task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a amide group?
CS[C@@H](C)C(=O)NC(C1CC1)C1CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(COc1ccccc1)N1CCC[C@H](C(F)(F)F)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(N2CC3=C(C2=O)[C@H](c2cc(OC)ccc2OC)NC(=O)N3C)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCOC2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CO[C@H]1CCCC[C@H]1NC(=O)N(C)CCOc1ccccc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cnc([14*])nc1C
Fragment 2: [1*]C(=O)CC[8*]
### Response:
Cc1nc([C@@H]2CCCN2C(=O)CCc2ccc(N(C)C)cc2)ncc1C(=O)N1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(c2c(C)occ2)=O)CCN1C(Cc1ccc(cc1)[N+]([O-])=O)=O
### Response:
Cc1occc1C(=O)N1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccs1)[C@@H](NC(NCCNC(=O)C)=O)CC
### Response:
CC[C@H](NC(=O)NCCNC(C)=O)c1cccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC[8*]
Fragment 2: [1*]C(=O)c1ccncc1
### Response:
COc1ccc(CCNC(=O)c2ccncc2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1NC(=O)[C@@H](C)Nc1ccc(OC[C@@H]2CCCO2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC[C@H](C[NH2+]C)Cc1nc(C)cs1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccccc1[C@@H]1CCCN1C(=O)Nc1cccc(-c2nnco2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1cccc2c1C(=O)NC2)c1ncn(-c2ccccc2)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1Cl)S(N1CCC(=O)CC1)(=O)=O)Cl
### Response:
O=C1CCN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(Cc1ccccc1C)C(=O)NCCn1c(C)nc2ccccc21
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOC(=O)[C@H]1CCCN(C(=O)[C@H]2C[C@H](c3ccccc3)CN(C(=O)c3cccc(F)c3)C2)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)CCC(=O)c1ccc(F)cc1F
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O[C@H](COc1ccc(Cl)cc1)CSc1nccc(C(F)(F)F)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc([C@H](O)c2ccc(Cl)s2)c(F)cc1F
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(CN(C)Cc2ncnn2C)c1OC(F)F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cnc(Cl)cc1C
Fragment 2: [16*]c1cnc(Cl)cc1C
### Response:
Cc1cc(Cl)ncc1NC(=O)NCCc1cccc([N+](=O)[O-])c1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COC(=O)c1ccc(CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)o1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCO[C@@H]1[13*]
Fragment 2: [1*]C(=O)c1ccc2c(c1)NC(=O)CN2CC
### Response:
CCN1CC(=O)Nc2cc(C(=O)N[C@H]3CCO[C@@H]3c3ccccc3)ccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [14*]c1nc2n(n1)[C@H](c1ccc3c(c1)OCCO3)C(C(=O)OC)=C(C)N2
### Response:
COC(=O)C1=C(C)Nc2nc(-c3ccncc3)nn2[C@@H]1c1ccc2c(c1)OCCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])c1ccc(C)cc1
Fragment 2: [16*]c1ccc(C)cc1
### Response:
CC[C@@H](C(=O)N1CCN(CC)CC1)N(c1ccc(C)cc1)S(C)(=O)=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [6*]C(=O)N1N=C2CCCCC[C@@H]2[C@@]1([13*])O
### Response:
O=C(c1ccco1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(S(=O)(=O)c2cc(Br)ccc2Br)C[C@H](C)O1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCN(CC1)C([C@H](N[C@H](C)c1cc(cnc1)F)C)=O
### Response:
C[C@@H](N[C@H](C)c1cncc(F)c1)C(=O)N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(=O)Nc1c(N)cc2c3c(cccc13)C(=O)c1ccccc1-2
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1ccn2nc(-c3nnc(C[NH+]4CCSCC4)o3)cc2c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H](Cl)C(=O)NCC#CCOc1cccc2ccccc12
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)N[C@]([13*])(C)C1=O
Fragment 2: [16*]c1ccc([N+](=O)[O-])cc1
### Response:
COCCN1C(=O)N[C@@](C)(c2ccc([N+](=O)[O-])cc2)C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CCC2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ncnc(NCc2[nH]cc[nH+]2)c1N
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)c([C@H](C)[NH2+][C@H](CO)c2ccc(Cl)cc2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(CNc2ccc([N+](=O)[O-])c3cccnc23)c1)c1ccncc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1CCc2nc[nH]c2C12CC[NH+](Cc1cccc(OC3CCCC3)c1)CC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
N#C/C(=C/c1cc(Br)cs1)c1nc(-c2ccc(C#N)cc2)cs1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C=CCOc1ccc(-c2nc(C(=O)Nc3ccccc3)cs2)cc1OC
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN1CCN(C(=O)[C@H](C)[NH+]2CCCCC2)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C1CC(OC[C@H]2C[C@H]3CC[C@@H]2C3)CC[NH2+]1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CN(CC(C)(C)O)C(=O)c1cc2cc(N)ccc2o1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1ccc(-c2ccc3ccccc3n2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCn1/c(=N\C(=O)[C@H]2CCCCN2S(C)(=O)=O)sc2cc(NC(C)=O)ccc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C12CC[C@H]3[C@H]([C@]2(C)CCC(C=1)=O)CC[C@]1([C@@H]3CC([C@H]1NC(=O)C)=O)C
### Response:
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(Cl)c(OS(=O)(=O)c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H](NC(N2C[C@@H](O[C@@H](C)C2)C)=O)CN(CC1)c1ncccn1
### Response:
C[C@H]1CN(C(=O)N[C@@H]2CCCN(c3ncccn3)C2)C[C@H](C)O1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
N#CC1=C(N)NC([S-])=C(C(N)=O)[C@H]1c1ccccc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)N(Cc1nc2ccccc2c(=O)[nH]1)C(=O)CSc1ccccc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnc(NC(=O)Cc2c(C)nn(-c3ccc(Cl)cc3)c2C)s1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](C(c1cnn(c1)C)=O)CCCC)(=O)OC
### Response:
CCCC[C@H](C(=O)OC)C(=O)c1cnn(C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+](CC)CC(=O)N(C)[C@@H]1CC[NH+](C)C[C@@H]1C
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1c(C)cc(C(=O)[C@@H]2CCC[NH+](Cc3nc(-c4ccccc4)no3)C2)cc1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1ccc(CN2C(=O)CCC2=O)o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc[nH+]c(N2CC[NH+]([C@@H](c3n(nnn3)C(C)(C)C)c3cccs3)CC2)c1
### Response:
CC(C)(C)n1nnnc1[C@@H](c1cccs1)[NH+]1CCN(c2cccc[nH+]2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(NC1CCCCCC1)N[C@H]1CCSc2c(F)cccc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*]NCC[C@H]([8*])O
### Response:
Cc1ccc(C(=O)NCC[C@@H](O)c2cccs2)cc1[N+](=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1ccc(NC(=O)CN2C(=O)C[C@H](c3ccccc3)Sc3ccccc32)cc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCN1C(=O)[C@@H](CC(=O)c2ccc(OC)cc2)S/C1=N\c1ccc(F)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[NH+]1CCN(c2cc(N3CCCCC3)c3c4c(onc24)-c2ccccc2C3=O)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+](C)CCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1ccc([N+](=O)[O-])cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(C)C[4*]
Fragment 2: [5*]NS(=O)(=O)c1cc(F)ccc1C
### Response:
Cc1ccc(F)cc1S(=O)(=O)NC[C@@H](C)C[NH+]1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Clc1ccc([C@H](Cc2ccccn2)[NH2+]C[C@H]2C[NH+]3CCN2CC3)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccccc1Cn1c([C@H]2CC(=O)N(C)C2)nc2ccccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)NC1CCC(C)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CC[NH+](CC(=O)NC(=O)Nc2ccccc2F)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CNC(=O)c1ccccc1NC(=O)c1ccc(SCc2cccnc2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(C(=O)C2=C([O-])C(=O)N(C)[C@H]2c2ccc(Cl)cc2Cl)cc1OC
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(ccc1)Cl)S(=O)(N1[C@@H]2[C@H](c3cc(C)ccc31)C[NH+](CC2)C)=O
### Response:
Cc1ccc2c(c1)[C@@H]1C[NH+](C)CC[C@@H]1N2S(=O)(=O)c1ccccc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC([C@@H](Cc2c(C)cccn2)[NH2+]CCC)C1
### Response:
CCC[NH2+][C@H](Cc1ncccc1C)C1CCCCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1csc(N2CCN(CCn3cncn3)CC2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)o1)N1CCCc2ccccc21
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC[NH2+][C@@H](c1ccc2c(c1)CCCO2)[C@]1(C)CCCO1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCc1nnc(N[C@@H](CC)c2ccc(S(C)(=O)=O)cc2)o1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC(=S)[S-]
Fragment 2: [4*]CCCC[NH3+]
### Response:
[NH3+]CCCCNC(=S)[S-] |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc(C(=O)N/N=C2/C(=O)N(CN3CCCC3)c3ccc(Br)cc32)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N1CCC(CC1)(O)c1ccc(C)cn1)c1cc(ccn1)N
### Response:
Cc1ccc(C2(O)CCN(C(=O)c3cc(N)ccn3)CC2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOC(=O)[C@H]1CCCN(c2ncnc(NNC(=O)c3ccccc3)c2N)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(C=C(C(=O)NCc3ccc(cc3)[N+](=O)[O-])CO2)cc(F)cc1
### Response:
O=C(NCc1ccc([N+](=O)[O-])cc1)C1=Cc2cc(F)ccc2OC1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1ccc(N2CCN(C(=O)CCc3n[nH]c(C)n3)CC2=O)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CCC1(C(F)(F)F)O)C(CCc1c2c(n(c1)C)cccc2)=O
### Response:
Cn1cc(CCC(=O)N2CCC(O)(C(F)(F)F)CC2)c2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C([C@H]2C[C@H]([C@H]3c4ccccc4C=C[NH+]32)C#N)=O)ccccc1
### Response:
N#C[C@@H]1C[C@H](C(=O)c2ccccc2)[NH+]2C=Cc3ccccc3[C@H]12 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC[C@@H](C)/C([O-])=N/S(=O)(=O)CCCF
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
NC(=O)c1ccc(C(F)(F)F)nc1NCC1(O)CCCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)CCO[C@H]1CC[NH+]([C@H]2C[C@@H](C)OC2=O)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1[C@@H]1[NH+]=C(c2cc(ccc2)OC)NC1=S
### Response:
COc1cccc(C2=[NH+][C@@H](c3ccccc3)C(=S)N2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(Cc2occc2)C[C@@H](C(=O)NCc2c(c(c(OC)cc2)F)F)CCC1
### Response:
COc1ccc(CNC(=O)[C@H]2CCC[NH+](Cc3ccco3)C2)c(F)c1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [8*]Cc1ccccc1
### Response:
O=c1cc(CSc2nnc(-c3cccs3)n2Cc2ccccc2)nc2sccn12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1ccc(C(OCc2cc(n3c(scc3)[nH+]2)=O)=O)cc1)(C12CC3CC(CC(C3)C2)C1)=O
### Response:
O=C(OCc1cc(=O)n2ccsc2[nH+]1)c1ccc(NC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNC(=O)c1cccc(NC(=O)NCCCSC)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1[C@H](Cc2ccccc2)[C@@H](O)C=CN1CCc1cc2ccccc2[nH]1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CCC1)C(=O)c1cccc(NC(c2cnc(C(C)(C)C)nc2)=O)c1
### Response:
CC(C)(C)c1ncc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C)c1NCC(=O)Nc1ccc2c(c1)OCO2
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc2cc([C@@H](O)[C@H](F)C(=O)[O-])ccc2c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H]2O[C@]23Cc2ccccc2C3=O)cc1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(OC(F)F)c(C(=O)N2CCSC2)s1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(NC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)cc(OC)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [9*]n1c([N+](=O)[O-])cnc1C
### Response:
CCc1ccc(C(=O)OCCn2c([N+](=O)[O-])cnc2C)o1 |
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