task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1OCC(N1CCCC1)=O)NC(=O)c1cccc(c1)C
### Response:
Cc1cccc(C(=O)Nc2cccc(OCC(=O)N3CCCC3)c2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)N[C@@H]1CCCC[C@@H]1C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)ccc(c1)N1c2nnc(SCC(Nc3scc(n3)C)=O)n2CC1
### Response:
COc1ccc(N2CCn3c(SCC(=O)Nc4nc(C)cs4)nnc32)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(=O)[C@@H]2N(CCC2)S(=O)(c2ccc(cc2)F)=O)ccc(-c2nc3ccccc3o2)cc1
### Response:
O=C(Nc1ccc(-c2nc3ccccc3o2)cc1)[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSC1=NCCN1C(=O)c1ccc(OC(C)C)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@H](NC(=O)COc2ccc(F)cc2F)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(c(S(=O)(NCCCCl)=O)c(C)c1)C)C
### Response:
Cc1cc(C)c(S(=O)(=O)NCCCCl)c(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(OC(=O)[C@@]1(NC(C)C)C[C@@H](CC1)N1CCOC[C@@H]1C)C
### Response:
CCOC(=O)[C@]1(NC(C)C)CC[C@@H](N2CCOC[C@@H]2C)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1(C)C[NH2+]C1
Fragment 2: [8*]CC1(C)C[NH2+]C1
### Response:
CC1(Cc2ccc(Cl)s2)C[NH2+]C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(/C(=N/OCC(=O)NCc2ccccc2C)N)cccc1C(F)(F)F
### Response:
Cc1ccccc1CNC(=O)CO/N=C(\N)c1cccc(C(F)(F)F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1sc(N(Cc2cccnc2)C[C@@H]2CCCO2)nc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1CC(C[C@H](C)O1)C(Nc1ccc(-c2csnn2)cc1)=O
### Response:
C[C@@H]1CC(C(=O)Nc2ccc(-c3csnn3)cc2)C[C@H](C)O1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1CCN(c2cc(NC(=O)COc3ccc(C(C)C)cc3)ncn2)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])CC
Fragment 2: [4*]C[C@H]([8*])O
### Response:
CCN(Cc1nc(C)c2ccccc2n1)C[C@@H](O)c1ccc(C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1c(CCSc2oc(CSC)nn2)cccc1
### Response:
CSCc1nnc(SCCc2ccccc2Cl)o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[NH+]1CCC([C@H](c2ccc(cc2)Cl)O)CC1)C#N
### Response:
N#CCC[NH+]1CCC([C@@H](O)c2ccc(Cl)cc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCC[C@@H](C1)C(=O)OCC)(c1nc(c2ccccc2n1)[O-])=O
### Response:
CCOC(=O)[C@H]1CCCN(C(=O)c2nc([O-])c3ccccc3n2)C1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(NCC[C@H]1C[C@H]2CC[C@@H]1C2)c1cnn2cc(Br)cnc12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc([C@H]2CCCN2C(=O)c2[nH]c(C)c(C(C)=O)c2C)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1C(CCC(=O)Nc1cc(CC)ccc1)=O)Cl
### Response:
CCc1cccc(NC(=O)CCC(=O)c2ccc(Cl)cc2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(c(cc1C)C)OCC)S(=O)(=O)NC[C@H]1CCCO1
### Response:
CCOc1cc(S(=O)(=O)NC[C@H]2CCCO2)c(C)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(O)cc1
Fragment 2: [1*]C(=O)[C@@H]([4*])C
### Response:
COc1cccc2c(C)cc(S[C@@H](C)C(=O)Nc3ccc(O)cc3)nc12 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)[n+]1ccc(N(C)C)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccccc1=O
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=C(Cn1ccccc1=O)N1CCN(Cc2cccc(Cl)c2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(SC)(C)(C)CNC(N[C@@H]1CC(=O)N(C2CC2)C1)=O
### Response:
CSC(C)(C)CNC(=O)N[C@@H]1CC(=O)N(C2CC2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC1(NC(=O)c2ccc([N+](=O)[O-])cc2)C(C)=CC(=O)C=C1C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=S1(=O)C[C@@H](Nc2ccccc2)[C@@H](S(=O)(=O)[O-])C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(CCCC(=O)Nc2cc([N+](=O)[O-])ccc2O)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)C[C@H]1CCCCN1Cc1nc2ccccc2nc1C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(CCNC(=O)[C@H]1N2C(=O)c3c([C@H]2SC1)ccc(c3OC)OC)C
### Response:
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCCC(C)C |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H](NC(=O)C(=O)Nc1ccc(C#N)c(Cl)c1)C(C)(C)c1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CS[C@@H]1CC[C@H](Nc2nnnn2-c2ccc(C)cc2)C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)NCc1ccc(C(=O)NCC2(c3cccs3)CCCC2)o1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc(C)c(C)c3)o2)cc1OC
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC/[NH+]=C(/NC[C@H](C(C)C)[NH+]1CCC(C)CC1)N1CC[C@@H](O)C1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [1*]C(=O)C([7*])C#N
### Response:
CC1CCN(C(=O)/C(C#N)=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(S(=O)(=O)N(C)CC2CCCC2)sc1Br
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cc1ccccc1-n1c(C)nnc1SCC(=O)Nc1nc2ccc(F)cc2s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [5*]N[C@@H]1C[C@H](C)[NH+]([5*])C1
### Response:
Cc1ncc([C@H](C)N[C@@H]2C[C@H](C)[NH+](C3CC3)C2)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CN(C)c1ccc(/C=C(/C#N)C(=O)c2cccc(C#N)c2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(CSc1ncc2ccccn12)N[C@H]1CCCc2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](CNCc1ccc(Cl)nc1)[NH+](C)Cc1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc([C@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2[NH3+])o1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(CCO)c(C)c1C[NH2+]C[C@@H]1CCS(=O)(=O)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnc(-c2cccc(NC(=O)N3CCC[NH+](C(C)C)CC3)c2)o1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCc1ccc(cc1)C(F)(F)F)c1ccnc2OCOc12
### Response:
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccnc2c1OCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=O)[O-]
Fragment 2: [7*]Cc1cccc([16*])c1
### Response:
N#C/C(=C/c1cccc(OCC(=O)[O-])c1)c1nc2ccccc2[nH]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1cc2ccccc2nc1SCC(N)=O
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[NH+]1CCN(C[C@@H](C)CNC(=O)Nc2c[nH]nc2-c2ccccn2)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccccc1Oc1cc(Br)ccc1C[NH3+]
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1cccn2cc(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)[nH+]c12
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1[nH]c2cc(C(F)(F)F)ccc2c(=O)c1Br
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@H](CO)C1
Fragment 2: [16*]c1cc(C)[nH+]c2ccccc12
### Response:
Cc1cc(N2CCC[C@H](CO)C2)c2ccccc2[nH+]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(-n2ncc3c(O)nc(SCC(N)=O)nc32)c1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)Oc1cccc(NC(=O)C(=O)N2CC[C@@H]([N+]3=CCCC3)C2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccccc1NCC(=O)Nc1ccccc1Cl
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(c1c(c(cc(N)c1)F)C)(NCC(N)=O)=O
### Response:
Cc1c(F)cc(N)cc1S(=O)(=O)NCC(N)=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(Cc1ccc(Cl)s1)[C@@H](C)c1nc2ccccc2c(=O)[nH]1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCCN1C(=O)/C(=C\c2ccc(OC)c(OC)c2C(=O)[O-])S/C1=N\c1nccs1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC(CC)[C@@H](O)[C@H]1CCc2ccccc2C1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(O)c2c1N=C(O)CS[C@H]2c1cccnc1
Fragment 2: [15*]C1CCCCC1
### Response:
OC1=Nc2c(c(O)nn2C2CCCCC2)[C@H](c2cccnc2)SC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CC(=O)N(C)/C(=N\c2ccc(OC)cc2)S1
Fragment 2: [5*]Nc1ccc(F)cc1
### Response:
COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccc(F)cc3)CC(=O)N2C)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(Nc1nc[nH]n1)c1cccnc1Nc1cccc(F)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H]1CC[C@@H](C)[C@@](C[NH3+])(Nc2ccc(Cl)c(Br)c2)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CS(=O)(=O)c1ccc([16*])cc1
Fragment 2: [8*]CC(=O)[O-]
### Response:
O=C([O-])Cc1ccc(S(=O)(=O)C[C@H]2CCCO2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)=CC(=O)NCc1ccc(C(=O)NCc2cnn(C)c2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCOC(=O)[C@@]1([NH2+]C2CC2)CC[C@@H](SC(C)C)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(CC)C(=O)[C@H]1[C@H]([C@@H]([C@@](C)(CC1=O)O)C(=O)OCC)c1ccco1
### Response:
CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([O-])[C@@H]1[C@H]2C3([C@H](CC2)C[C@H]1C(=O)[O-])CC3
### Response:
O=C([O-])[C@H]1[C@H](C(=O)[O-])C[C@H]2CC[C@@H]1C21CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CN(CC1)C(=O)c1c(cc(Br)cc1F)F)C([O-])=O
### Response:
O=C([O-])[C@@H]1CCN(C(=O)c2c(F)cc(Br)cc2F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1=c2ccccc2=[NH+]C1)N1CCN(c2ccccc2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(N2C[C@@H](C(=O)NCC3CCN(C(=O)c4ccccn4)CC3)CC2=O)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CCC(O)CC1)N[C@@H]1CCN(c2c(F)cccc2F)C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(N)cc2c(c1)CCN(C(c1ccc(Cl)cn1)=O)C2
### Response:
Nc1ccc2c(c1)CN(C(=O)c1ccc(Cl)cn1)CC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccnc([14*])c1
Fragment 2: [3*]Oc1cc(CN[5*])ccn1
### Response:
C[C@@H]1CCC[NH+](CCNC(=O)NCc2ccnc(OC(C)(C)C)c2)C1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[NH+](C)Cc1cccc(C(=O)N[C@@H](C#N)c2ccc(F)cc2F)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1ccc(F)cc1
Fragment 2: [5*]Nc1cnn(C[8*])c1
### Response:
O=C(NCCc1ccc(F)cc1)Nc1cnn(C[C@@H]2CCCO2)c1 |
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:
C[C@@H](NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCc2ccccc21)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C)cc(C(=O)N[C@H](CO)Cc2c[nH]c3ccccc23)c1O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CSc1ccc(CN(C)C(=O)NC2C[C@H]3CCC[C@@H](C2)[NH+]3C)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [14*]c1nnc([O-])c2c1[C@H](c1ccc(Cl)cc1Cl)n1nnnc1N2
### Response:
[O-]c1nnc(-c2cccs2)c2c1Nc1nnnn1[C@H]2c1ccc(Cl)cc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@@H](C)O
Fragment 2: [5*]N1CCC[C@H]1[13*]
### Response:
CCc1ccc(O)c(C(=O)N2CCC[C@H]2C[C@@H](C)O)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)cc(NC(=O)[C@H]2CCCN(S(=O)(=O)Cc3ccc(Cl)cc3Cl)C2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccnc1
Fragment 2: [12*]S(=O)(=O)c1ccccc1
### Response:
O=S(=O)(c1ccccc1)N1CCC[NH+](Cc2ccc(-c3cccnc3)o2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@@]1(c2ccc3c(c2)OCCCO3)NC(=O)N(Cc2ccc(Br)cc2F)C1=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N(c1cncc(n1)C(=O)OC)C(C)C)CC(=O)[O-]
### Response:
COC(=O)c1cncc(N(CCC(=O)[O-])C(C)C)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@]1(CO)c2ccccc2O[C@H]1n1nnc2ccccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1sc(-c2cncn2C2CC2)nc1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(SCC)n1)C(Nc1cc(CCCC)n[nH]1)=O
### Response:
CCCCc1cc(NC(=O)c2ccc(SCC)nc2)[nH]n1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@H]1CC[C@H]([C@H](O)C2([NH+]3CCCC3)CCCC2)C[C@@H]1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([14*])on1
Fragment 2: [1*]C(=O)C1(C[8*])CCOCC1
### Response:
CC(C)NC(=O)C1(Cc2cc(-c3ccc(F)cc3F)no2)CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c(ccc1)C[n+]1c(NCc2cccs2)sc(cc1=O)C(=O)OC
### Response:
COC(=O)c1cc(=O)[n+](Cc2cccs2)c(NCc2cccs2)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H]2CCCN(C(=O)NC[C@@H]([NH+]3CCCC3)c3ccco3)[C@H]2CC1
### Response:
O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)N1CCC[C@H]2CCC[C@@H]21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1[C@H]2CCCC[C@@H]2CC[C@H]1C(OCc1cccc(Cl)c1)=O
### Response:
O=C(OCc1cccc(Cl)c1)[C@@H]1CC[C@H]2CCCC[C@@H]2N1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CN(C)C(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOC(=O)c1sc(/C=C/c2nc3c(s2)CCC3)nc1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1ccccc1
Fragment 2: [5*]Nc1nccn([9*])c1=O
### Response:
Cc1c(Cl)cccc1-n1ccnc(NCCc2ccccc2)c1=O |
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