task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(OC)cc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
COc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccccc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCC[C@H](CC(=O)OC)NC(=O)c1cnc2ccccn12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](O)C[NH+](Cc1cscc1)CCOC
### Response:
COCC[NH+](Cc1ccsc1)C[C@@H](C)O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N\c1cccc(Cl)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [1*]C(=O)c1cncc([16*])c1
### Response:
CCc1nn(C)c(OC)c1CNC(=O)c1cncc(-c2ccccc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [15*]C1CCCC1
### Response:
CC(C)S(=O)(=O)c1cc2c(cc1NC(=O)CCC1CCCC1)n(C)c(=O)n2C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1C[NH2+]CCO1
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(C[C@H]1C[NH2+]CCO1)N(CCO)[C@H]1CCS(=O)(=O)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(oc1C(c1cc(C)ccc1OCC)=O)CC
### Response:
CCOc1ccc(C)cc1C(=O)c1ccc(CC)o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2c(c1)[C@H]([NH3+])[C@H](S(=O)(=O)CC(C)C)CC2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC1CCN(c2cccc(C(=O)NC)n2)CC1)C(=O)OC(C)(C)C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cncc(NC(=O)NC[C@@H](O)c2c(Cl)cccc2Cl)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(/C=C/C(=O)Nc2cccc(S(C)(=O)=O)c2)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@H](CO)NC(=O)CCC1CC[NH2+]CC1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [15*]C1CCCCC1
### Response:
CN(Cc1cccc(F)c1)C(=O)CCNC(=O)NC1CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCc1ccc([C@@H](C)[NH2+]C[C@@H](O)C2CCOCC2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CO[C@@H](CN1Cc1cn(CCC#N)nc1-c1ccccc1)C#N
### Response:
N#CCCn1cc(CN2CCO[C@H](C#N)C2)c(-c2ccccc2)n1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1cc(NCc2ccc3ccccc3c2)ccc1NC(C)=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Oc1cccc(-c2nc([C@H]3CN4CCC[C@@H]4CO3)no2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(S(=O)(=O)N(C)C)cc(NC(=O)CCc2ccco2)c1C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cc(CNC(=O)c2nn(c3COCc32)-c2ccccc2)c1)CC(=O)NC1CCCC1
### Response:
O=C(Cc1cccc(CNC(=O)c2nn(-c3ccccc3)c3c2COC3)c1)NC1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cc(C[NH2+][5*])ccc1OC
Fragment 2: [4*]Cc1ccc(OC)c([16*])c1
### Response:
COc1ccc(C[NH2+]C(C)(C)C)cc1OCc1nccs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cc(-c2ccc(Cl)cc2Cl)nc2c1c(C1CC1)nn2C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@]1(CNc2ncccc2Br)CCCO1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COCCOc1c(Cl)cc(NC(=O)N2CC[C@@H](C)[C@@H]2C)cc1Cl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOc1ccc2nc(NC(=O)c3cnn(-c4ccc([O-])nn4)c3C)sc2c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](CS(C)(=O)=O)NC(=O)N(C)Cc1ccc(Cl)c(F)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(-c2n[nH]cc2CN(CC(=O)N(C)C)CC(F)(F)F)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [1*]C(=O)[C@@H](C)C[8*]
### Response:
C[C@@H](Cc1ccccc1)C(=O)OCCc1cccnc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Oc2c(O1)ccc(Oc1c3c(ccs3)ncn1)c2
### Response:
c1nc(Oc2ccc3c(c2)OCO3)c2sccc2n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CCCN1[5*]
Fragment 2: [7*]C(C)c1ccccc1
### Response:
C/C(=C/C(=O)N1CCC[C@H]1C(=O)N(C)C)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COc1cccc(NC(=O)NC[C@](C)(O)c2ccc3c(c2)OCO3)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(Nc2ccc(C(N3CCC(C(=O)NC4CCCCC4)CC3)=O)cc2)=O)ccc(C)cc1
### Response:
Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCc1ccc(CCNC(=O)C(=O)Nc2cccc(SC)c2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)cc(Cn2cc(NC(CCC3CCCC3)=O)cn2)c1
### Response:
Cc1cccc(Cn2cc(NC(=O)CCC3CCCC3)cn2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
OCCCC[C@@H]1Nc2ccc(F)cc2[C@H]2OCCC[C@@H]12
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@]1(c2ccccc2Cl)NC(=O)N(CC(=O)NCCC2=CCCCC2)C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(sc2c1cc([N+](=O)[O-])cc2)C(=O)Nc1cc2c(cc1)OCCO2
### Response:
O=C(Nc1ccc2c(c1)OCCO2)c1cc2cc([N+](=O)[O-])ccc2s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(=O)c2CN(Cc2nc1C)C(Cn1c(c2n(ccc2)cn1)=O)=O)C
### Response:
Cc1nc2c(c(=O)n1C)CN(C(=O)Cn1ncn3cccc3c1=O)C2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(F)c(C(=O)OC)cc1NC(=O)[C@@H]1[C@@H]([NH2+]CC1)C
### Response:
COC(=O)c1cc(NC(=O)[C@H]2CC[NH2+][C@H]2C)ccc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccn2c(=O)c3cc(C(=O)Nc4ccc(Br)cc4)sc3nc12
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(C#N)c2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCO[C@H]1CCCN([C@@H]2Cc3ccc(OC)cc3[C@@H]2[NH3+])C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1sc(nc1CNc1cc(ccc1C)Br)[C@H](C)OCC
### Response:
CCO[C@@H](C)c1nc(CNc2cc(Br)ccc2C)cs1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCc1ccc(C(=O)Nc2cccc(NC(C)=O)c2)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(=O)N1CCc2cc(C(=O)N3CCO[C@H](c4cc(F)c(Cl)cc4Cl)C3)ccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1C(=O)CO[C@H](C(=O)NCCC[NH+](C)C)[C@@H]1c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(NC(=O)CSc2ncc(C(F)(F)F)cc2Cl)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COC(=O)c1sc(N2CCC[C@H]2[C@@H](C#N)c2ccccc2)nc1Cl
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1(C)O[C@@H]2[C@@H](O1)[C@H](O)O[C@H]2[C@H]1COC(C)(C)O1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)cc1OC
Fragment 2: [5*]N1COc2ccc3cc([16*])c(=O)oc3c2C1
### Response:
COc1ccc(-c2cc3ccc4c(c3oc2=O)CN([C@@H]2CCS(=O)(=O)C2)CO4)c(OC)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)NCC(=O)N1CCC(Cc2nn(C)cc2C(=O)Nc2nccs2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)CN(CC)C(=O)c1cncc(C#CCCO)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1cc(CNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)ccc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CSCC[C@@H]1NC(=S)N(c2cccc([N+](=O)[O-])c2)C1=O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]Nc1nc2nccc([16*])c2c(=O)[nH]1
### Response:
Cc1cccc(Nc2nc3nccc(-c4cccs4)c3c(=O)[nH]2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)c(C)s1
Fragment 2: [5*]N1C[C@H]2CC[C@@H]1C2
### Response:
Cc1nc(N2C[C@H]3CC[C@@H]2C3)sc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1C(Nc1ccc(c(c1)[N+](=O)[O-])F)=O)C(OC)=O
### Response:
COC(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH+]1cc(n(C2CC2)c1)CNCc1nc(C)no1
### Response:
Cc1noc(CNCc2c[nH+]cn2C2CC2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1cc(-c2nc(C[NH+]3CCC[C@H]3CC(C)(C)C)cs2)cn1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1[C@H](C)[NH2+]C[C@H]([S@@](=O)C)C)S(=O)(=O)NC
### Response:
CNS(=O)(=O)c1cccc([C@H](C)[NH2+]C[C@@H](C)[S@](C)=O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C)c1OCC(=O)Nc1nc(-c2cccs2)ns1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(CCNC(=O)Nc2cccn(Cc3ccccc3)c2=O)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C(=O)N(CC1)c1ccc(cc1)F)C(NCC[NH+](C)C)=O
### Response:
C[NH+](C)CCNC(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(COc1ccccc1Cl)NNC(=O)CC1CCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)(CNC(=O)N1CCN(Cc2ccncc2)CC1)[NH+]1CCCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc[nH]1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(CSc1nnc(-c2ccco2)n1-c1ccccc1)c1c[nH]c2ccccc12
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#CCSc1nnc(NC(=O)Nc2ccc(F)cc2)s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccc(N(C)C)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]c(C)c1-c1nc2c([nH]1)CC(C)(C)CNC2=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCS(=O)(=O)NCC(=O)N1CCO[C@@]2(CCc3ccccc32)C1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC1=C(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2cccc(Cl)c2)[C@H](C)N=N1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1)C1CCOCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C#N
Fragment 2: [1*]C(=O)c1c(C)cc(C)cc1C
### Response:
Cc1cc(C)c(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(C)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1C[C@@H](NCc2cnc(N(C)C)s2)CC[NH+]1Cc1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Fc1cccc(Cl)c1C[C@@H]1COCC[C@@H]1[NH2+]C1CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(C)OC(=O)[C@@H](C)CNC(=O)N1CCC(Nc2ccccc2F)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1[nH]c(nc1)[C@@H](Cc1nn(c2c1cccc2)C)[NH2+]CCC
### Response:
CCC[NH2+][C@H](Cc1nn(C)c2ccccc12)c1ncc[nH]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O
Fragment 2: [8*]CCC
### Response:
CCC[C@@H]1NC(=O)[C@H]2Cc3ccccc3CN2C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(=O)N(CCOc4ccccc4)CC3)cc2)n1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H](C#N)NC(=O)[C@@H](c1cccc(Cl)c1)C(C)C
### Response:
5 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@](C)([C@@H](NC)c1ccc(Cl)cc1)[NH+](C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1Cl)c1ccc(-n2cccn2)nn1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(c(C)s1)C)S(N(C)c1cc(ccc1)[N+]([O-])=O)(=O)=O
### Response:
Cc1cc(S(=O)(=O)N(C)c2cccc([N+](=O)[O-])c2)sc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc([C@H](C)NC(=O)CC(C)(C)C)cc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)[NH+]1CCC(N2CC[NH+](Cc3c(F)ccc(F)c3F)C[C@@H]2CCO)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-n2c(C)cn3c4c(=O)n(CC(C)=O)c(=O)n(C)c4nc23)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H](CC)[C@H]([8*])C
Fragment 2: [4*]CCC
### Response:
CCC[NH2+][C@H](CC)[C@@H](C)c1ncnc2c1CCCCC2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)CCOc1ccc(NC(=O)c2nccnc2N)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[O-]C(c1cc(N2C(S/C(C2=O)=C/c2c(C)[nH]c3c2cccc3)=S)ccc1)=O
### Response:
Cc1[nH]c2ccccc2c1/C=C1/SC(=S)N(c2cccc(C(=O)[O-])c2)C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(CC[C@H](C1)CNC(CSc1n(nnn1)C)=O)CCC
### Response:
CCC[NH+]1CC[C@@H](CNC(=O)CSc2nnnn2C)C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(=O)NCc1ccc(-c2csc(C3CC3)n2)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)NC(Nc1cccc(NC(c2occc2)=O)c1)=S
### Response:
O=C(Nc1cccc(NC(=S)Nc2ccccc2)c1)c1ccco1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)OCC(=O)N1CCN(c2nc(-c3ccccc3)nc3c2CCC3)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1ccc(Nc2ccc3nonc3c2[N+](=O)[O-])cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1cc(Cl)c(NC(=O)[C@H]2CCCN2C(=O)c2ccco2)cc1OC
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/C(=N/Nc1cc(Cl)ncn1)c1ccc(Cl)cc1
### Response:
2 |
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