task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCOC(=O)[C@H]1CC(=O)N(c2ccc3oc(-c4ccc(OC)cc4)nc3c2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)c1cccc(SCC#N)c1)C(=O)N1CCCC[C@@H]1C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1ncnn1C)C(=O)CSCc1ccccn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(Cc1ccc(F)cc1)NNC(=O)C1(c2ccccc2)CCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC(=O)[C@H](N[C@H](C)c1ccc(-c2cncnc2)cc1)c1ccc(F)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CNC(=O)c1ccccc1)N[C@H]1CCN(c2ccccc2)C1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]([8*])/C(N)=N/O
Fragment 2: [5*]N([5*])CC
### Response:
CC[C@H](C)CN(CC)C(=O)[C@@H](/C(N)=N/O)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(SCC(=O)N2CCCC2)c(C)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](c2cc[nH]n2)N(c2nc(C)cc(n2)C)C1
### Response:
Cc1cc(C)nc(N2CCC[C@H]2c2cc[nH]n2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1cccc(OCC(=O)NNC(=O)NC2CC[NH+](C)CC2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@H](C)COC
Fragment 2: [10*]N1C(=O)N[C@@]2(CCCc3ccccc32)C1=O
### Response:
COC[C@@H](C)n1c(C)cc(C(=O)CN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)c1C |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Clc1cc(C[NH2+]C[C@@H]2CN(Cc3ccccc3)CCO2)cc2c1OCCO2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2oc3C(=O)N([C@@H](c4cc(OC)c(OC)cc4)c3c(c2ccc1)=O)CCCN1CCOCC1
### Response:
COc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CNC(=O)c2ccc3c(c2)CN(S(=O)(=O)c2cccc(C)c2)CCO3)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCn1cc(CN2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1C#N
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc([C@@H](C(=O)N(CC(=O)[O-])C2CC[NH+](C)CC2)N(C)C)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1=[N+](CCC1)c1cccc(CNC(=O)N2CCC(CC2)(C(=O)OCC)C)c1
### Response:
CCOC(=O)C1(C)CCN(C(=O)NCc2cccc([N+]3=CCCC3)c2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CSc1ccc(-c2nc(CN3CCO[C@H](C[NH3+])C3)c(C)o2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)C(c1ccc(cc1)NCc1ccc(Cl)o1)=O
### Response:
COC(=O)c1ccc(NCc2ccc(Cl)o2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccnc2c1nc(CCl)n2-c1ccsc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCc1n[nH]c([C@@H]2CN(C(=O)c3ccc4c(c3)nnn4C)CCO2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N([C@H](C)CN(C1)C(OC(C)(C)C)=O)C1CCSCC1
### Response:
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCSCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [10*]N1C(=O)[C@H]([13*])S/C1=N\c1ccccc1
### Response:
O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCO)C1=O)Nc1ccc(C(=O)[O-])cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)[NH+](C)CC(=O)N1CCNCC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH2+]1[C@@H]2CC(C[C@H]1CC2)CC(=O)N[C@H]1c2c(occ2)CCC1
### Response:
O=C(CC1C[C@H]2CC[C@@H](C1)[NH2+]2)N[C@@H]1CCCc2occc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSC1[NH+]=c2ccccc2=[NH+]1)Nc1ccc(Br)cc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(NCCCO)[C@H]1C[C@H]2CCCC[C@H]2[NH2+]1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1cc(OC[C@@H]2CO2)cc2c1C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [5*]Nc1ccc([16*])cc1
### Response:
COc1ccc(CC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnc(C(N2CCCC[C@@H]2[C@H]2CCCC[C@@H]2O)=O)cn1
### Response:
O=C(c1cnccn1)N1CCCC[C@@H]1[C@H]1CCCC[C@@H]1O |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[NH2+][C@H](c1cccc(Cl)c1)[C@@H]1CCc2cccnc21
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1[C@@H](C)CC(=O)N1CCc2ccc([N+](=O)[O-])cc2C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[C@H]1CN(c2ncnc3c2oc2ccccc23)[C@H](CC)CN1C(C)=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(C(=O)NC2CC2)cc1NC(=O)C(=O)N[C@@H]1CC[C@@H]([NH+](C)C)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C(=O)O[C@H](C1)C)N1CCC(CC1)NC(Nc1ccc(cc1)F)=O
### Response:
C[C@H]1C[C@@H](N2CCC(NC(=O)Nc3ccc(F)cc3)CC2)C(=O)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCCN(C(=O)N2CCCCC[C@@H]2C[C@@H](C)O)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc(N2CCCC2)[nH+]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CC[C@@H]([15*])C1
Fragment 2: [1*]C(=O)N[5*]
### Response:
C[NH+](C)[C@@H]1CC[C@@H](NC(=O)N[C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(COC[C@H]1CCCCO1)N1CCCN(c2ccc(F)cc2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN1CCN(C(=O)CC[C@H]2NN[C@H](CCc3c[nH]c4ccccc34)O2)[C@@H](C)C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc2c(c1)C=C(C(=O)N(C)c1cccc(C#N)c1)CO2
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(c1noc2c1CCCCC2)N1CCC([NH+]2CCCCC2)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1c2cccc3cccc(c23)N1C[C@H](O)c1ccc(Cl)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]1CCCC[NH+]1[5*]
Fragment 2: [1*]C(=O)c1ccncc1Cl
### Response:
CCCC[NH+]1CCCC[C@@H]1CNC(=O)c1ccncc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [1*]C(=O)C[C@H]1c2ccccc2C=CN1[5*]
### Response:
COC(=O)C[C@H](NC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)O[3*]
Fragment 2: [5*]N[C@@H]1CCCN([5*])C1
### Response:
CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)c2ccccn2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CO)(CO)Cc1ccc(F)cc1Cl
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CNC(=O)N[C@@H]1CCC[C@@H]1CO)Oc1ccccc1F
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@H](C)c1noc([C@]2([NH3+])CCOC2)n1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1[C@@H](C)CC(=O)N1CCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN([5*])C
Fragment 2: [5*]Nc1ccc([16*])cc1
### Response:
CN(CC(=O)Nc1ccc(N2CCOCC2)cc1)C(=O)c1cccc(Cl)c1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH2+](C(C)(C)C)Cc1ccc(OC)c(OCc2nccs2)c1
### Response:
COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1cnc2c(SCc3cn4cccnc4n3)cccc2c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](C[C@H]1CCCCC[NH2+]1)Nc1ccccc1N(C)C
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1[C@@H](C)CC(=O)NCCCn1ccccc1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@]1([C@H](Cl)c2cc3[nH]c(=O)[nH]c3cc2Br)CCCO1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CC[NH+](CC1)[C@@H]1C[C@@H](CC)CC1)C(=O)[C@H]1OCCC1
### Response:
CC[C@H]1CC[C@H]([NH+]2CCN(C(=O)[C@@H]3CCCO3)CC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=Cc1cc(Cl)c(OCc2ccc(C(=O)[O-])cc2)c(Cl)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)C1(Nc2ccccc2)CC[NH2+]CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccc(C(=O)CSC(=O)N2C[C@H](C)O[C@@H](C)C2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1csc(N2CCCN(C(=O)[C@@H](C)n3cncn3)CC2)n1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1cccc(C)c1
Fragment 2: [4*]CC([7*])C(C)C
### Response:
Cc1cccc(/C=C(\C[NH2+]C(C)C)C(C)C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nccs1
Fragment 2: [1*]C(=O)c1ccc([16*])c(OC)c1
### Response:
COc1cc(C(=O)Nc2nccs2)ccc1OCC(=O)Nc1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccccn1)c1ccc(Cl)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCCCC1
Fragment 2: [4*][C@@H]([8*])c1ccccc1
### Response:
c1ccc([C@@H]([NH2+]C2COC2)C2CCCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1)C1=NC(C(F)(F)F)(C(C#N)=C(N1)C)C(F)(F)F)C
### Response:
CC1=C(C#N)C(C(F)(F)F)(C(F)(F)F)N=C(c2cccc(C)c2)N1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c(CCC(=O)N(C[C@@H]2CCCCO2)C(C)C)cnn1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCCC(CCC)/C([O-])=N/S(=O)(=O)c1ccc2c(c1)CCCO2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)n([C@@H]2CC[NH+](Cc3ccc4c(c3)OCCO4)C2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)C1=C(C)N(CCc2cccs2)C(=O)N[C@H]1c1cccc(C#N)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/[NH+]=C(/NCc1[nH+]ccn1CC(C)C)N1C[C@H]2CC=CC[C@@H]2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)c(OC)c1CNC(=O)c1cncc(-c2ccccc2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCCNC(=O)NC[C@@H]1CCC[NH+](C)[C@@H]1c1cccs1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccc(NC(=O)C2[C@H](c3ccc(c(c3)OC)OC)NC(=S)NC=2C)c(c1)C
### Response:
COc1ccc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccc(C)cc2C)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[NH+](Cc1ccccc1NC(=O)N1CCN(Cc2ccncc2)CC1)C1CCCCC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccccc1NC(=O)C[C@@H]1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)ccc(-c2nc(CNC(N(CC)CCO)=O)co2)cc1
### Response:
CCN(CCO)C(=O)NCc1coc(-c2ccc(C)cc2)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Cc1ccccc1)[NH+]1Cc2ccccc2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(CN[C@H](c2ccccc2)c2cccc(F)c2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1CC[NH+](CCOc2ccc(C(N)=S)cc2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C/C=N/NC(=O)COc1ccccc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c(ccc1C[C@H](c1cc(nc2ccccc12)C)O)Br
### Response:
Cc1cc([C@H](O)Cc2ccc(Br)s2)c2ccccc2n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN([5*])C
Fragment 2: [1*]C(=O)CC[8*]
### Response:
Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCn1cnc2ccccc2c1=O |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c2ncccc2c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc2c(s1)C(=O)CC(C)(C)C2
Fragment 2: [16*]c1ccccc1Cl
### Response:
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1nc2c(s1)C(=O)CC(C)(C)C2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1O[C@@H](CC1)CN(c1c(C#N)c(Cl)ns1)CCC(=O)OC
### Response:
COC(=O)CCN(C[C@@H]1CCCO1)c1snc(Cl)c1C#N |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC1(C)C(=O)NCC[NH+]1Cc1ccc(OCC(F)F)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](NC(=O)Nc1ccccc1S(C)(=O)=O)c1cccs1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(NCCC(N(CC#N)C)=O)cc(Cl)cc1)OC
### Response:
COc1ccc(Cl)cc1NCCC(=O)N(C)CC#N |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CN(Cc1csc(Br)c1)Cc1cc(N)cc[nH+]1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](C)[NH+]([C@H]1C)Cc1ccc(o1)Cl
### Response:
C[C@@H]1CC[C@H](C)[NH+]1Cc1ccc(Cl)o1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSCc1ccc(Cl)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(CCCn1ccnn1)NC[C@H](O)c1ccc2ccccc2c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCC(CC)(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[O-]
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(OC)c1
Fragment 2: [5*]N1CCCCC1
### Response:
COc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1ccc(-c2nnc(C[NH+](CCO)[C@H]3CCc4ccccc43)o2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]NCc1c[nH]nc1[14*]
### Response:
CO[C@H](CNCc1c[nH]nc1-c1ccc(F)cc1)c1cccs1 |
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