task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(N2CCN(CC2)C(CCn2c(c3c(ccs3)nc2)=O)=O)[nH+]cc1
### Response:
O=C(CCn1cnc2ccsc2c1=O)N1CCN(c2cccc[nH+]2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=S(=O)(Oc1ccc(-n2cnnn2)cc1)c1ccc(Br)cc1Cl
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc([14*])ccc1=O
Fragment 2: [5*]N([5*])CC
### Response:
CCN(C(=O)[C@@H](C)n1nc(-c2ccc(F)cc2)ccc1=O)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc(NC(=O)NC[C@@H](C)C#N)c(F)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2c[nH]nc2c1
Fragment 2: [5*][N-]c1ccc2c[nH]nc2c1
### Response:
CCCS(=O)(=O)[N-]c1ccc2c[nH]nc2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+]1CCN(c2cc(CN[C@H](C(N)=O)c3ccccc3)cc[nH+]2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+](C)CC1
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cn1cnnc1SCC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(Nc2nc(NCCN3CCOCC3)nc3c2cnn3C)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccccc1n(c(N1CCC[C@@H](C1)C(NCCOC)=O)n2)CC
### Response:
CCn1c(N2CCC[C@H](C(=O)NCCOC)C2)nc2ccccc21 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=C(NCC(=O)N1CCC[C@H]1c1ccccc1)c1ccccc1F
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ncn(c2cccc1)Cc1ccc(cc1)C[NH3+]
### Response:
[NH3+]Cc1ccc(Cn2cnc3ccccc32)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nnc(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)NC(=O)CCS4)ccc2OC)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H]1SCCN(Cc2ncn(-c3ccccc3)n2)[C@H]1c1ccccc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nnc([14*])o1
Fragment 2: [16*]c1ccccc1
### Response:
CC(=O)N1CCC[NH+](Cc2nnc(-c3ccccc3)o2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(OC)c(-c2cc(C(=O)N3CCCSC[C@H]3C[NH+]3CCCCC3)n(C)n2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1[nH]c2ccccc2c1NC(=O)CN1C[C@H](C)O[C@@H](C)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNC(=O)NC(=O)CN(CC1CCC1)CC(F)(F)F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccnc1O)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(C(CCC2)=O)cc(c([nH]1)=O)C(N1C[C@H](CC[C@H]1C)C)=O
### Response:
C[C@H]1CC[C@@H](C)N(C(=O)c2cc3c([nH]c2=O)CCCC3=O)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(/C=C(/C#N)C(=O)N(C)C)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NC1CC1)c1cccc(NCc2ccc(Cl)o2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC([NH+](Cc2nc(N)nc(N(C)C)n2)C2CC2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CNC(=O)NC(=O)[C@H](C)Nc1ccccc1CCC(F)(F)F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)CN(CCC(N)=S)C(=O)c1ccc(F)c(F)c1F
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(NCc1ccco1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2F)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1c2CC(CC(=O)c2cn(-c2ccccc2)c1=O)(C)C)(=O)N(C)c1ccc(c(c1)C)C
### Response:
Cc1ccc(N(C)C(=O)c2c3c(cn(-c4ccccc4)c2=O)C(=O)CC(C)(C)C3)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]1CN(C)CCO1
Fragment 2: [5*][NH2+]Cc1cncn1[9*]
### Response:
CN1CCO[C@H](C[NH2+]Cc2cncn2C2CC2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [14*]c1ccc[nH]1
### Response:
Cn1cc(C(=O)NCCc2ccc[nH]2)c(C(F)(F)F)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(N2C[C@H](C(=O)Nc3cccc(NC(C)=O)c3C)CC2=O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c([N+](=O)[O-])cc(C(=O)NCC[NH+]2CCC[C@@H](C)C2)cc1[N+](=O)[O-]
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(F)cccc1F)C(N(Cc1cc2cccc3CCCn(c1=O)c32)c1ccc(OC)cc1)=O
### Response:
COc1ccc(N(Cc2cc3cccc4c3n(c2=O)CCC4)C(=O)c2c(F)cccc2F)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)[NH2+]CCc1n[nH]c(-c2ccco2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](CC(=O)NOCC(N)=O)C(C)C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=C\c1cc(ccc1)F)/C[NH2+]CCC
### Response:
CCC[NH2+]C/C=C/c1cccc(F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCNC(=O)c1ccc(CN2CCCC2=O)cc1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(F)(F)F)cc(c([nH]1)=O)NC(=O)Nc1c(nn(C)c1)CC
### Response:
CCc1nn(C)cc1NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc(CNC(=O)c2cccnc2OCC(F)(F)F)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C=CCNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C/C=C/c1ccc(OCc2nc(C(C)(C)C)no2)c(OC)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CS[C@H]1CC[C@@H](NC(=O)NCC2(Sc3ccccc3)CC2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C(=O)N2CCc3nc(NC(=O)c4cccs4)sc3C2)cc(OC)c1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CC[C@@H](CN2CCOCC2)[C@@H]1O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(Br)c1
Fragment 2: [1*]C(=O)CC[8*]
### Response:
Cc1ccc2[nH]c(SCc3noc(CCC(=O)Nc4cccc(Br)c4)n3)nc2c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNC(=O)c1cc(N(C)C2CCC(=O)CC2)cc[nH+]1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCS(=O)(=O)CCNC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccc(OCC(=O)NNC(=O)NC2CC[NH+](C)CC2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1c(Nc2ccccn2)cc(Cl)c2nonc12
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)NC(C(N[C@@H](c1ccc(cc1)C)C1CC1)=O)=O)C(NC1CC1)=O
### Response:
Cc1ccc([C@H](NC(=O)C(=O)Nc2ccc(C(=O)NC3CC3)cc2)C2CC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC1(C)OCCO1
Fragment 2: [14*]c1nc2ccccc2[nH]1
### Response:
CC1(Cc2nc3ccccc3[nH]2)OCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C2N=N[C@@H](C=2)C(=O)N/N=C/c2ccc(C)cc2)ccc(OC)c1
### Response:
COc1ccc(C2=C[C@@H](C(=O)N/N=C/c3ccc(C)cc3)N=N2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccc(Br)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccccc1NCCn1nc2ccccn2c1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)O[3*]
Fragment 2: [16*]c1ccc([16*])c(C)c1
### Response:
COc1ccccc1NC(=O)[C@@H](C)Oc1ccc(C(C)C)c(C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@]1(C)CCC[NH2+]C1
Fragment 2: [5*]NCc1ccc([14*])o1
### Response:
C[C@]1(C(=O)NCc2ccc(C(=O)[O-])o2)CCC[NH2+]C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2cccc(C[NH2+]C[C@@H]3CN(CC3)c3ccccc3)c2ncc1
### Response:
c1ccc(N2CC[C@H](C[NH2+]Cc3cccc4cccnc34)C2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Nc1ccc(Oc2ccc3nccnc3n2)c(F)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@H](CCNC(=O)[C@]1(CC)N(C(=O)OC(C)(C)C)CCC1)C
### Response:
CC[C@]1(C(=O)NCC[C@@H](C)O)CCCN1C(=O)OC(C)(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc([C@H]2[C@@H](N(C3CCSCC3)[C@@H](CO2)C)C)cc1
### Response:
C[C@@H]1CO[C@@H](c2ccccc2)[C@H](C)N1C1CCSCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1[C@H](NC(NCc2n3CCCCc3nn2)=O)C(CC)([C@H]1OC)CC
### Response:
CCC1(CC)[C@@H](NC(=O)NCc2nnc3n2CCCC3)[C@@H](C)[C@@H]1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(C(=O)N2Cc3nc(-c4ccccc4)sc3C2)c1)c1ccsc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CCC(F)(F)F)Cc1c(Cl)nc2ccccn12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC[C@](C)([C@@H](O)C1CCCC1)[NH+]1CCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CCC(C[NH3+])CC1
Fragment 2: [5*]Nc1nc2ccc(Cl)cc2s1
### Response:
[NH3+]CC1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C)c(S(C)(=O)=O)c1
Fragment 2: [1*]C(=O)N1CC[NH+]([5*])CC1
### Response:
Cc1ccc(NC(=O)N2CC[NH+](CCC(C)C)CC2)cc1S(C)(=O)=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1Cl
Fragment 2: [5*]N1CCOCC1
### Response:
O=C(Nc1ccc2nc(SCC(=O)N3CCOCC3)sc2c1)c1ccccc1Cl |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cc2c(cc1C)[n+](CC(=O)c1cccc([N+](=O)[O-])c1)cn2Cc1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1c(/C=C/c2cccc[n+]2C)c2ccccc2n1Cc1ccccc1F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccc(NC(=S)Nc2ccc(C)c(C)c2)c(C)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)c1cc(C)ccc1O
Fragment 2: [8*][C@H](C)COC
### Response:
COC[C@@H](C)n1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC(F)(F)F
Fragment 2: [4*]C[C@@H]1CC=CCC1
### Response:
O=C(NCC(F)(F)F)[C@H]1CCCN(C(=O)NC[C@@H]2CC=CCC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCc1nn(C)cc1C(=O)O[C@@H](C(=O)OC)CC
### Response:
CCc1nn(C)cc1C(=O)O[C@H](CC)C(=O)OC |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1ccc(NCc2ccc(C(C)C)cc2)c(C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1csc(-c2cccc(CN/C([O-])=N/S(=O)(=O)c3ccccc3)c2)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(cc(cc1)Cl)Cl)COc1cc(C[NH2+]C)ccc1
### Response:
C[NH2+]Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n12c3c(c4n(c(nn4)C)c1nnc2C)c1CC(C)([NH+](C)Cc1s3)C
### Response:
Cc1nnc2c3c4c(sc3n3c(C)nnc3n12)C[NH+](C)C(C)(C)C4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](CCOc1ccccc1F)Cc1nc2ccccc2o1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cn(CC(=O)Nc2ccc(C)cc2)c(CSc2ncccn2)cc1=O
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N)c1ccc(/C=C/C(Oc2ccc(cc2)NC(=O)C)=O)cc1
### Response:
CC(=O)Nc1ccc(OC(=O)/C=C/c2ccc(C(N)=O)cc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccn2c(CN3CC[C@H](NS(C)(=O)=O)C3)cnc2c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(S(=O)(=O)N2CCC(C(NCc3ccc4OCOc4c3)=O)CC2)cc1)N1C(CCC1)=O
### Response:
O=C(NCc1ccc2c(c1)OCO2)C1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[C@@H]1C[C@@H]([O-])C12CCN(C(=O)[C@H]1COc3ccc(F)cc3C1)CC2
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [5*][NH2+][C@H]1CC(=O)N([10*])C1
### Response:
Cc1nc(C(C)C)sc1[C@H](C)[NH2+][C@H]1CC(=O)N(C2CC2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc2ccc(C(=O)Oc3ccc(NC(=O)C4CC4)cc3)cc2nc1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [5*]NC1=NN=C(c2cc(C)n([9*])c2C)CS1
### Response:
Cc1cc(C2=NN=C(NCc3ccc(F)cc3)SC2)c(C)n1C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])CC#N
Fragment 2: [4*]Cc1ccccc1
### Response:
N#CCN(Cc1ccccc1)C(=O)CCNC(=O)c1ccoc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)c1c(F)cccc1F
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(CNC(=O)NCC[NH+]2CCC[C@H](C2)C)[NH+](Cc2ccccc2)C[C@H](C1)O
### Response:
C[C@@H]1CCC[NH+](CCNC(=O)NC[C@@H]2C[C@H](O)C[NH+]2Cc2ccccc2)C1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC1CCC(NC(=O)N(C)[C@@H](C)Cc2ccsc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccco1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc2oc(n(CC[NH+]([C@@H]3[C@@H](S(=O)(C)=O)CCC3)C)c2n1)=O
### Response:
C[NH+](CCn1c(=O)oc2cccnc21)[C@H]1CCC[C@@H]1S(C)(=O)=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(F)ccc1Br
Fragment 2: [14*]c1ccco1
### Response:
O=C(N[C@H](CO)c1ccco1)c1cc(F)ccc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS[C@H]1CC[C@@H](NC(=O)[C@H](C)NC(=O)c2cccs2)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c([C@H](N(C)C(=O)N(CC#C)CC(=O)[O-])C)ccc1
### Response:
C#CCN(CC(=O)[O-])C(=O)N(C)[C@H](C)c1cccs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1C[C@@H](C)NC(=O)N[C@@H]1CCCc2ccc(F)cc21
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]Nc1ccc(N[5*])cc1
### Response:
CCOC(=O)Nc1ccc(NC(=O)C2C[C@H](C)O[C@@H](C)C2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S(=O)(Nc2cc3[nH]nc(C)c3cc2)=O)ccc1OCC
### Response:
CCOc1ccc(S(=O)(=O)Nc2ccc3c(C)n[nH]c3c2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCc2ccccc21
Fragment 2: [16*]c1ccc(Cl)cc1Cl
### Response:
C[C@@H](NC(=O)NCC(=O)N1CCc2ccccc21)c1ccc(Cl)cc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(C)c1C
Fragment 2: [1*]C(=O)C[8*]
### Response:
Cc1cccc(NC(=O)Cn2nnc(-c3ccc(C(N)=O)cc3)n2)c1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(OC)c1
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
COc1ccc([C@H]2CCC[NH+]2CC(=O)N2CCC(Cc3ccccc3)CC2)cc1OC |
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