task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1cccc2c1OC[C@H](Cc1cc(NC3CC3)nc(N)[nH+]1)C2
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H]1N[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN1CCc2nc3ccccc3c(C(=O)N[C@H]3CCc4ccccc43)c2C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cccc(c1)NC(/C=C/c1cc(F)cc2COCOc21)=O
### Response:
Cc1cccc(NC(=O)/C=C/c2cc(F)cc3c2OCOC3)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c2c(C[NH+]3CCCC3)c(ccc2o1)O)C(=O)c1ccc(cc1)OC
### Response:
COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCCC4)c23)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1nc([C@H]2CCCN(S(=O)(=O)Cc3ccccc3)C2)ccc1)c1ccc(cc1)F
### Response:
O=S(=O)(Cc1ccccc1)N1CCC[C@H](c2cccc(Cc3ccc(F)cc3)n2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCC(C(=O)NCC[C@H](C)c2ccccc2)CC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@H]1C[NH+](C[C@H]1O)Cc1oc(cc1)-c1cccc(Br)c1
### Response:
O[C@@H]1C[NH+](Cc2ccc(-c3cccc(Br)c3)o2)C[C@@H]1O |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(CSC1CCCC1)Nc1cccc2ncccc12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cnc(-c2ccccc2)s1)N1CCO[C@H](c2ccccc2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC[8*]
Fragment 2: [15*]C1CCCC1
### Response:
C[C@@H]1CCN(C(=O)NCCC2CCCC2)C[C@@H]1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]([NH2+]C/C=C/c1ccccc1)c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(NCc1nc(-c2ccco2)no1)c1nccs1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@H](NC(=O)C[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cccn2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CS(=O)(=O)[C@H]1CCC[C@@H](NC(=O)N2CCC[C@@H]2c2cccc(F)c2)C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@H]1OC(=O)CC1)(N[C@@H](C)c1ccc(CC)cc1)=O
### Response:
CCc1ccc([C@H](C)NC(=O)[C@H]2CCC(=O)O2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H]1CCCC[C@H]1[S@](=O)CC
Fragment 2: [4*]Cc1c(C)cc(C)cc1C
### Response:
CC[S@@](=O)[C@@H]1CCCC[C@@H]1[NH2+]Cc1c(C)cc(C)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN([5*])[5*]
Fragment 2: [5*]NC(C)(C)C
### Response:
CC(C)N(CC(=O)NC(=O)NC(C)(C)C)Cc1ccc([N+](=O)[O-])cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc([C@H](C[NH3+])N2C[C@H]3CCC[NH+]3C[C@@H]2C)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[S@@](=O)[C@H]1CCCC[C@@H]1NC(=O)c1ccc(NC(=O)C2CC2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)CCC[C@H]2CC(=O)N[C@@H]1CCC[C@@H](C)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)n1nccc1NC(=O)Cn1cnc2c(cnn2C)c1=O
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C1/C(=C/c2cccc(Cl)c2)COc2cc3c(cc21)OCO3
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(F)cc(cc1[C@H](O)c1cc(F)cnc1)Br
### Response:
O[C@H](c1cncc(F)c1)c1cc(F)cc(Br)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CSc1nc(-c2cccs2)n[nH]1)Nc1ccccc1Oc1ccccc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH+]n(C)c(N(C)C)c1CN[C@@H]1CCCOc2ccc(F)cc21
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(/C=C/c1cccs1)c1ccc(NC(=O)c2ccco2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [8*]CC(C)C
### Response:
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)NC(C)C)[C@H]1c1cccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [6*]C(=O)NNc1cccc([16*])c1
### Response:
Cc1ccc(C(=O)NNc2cccc(C(F)(F)F)c2)cc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Oc1ccc2nccnc2c1)c1sccc1Br
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([C@@H]1N=CO[C@H]1C1CC1)N(CCc1c[nH]c2ccccc12)Cc1cccnc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccccc1
Fragment 2: [16*]c1ccccc1
### Response:
O=C1/C(=C/c2ccc(Cl)cc2Cl)SC(=S)N1Cc1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21
Fragment 2: [8*]CCOC
### Response:
COCCn1/c(=N/C(=O)CS(=O)(=O)c2ccc(C)cc2)sc2cc(C)c(C)cc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2c(cccc2cc1)CC(=O)N[C@@H](CCC)C
### Response:
CCC[C@@H](C)NC(=O)Cc1cccc2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc([C@H](NC(=O)c2ccc3nc(C)sc3c2)c2ccncc2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1cccc(NC(=O)C(=O)N[C@H]2C[C@@H]2C2CCCCC2)c1=O
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCC[C@H](CC)C(=O)N1CCS[C@@H]1c1cccs1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([7*])C#N
Fragment 2: [5*]NC(C)C
### Response:
Cc1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CC[NH+](CC1)[C@H](COC)C)CC(N[C@H]1CCCC[C@H]1C)=O
### Response:
COC[C@H](C)[NH+]1CCN(CC(=O)N[C@H]2CCCC[C@H]2C)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(N2CCN(Cc3cc(C)no3)CC2)C(=O)N(CCC1)Cc1ccccc1
### Response:
Cc1cc(CN2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)on1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@H]1[C@H](NC(N[C@H](c2ccc(cc2)-c2cncnc2)C)=O)CCC1)O
### Response:
C[C@H](NC(=O)N[C@@H]1CCC[C@@H]1CO)c1ccc(-c2cncnc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1S/C(=N\c2ccc(F)cc2)NC1=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CN(CC[C@@H]2CSCC[NH2+]2)CC(C)(C)O1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CCCN1[5*]
Fragment 2: [16*]c1cc(C)oc1C
### Response:
Cc1cc([C@@](C)(O)CNC(=O)[C@H]2CCCN2C(=O)C2CCCC2)c(C)o1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Fc1ccc([C@@H](Cl)Cc2nc3ccccc3o2)c(F)c1F
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1cc(CCC(=O)Nc2cc(-c3ccncc3)n[nH]2)cn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1C(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H](CC)[C@@H](CC1)[NH2+]Cc1ccc(cc1)[N+]([O-])=O
### Response:
CC[C@H]1CCCC[C@H]1[NH2+]Cc1ccc([N+](=O)[O-])cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)[O-]
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [16*]c1ccn2ccnc2c1F
### Response:
Fc1c(C(F)(F)F)ccn2ccnc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCNC(=O)COc1ccc(CO)cc1Cl
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](CN/C(=[NH+]/C)NCc1ccsc1)[NH+]1CCc2ccccc2C1
### Response:
C/[NH+]=C(\NCc1ccsc1)NC[C@H](C)[NH+]1CCc2ccccc2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H]1CCCO1)N[C@H](c1ccccc1)c1ccc(F)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CC(=O)OC)C(=O)C1[C@H]2CCCC[C@@H]12
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(OC(C2CC=CC2)=O)c1)C(N(C)C)=O
### Response:
CN(C)C(=O)c1cccc(OC(=O)C2CC=CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)C=C(C(=O)Nc1cccc(NC(=O)C(C)C)c1)CO2
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C(NCCc1ccccn1)NC1CCN(C(=O)c2ccoc2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C[C@H](Oc1ccc(F)c(F)c1)C(=O)OCCc1cccnc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCSC
Fragment 2: [5*]NCc1ccc(C2=NN=C(N[5*])SC2)s1
### Response:
CSCCNC1=NN=C(c2ccc(CNC(C)=O)s2)CS1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cn(-c2ccccc2)nn1)N1CCCCCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
NC(=O)N1CCC[C@H](C(=O)N2CCC(C(=O)[O-])CC2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H](CO)C(C)C
Fragment 2: [3*]OC1CCCC1
### Response:
CC(C)[C@@H](CO)NC(=O)C(=O)Nc1ccc(OC2CCCC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCNC(=S)NC(=O)c1cc(OC)cc(OC)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1c(-c2ccccn2)nn(CCNC(=O)c2cccc(Cl)c2)c1=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(C[C@H]1C=CCC1)N1CCC[C@@H]1c1ccc(O)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+](CC)(C[C@@H]1CN(C(=O)[C@H](c2ccc3c(cccc3)c2)C)CC1)CC
### Response:
CC[NH+](CC)C[C@H]1CCN(C(=O)[C@@H](C)c2ccc3ccccc3c2)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1cc(Cl)c(Cl)cc1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(CNC(=O)C2[C@H]3CCCC[C@@H]23)cc(OC)c1O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(-n2nc(-c3ccco3)cc2NC(=O)CCCBr)[nH]c(=O)c1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)[C@H](NC(=O)c1ccc(F)cc1)C(=O)NNC(=O)c1ccncc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccc(Br)cc1F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COC(=O)/C(C#N)=C\Nc1cccc(O)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC([C@@H]([NH2+][C@H](C)c2nnn(c2)-c2ccccc2)C)C1
### Response:
C[C@H]([NH2+][C@H](C)c1cn(-c2ccccc2)nn1)C1CCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(N2CCc3nnc(C(C)C)n3CC2)c2sccc2n1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H](C)SC
Fragment 2: [1*]C(=O)C1CCN([5*])CC1
### Response:
CS[C@@H](C)C(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)c1cccnc1
Fragment 2: [12*]S(=O)(=O)c1cccnc1
### Response:
COc1cccc(N2C[C@@H](NS(=O)(=O)c3cccnc3)CC2=O)c1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COC(=O)C(C)(C)C[NH+]1CC[C@@H](C)C[C@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)c2ccccc2-c2nc(-c3ccccc3)no2)no1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1ccc(OC)c(CN2CCc3nc([C@@H]4CCCC[NH+]4C)ncc3C2)c1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC[C@@H](COC)NC(=O)C(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1N)-c1csc(n1)C
### Response:
Cc1nc(-c2ccc(N)cc2)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[4*]
Fragment 2: [1*]C(=O)CCN[5*]
### Response:
CC[C@@H](Cc1ccc(C)cc1)N(C)C(=O)NCCC(=O)N(C)C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NNc1ccc(C(F)(F)F)cc1)c1scnc1C1CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(S(C)(=O)=O)cc1
Fragment 2: [1*]C(=O)CS[11*]
### Response:
C[C@H](SCC(=O)Nc1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(CN(C)C(=O)[C@H](C)CCc2ccccc2F)no1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1nnn(c1)CC(=O)N)(N[C@H]1CCCc2cc(OC(F)F)ccc12)=O
### Response:
NC(=O)Cn1cc(C(=O)N[C@H]2CCCc3cc(OC(F)F)ccc32)nn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1c2ccoc2nc2c(OC)c(O[C@@H]3O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]3O)ccc12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(C(=O)NCCC)ccc1)CNC(c1ccc(cc1)-n1ccnc1)=O
### Response:
CCCNC(=O)c1cccc(CNC(=O)c2ccc(-n3ccnc3)cc2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nn(C)cc1C(=O)N(Cc1ccc(O)cc1)CC1CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCCC[C@@H]1ONC(c1c(N2CCC(C)CC2)ccc([N+]([O-])=O)c1)=O
### Response:
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NO[C@H]2CCCCO2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)NC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COC(=O)CCn1c(=O)cc(C(F)F)c2cn(Cc3ccccc3)nc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc([C@H](NS(=O)(=O)c2cccc(C(C)=O)c2)c2ccccc2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C(C)(C)C)cc1OC
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(C)cc1[C@H](C)[NH2+]Cc1cccc(C(N)=O)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C[C@@H]1CCC[NH2+]1)c1nccs1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1csc(-c2ccccc2Cl)n1)N1CCOC[C@@H]1CCO
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)c1ccnc(-n2cncn2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CS(=O)(=O)CCC(=O)c1ccc(F)cc1
### Response:
No |
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