccc23)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1cccc([16*])c1
Fragment 2: [6*]C(C)=O
### Response:
CC(=O)c1cccc(SCc2ccc([N+](=O)[O-])c(F)c2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N(CC(=O)NC[C@@H]2CCCO2)S(C)(=O)=O)cc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(C[C@H]1CCCCO1)c1ccc2ccccc2c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc([N+](=O)[O-])c(C(=O)Nc2ccc(C)cc2OCc2ccccc2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(C(=O)N2CCC(CN3CCCC3=O)CC2)c(OC)n1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccccn1
Fragment 2: [5*]NCc1nncn1CC
### Response:
CCn1cnnc1CNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccnc2c1nc(CCl)n2[C@H]1CCC[C@@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCCCN1CN1CC[C@H](C[NH+]2CCCC2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(N[C@@H]1CCCC[C@H]1C(F)(F)F)c1nccc2ccccc12
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1cc(CN2CCCC[C@@H]2c2ccncn2)ccn1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CN1N=C(C(=O)N2CCOC[C@@H]2C2CC2)CCC1=O
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c(C(=O)Nc2ccc(I)cc2)oc2c1C(=O)CC(C)(C)C2
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Nc1nccnc1C(=O)N1CCc2ccccc2C1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [4*][C@H]([8*])CN[5*]
### Response:
CN(C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
NC(=O)c1cccc2c1CCCN2C(=O)C1=NN(Cc2ccccc2)C(=O)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c1N1C(S2)=C([C@](c2ccccc2)(C(F)(F)F)NC1=O)C(=O)OCC
### Response:
CCOC(=O)C1=C2Sc3ccccc3N2C(=O)N[C@@]1(c1ccccc1)C(F)(F)F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH+]1ccccc1NCCNC(c1cc(O)c(cc1)Br)=O
### Response:
O=C(NCCNc1cccc[nH+]1)c1ccc(Br)c(O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@]1(Cc2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)c2ccc(Cl)cc2)C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(CCNC(=O)[C@H]2CCCN(C(=O)NC3CC3)C2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[NH+](CCNC(=O)NCc2ccc(Cl)nc2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCCCC(=O)Oc1ccccc1F
### Response:
6 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CO)[C@@H](C)NC(=O)C(=O)Nc1cnc(-c2ccccc2)s1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@]([NH2+]CC)(C[C@H](C1)Oc1ccc(cc1)CCC)CO
### Response:
CCCc1ccc(O[C@H]2CCC[C@@](CO)([NH2+]CC)C2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1occc1C(=O)NC[C@@H](O)c1ccc(F)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1sc2nc(CN3CCC[C@@H](C(=O)NCC4CC4)C3)nc(N)c2c1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@]1(C)(CNC(=O)N[C@@H](C2CCCCC2)C(=O)[O-])OCCC1
### Response:
C[C@]1(CNC(=O)N[C@H](C(=O)[O-])C2CCCCC2)CCCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]1CN2CCCC[C@@H]2CO1
Fragment 2: [1*]C(=O)c1cccc(C)c1Cl
### Response:
Cc1cccc(C(=O)NC[C@H]2CN3CCCC[C@@H]3CO2)c1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1cccc(NC(=S)Nc2ccc(F)c(F)c2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C)c(C(=O)N[C@@H]2[C@H](C)CCCC2)ccc1
### Response:
Cc1ccccc1C(=O)N[C@H]1CCCC[C@H]1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnc([14*])o1
Fragment 2: [15*][C@H]1CCO[C@H]1C
### Response:
C[C@@H]1OCC[C@@H]1c1nnc(-c2cccc(C(=O)[O-])c2)o1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [15*][C@H]1CCCCC[C@@H]1[NH3+]
### Response:
CC(C)(C)c1ccc2oc([C@H]3CCCCC[C@@H]3[NH3+])nc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1noc(c1COc1ccc(cc1)C[NH+]1CCCC[C@@H](C1)SC)C
### Response:
CS[C@H]1CCCC[NH+](Cc2ccc(OCc3c(C)noc3C)cc2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1COC[C@@H](C)N1CC(=O)NC1(C#N)CCCCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(nccc1C#N)N1CCC([NH2+]C[C@@H]2CCCO2)CC1
### Response:
N#Cc1ccnc(N2CCC([NH2+]C[C@@H]3CCCO3)CC2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@H](C)Oc1ccc(Cl)cc1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C(=O)NC(C)C)c1C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(C[NH+]1[C@H]2CCCC[C@@H]2CCC1)N(CCCC)[C@H]1CS(CC1)(=O)=O
### Response:
CCCCN(C(=O)C[NH+]1CCC[C@H]2CCCC[C@@H]21)[C@@H]1CCS(=O)(=O)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1C[C@H](CC(CC[NH+]2CCN(CC2)CC(NC(C)C)=O)C1)C
### Response:
CC(C)NC(=O)CN1CC[NH+](CCC2C[C@H](C)C[C@@H](C)C2)CC1 |
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