task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C1N[C@@]2(CCOc3ccccc32)C(=O)N1Cc1ccc(F)c2cccnc12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCc1ccc(cc1)C(NC)=O)/C(=C/c1ccccc1)NC(=O)C
### Response:
CNC(=O)c1ccc(CNC(=O)/C(=C/c2ccccc2)NC(C)=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1csc([14*])n1
Fragment 2: [5*]Nc1cc(Br)ccc1Cl
### Response:
O=C(Nc1cc(Br)ccc1Cl)c1csc(-c2ncccn2)n1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCC(C)(C)C1CCC(NC(=O)c2cccc(N3NC(=O)[C@H]4CC=CC[C@H]4C3=O)c2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [3*]O/N=C1\CCCc2cc(OC)ccc21
### Response:
COc1ccc2c(c1)CCC/C2=N\OCC(=O)NCc1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1cc(C(=O)CN2C(=O)N[C@@](C)(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnn(CC[NH2+]C[C@@H](O)c2ccc(C(F)(F)F)cc2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(On1ccccc1=O)c1ccc([N+](=O)[O-])cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1c2c(CN(C1)C(CC[NH+](CC)[C@H](C)C(C)C)=O)ccs2
### Response:
CC[NH+](CCC(=O)N1CCc2sccc2C1)[C@H](C)C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@](O)(C(=O)OCC)[C@@H]1CC[C@@H]([C@H](C)C1)C
### Response:
CCOC(=O)[C@](C)(O)[C@@H]1CC[C@H](C)[C@H](C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)NC(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CCOC)CCC1[NH2+][C@H]1c2cccc3CCC[C@H](c23)C1
### Response:
COCCN1CCC([NH2+][C@@H]2C[C@@H]3CCCc4cccc2c43)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)C[NH+](C)[C@H](C)c1ccccc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)N/N=C2/C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(NCC1(O)CCSCC1)[C@H]1CC(=O)N(CC(F)(F)F)C1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(NC(=O)CSc2ccc(N)cc2C)cc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+]1CCN([C@H](C)CNC(=O)/C=C/c2ccc(Cl)cc2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)C1(c2ccccc2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@]21O
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1c[nH]c2ccccc12)Oc1ccc(Cl)cc1Br
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(CC(=O)N2CCC[C@@H](c3ccc(Cc4ccccc4)cn3)C2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(CCCC)NC(Nc1ccccc1C(N1CCOCC1)=O)=S
### Response:
CCCCC(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1nccn1-c1ccc([C@@H](C)NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1ccc(CNC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCO[C@H](C)C1
Fragment 2: [8*][C@@H](CC)[NH2+]C
### Response:
CC[C@@H]([NH2+]C)[C@@H]1CCO[C@H](C)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ncccc1C(=O)N1CCCC[C@@H]1c1ncc2c(n1)CC[NH+](C)C2
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCN(CC)c1ccc(C=C2C(=O)NC(=S)NC2=O)c(OC(C)C)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](/N=C/C1C(=O)N(C(C)(C)C)C(=O)N=C1O)c1ccccc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCc1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]([NH2+][C@@H]1CCOC2(CCCC2)C1)[C@@H]1CCCO1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCc2ncn(C[8*])c(=O)c2C1
Fragment 2: [5*]N1CCc2ncn(C[8*])c(=O)c2C1
### Response:
CC(C)(C)OC(=O)N1CCc2ncn(Cc3cc(F)c(F)c(F)c3)c(=O)c2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1Cc2ccccc2N1C(=O)CN1C(=O)N[C@@]2(CCCCc3ccccc32)C1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(O)c(NS(=O)(=O)c2cc(F)c(F)c(F)c2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=S(=O)(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(F)ccc1F
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOc1ccccc1OCC(=O)N(C)CC#N
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@H](C)c1cc(F)ccc1O[C@H](C)C(=O)NC1CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(-c2ccc(F)cc2)nn2c1N=C(O)C[C@H]2C(=O)Nc1ccccc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cc(C(=O)[O-])c(C(=O)Nc2[nH]ncc2-c2ccc(Cl)cc2)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(F)c1)[C@H](CC)NC(=O)Cn1c(C[NH+]2CCC(CC2)C)nnn1
### Response:
CC[C@H](NC(=O)Cn1nnnc1C[NH+]1CCC(C)CC1)c1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([O-])(=O)c1cc(cc(C)c1N)N[C@H](c1nc(cs1)C)C
### Response:
Cc1csc([C@H](C)Nc2cc(C)c(N)c(C(=O)[O-])c2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)[C@@H](NC(=O)c1ccc(-n2ccnn2)cc1)c1nc(C2CC2)no1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(C(NCCCn2cccn2)=O)c(-c2ccc(cc2)C(F)(F)F)c1
### Response:
O=C(NCCCn1cccn1)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1-n1cnnc1SCc1coc(-c2ccccc2)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc([16*])cc1
Fragment 2: [14*]c1ccco1
### Response:
Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cn2c(C[NH+](C)Cc3nccs3)c(C)nc2s1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#C[C@H]1CN(Cc2ccncc2)CCO1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCc1ccc[nH+]c1N1CCN(c2cccc[nH+]2)CC1)[C@@H]1CC=CCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@@H]1CCCC[C@H]1[15*]
Fragment 2: [3*]OC1CCCC1
### Response:
O=C(CNC(=O)N[C@@H]1CCCC[C@H]1OC1CCCC1)Nc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[NH+](C)[C@H](CNC(=O)C(=O)NCc1ccc(Cl)cc1)c1ccco1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Nc1[nH]nc(C(=O)NCc2ccc3nonc3c2)c1-c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](N(C)C(=O)Nc1ccc(Oc2cccnc2)nc1)C1(C)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(-c2ccc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)[nH+]c2)no1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(S(C)(=O)=O)cc1
Fragment 2: [1*]C(=O)[C@@H]1CCCN1[5*]
### Response:
CS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COC(=O)Nc1ccc(Nc2nnc(-c3ccccc3)s2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12oc(n(c2cc(cc1C)C)C1CCN(CC1)C(/C=C/c1c(c(c(OC)cc1)OC)Cl)=O)=O
### Response:
COc1ccc(/C=C/C(=O)N2CCC(n3c(=O)oc4c(C)cc(C)cc43)CC2)c(Cl)c1OC |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(OCC)cc2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCS(=O)(=O)C[C@@H](C)[NH2+][C@@H]1C[C@H](C)CC[C@@H]1C(C)C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(F)c1
Fragment 2: [16*]c1cccc(F)c1
### Response:
NC(=O)c1n[nH]c2ccc(NC(=O)CCCOc3cccc(F)c3)cc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#Cc1cc(F)c(NC(=O)c2cn3cccnc3n2)c(F)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1([NH2+]C(C)(C)CC(C1)NC(N[C@@H]([C@@H](O)c1ccc(Cl)cc1)C)=O)C
### Response:
C[C@@H](NC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)[C@@H](O)c1ccc(Cl)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(Cc1csc(C(C)C)n1)[C@@H](C)c1ccc(C#N)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1c(SCc2ccccc2)nc(=O)c2c1NC(=O)C[C@H]2c1cccc(O)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
[NH3+][C@@H]1C=C[C@@H](C(=O)NCCc2cccs2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1c[nH]c([14*])n1
Fragment 2: [16*]c1ccc(OC)c2ccccc12
### Response:
COC(=O)c1c[nH]c(-c2ccc(OC)c3ccccc23)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=S)[C@H]1CCC[NH+](C[C@@H]2Cc3ccccc3S2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)CC[NH+]2CCC(n3cccc3)CC2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C[C@H]([NH3+])c1ccc(C)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCc1nn(C)cc1CNC(=O)N(C)CCc1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)[C@@H](CO)Nc1ccc(N)cc1Br
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC[C@H](CC)CNC(=O)N1CCC[C@H](OC)C1
### Response:
7 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(N)c1
Fragment 2: [8*]CS([12*])(=O)=O
### Response:
C[C@@H]1CCC[C@@H](NS(=O)(=O)Cc2cccc(N)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)c2ccccc2C1=O
Fragment 2: [1*]C(=O)[C@@H]([8*])CC(C)C
### Response:
COc1cc(NC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)c(OC)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1nc(N2CC[C@H]3CCCC[C@H]23)ccc1SC
### Response:
CSc1ccc(N2CC[C@H]3CCCC[C@@H]32)nn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1C[C@H](CCN1C(c1cnn(C(C)C)c1C)=O)NC(OC(C)(C)C)=O
### Response:
Cc1c(C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C[C@H]2C)cnn1C(C)C |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@H](C)Oc1ccccc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)N1CCc2nc(NC(=O)c3ccc(S(=O)(=O)N4C[C@@H](C)O[C@H](C)C4)cc3)sc2C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)-c1nc(Cn2c(=O)c3c(n(c2=O)CC(=O)NCc2ccccc2)cccc3)on1
### Response:
O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(N(C(=S)S)C(C)C)C
### Response:
CC(C)N(C(=S)S)C(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(N[C@@H]2C[C@@H](CCC2)C)=O)cc(OCC(=O)N2CCCC2)c1
### Response:
C[C@@H]1CCC[C@H](NC(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1N[5*]
Fragment 2: [4*]Cc1ccccc1[16*]
### Response:
CCOCc1ccccc1NC(=O)NCc1ccccc1CO |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)N(C(=O)N=C2S[C@@H](C(C)=C12)C([O-])=O)C[C@H]1CCCO1
### Response:
CC1=C2C(=O)N(C[C@H]3CCCO3)C(=O)N=C2S[C@@H]1C(=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccnc1C#N
Fragment 2: [8*]CC[C@H](C)CCBr
### Response:
C[C@H](CCBr)CCn1ccnc1C#N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c2n(ncc2C(N2C[C@@H](C)O[C@H](C2)C)=O)ccc1
### Response:
C[C@@H]1CN(C(=O)c2cnn3cccnc23)C[C@H](C)O1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc2nc(N(C[C@@H]3CCCO3)C(=O)[C@H]3COc4ccccc4O3)sc2cc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(cc1N1CCN(c2ccc(F)cc2)CC1)C(=O)[O-])NC(=O)C1CCCC1
### Response:
O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1NC(=O)C1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)C(=O)Nc2ccc(OC)c3ncccc23)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC[C@H]([15*])C1
Fragment 2: [14*]c1[nH]cc[nH+]1
### Response:
CCc1onc(C)c1NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2nc(C)sc2)ccc(c1)NC(C1(c2ccccc2)CC1)=O
### Response:
Cc1nc(-c2ccc(NC(=O)C3(c4ccccc4)CC3)cc2)cs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCn1nnnc1CSc1ccccc1OC
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1ccccc1)c1cccc(CN2CCOC[C@H]2C2CC2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@H]1Sc2nnc(CCC(=O)[O-])c(=O)n2N=C1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN([C@@H](C(=O)N(CCC#N)c1cc(C)cc(C)c1)C)CC#N
### Response:
Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)N(C)CC#N)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1)C(C)(C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH+]ccn1[C@@H]1CCCN(C(=O)C[C@@H]2OCCc3ccsc32)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(OCCCO2)cc(c1)-c1c(non1)N
### Response:
Nc1nonc1-c1ccc2c(c1)OCCCO2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc([N+](=O)[O-])c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(sc2cc(ccc21)S(=O)(C)=O)N1CCN(C(COc2ccc(cc2)Cl)=O)CC1
### Response:
CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)sc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(CC(=O)N[C@@]1(C)CS(=O)(=O)CC1)C(=O)N1C[C@@H]2C(CC1)=c1ccccc1=[NH+]2
### Response:
C[C@@]1(NC(=O)CNC(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3C2)CCS(=O)(=O)C1 |
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