task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](Nc1nc2ccc(Br)cn2n1)c1cccs1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c(N)[nH+]c2ccc(F)cc21
Fragment 2: [8*]Cn1c(N)[nH+]c2ccc(F)cc21
### Response:
CC1(C)C(Cn2c(N)[nH+]c3ccc(F)cc32)C1(C)C |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cn1nc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)ccc1=O
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H]2C(C#N)=C3N=C(N)c4c(sc5c4CCCC5)N3C3=C2C(=O)CCC3)cc1OC
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@H](c1ccc(F)c(c1F)F)C1CCCC=1
### Response:
O[C@@H](C1=CCCC1)c1ccc(F)c(F)c1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(C[C@H](C)C(=O)n2nc(C)c(Br)c2C)c(C)c1Cl
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CNC(=O)c1ccc(CN(Cc2ccco2)S(=O)(=O)c2cc(C)ccc2C)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccc(N2CCN(CC(=O)NCCCO)C2=O)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](CCCO)[NH2+][C@@H](C)c1cnccn1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CS(=O)C[8*]
Fragment 2: [16*]c1ccoc1
### Response:
O=[S@@](Cc1nc(-c2ccoc2)no1)Cc1cccnc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(Cc1cccc2cccnc12)N1CCOC[C@@H]1C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1ccc(cn1)CNC(N[C@H](c1cccc(c1)[N+](=O)[O-])CC)=O
### Response:
CC[C@H](NC(=O)NCc1ccc(OC)nc1)c1cccc([N+](=O)[O-])c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(N[C@H]1[C@H](CCCC1)C)=O)c1cc(c(C(NCC(C)C)=O)cc1)Cl
### Response:
CC(C)CNC(=O)c1ccc(NC(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OCC(Nc2c(Cl)cccc2)=O)c2c(ccc(Br)c2)ncn1
### Response:
O=C(COc1ncnc2ccc(Br)cc12)Nc1ccccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(NC(=O)CCn2c([S-])nnc2-c2cccs2)sc1C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Nc1c(-c2ccccn2)nsc1C(=O)NCc1ccc(C(F)(F)F)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
NC(=O)c1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1Cl
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(N2CCCC2)ncc1C(=O)Nc1cccc([N+](=O)[O-])c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCCOc1ccc(C(=O)N2CCC[C@@H](c3ccn[nH]3)C2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOC(=O)c1[nH]c(C)c(C(=O)/N=c2\[nH]c(C)c(C(=O)OCC)s2)c1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)CS(=O)(=O)[C@@H](C)C(=O)NC[C@@H](C)c1ccccc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]([8*])C#N
Fragment 2: [5*][NH2+][C@@H]1CCCC1(C)C
### Response:
CC1(C)CCC[C@H]1[NH2+]C[C@H](C#N)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC[NH+](CC)[C@H]1CCN(C(=O)C(=O)Nc2cccc(-c3nccs3)c2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C1C(=O)ON=C1c1ccc(Br)cc1
Fragment 2: [7*]Cc1ccc(C)cc1
### Response:
Cc1ccc(/C=C2\C(=O)ON=C2c2ccc(Br)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])Cc1ccco1
Fragment 2: [5*]N([5*])Cc1cc2ccc(C)cc2[nH]c1=O
### Response:
CCC(=O)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1SCC[NH+](Cc2cccc3cn[nH]c23)[C@H]1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCC1(CC1)c1ccccc1)Cc1csc(-c2ccccn2)n1
### Response:
O=C(Cc1csc(-c2ccccn2)n1)NCC1(c2ccccc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1cccc(C(=O)N[C@@H](C)c2nc3ccccc3n2Cc2ccc(F)cc2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)N[5*]
Fragment 2: [1*]C(=O)c1cccc(C)c1
### Response:
Cc1cccc(C(=O)N[C@H](C)C(=O)Nc2ccsc2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnccc1CNc1snc(c1C([O-])=O)C
### Response:
Cc1nsc(NCc2ccncc2)c1C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1c(=O)c(C=O)cc2ccccc21
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CN(C)C(=O)c2c(nc(o2)C)C)cc(c(OC(F)F)cc1)OC
### Response:
COc1cc(CN(C)C(=O)c2oc(C)nc2C)ccc1OC(F)F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(NCCCOc1c(cc(cc1)Cl)Cl)=O)(C)C1CCS(CC1)=O
### Response:
CN(C(=O)NCCCOc1ccc(Cl)cc1Cl)C1CCS(=O)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc2cc(F)ccc2s1
Fragment 2: [5*]N1CC[C@H]([15*])[C@@H]1C
### Response:
C[C@H]1[C@@H](C(=O)[O-])CCN1C(=O)c1cc2cc(F)ccc2s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)C2=C3C[C@H]([13*])OC[C@@H]3SC2=NC1=S
Fragment 2: [8*]C(C)C
### Response:
Cc1ccc(N2C(=O)C3=C4C[C@H](C(C)C)OC[C@@H]4SC3=NC2=S)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc([C@@H]2CCCCN2C(=O)COc2ccc(F)cc2)ncc1C(=O)N(C)C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@](C)([C@@H](N)c1ccccc1)[NH+]1CCCCC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+][C@@]1(CO)CC[C@@H](n2cc(C(F)(F)F)cn2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCNC(=O)[C@@H]1CCCN1C(=O)c1cccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc2c(c1)c(C)c(C(=O)N1CCCC[C@@H]1C[NH+](C)C)n2C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cnc2c(c1)c(C)nn2C
Fragment 2: [16*]c1ccc2ccccc2c1
### Response:
Cc1nn(C)c2ncc(NC(=O)COc3ccc4ccccc4c3)cc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cc1ccc([N+](=O)[O-])cc1NCC(=O)N[C@](C)(C#N)C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)NC1(C#N)CCCCC1)[NH+](C)CCOc1ccc(cc1)Cl
### Response:
C[NH+](CCOc1ccc(Cl)cc1)CC(=O)NC1(C#N)CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)CC[NH+]1CCN(C(=O)c2nc(C3CC3)n[n-]2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(COc1c(cc(cc1)Cl)C(=O)N)=O)(C)(C)C
### Response:
CC(C)(C)NC(=O)COc1ccc(Cl)cc1C(N)=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1ccc(NC(=O)c2ccc(OCC(F)F)nc2)cn1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCCC[C@@H]1CO
Fragment 2: [14*]c1cc2ccccc2o1
### Response:
O=C(NCCc1cc2ccccc2o1)N[C@@H]1CCCC[C@@H]1CO |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@@H]1n1cnc2c(=O)[nH]c(N)nc21
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+][C@@H](COC)[C@H]1CN(C(C)C)CCO1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCN[C@@H](Cc1ccccc1Cl)C[NH+](C)C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(=O)C1=C([O-])c2c(cccc2[N+](=O)[O-])/C1=N\c1ccc(Cl)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](CCc1cccc(F)c1)C(=O)NC1C[C@H]2CCC[C@@H](C1)[NH+]2C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1csc(n1)CN1[C@@H](CCC)C(=O)N[C@](C)(C1=O)CC
### Response:
CCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)N1Cc1nc(C)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCC[C@H]1[13*]
Fragment 2: [10*]N1CCNC1=O
### Response:
Cc1ccc(C(=O)N2CCCC[C@H]2c2ccccn2)cc1N1CCNC1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)c1cc(NC(C(C)C)=O)c(cc1)Cl)CC(C)C
### Response:
CC(C)CCNC(=O)c1ccc(Cl)c(NC(=O)C(C)C)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(Cl)c(CC)c1NC(=O)NCC[NH+]1CCC(OC)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])C[C@@H](NC(=O)C1CCN(C(=O)c2cccs2)CC1)c1cccs1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNC(=O)CN(CC)C(=O)[C@@H](C)OC
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1cc(C(=O)OCc2ccc(Cl)cc2Cl)c2c(C)nn(C)c2n1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [5*]N[C@H]1C[C@H](C)N([5*])C1
### Response:
COc1cc(C)c(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)cc1OC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(F)ccc1OC
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCn1c(NC(=O)CCl)nc2ccccc21
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C[NH2+]C2CC2)nc(s1)Br
### Response:
Brc1nc(C[NH2+]C2CC2)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Cl)cc2c(cc1)=[NH+][C@@H](C)C=2CCNC(=S)NC
### Response:
CNC(=S)NCCC1=c2cc(Cl)ccc2=[NH+][C@H]1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])c1ccccc1
Fragment 2: [1*]C(=O)C[8*]
### Response:
N#CCN(C(=O)COC(=O)CC12CC3CC(CC(C3)C1)C2)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cc(C)nc2c1c(=O)n(CC(=O)c1c(C)n(C)c3ccccc13)c(=O)n2C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CC(=O)N([10*])C1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
Cc1ccc(N2C[C@H](C(=O)N3CCN(c4ccccc4)CC3)CC2=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [8*]C[C@@]1([13*])CCC[NH2+]1
### Response:
CC(C)(C)[C@]1(Cc2csc3ccccc23)CCC[NH2+]1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc2noc(-c3ccccc3)c2cc1Cl
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C=C1c2c(C(N1CCC(=O)N(CC1CC1)c1ccccc1)=O)cccc2
### Response:
C=C1c2ccccc2C(=O)N1CCC(=O)N(CC1CC1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [6*]C(N)=O
### Response:
Cc1sc(NC(=O)C[C@H]2CCCO2)c(C(N)=O)c1-c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OCc2onc(C(=O)N(C)C[C@@H]3CCCCO3)c2)cc(cnc1)Cl
### Response:
CN(C[C@@H]1CCCCO1)C(=O)c1cc(COc2cncc(Cl)c2)on1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc([16*])cn1
Fragment 2: [4*][C@H](C)CCCC
### Response:
CCCC[C@@H](C)[NH2+]Cc1ccc(C(=O)[O-])cn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(CCNC(=O)c2ccncc2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(CCNC(=O)[C@H]2CC(=O)Nc3ccc(F)cc32)nc2c1CCCC2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)NCCc1nc2ccccc2[nH]1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Cc2nnc(n2CCC1)-c1[nH]cc(C(c2c(ccc(c2)C)O)=O)c1
### Response:
Cc1ccc(O)c(C(=O)c2c[nH]c(-c3nnc4n3CCCCC4)c2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cn([9*])nc1[14*]
Fragment 2: [5*]N1CCOCC1
### Response:
O=C(Nc1ccc(N2CCOCC2)nc1)c1cn(-c2ccccc2)nc1-c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(CNS(=O)(=O)Cc2ccc(C)cc2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)Cc1ccc([C@H](C)c2nn3c(-c4ccccn4)nnc3s2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(N2N=C(C(=O)N3CCN(Cc4cccs4)CC3)CCC2=O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(C)(C)C(=O)N2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H](CCO)CC(C)C
Fragment 2: [16*]c1ccccc1
### Response:
CC(C)C[C@H](CCO)CNC(=O)N1CCn2c(nnc2-c2ccccc2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1cc(Br)c(CCC(=O)Nc2cc(C)cc(C)c2)cc1OC
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c2c(N)c(C(N3CC[NH2+]CC3)=O)sc2cc1)F
### Response:
Nc1c(C(=O)N2CC[NH2+]CC2)sc2cccc(F)c12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)C1=C(C)N(C)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(-c2cccn3c(=O)n(C[C@H]4CCCO4)nc23)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)Nc1ccc(OC(=O)c2cc(C)n(-c3ccccc3)n2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC(C)(C)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cccc(Br)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1nn(C)c(C)c1CCN(C)S(=O)(=O)c1ccc(C(C)C)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1c([C@H](C[NH2+]CC)Cc2cccc(c2)Br)cccc1
### Response:
CC[NH2+]C[C@H](Cc1cccc(Br)c1)c1ccccc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H](C)(Cc1ccccc1)C(N[C@@H](CC)c1cc(ccc1)[N+](=O)[O-])=O
### Response:
CC[C@H](NC(=O)[C@@H](C)Cc1ccccc1)c1cccc([N+](=O)[O-])c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cn1ccnc1[14*]
Fragment 2: [16*]c1cccnc1
### Response:
CC(C)c1nccn1Cc1cc(C(=O)N[C@@H](c2cccnc2)C(F)(F)F)n[nH]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(CSC2=NC(=O)[C@H]3C(=N2)NC(=O)C[C@H]3C(=O)Nc2ccc(F)c(Cl)c2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1S/C(=N\c2cccc(Cl)c2)N(C)C1=O
Fragment 2: [5*]Nc1cccc(Cl)c1
### Response:
CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)[NH+]1C[C@H](N[C@@H](C)CO)[C@@H](C)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccn2c(CC(=O)N3CCC4(CC3)c3[nH]cnc3CC[NH+]4C)cnc12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1[C@@H](CCC1)CNC([C@]1(C(=O)N(c2c(cccc2)O1)CC)C)=O
### Response:
CCN1C(=O)[C@](C)(C(=O)NC[C@@H]2CCCO2)Oc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]c(C)c1CCC(=O)NCC[NH+]1CCC[C@@H](C)C1
### Response:
3 |
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