task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([C@H](NC(=O)/C(=C/c2ccc(-n3cccn3)cc2)C#N)C)ccccc1
### Response:
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(-n2cccn2)cc1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H](C)CC[8*]
Fragment 2: [1*]C(=O)NNC([1*])=O
### Response:
C[C@H](CCC1CCCC1)NC(=O)NNC(=O)Nc1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1)[C@H]1CCCN(c2ccc3nnc(C(F)(F)F)n3n2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](C(N2CCC[C@@H]2c2cc[nH]n2)=O)CC=CC1
### Response:
O=C([C@@H]1CC=CCC1)N1CCC[C@@H]1c1cc[nH]n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)c1cccc(NC(=O)CSC2=NC(=O)[C@H]3SC(=S)N(c4ccccc4C)C3=N2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NC[C@H](O)c1ccco1)N[C@H](c1ccccc1)C1CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C([O-])c1cc(N2CCN(c3ccc(F)cc3)CC2)ccc1NC(=O)C1CCCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc2[nH]cnc2cc1)[C@H](c1ccccc1)NC(=O)[C@@H]1CN(C)CCO1
### Response:
CN1CCO[C@H](C(=O)N[C@@H](c2ccccc2)c2ccc3nc[nH]c3c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC(=O)NNc1ccc(C)c(Cl)c1
Fragment 2: [10*]N1C(=O)NC2(CCC(C)CC2)C1=O
### Response:
Cc1ccc(NNC(=O)CN2C(=O)NC3(CCC(C)CC3)C2=O)cc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(/C=c2\s/c(=C(/C#N)c3nnc4n3CCCCC4)n(-c3ccccc3)c2=O)cc1OC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nn(C)cc1NC(=O)C(=O)N[C@H](C)C(=O)NCc1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(C(=O)N2CCn3c(C)nnc3C2)c(C)n1Cc1ccco1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(OCCC1CC[NH2+]CC1)C1CCCC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N#Cc1cc(NC(=O)N2CC[C@H](C[C@@H]2C)C)ccc1OC(C)C
### Response:
CC(C)Oc1ccc(NC(=O)N2CC[C@@H](C)C[C@@H]2C)cc1C#N |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCNCC(=O)N[C@@H](C)Cc1ccsc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1cnc(CNc2ccccc2NC(=O)Cc2cccs2)o1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(C#N)c1[N-]S(=O)(=O)c1cc(N)cc(C)c1
### Response:
Cc1cc(N)cc(S(=O)(=O)[N-]c2ccccc2C#N)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@H](C(=O)N[C@H](C)c1ccc(-c2cncnc2)cc1)[NH+]1CCCCC1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1cccc(Cl)c1)c1cc(-c2cccc(Cl)c2)no1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)(c1cc(F)ccc1C[NH+]1CCN([C@@H](CO)CC)CC1)F
### Response:
CC[C@H](CO)N1CC[NH+](Cc2ccc(F)cc2C(F)(F)F)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccc(OC)cc1
Fragment 2: [5*]N1CCO[C@H](CC)C1
### Response:
CC[C@@H]1CN(C(=O)[C@H]2CC(=O)N(Cc3ccc(OC)cc3)C2)CCO1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(OC)c(N/C([S-])=[NH+]\N2CCOCC2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccc(NC(=O)[C@H](C)OC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=C)CN(C(=O)c1cn(nc1)C)CC=C
### Response:
C=CCN(CC=C)C(=O)c1cnn(C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(CCS(C)(=O)=O)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN[C@H](Cc1ccccc1F)C[NH+](C)C
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCCCc1ccccc1)C1CCN(C(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnn(CCC[NH+]2CCC[C@@H]2c2ccccn2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1[C@H](Nc2ccccc2O[C@H]2CCOC2)CCCN1Cc1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
S=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOc1cc(Cn2cc[nH+]c2)nc2nc(C(F)(F)F)nn12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Oc2ccccc2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(F)cc(C(=O)N[C@@H](C)c2ccc(NC(=O)C3CC3)cc2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)/N=C(/NC(=O)Nc1cccc2ccccc12)OC
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
OC[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccco1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1cn(CCNC(=O)CSc2sc(nn2)C)nc1
### Response:
Cc1nnc(SCC(=O)NCCn2cc(Cl)cn2)s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C[C@H](C)CNC(=O)N1C[C@H](C)[C@@H]1c1ccccc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC[C@@H](C)OC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)c(O)c(OC)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C=N/NC(=O)COc2cc(C)cc(C)c2)c(C)c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc([16*])c(OC)c1
Fragment 2: [15*][C@H]1CC(=O)NC2=NC(c3ccccc3)=NC(=O)[C@@H]21
### Response:
CCOc1ccc([C@H]2CC(=O)NC3=NC(c4ccccc4)=NC(=O)[C@@H]32)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccccc1/C=C\c1nc2ccccc2[nH]1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)c1ccc(NC(=O)[C@H]2CSCCC(=O)N2)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H](CS(=O)(=O)[N-]c1c(F)cc(Cl)cc1F)c1ccccc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)N[C@H](C)c2ccccc2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1Cl
Fragment 2: [5*]Nc1ncc([N+](=O)[O-])c(N)n1
### Response:
Nc1nc(NCCNC(=O)c2ccccc2Cl)ncc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCCn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1F
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@@H]([15*])C1
Fragment 2: [8*]Cn1nnc2c(O)nc(C)nc21
### Response:
Cc1nc(O)c2nnn(C[C@@H]3CCCN(C(=O)C4CCC4)C3)c2n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccnc1Cl)N1CCC(c2ccccc2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NN1CCCCC1)/C(=C/c1c([O-])on[n+]1-c1ccccc1)NC(=O)c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC[C@@H](NC(N)=O)C(=O)Nc1cc(OC)ccc1F
### Response:
6 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(OCC1CC1)c1ccccc1C(=O)c1ccc(F)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC(=O)N1CC1CC[NH+](Cc2ccn(C)c2)CC1
### Response:
Cn1ccc(C[NH+]2CCC(CN3CCCCC3=O)CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1ccc(cc1)NC(=O)N)c1cc2c([nH]cc2)cc1
### Response:
NC(=O)Nc1ccc(NC(=O)c2ccc3[nH]ccc3c2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH2+][C@@H](Cc1nc2ccccc2s1)c1cnn(C)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)(Cn1c(CN2CC=C(c3c[nH]c4ccc(OC)cc34)CC2)[nH+]cc1)F
### Response:
COc1ccc2[nH]cc(C3=CCN(Cc4[nH+]ccn4CC(F)(F)F)CC3)c2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1ccc2c(c1)[C@@H](C1CCOCC1)C(=O)N2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1nnc2c(NCCC[NH+]3CCN(Cc4ccccc4)CC3)nc3ccccc3n12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(CCC)N(C(NCc2cn(nc2)C)=O)CCC[C@H]1C
### Response:
CCC[C@@H]1[C@H](C)CCCN1C(=O)NCc1cnn(C)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1ccc(Cn2ccc(-c3cccc(-c4cncc5ccccc45)c3)n2)nc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1nnc([C@H]2CCCCC[C@@H]2[NH3+])n1-c1ccccc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CS(=O)(=O)c1ccc(NC(=O)Cn2c(-c3ccccc3)cc3ccccc32)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(OC)c1O
Fragment 2: [15*]C1CCCCC1
### Response:
COc1cccc(C(=O)NNC(=O)C2CCCCC2)c1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc([C@H](C)NC(=O)[C@H](SCc2cc(C)on2)C)c1)CC
### Response:
CCc1ccc([C@H](C)NC(=O)[C@@H](C)SCc2cc(C)on2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CN(C(=O)CCCn1ccnn1)[C@H](c1ccc(Cl)cc1)C(F)(F)F
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1ccc(-c2ncc(C[NH2+]Cc3csc(C4CC4)n3)s2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC1=Cc2cccc(OC)c2OC1
Fragment 2: [5*][NH+]1CC[C@]2(CCCN(C)C2=O)C1
### Response:
COc1cccc2c1OCC(C[NH+]1CC[C@]3(CCCN(C)C3=O)C1)=C2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1=C[C@@H](C)[C@H]2C(=O)N([C@H](Cc3ccccc3)C(=O)[O-])C(=O)[C@H]2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1[nH]nc(C2CC2)c1Cl)N1CC[C@@H]1c1ccc(Cl)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(OC)cc1
Fragment 2: [1*]C(C)=O
### Response:
COc1ccc(NC(=O)C[C@@H](C)S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(C)=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(C(C)(CNC(=O)c2cnn(c2)CC)C)cc1C(F)(F)F
### Response:
CCn1cc(C(=O)NCC(C)(C)c2cccc(C(F)(F)F)c2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC1([C@](C)(O)CCc2ccccc2)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(OC)c1
Fragment 2: [5*][NH+](CC)CC
### Response:
CC[NH+](CC)[C@@](C)(CC)C(=O)c1ccc(Cl)c(OC)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCc1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(Cc1ccccn1)C(=O)c1cn(C)nc1C(C)(C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1ccc(CN2CCc3c(F)ccc(F)c3C2)o1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCc1ccc2c(c1)CCO2)C(=O)Nc1cccnc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1nc([N+](=O)[O-])cn1CCC(=O)O[C@H](C)c1ccc(Cl)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1NC(c1scnc1C)=O)[C@H](C)NC(c1c(ncs1)C)=O
### Response:
Cc1ncsc1C(=O)Nc1ccccc1[C@H](C)NC(=O)c1scnc1C |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCc1nn(C)cc1C(=O)N[C@H]1C=CCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[NH+](C)CC1CCN(C(=O)[C@@](C)(N)C(F)(F)F)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H](C)CC[8*]
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
C[C@H](CCc1cccc(F)c1)C(=O)N1CCN(Cc2ccccn2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(S(=O)(=O)Nc2ccccc2-n2nc(C)cc2C)cc1NC(C)=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)NC(=O)c1cccc(NC(=O)Nc2ccccc2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C(=O)N2CCN(CC(C)(C)C[NH+](C)Cc3ccccc3)CC2)on1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)N2CCN([C@H](C(N[C@H](CCC)C)=O)C)CC2)occc1
### Response:
CCC[C@H](C)NC(=O)[C@H](C)N1CCN(C(=O)c2ccco2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CCC[C@H](NC(=O)CN2CCN(C(=O)N[C@@H](C)Cn3cncn3)CC2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cccc(NCc2ccc(CC(C)C)cc2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Nc1ccc(Cl)cc1SCCC(=O)NC1CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(-c2[nH]ncc2/C=C(\C#N)C(=O)NC2CCCCC2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(/C=C/[C@H]1CC=CCC1)Oc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C(=O)NCCc2nc3c(s2)CCCC3)oc2c1C(=O)CC(C)(C)C2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)/C=C1/SC(=S)N(c2ccc(Br)cc2)C1=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCc1ccc(C[C@@H](O)CC(C)C)nc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N[C@H](c1noc(n1)C)c1ccccc1OC)C[C@H]1CCC[C@@H](C1)C
### Response:
COc1ccccc1[C@H](NC(=O)C[C@H]1CCC[C@H](C)C1)c1noc(C)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1C=C[C@H]([15*])C1
Fragment 2: [12*]S(=O)(=O)c1ccc2c(c1)CCO2
### Response:
O=C([O-])[C@H]1C=C[C@H](NS(=O)(=O)c2ccc3c(c2)CCO3)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C[C@@H](C)CC[C@@H]1C)C(=O)Nc1ccccc1-c1ccncc1
### Response:
C[C@H]1CC[C@H](C)N(C(=O)Nc2ccccc2-c2ccncc2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCC1=NN(c2ccc(F)cc2)C(=O)/C1=C\NC[C@H]1CCCO1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)C(=O)N1CCC[NH+](C[C@H](O)COCc2ccccc2Cl)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1
### Response:
2 |
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