task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(Cl)ccc1CN(C)[C@@H](C)c1cnccc1
### Response:
C[C@@H](c1cccnc1)N(C)Cc1ccc(Cl)nc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccccn1
Fragment 2: [3*]OCC1CC[NH+]([5*])CC1
### Response:
Cn1cc(-c2nc(C[NH+]3CCC(COc4ccccn4)CC3)cs2)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)c1ccc(C)cc1C
Fragment 2: [4*]CCc1nncn1CC
### Response:
CCn1cnnc1CCNS(=O)(=O)c1ccc(C)cc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)oc(-c2ccc(NC(C(=O)N[C@@H](CCC(C)(C)C)C)=O)cc2)nn1
### Response:
Cc1nnc(-c2ccc(NC(=O)C(=O)N[C@H](C)CCC(C)(C)C)cc2)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(=O)Nc1ccc(C(=O)COc2ccc(C(N)=O)cc2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [5*]Nc1nnc(C)c(C)c1C#N
### Response:
Cc1nnc(NCc2ccccc2OC(C)(C)C)c(C#N)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(NC(=O)c1ccc(C(N)=O)cn1)c1c(Cl)cccc1Cl
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC[C@]1(C)CC(=O)NC(=O)[C@H]1CC(C)C
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCn1nnnc1CSCc1ccc(F)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc([C@@H]2CCCCCN2C(=O)Cn2ccccc2=O)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COC(=O)c1ccc(NC(=O)C2CN(C(=O)c3cc(C)on3)C2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1ccc(cc1)[C@@H]1N2C(=O)[C@H](CC)SC2=NC(C)=C1C(OCC(C)C)=O
### Response:
CC[C@@H]1SC2=NC(C)=C(C(=O)OCC(C)C)[C@H](c3ccc(OC)cc3)N2C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c(NC(=O)c2ncccc2OCC(F)(F)F)cccc1[N+](=O)[O-]
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC1(CNC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)COC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1c(=O)c2nc(C[NH+]3CCCCC3)[nH]c2n(C)c1=O
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(ccc1)Cl)N1C(C[C@@H](C1)C(N1CCOCC1)=O)=O
### Response:
O=C([C@H]1CC(=O)N(c2ccccc2Cl)C1)N1CCOCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1CN(CC(=O)N[C@@H](C)c2ccco2)CCO1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=c1oc2ccc(Cl)cc2cc1-c1nnc(-c2cccc(F)c2)o1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H](C(=O)[O-])c2ccccc2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1c(C)cnc(CN(C)C(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)c1C
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCC[C@@](C[NH3+])([C@H](O)c2ccc3ccccc3c2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCc1ccc(Cl)c(Cl)c1)c1ccncc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccnc1)c1c(ncn3nc(-c4cccs4)nc13)O2
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N1C[C@H](C(=O)Oc2cccc(NC(=O)c3ccccc3)c2)CC1=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC[C@@](C)(CO)NC(=O)Nc1ccc(N2CCc3sccc3C2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(CC(=O)NCCC[NH+]2CCCC[C@H]2C)cs1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)[C@@H]1CCCCC1(C)C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(N)c(cc1)Oc1ccc(C#N)cc1)C(F)(F)F
### Response:
N#Cc1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
C[C@H]1CN(C(=O)C(=O)NC[C@H](c2cccc(F)c2)N(C)C)c2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(S(N)(=O)=O)cc1S(C)(=O)=O
Fragment 2: [4*]C[C@@H]1Cc2ccccc21
### Response:
CS(=O)(=O)c1cc(S(N)(=O)=O)ccc1NC[C@@H]1Cc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1ccc(cc1NC(CCc1ccccc1)=O)Cl)(F)F
### Response:
O=C(CCc1ccccc1)Nc1cc(Cl)ccc1C(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1sc(-c2ccco2)nc1C(=O)OC[C@@H]1COc2ccccc2O1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H](C#N)C1(O)CCC(=O)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(N[C@H](C)c1ccccc1C)=C1C(=O)N(C)C(=O)N(C)C1=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+][C@@H](C(OC)OC)[C@H]1CCO[C@]2(CCOC2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccnc2nc(C(=O)N(CCC[NH+](C)C)Cc3ccccc3)nn12
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCCNC(=O)/C(C#N)=C/c1ccc(C#N)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1CS[C@@H](c2cccs2)N1Cc1cccnc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(-n2nc(SCC(=O)Nc3ccc(Cl)cc3F)ccc2=O)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@H]1C[NH2+]CC[C@]12CCO[C@H](C)C2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1[nH+]c(N2CCOCC2)ccc1NC(=O)NCc1cnn(C)c1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@@H]1CCC[C@H](C)[NH+]1CC(=O)Nc1ccccc1SC[C@@H](C)C#N
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(N)=O)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(N)c(SCc2c(Cl)cc(C)nc2Cl)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COCC[C@H](C)NC(=O)Nc1ccc2c(c1)C(=O)CCC2
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[4*]
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N1CCc2c(NCCOC(C)C)nc(C)[nH+]c2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1c(C)cc(c(c1)F)[C@@H](c1cc(F)ccc1)[NH2+]C
### Response:
C[NH2+][C@H](c1cccc(F)c1)c1cc(C)c(F)cc1F |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C(NCc1cccc(Br)c1)c1cn[nH]c1-c1cccc(Cl)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C)cc1[16*]
Fragment 2: [16*]c1cc(Cl)ccc1Cl
### Response:
Cc1ccc(-c2cc(Cl)ccc2Cl)c(C(=O)[O-])c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CN1C(=O)[C@H]2CCCN2C1=O)N[C@@H](c1ccccc1)c1cccs1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
NC(=O)C1(NC(=O)c2cncc(Br)c2)CCCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [1*]C(=O)c1ccc(CO[3*])o1
### Response:
CCn1nccc1CN(C)C(=O)c1ccc(COc2ccc3c(c2)OCO3)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1OCCCN1C(=O)/C(=N\O)c2c(Cl)cccc21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(Cl)ccc(c1)C(=O)N1C[C@H](CCC1)C(=O)N1CCN(c2cc(ccc2)Cl)CC1
### Response:
O=C(c1ccc(Cl)cc1)N1CCC[C@H](C(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)c2ccc(C[NH+]3CCNC(=O)C3)cc2)ccc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(Cc1cc(ncn1)NC(NC[C@@H]1[C@@H](C(C)(C)C)OCC1)=O)C
### Response:
COCc1cc(NC(=O)NC[C@H]2CCO[C@@H]2C(C)(C)C)ncn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCC1CCCC1)N1CCN(C(=O)c2sc3ccccc3c2Cl)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2noc(n2)C)cc(c(c1)C)S(=O)(=O)N1CCC[C@H](C(Nc2ccc(cc2)F)=O)C1
### Response:
Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)c2)no1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(F)c(Br)c2)C(C#N)=C(N)O3)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CS[11*]
Fragment 2: [16*]c1ccccc1Br
### Response:
C[C@H](NC(=O)CSC(C)(C)C)c1ccccc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O[C@H](COCCC12CC3CC(CC(C3)C1)C2)C[NH+]1CCSCC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(N2C(=O)[C@H]3CCC[NH+]3[C@@H]2c2ccc(C)cc2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[NH+]([5*])CC1
Fragment 2: [4*][C@H](C)C(=O)[O-]
### Response:
C[C@H](C(=O)[O-])[NH+]1CCN(C[C@H]2COc3ccccc32)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(F)ccc1/C=C1\SC(=S)N([C@H](C)[C@H]2CCCO2)C1=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(C)cc1-c1cncn1Cc1ccc2c(c1)CCCO2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CC)(NC(=O)C[C@@H]1CCC[NH2+]C1)C(=O)[O-]
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccccc1nc(s2)CCCC(N[C@H](C)CC)=O
### Response:
CC[C@@H](C)NC(=O)CCCc1nc2ccccc2s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1c2c(c3c4n(cnc3s2)nc(n4)-c2n(C)nc(C(F)(F)F)c2)CC[C@@H]1CC
### Response:
CC[C@H]1CCc2c(sc3ncn4nc(-c5cc(C(F)(F)F)nn5C)nc4c23)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1[C@H](C)CCC[C@@H]1C
Fragment 2: [5*]N1CC[C@@H]([15*])C1
### Response:
CC[NH+](CC)[C@@H]1CCN(CC(=O)N2[C@H](C)CCC[C@@H]2C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1cc(C[C@@H]2CCN(C(=O)C3(c4cccc(F)c4)CCC3)C2)cn1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
FC(F)(F)c1cccc(Nc2scc(-c3ccc(Cl)cc3)[n+]2CCc2ccccc2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCN1CCN(C(=O)N[C@@H]2C[C@H]2c2ccccc2Br)CC1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4)C3)c2)no1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)N(C[C@H]1CCCCO1)C(=O)/C=C/c1ccc(N2CCOCC2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1cc(CSCc2cccc(OC)c2)nc1NC(C)=O
### Response:
COc1cccc(CSCc2csc(NC(C)=O)n2)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(OCCN2C(=O)N[C@](C)(c3ccccn3)C2=O)ccc1C(C)C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [16*]c1ccccc1
### Response:
Cc1[nH+]ccn1CCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)OC)c(C)[nH]c(c1C)C(NCC(=O)Nc1c(c(F)c(F)cc1)F)=O
### Response:
COC(=O)c1c(C)[nH]c(C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](C)C[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])cn1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(n1nccc1NC(NC[C@H](c1cccnc1)C(C)C)=O)c1ccccn1
### Response:
CC(C)[C@H](CNC(=O)Nc1ccnn1Cc1ccccn1)c1cccnc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NS(=O)(=O)c1ccc(CCNC(=O)[C@@H]2CC(=O)N(C3CCOCC3)C2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(F)cc(C(=O)NCc2cccnc2-n2cccn2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])c1nc2c(C)cc(Cl)cc2s1
Fragment 2: [14*]c1nc2c(C)cc(Cl)cc2s1
### Response:
CCS(=O)(=O)c1ccccc1C(=O)N(CC[NH+](C)C)c1nc2c(C)cc(Cl)cc2s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN[C@@]1(C#N)CCC[C@H]([NH+]2CCC(C)(C)CC2)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1c(c(ccc1)NC(=O)CCC)C)c1cc(ccc1)NC(=O)NC(C)C
### Response:
CCCC(=O)Nc1cccc(NC(=O)c2cccc(NC(=O)NC(C)C)c2)c1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(C)(C)OC(=O)N1CC[C@H](C(=O)N2CC[C@H]([NH+]3CCCC3)C2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1ccccc1N[C@H](C)C[C@H]1CCCC[NH2+]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC(O[3*])CC1
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
Cc1ccc(OCCNC(=O)N2CCC(OCc3ccccc3)CC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [4*][C@@H](C)C(F)(F)F
### Response:
C[C@H](N1CCN(Cc2ccc(N3CCOCC3)c(F)c2)CC1)C(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COCCC(=O)N1CC[C@](Cc2ccccc2-c2ccccc2F)(C(=O)N(C)C)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
o1c([C@@H](NC(C(=O)Nc2c(cccc2)OC(C)C)=O)C)ccc1C
### Response:
Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccccc2OC(C)C)o1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)C[NH2+]C[C@@]1(c2ccccc2F)CC[C@H]1C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1ccc(C(=O)Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](OC(=O)Cc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCOC[C@H]1[13*]
Fragment 2: [3*]OCC
### Response:
CCOc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)cc1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)[C@@H]1CCCN(Cc2cc(C(N)=O)cs2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(OC)c1
Fragment 2: [5*]N[C@@H]([8*])C
### Response:
COc1ccc([C@@H](C)NC(=O)c2ccc(CSC)cc2)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCOc1ccccc1CN1C(=O)/C(=N\O)c2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CSc1cccc(NCc2cccc(C)n2)c1
### Response:
2 |
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