task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)OCCCNC(=O)N[C@@H]1CCC[C@@H]1CO
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(C)c(OCC[NH2+]CCO)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(=c1/[nH]nc2ccccn12)/C(=O)[C@H](C)Oc1ccccc1C#N
### Response:
C[C@H](Oc1ccccc1C#N)C(=O)/N=c1\[nH]nc2ccccn12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC1(C[NH3+])CCC(C)CC1
Fragment 2: [15*]C1(C[NH3+])CCC(C)CC1
### Response:
CC1CCC(C[NH3+])(CN(C)C[C@@H]2CCC[NH+]2C)CC1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCCOc1ccc(CN2CCOC(C)(C)C2)cc1OC
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NNc1c(Cl)cc(Cl)cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC(CC)n1nccc1C(=O)N[C@@H](CO)c1ccco1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(NC(=O)c2nn(-c3ccc(CC)cc3)ccc2=O)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(Br)c(S(=O)(=O)N(C)Cc2ccc(Cl)cc2Cl)cc1OC
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCC([NH2+][C@@H](c2ccc(C)cc2)C2CC2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)N1CC[C@H](C)[C@H](O)C1)c1ccco1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1sc(c(C(N)=O)c1-c1ccccc1)NC([C@@H](Oc1cccc(Cl)c1)C)=O
### Response:
Cc1sc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)c(C(N)=O)c1-c1ccccc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(=O)n(CC(=O)N2CCCC2)c(-c2cccc(Cl)c2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](OCC[C@H]1CCCC[NH2+]1)c1cccs1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccsc1CN(C(c1cc2c(cc1)n(nn2)C)=O)CC[NH+](C)C
### Response:
Cc1ccsc1CN(CC[NH+](C)C)C(=O)c1ccc2c(c1)nnn2C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCc1cccc2c1C[C@H](C)[C@@H]2[NH3+]
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1ccc(OC(=O)[C@H]2CC(=O)N(Cc3ccc(C)cc3)C2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C2(CNC(=O)[C@H]3CCCCN3S(=O)(C)=O)CCCCC2)ccccc1
### Response:
CS(=O)(=O)N1CCCC[C@@H]1C(=O)NCC1(c2ccccc2)CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC(NC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H](O)C[8*]
Fragment 2: [8*]C(C)(C)C
### Response:
CC(C)(C)c1ccc(=O)n(C[C@H](O)COc2cccc([N+](=O)[O-])c2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]c(SCCC(=O)NCc2ccc(Br)s2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(C1CCN(S(=O)(=O)Cc2ccccc2Cl)CC1)N1CCN(c2ccccc2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CCCC1)c1ccc(NC(=O)c2cccc3ccoc23)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1noc(C)c1S(=O)(=O)N1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1csc(CN2CCCN(c3ccc(Cn4cc[nH+]c4)cn3)CC2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1cc[nH+]c1C[C@@]1(O)CSCCC1(C)C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)CC1CCCCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[C@H](S[C@H](C)c1cccs1)C(N)=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1N1CCN(C(=O)CC[C@@H]2CCCC[NH+]2C)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1cc2c(cc1[C@@H]1CCC[NH2+]1)OCC2
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(CC(NCc1ccc(cc1)C)=O)c1c2c(=O)n(C)c(=O)n(C)c2ncc1
### Response:
Cc1ccc(CNC(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1nnn(C23C[C@@H]4C[C@@H](CC(c5nc6c7cn[nH]c7ncn6n5)(C4)C2)C3)n1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=[N+]([O-])c1[nH]c(Br)nc1I
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cn(-c2ccccc2Cl)nc1NC(=O)N[C@@H](C)C1CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC(NC(=O)c2ccccc2)CC1
### Response:
6 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [5*]NC[C@@H]([8*])O
### Response:
CC(C)[NH+]1CCC(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cc(OC)c(NC(=O)C[C@H](C)c2ccccc2C)cc1F
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cn(c(n1)/C=C/C(N[C@H]1[C@@H](C)[C@H](OC)C1(CC)CC)=O)CC
### Response:
CCn1ccnc1/C=C/C(=O)N[C@H]1[C@@H](C)[C@H](OC)C1(CC)CC |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCOc1cc(C)ccc1NCc1ncn(-c2ccccc2)n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc([14*])cs1
Fragment 2: [5*]NCc1ccc([16*])cc1
### Response:
CC(=O)NCc1ccc(-c2csc(NC(=O)c3ccc(=O)n(C)n3)n2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC[C@@](C)(NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)[O-]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+](C)Cc3ccccc3)C2=O)cc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1cn(-c2ccccc2)nc1C(=O)N(C)[C@@H](C)c1ccc(F)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)[C@@H](NC(=O)N1CC(=O)Nc2ccccc21)C(=O)[O-]
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1nn(-c2ccccc2)c2sc(C(=O)NC[C@H](c3ccco3)[NH+](C)C)cc12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(CCNC(=O)c2ccc(OCC(F)F)nc2)cs1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC(=O)N[C@H]1C[C@H]2CCCc3cccc1c32
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc(c1)C(=O)N/N=C/c1oc(-c2c(cc(cc2)C([O-])=O)C)cc1)N(C)C
### Response:
Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)o1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)CN(c1ncc(Br)cc1C[NH3+])C1CCCC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(O[C@@H]2CCC[C@@H](S(C)(=O)=O)C2)c(CCl)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=[N+]([O-])c1ccc(CN2CC[NH+](Cc3cccnc3)CC2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@H](C)O
Fragment 2: [4*]Cc1ccccc1[16*]
### Response:
C[C@H](O)[C@@H]1CCCC[NH+]1Cc1ccccc1-n1cccn1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(C)[NH+]1CCN(CC(=O)NCCc2ccc(F)cc2)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(-c2nc(NCCN3CCOC3=O)ncc2-c2ccoc2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C12(OC[C@@H]([NH+]3CCOCC3)C1)CCN(CC2)S(=O)(=O)C
### Response:
CS(=O)(=O)N1CCC2(CC1)C[C@H]([NH+]1CCOCC1)CO2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](O)Cn1nc(C)nc1CSc1ncccn1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
NC(=O)c1ccc(C(=O)Oc2cc(F)cc(Br)c2)cn1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
C#CCOc1cccc(NC(=O)NCc2n[nH]c(=S)n2C(C)C)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(C)(C)c1noc(CCNS(=O)(=O)c2ccccc2)n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(Nc2nc(-c3cccc(Br)c3)cs2)cncc1
### Response:
Brc1cccc(-c2csc(Nc3cccnc3)n2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([C@@H]1CCCc2ccccc21)N(CCC(F)(F)F)CC1CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@H](OC)C1
Fragment 2: [1*]C(=O)N1CCC[C@H](OC)C1
### Response:
CC[S@](=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCC[C@H](OC)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([C@H](C)[C@H](C(C)(C)C)N[S@](=O)C(C)(C)C)[O-]
### Response:
C[C@@H](C(=O)[O-])[C@@H](N[S@](=O)C(C)(C)C)C(C)(C)C |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cc(OCCCn2c([C@@H]3CC(=O)N(C)C3)nc3ccccc32)ccc1Cl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@]12NC(=S)N[C@H](c3cc(Cl)ccc3O1)[C@@H]2C(=O)Nc1ccccc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C[C@H](C)CC[C@@H]1C(C)C)OC(=O)C[NH+](C)C1CC1
### Response:
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[NH+](C)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CC1
Fragment 2: [5*]N([5*])Cc1ccc(F)cc1
### Response:
Cc1ccc2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)C3CC3)cc2c1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
C[C@H]1CC[C@@H](C#N)[C@H](Sc2nccc([O-])n2)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC[NH3+])[NH2+]C[C@@]1(CCC[C@@]2([C@H]1CCc1cc(ccc21)C(C)C)C)C
### Response:
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]CCC[NH3+])CCC[C@@]21C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@]1(NC(=O)NCc2cccc(OCC(F)F)n2)CCOC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CC1)[NH+]([C@H]1CCc2ccccc12)CN1C(=O)C2(NC1=O)CCCCCC2
### Response:
O=C1NC2(CCCCCC2)C(=O)N1C[NH+](C1CC1)[C@H]1CCc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](c1ccc(F)cc1)N(C)C(=O)NC[C@H](C)N1CCOCC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CN1CCC[NH+](C[C@@H]2CN(C(=O)c3ccc(O)cc3)C[C@@H]2CO)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1[nH]c(=O)c(C(=O)N2CCN(c3ccccc3)C(=O)C2)c(C)c1C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Nc1ccc(F)c(F)c1)C2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)(C)CC(C)(C)NC(=O)c1ccc(-n2cnnc2)cc1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1ncc(C(=O)C(Cl)(Cl)Cl)c1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccsc1CN(C)S(=O)(=O)c1cccc(F)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc([14*])nc(Cl)c1
Fragment 2: [5*]N(C)C
### Response:
CN(C)c1cc(C(=O)Nc2cccc(Cl)n2)cc(Cl)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)NC(=S)Nc1cccc(Cl)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CCCC[C@H]1[NH2+]C[C@H](O)COc1ccccc1Cl
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2cnn(C)c2n1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [5*]NCCS(C)(=O)=O
### Response:
CS(=O)(=O)CCNC(=O)CCn1cnc2ccccc2c1=O |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)NC(=O)c1ccc2c(c1)NC(=O)CS2
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1[nH]c(-c2cccnc2)nc2c1C[NH+](Cc1ccc(F)cc1)CC2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1nc2sc3c(c2c(=O)n1CC)CCCC3
Fragment 2: [4*]Cc1ccc(F)cc1
### Response:
CCn1c(N(C)Cc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](NC(=O)[C@H](c1ccccc1)N(C)CC)C(=O)N1CCOCC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CO[C@]1(C)C[C@@H]([NH+](C)CCN2C(=O)CNC2=O)C1(C)C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(O[C@H](C)CNc2ccc3nnc(C(F)(F)F)n3n2)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1ccc(C(OC)=O)cc1)/C(=C\c1ccccc1)NC(=O)c1ccccc1
### Response:
COC(=O)c1ccc(NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)(C)OC(=O)N1CCC[C@@H](COS(C)(=O)=O)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(Cc2[nH]nc(C)c2Cl)CCN1c1nc([nH]c(c1)=O)N
### Response:
Cc1n[nH]c(CN2CCN(c3cc(=O)[nH]c(N)n3)CC2)c1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(F)cc(CNC(=O)Nc2cccc(-n3nnnc3C)c2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(C(=O)Nc2cccc(c2)C)CCN(C1)S(=O)(c1cc(n(c1)C)C(N)=O)=O
### Response:
Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nnc([14*])s1
Fragment 2: [12*]S(=O)(=O)c1ccc(F)c(Cl)c1
### Response:
Cc1ccccc1NC(=O)c1nnc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)c(Cl)c3)C2)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=C(C)CN(CC)C(=O)NCc1ccc(C[NH+](C)C)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)N2CCC(N3CCCC3=O)CC2)cc1[N+](=O)[O-]
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C#N)Oc1cc(CNC(=O)c2ccncc2F)ccc1OC
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC[C@@H](C[8*])C1
Fragment 2: [4*]Cc1c(CC)nn(C)c1OC
### Response:
CCc1nn(C)c(OC)c1C[NH+]1CCC[C@@H](Cc2noc(C)n2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[C@H](C)N1C[C@@H](C(=O)Nc2ccc3oc(COC)nc3c2)CC1=O
### Response:
1 |
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