task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COCCn1cc(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)cn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCc1ccc(C(=O)NC(C)(C)c2ncc(C)s2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1ccc(C(=O)NC(C)(C)C#N)cc1Br
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
NC(=O)N1CCCN(C(=O)Nc2cc(Cl)ccc2Cl)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1n[nH]c2ccccc12
Fragment 2: [1*]C(=O)[C@H]([4*])C
### Response:
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1oc2ccccc2c1C
Fragment 2: [8*]C(F)(F)F
### Response:
Cc1c(C(=O)Nc2nnc(C(F)(F)F)s2)oc2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)n1ccc(CN(c2ccccc2F)S(=O)(=O)C(C)C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cnc(-n2nnc(C(=O)Nc3cccc(F)c3)c2C)s1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(-c2[nH]nc(C3CC3)n2)cc1NC(C(=O)N[C@@H](C)COC)=O
### Response:
COC[C@H](C)NC(=O)C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](C)C[NH+](C[C@H](NC(=O)N[C@H]2[C@@H](n3nccc3)CCCC2)C)C1
### Response:
C[C@@H]1CCC[NH+](C[C@@H](C)NC(=O)N[C@@H]2CCCC[C@@H]2n2cccn2)C1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(N2C(=O)C[C@H](Nc3ccc(OC(F)F)cc3)C2=O)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(F)cc2C)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(COCCCC(=O)N2CC[C@@H]3CCCC[C@@H]32)cc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[C@@H](Cc1cccs1)N(C)C(=O)c1ccc(CN2CCCC2=O)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCC2=C1[C@@H](CCC(C)C)N=N2)C([C@@H]1Cn2nnnc2C=C1)=O
### Response:
CC(C)CC[C@H]1N=NC2=C1CN(C(=O)[C@H]1C=Cc3nnnn3C1)CC2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1ccc(F)cc1)Nc1cccc(-c2cn3ccsc3n2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [9*]n1nc([14*])cc1[14*]
### Response:
O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NC12CC3CC(CC(C3)C1)C2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)Nc1nc(CC(=O)Nc2nc3c(C)cccc3s2)cs1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)c1cn[nH]c1S(=O)(=O)N[5*]
### Response:
CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccco1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1cccc(CCl)c1OC[C@H]1CSc2ccccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(OC)cc([C@@H](NC(=O)N(C)C2CCCCC2)c2nccn2C)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc2c(=O)c([16*])c(C)oc2c1
Fragment 2: [3*]Oc1ccc(Cl)cc1Cl
### Response:
Cc1oc2cc(OCC(=O)[O-])ccc2c(=O)c1Oc1ccc(Cl)cc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1c(C)nn(C)c1[14*]
Fragment 2: [6*]C(=O)OC
### Response:
COCC(=O)Nc1c(C)nn(C)c1C(=O)OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCC(C)(C)C[C@@H]1C
Fragment 2: [5*][NH2+][C@@H]1CCC(C)(C)C[C@@H]1C
### Response:
C[C@H]1CC(C)(C)CC[C@H]1[NH2+]C1CCN(S(=O)(=O)N2CCOCC2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NNC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccnc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](Cc1c[nH]nc1-c1ccccc1)C[C@@H](O)CN1CCOCC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)[C@@H](NC(=O)Cn1nc(-c2ccc3ccccc3c2)ccc1=O)C(=O)[O-]
### Response:
5 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc([C@H](C)Nc2ccc(C(N)=O)nn2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C)cccc1N1C(CS[C@H]1c1ccc(NC(c2ccc(F)cc2)=O)cc1)=O
### Response:
Cc1cccc(N2C(=O)CS[C@H]2c2ccc(NC(=O)c3ccc(F)cc3)cc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)CC[8*]
Fragment 2: [1*]C(=O)C1C[C@@H](C)O[C@H](C)C1
### Response:
C[C@@H]1CC(C(=O)N(C)CCc2nccs2)C[C@@H](C)O1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [1*]C(=O)c1ccc(C)cc1N[5*]
### Response:
CCCNc1cc(C)ccc1C(=O)N[C@@H](C)CC(C)C |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(-c2ccc(OC(=O)c3ccc(=O)[nH]c3)c(C)c2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCc1nsc(N2CCN(Cc3cccc(-n4cccn4)c3)CC2)n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccc(Cl)cc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
NC(=O)c1cc(NC(=O)NNc2ccccc2F)ccc1F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1F
Fragment 2: [1*]C(=O)C[4*]
### Response:
COC(=O)[C@H]1[NH+]=c2cc(C)ccc2=C1NC(=O)C[NH+]1CCN(c2ccccc2F)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(S(=O)(CC)=O)c(N)c(OCC)nc1
### Response:
CCOc1ncnc(S(=O)(=O)CC)c1N |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nnc2n1CCN(C(=O)[C@H]1CCCC[NH+]1CC(C)C)C2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc2c(c1)[C@]([NH3+])(CC[C@H]1CCCO1)CCC2
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1cc(C)c(NCc2cccc(OC)c2OC)cc1OC
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
OCc1cn2c(n1)OC(Cl)=CC2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(Cn1nc(nn1)-c1ccccc1)OC1CCCCC1
### Response:
O=C(Cn1nnc(-c2ccccc2)n1)OC1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)C[C@@H](C[NH+](C)C)NC(N1CCC([NH+]2CCCC2)CC1)=O
### Response:
CC(C)C[C@@H](C[NH+](C)C)NC(=O)N1CCC([NH+]2CCCC2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(C(N)=[NH2+])c1cn(c2c1cccc2)Cc1ccc(Cl)cc1
### Response:
NC(=[NH2+])Sc1cn(Cc2ccc(Cl)cc2)c2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cn1c(Cl)cnc1C[S@](=O)CCCc1ccc(Cl)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(Cl)ccc1NCc1c(C)n(C)n(-c2ccccc2)c1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)c2cccc(N)c2C1=O
Fragment 2: [15*][C@@H]1CSCCC1(C)C
### Response:
CC1(C)CCSC[C@H]1N1C(=O)c2cccc(N)c2C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1/C=C/C(=O)Nc1nc2n(n1)[C@@H](c1ccccc1)C[C@H](c1ccccc1)N2
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C)c(NC(=O)c2cc(=O)oc3cc(OC(C)C)ccc23)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(C(=O)N(C(C)C)C2CCCC2)c1F
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1[C@@H]1ON=C(C(Nc2cc3c(C(N)=O)n[nH]c3cc2)=O)C1
### Response:
NC(=O)c1n[nH]c2ccc(NC(=O)C3=NO[C@@H](c4ccccc4)C3)cc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(c1nnc(n1CC)-c1ccc2c(OCO2)c1)[C@@H](C)C(=O)Nc1nc(c(s1)C)C
### Response:
CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc2c(c1)OCO2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc2nc(CN3C(=O)OC(C)(C)C3=O)cn2c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCNC(=O)CO[C@@H]1CC[C@@H]([NH3+])C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(-c2ccncc2)nn2c(n1)c1c(C)c(C)n(-c3cccnc3)c1nc2
### Response:
Cc1c(C)n(-c2cccnc2)c2ncn3nc(-c4ccncc4)nc3c12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1COC[C@@]1(C[NH2+]C1CC[NH+](Cc2cccc(F)c2)CC1)O
### Response:
O[C@@]1(C[NH2+]C2CC[NH+](Cc3cccc(F)c3)CC2)CCOC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(OC(=O)N1CCN[C@@H](c2ccc(cc2)-c2ccccc2)C1)(C)(C)C
### Response:
CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(-c3ccccc3)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC1
Fragment 2: [1*]C(=O)C1=CC2=c3ccccc3=[NH+][C@@H]2C(c2ccc(OC)cc2)=N1
### Response:
COc1ccc(C2=NC(C(=O)NC3CC3)=CC3=c4ccccc4=[NH+][C@H]23)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1c2ccccc2C(=O)N1CCSc1cccc[n+]1[O-]
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCC(=O)[C@H]([15*])C1
Fragment 2: [8*]C(C)(C)C
### Response:
CC(C)(C)[C@@H]1CCC(=O)[C@H](CCC(F)(F)F)C1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nccc(c1)[C@H](NC(=O)Cn1nc(cc1N)C)c1ccc(Cl)cc1
### Response:
Cc1cc(N)n(CC(=O)N[C@@H](c2ccncc2)c2ccc(Cl)cc2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])C
Fragment 2: [1*]C(=O)CCC([1*])=O
### Response:
C[C@H](NC(=O)CCC(=O)N[C@H](C)[C@H]1C[C@@H]2CC[C@H]1C2)[C@H]1C[C@@H]2CC[C@H]1C2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1cc(Br)c2c(c1)[C@@H]([NH2+]C)CCC2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)/C=C(/C#N)C(=O)Nc1cccc(F)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1cc(NC2CC[NH+]([C@H](C)C(=O)NC3CCCC3)CC2)cc(OC)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2[nH]cc(CC(=O)Nc3cccc(N(C)C(C)=O)c3)c2c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1I)C1CCN(S(=O)(=O)c2ccccc2F)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(NS(=O)(=O)c2cc(-c3cc(C)no3)ccc2C)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C(=O)O[C@@H](C)[C@H]2CCOC2)nnn1-c1ccc(F)c(Cl)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1nc(N)sc1CCCNC(=O)[C@@H]1CN(C(=O)C1)c1cccc(C)c1
### Response:
Cc1cccc(N2C[C@@H](C(=O)NCCCc3nnc(N)s3)CC2=O)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
NC(=O)[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(Cl)c(Br)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSc1ccc(C(=O)/C=C/c2ccsc2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1nn(Cc2noc(C(=O)NC[C@H]3CCCO3)n2)c(C)c1Br
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(SC)c1
Fragment 2: [13*][C@@H]1CCCO1
### Response:
CSc1cccc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)NC[C@@H]2C[C@@H](O)C[NH+]2Cc2ccccc2)c(C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CNS(=O)(=O)c1cccc(C[NH2+][C@H](c2ccccn2)C2CCCC2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1cc(Br)ccc1NC(=O)[C@@H](C)[NH+](C)Cc1cccs1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1nc([C@H](C)Nc2nc(C(C)(C)C)nc3c2cnn3C)cs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CCO[C@@H]2CN(Cc3ccc(C#N)o3)C[C@@H]21
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@H](O)CNc1nc(C)c(CC(C)C)c(C)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(Cl)cc1NC(=O)C[C@H]1Cn2nc(C)nc2NC1=O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2ccccc2c1
Fragment 2: [7*]Cc1cnn(CC)c1
### Response:
CCn1cc(/C=C/C(=O)c2ccc3ccccc3c2)cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(=O)(N(CC)c1ccccc1)c1ccc(N2CCN(C(c3ccco3)=O)CC2)nc1
### Response:
CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(Cl)c(NC(=O)c2cc3cnn(C(C)C)c3nc2C)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)CC1CCN(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[C@H](C(=O)Nc1cc(Cl)ccc1Cl)n1cc(Br)cn1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC1CC1
Fragment 2: [15*][C@H]1CCO[C@]2(CCSC2)C1
### Response:
O=C(NCC1CC1)N[C@H]1CCO[C@]2(CCSC2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CS(=O)(=O)c1ccc(Cl)c(NC(=O)/C=C/c2cccc(F)c2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@H](CO)N(Cc1ccccc1)S(=O)(=O)c1cnn(C)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1COc2ccc(OC)cc2C1
Fragment 2: [5*]N1CC[S@@](=O)C(C)(C)C1
### Response:
COc1ccc2c(c1)C[C@@H](C(=O)N1CC[S@@](=O)C(C)(C)C1)CO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCN(C(C)=O)[C@@H]1c1cccc(n1)NCC1CCOCC1
### Response:
CC(=O)N1CCC[C@H]1c1cccc(NCC2CCOCC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cc2cccc([C@H]3CCCN3S(=O)(=O)c3cn(C)cn3)n2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cccc(NC(=O)N(C)[C@H](C)C(C)(C)C)c1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(C(C)C)(=O)[C@@H](/C([O-])=N/c1nc2ccc(cn2n1)F)C
### Response:
CC(C)S(=O)(=O)[C@H](C)/C([O-])=N/c1nc2ccc(F)cn2n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1[nH]c2ccccc2c1[C@H](C(=O)[O-])N1CCOCC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CS[C@H]1CC[C@@H](NC(=O)[C@@H]2CSCN2C(=O)CC(C)(C)C)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(oc1)/C=C(/C#N)C(=O)NCCCc1nc2c(cccc2)s1
### Response:
N#C/C(=C/c1ccco1)C(=O)NCCCc1nc2ccccc2s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@@H]([NH+]([5*])C)C1
Fragment 2: [4*]Cc1ccccc1
### Response:
CCCn1cc(CN2CCC[C@@H]([NH+](C)Cc3ccccc3)C2)c(C)n1 |
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