task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)cnn1-c1ccncc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[4*]
Fragment 2: [5*]N([5*])CC
### Response:
CCN(C(=O)CCSc1ccccc1F)[C@H]1CCS(=O)(=O)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [1*]C(=O)[C@@H]([8*])O[3*]
### Response:
C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]12C[C@H](Br)[C@](CC2)(C1)C(=O)NC[C@H]1CN(CCO1)CC(C)C
### Response:
CC(C)CN1CCO[C@@H](CNC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c1n(CC)c(C[NH+]1[C@H]([C@H](O)CC)CCCC1)n2
### Response:
CC[C@@H](O)[C@@H]1CCCC[NH+]1Cc1nc2ccccc2n1CC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCc1cnc(C)nc1N1CCC([NH2+]C[C@H](O)c2ccccc2)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNC(=O)NC(=O)[C@H](C)Nc1ccccc1CCC(F)(F)F
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [5*]N1CC[C@@H](S([12*])(=O)=O)C1
### Response:
CCNS(=O)(=O)[C@@H]1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[C@H]1C[C@H](NC(=O)N[C@@H]2CC[C@H](SC)C2)C12CCCC2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(CNS(=O)(=O)c2cccc(C#N)c2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cccc(NC(=O)CN(C[C@@H]2CCCO2)C(=O)Cc2ccccc2Cl)c1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])C(C)C
Fragment 2: [4*]Cc1ccccc1
### Response:
CC(C)N(Cc1ccccc1)C(=O)[C@H](C)S(=O)(=O)c1ccccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC[C@@H](C1=O)c1c2ccccc2n(C)c1
### Response:
Cn1cc([C@H]2CCCCCC2=O)c2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(c1ccccc1)C(CNc1ccc(cc1)Cl)=O
### Response:
CN(C(=O)CNc1ccc(Cl)cc1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H](O)C[8*]
Fragment 2: [5*]N1C[C@@H]2C[NH+]3CCCC[C@@H]3[C@@H]2C1
### Response:
O=[N+]([O-])c1cnn(C[C@H](O)CN2C[C@@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(C(=O)c2cc(Cl)cc3cccnc23)C[C@H](C)O1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1csc([C@H](NC(=O)N[C@H](C)c2nc(C(C)(C)C)no2)C2CC2)n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(CSc1ccc(F)cc1)N1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1Cc1cccc(F)c1)C(=O)N1CCCCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OCC(=O)N2CCCCCC2)c(ccc1C=O)OC
### Response:
COc1ccc(C=O)cc1OCC(=O)N1CCCCCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ccc(C(=O)N(C)[C@H](C)c2ccc(-n3cncn3)cc2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC1CC1
Fragment 2: [8*]CN1C[C@@H]([15*])CC1=O
### Response:
O=C(Cc1ccc(F)cc1)NNC(=O)[C@H]1CC(=O)N(CC2CC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(F)(F)(c1c2c(onc2C2CCN(C(CCn3nc(cc3)C)=O)CC2)nc(c1)C(C)C)F
### Response:
Cc1ccn(CCC(=O)N2CCC(c3noc4nc(C(C)C)cc(C(F)(F)F)c34)CC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccnn1C1CCCC1)c1ccc2c(c1)OCO2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]([4*])C
Fragment 2: [5*]NCc1ccco1
### Response:
C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCc1ccco1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1C/C(=N\OC(=O)c2cccc3ccccc23)c2ccc(O)cc2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C)ccc1OC(=O)[C@@H](C)NC(=O)c1ccoc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[NH2+]CC/C=C(\C1CCCCC1)C)C
### Response:
CCC[NH2+]CC/C=C(/C)C1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC(O[3*])CC1
Fragment 2: [1*]C(=O)[C@@H](C)CC
### Response:
CC[C@H](C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCc2c(sc3[nH]c(=S)n(CCc4ccc(F)cc4)c(=O)c23)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([C@H](Sc1nnc(-c2sccc2)n1-c1ccccc1)C)N1CC(=O)Nc2c1cccc2
### Response:
C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)N1CC(=O)Nc2ccccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)n1ccc(C(=O)NCC2(O)CCSCC2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Oc2ncccn2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@H](CNS(=O)(=O)CCC(=O)[O-])c1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(OC)c(CN(C)C(=O)c2ccc(O)c(Cl)c2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC[NH2+][C@@H]([C@@H]1CCCC[C@H]1CC)[C@@H]1CN2CCC[C@@H]2CO1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCOC2)c1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1nccn1Cc1ccncc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C[NH+]2CCC[C@H](C2)C(Nc2cc(ccc2)-n2cccn2)=O)ccc1C#CCCO
### Response:
O=C(Nc1cccc(-n2cccn2)c1)[C@@H]1CCC[NH+](Cc2ccc(C#CCCO)cc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C)c1cc[nH+]c(CN2S(C(C)(C)C2=O)(=O)=O)c1
### Response:
CNc1cc[nH+]c(CN2C(=O)C(C)(C)S2(=O)=O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=C2C(=O)N=C(c3cccc(NC(=O)C[NH+]4CCC(C(=O)N(C)C)CC4)c3)N=C2S[C@H]1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Nc1ccc(-c2ncc(-c3cccc(Cl)c3)cn2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)C(=O)Nc1cccc(CN[C@H](Cc2ccccc2)C(F)(F)F)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ncnn1C
Fragment 2: [16*]c1ccccc1
### Response:
Cn1ncnc1NC(=O)NCc1nc(-c2ccccc2)cs1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)c(CN2CCC[C@H](c3nncn3C3CC3)C2)c(C)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C(C)=O)c2)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCO[C@@H](C)c1nc(CNc2cccc(-n3nnnc3C)c2)cs1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[N+]1(C[C@H](O)COC(=O)C23CC4CC(CC(C4)C2)C3)CCOCC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)C[C@@H](C)[NH2+]CCC2=CCCC2)c(C)c1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1ncc(CNC(NCCC[NH+]2CCC(CC2)C)=O)cc1
### Response:
CC1CC[NH+](CCCNC(=O)NCc2ccc(Cl)nc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCCC1
Fragment 2: [3*]OC(C)C
### Response:
C[NH2+][C@H](c1cccc(OC(C)C)c1)C1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O
### Response:
CCOC(=O)C1=C(N)N(C)c2ccccc2[C@@]12C(=O)OC(C)=C2C(C)=O |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC(C)CN(CCC#N)C(=O)NC[C@@H]1CC[C@H](C(=O)[O-])O1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(OC)cc1OC
Fragment 2: [4*][C@H](C)[C@H](C)C(=O)[O-]
### Response:
COc1ccc(N[C@H](C)[C@H](C)C(=O)[O-])c(OC)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)c1cc(nc2n1ncc2C(=O)N1CCN(CC1)c1cc(ccc1)Cl)-c1ccc(OC)cc1
### Response:
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)c3n2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@@H]1c1ccc(C(C)C)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)Cn1ncnc1CC1(c2ccc(Br)cc2)C[NH2+]C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1C(=O)[C@@H]2[C@H]([NH+]=CN2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)N(C)C1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCCC[NH+]1[5*]
Fragment 2: [4*]C[C@@H](C)C#N
### Response:
CCN(C[C@@H](C)C#N)C(=O)[C@@H]1CCCC[NH+]1Cc1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1nc(Nc2c([C@@H]3CCCN(C3)C(=O)C)nccn2)nc(C)c1
### Response:
CC(=O)N1CCC[C@@H](c2nccnc2Nc2nc(C)cc(C)n2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2ccc(cc2cc1)OCC(=O)Nc1cc(Cl)c(NC(c2ccco2)=O)cc1
### Response:
O=C(COc1ccc2ccccc2c1)Nc1ccc(NC(=O)c2ccco2)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]1CCN([5*])C1
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
Cc1cnc(-c2cccc(NC(=O)C(=O)N[C@@H]3CCN(c4ccccc4)C3)c2)o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CNC(=O)NCc2sc3c(n2)cccc3)nnc2CCCCn21
### Response:
O=C(NCc1nc2ccccc2s1)NCc1nnc2n1CCCC2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1CCCNC(=O)CN1CCN(c2cccc[nH+]2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]Cc1nccn1-c1snc2ccccc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CC[C@H]([15*])C1
Fragment 2: [5*]N[C@H]1CC[C@@H]([15*])C1
### Response:
CN(C)c1ccc(Br)c(S(=O)(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CNC(c2c[n+](ccc2)[O-])=O)ccc(cc1)C(F)(F)F
### Response:
O=C(NCc1ccc(C(F)(F)F)cc1)c1ccc[n+]([O-])c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(cn1)C#CCCO)C(=O)N1CCCOCC1
### Response:
O=C(c1ccncc1C#CCCO)N1CCCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)cc(/C=C(\n2nnnc2C)C(O[C@H]2CCC[C@@H](C)C2)=O)cc1
### Response:
COc1cccc(/C=C(/C(=O)O[C@H]2CCC[C@@H](C)C2)n2nnnc2C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(C1=C([O-])C(=O)N(Cc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH]1c(nc2c(c1=O)c(cs2)-c1ccc(s1)C)CSc1nnnn1C
### Response:
Cc1ccc(-c2csc3nc(CSc4nnnn4C)[nH]c(=O)c23)s1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COCc1ccc(C(=O)N2CCC(C(=O)Nc3cccc(-c4ccco4)c3)CC2)o1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)c(OCCC(=O)O[C@@H]2CCSC2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1nc(C2CCC2)oc1C[NH+]1C[C@H](CC1)Nc1ncc(cc1)[N+]([O-])=O
### Response:
O=[N+]([O-])c1ccc(N[C@H]2CC[NH+](Cc3nnc(C4CCC4)o3)C2)nc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC1
Fragment 2: [9*]n1c(=S)[nH]c2ccc([16*])cc2c1=O
### Response:
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCC[NH+]1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@@H]([8*])C(C)C
Fragment 2: [9*]n1cc[nH+]c1
### Response:
CC(C)[C@@H]([NH2+]CCCn1cc[nH+]c1)c1ccc2c(c1)CCO2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOCc1ccccc1CNC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([nH]ncc1CNc1ccc(cc1)S(=O)(=O)CCC)N
### Response:
CCCS(=O)(=O)c1ccc(NCc2cn[nH]c2N)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C)[C@H](CCN([C@H]1C)c1ccccc1OC)[NH2+]C
### Response:
C[NH2+][C@H]1CCN(c2ccccc2OC)[C@@H](C)[C@@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH2+]1CCC[C@@H](C1)Nc1cc(nc(-c2cc(Cl)ccc2)n1)-c1cccnc1
### Response:
Clc1cccc(-c2nc(N[C@H]3CCC[NH2+]C3)cc(-c3cccnc3)n2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCN(CC1)C(C1C[C@H](C)O[C@@H](C)C1)=O)c1nc(CC)sc1
### Response:
CCc1nc(CN2CCN(C(=O)C3C[C@H](C)O[C@@H](C)C3)CC2)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1N[C@H]([13*])C(C)(C)S1
Fragment 2: [3*]OC(C)(C)C
### Response:
CC(C)(C)OC(=O)[C@@H]1N[C@H](C(=O)[O-])C(C)(C)S1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC([15*])CC1
Fragment 2: [4*]Cc1cnc([14*])s1
### Response:
CC(C)COC1CCN(Cc2cnc(-c3ccsc3)s2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccccc1N1CCN(CC1)S(CCC1CC1)(=O)=O
### Response:
Cc1ccccc1N1CCN(S(=O)(=O)CCC2CC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
Fragment 2: [4*]CCS(=O)(=O)c1ccccc1
### Response:
C[C@H]1c2[nH]c3ccccc3c2CCN1C(=O)NCCS(=O)(=O)c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@H](O)CNS(=O)(=O)c1c[nH]c2nccc(Cl)c12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(nn(C)c(C)c1)C(NCC[NH+](CC)CC)=O
### Response:
CC[NH+](CC)CCNC(=O)c1cc(C)n(C)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)O[3*]
Fragment 2: [9*]n1cccn1
### Response:
C=CCNC(=O)[C@@H](C)OC(=O)c1ccc(-n2cccn2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)CCc1ccco1)c1ccc(-n2ccnc2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CNC(=O)c2cc(COc3c(F)cccc3F)on2)cc1F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC1(C)C[NH+]=C(N2CCN(Cc3ncccc3C(F)(F)F)CC2)S1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c1[nH]nc2C(=O)N1CCN([C@@H](C(Nc2ccc3[nH]c([nH]c3c2)=O)=O)C)CC1
### Response:
C[C@H](C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1)N1CCN(C(=O)c2n[nH]c3ccccc23)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C)c1ccc(-c2nnc([C@H]3CCN(Cc4ccc(C(=O)[O-])cc4)C3)o2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(c(S(=O)(/N=C(\[O-])Cc3ccc(cc3)F)=O)cc1)cccn2
### Response:
O=S(=O)(/N=C(\[O-])Cc1ccc(F)cc1)c1cccc2ncccc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCCCC(=O)[O-]
Fragment 2: [5*]NS(C)(=O)=O
### Response:
CS(=O)(=O)NCCCCCC(=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCOc1cccc(C2C(C(=O)OC)=CNC=C2C(=O)OC)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CC[C@H]([15*])C1
Fragment 2: [5*]N(C)C[8*]
### Response:
CN(Cc1cc2ccccc2o1)C(=O)N[C@H]1CC[C@H]([NH+](C)C)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1nnnc1SCC(=O)N[C@H]1CCSc2ccc(F)cc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CCCC[C@H]1CS(=O)(=O)c1cc(C#N)ccn1
### Response:
3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.