task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccccn1
Fragment 2: [1*]C(=O)[C@H]1CCCN([5*])C1
### Response:
O=C(NCc1ccccn1)[C@H]1CCCN(c2ncnc3[nH]cnc23)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [5*]N(C)C
### Response:
Cc1c(NC(=O)C(=O)N(C)Cc2ccc(N(C)C)cc2)cccc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1ccc(NC(=O)c2ccc(=O)n(Cc3ccc(Cl)cc3)c2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1c([nH]c(=O)c(C(N(C)Cc2onc(n2)-c2ncccc2)=O)c1C)C
### Response:
Cc1[nH]c(=O)c(C(=O)N(C)Cc2nc(-c3ccccn3)no2)c(C)c1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1c(OC)ccc(c1)F)C(CSc1cc(Br)ccc1)=O
### Response:
COc1ccc(F)cc1NC(=O)CSc1cccc(Br)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(N2C[C@H](C(=O)NCc3cc(C)oc3C)CC2=O)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(ccc1)-c1nc(on1)CN(C)C[C@@H](c1ccccc1)O
### Response:
CN(Cc1nc(-c2ccccn2)no1)C[C@H](O)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(CCC1CCCCC1)C(=O)Cn1ccc(C(F)(F)F)n1
### Response:
O=C(Cn1ccc(C(F)(F)F)n1)NCCC1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(NC(C)=O)cc3)ccc12
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnc(NC(=O)[C@H]2CC(c3cccc(F)c3)=NO2)s1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](CC(NC[C@@H]1Oc2c(cccc2C1)-c1ccncc1)=O)CC
### Response:
CC[C@@H](C)CC(=O)NC[C@H]1Cc2cccc(-c3ccncc3)c2O1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(C#C)ccc1)NC(=S)NNC(=O)c1cnc(SC)cc1
### Response:
C#Cc1cccc(NC(=S)NNC(=O)c2ccc(SC)nc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(N2C[C@H](C(=O)N3CCO[C@@H](C)C3)CCC2=O)cc1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([16*])cc[nH+]1
Fragment 2: [8*][C@H](C)O
### Response:
C[C@H](O)c1cc[nH+]c(N2CCN(CC(C)(C)O)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccco1)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CCO[C@H]2CN(C(=O)C[C@H](O)c3ccccc3)C[C@@H]21
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1noc(C)c1[C@H](C)NC(=O)N[C@H](c1ccccc1F)C1CCCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(cc(c1OC)OC)[C@@H](N(C(=O)c1ccccc1Cl)CC2)COc1ccc(OC)cc1
### Response:
COc1ccc(OC[C@H]2c3cc(OC)c(OC)cc3CCN2C(=O)c2ccccc2Cl)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(C)=O)c(NC(=O)CCc2cnn(-c3ccccc3)c2)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]([NH2+][C@H](C)c1cccc(F)c1F)c1ccc(NC(=O)NC2CC2)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc2ccccc2s1
Fragment 2: [6*]C(N)=O
### Response:
NC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@H](NC(=O)N1CCCCCC1)c1ccc2c(c1)OCCO2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)n2nc(SCC(=O)N3CCN(Cc4ccccc4C)CC3)nc2n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1cc(Br)cc([N+](=O)[O-])c1OCCBr
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)c(C)c([O-])n1
Fragment 2: [1*]C(=O)C(C)C
### Response:
Cc1cc(NC(=O)C(C)C)n(-c2nc(C)c(C)c([O-])n2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(c1)C(=O)NC[C@@]1(CSCC1)O)C(N(C)C)=O
### Response:
CN(C)C(=O)c1ccc(C(=O)NC[C@@]2(O)CCSC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc2ccccc2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2nc(N(Cc3ccco3)C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)sc2c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(CN(CC(=O)N2[C@H](C)CCC[C@H]2C)Cc2cccc(C)n2)n1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(=O)n(C)cc1NC(=O)C1(C#N)CCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1csc(C)n1
Fragment 2: [5*][NH+]1CCC(C)CC1
### Response:
Cc1nc(C[NH+]2CCC(C)CC2)cs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@@H](C(=O)N/N=C(\C)c1ccc(O)cc1)c1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC(=O)NC[C@H]1CCC[NH+]([C@@H]2CCCN(Cc3ccccc3)C2=O)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCCn1nnnc1[C@@H](C(C)C)N1CCSCC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1noc([C@@H]2CCCN(CC#N)C2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCN(CC)c1ncnc(Oc2ccc(OC)cc2)c1N
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1nc2ccc(F)cc2c2oc(C(C)(C)O)cc12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)/C=C1/CCCC/C1=N\NC(N)=S
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Cc1ccccc1)C(=O)Nc1cnc(NC(C2CC2)=O)cc1
### Response:
O=C(CCc1ccccc1)Nc1ccc(NC(=O)C2CC2)nc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(C#C)c1
Fragment 2: [4*][C@H](C)c1ccc(C)c(F)c1
### Response:
C#Cc1cccc(N[C@H](C)c2ccc(C)c(F)c2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc[nH]n1
Fragment 2: [15*][C@@H]1CC[NH2+][C@H]1C
### Response:
C[C@@H]1[NH2+]CC[C@H]1c1nc[nH]n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])c(Cl)c1
Fragment 2: [1*]C(=O)CC[4*]
### Response:
NC(=O)c1ccc(NC(=O)NCCC(=O)N2CCCC2)cc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)CCCS(C)(=O)=O)o1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@@H]2[C@H]([C@@H](C(=O)OC)Sc3nc(sc32)[S-])C(OC)=O)occ1
### Response:
COC(=O)[C@@H]1[C@@H](c2ccco2)c2sc([S-])nc2S[C@@H]1C(=O)OC |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NN1C(=O)/C(=C/C=C/c2ccco2)SC1=S)c1cccc([N+](=O)[O-])c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C)C[C@H](C)CN(S(=O)(c2cc(ccc2)C(=O)Nc2c(C)ccc(c2)F)=O)C1
### Response:
Cc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)C(C)(C)C)C(=O)N1CCN(c2ncccc2F)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCNC(=O)N1CCc2c([nH]c3ccccc23)C1)NCc1ccccn1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@H]1[C@@]2([C@H](CC[C@H](C2)C)C(C)C)CC(=O)NC1=O)CC
### Response:
CCC[C@H]1C(=O)NC(=O)C[C@@]12C[C@H](C)CC[C@@H]2C(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1SCCc2sccc21
Fragment 2: [4*]CC#C
### Response:
C#CCN(C(=O)[C@@H]1SCCc2sccc21)[C@H]1CCS(=O)(=O)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccccc1Cl
Fragment 2: [5*][NH2+][C@@H]1CCCCC1(C)C
### Response:
CC1(C)CCCC[C@H]1[NH2+]C[C@H](O)COc1ccccc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]Cc1cnn(-c2ccc(Cl)c(F)c2)c1-c1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1nc(N)nc(C[NH+](C)C2CCC2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1ccc(CN2C[C@H](C(=O)N(C)CC3CC3)CC2=O)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-n2c(c(c(n2)C)CCc2nn3c(s2)nnc3-c2c(OC)cccc2)C)cccc1
### Response:
COc1ccccc1-c1nnc2sc(CCc3c(C)nn(-c4ccccc4)c3C)nn12 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccc(NC(=O)CN(C)C(=O)c2ccccc2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1O
Fragment 2: [5*]NC[C@H]1CC[C@H]([13*])O1
### Response:
O=C(NC[C@H]1CC[C@H](C(=O)[O-])O1)c1ccccc1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CC)nc(sc1C)CC/[NH+]=C(\Nc1cc(ccc1)C#C)N
### Response:
C#Cc1cccc(N/C(N)=[NH+]\CCc2nc(CC)c(C)s2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccc([C@H]2CCC[NH2+]2)s1)N1CCN(CCn2ccnc2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1(N([5*])C)CCCCC1
Fragment 2: [1*]C(=O)[C@@H]1CCCN1[5*]
### Response:
Cc1cccc(C)c1NC(=O)C1(N(C)C(=O)[C@@H]2CCCN2C(=O)C(C)(C)C)CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1cn(nc1)-c1nc(Br)cs1)(F)F
### Response:
FC(F)(F)c1cnn(-c2nc(Br)cs2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC[4*]
Fragment 2: [5*]NS(=O)(=O)c1ccc(C)c(F)c1
### Response:
Cc1ccc(S(=O)(=O)NCCCNS(C)(=O)=O)cc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(OCc2ccccn2)c([C@H]2NC(=O)[C@@H]3CCCCN23)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCc1ccc(nc1)C[C@@]1(C[C@@H](CC)CCC1)[NH3+]
### Response:
CCc1ccc(C[C@@]2([NH3+])CCC[C@H](CC)C2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@](O)(CNC(=O)NCc1cccc(OCC#N)c1)c1ccsc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@H]1[C@@H](C)CCN(C1)C(c1c2c(c(Br)ccc2)[nH]c(c1)=O)=O
### Response:
C[C@H]1CCN(C(=O)c2cc(=O)[nH]c3c(Br)cccc23)C[C@@H]1O |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1cc(Cl)cc(Cl)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(COc1ccc(cc1NC(=O)[C@@H]1OCCC1)S(=O)(N1CCCCCC1)=O)(F)F
### Response:
O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)[C@H]1CCCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccccc1
Fragment 2: [1*]C(=O)C1=C(C)N=c2s/c(=C/c3ccoc3)c(=O)n2[C@H]1c1ccc(O)c(OC)c1
### Response:
COc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C/c4ccoc4)c(=O)n32)ccc1O |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CNC(=O)NC(=O)Nc1cc(C)ccc1Cl
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(NC(=O)C(=O)Nc2cn[nH]c2)n(-c2ccccc2C)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C(=O)N[C@H](CC)c2ccc(C)cc2)c(C)n(n1)-c1ccncc1
### Response:
CC[C@@H](NC(=O)c1cnn(-c2ccncc2)c1C)c1ccc(C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)Nc1ccc(NC(=O)[C@H]2CCN(c3cc(F)cc(F)c3)C2=O)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)C[8*]
Fragment 2: [4*]C1([15*])CCC1
### Response:
O=S(=O)(Cc1ccccc1)NC1(c2ccccc2)CCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)NCc3cccs3)c2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Br[C@@H](CC)c1oc(-c2sccc2CC)nn1
### Response:
CCc1ccsc1-c1nnc([C@@H](Br)CC)o1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC[C@@H](CSC)NC(=O)NCc1cccc(OC)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CCc2c(sc(/N=C/c3ccc(O)cc3O)c2C#N)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1[15*]
Fragment 2: [3*]OCC
### Response:
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(CC)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNC(=O)[C@@H]1CCCN(C(=O)Nc2nn(-c3ccccc3Cl)cc2C)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc2cc(NC(=O)C(=O)NC[C@H](C)C[NH+]3CCCCC3)ccc2o1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1NC(=O)C)C(=O)NNC(c1ccc(cc1)-c1ccccc1)=O
### Response:
CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(-c3ccccc3)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=C)C
Fragment 2: [5*]N(C)C[C@H](C)O
### Response:
C=C(C)C[NH+]1CCC(NC(=O)N(C)C[C@H](C)O)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CSc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1cccc2c(/C=N/n3c(C)nnc3C)c[nH]c12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)ccc1S(=O)(=O)N1c2c(cc(C)cc2)O[C@H](C(Nc2c(OCC)cccc2)=O)C1
### Response:
CCOc1ccccc1NC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2O1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC1CCN([5*])CC1
Fragment 2: [1*]C(=O)c1ccoc1
### Response:
Cc1ccc(S(=O)(=O)NCC2CCN(C(=O)c3ccoc3)CC2)cc1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCC1CCC(CNC(=O)NCc2ncn(C)n2)CC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOC(=O)C1CCN(C(=O)c2c(-c3ccccc3)nnc3ccc(C)cc23)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](C(=O)O[C@H](C)c1nccs1)N1CCc2ccccc2C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(CCCN(CC1)C(Cc1cccc(F)c1)=O)Cc1ccc(O[C@H](C)C#N)cc1
### Response:
C[C@H](C#N)Oc1ccc(C[NH+]2CCCN(C(=O)Cc3cccc(F)c3)CC2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(Cl)cc(C)c1OCC(=O)Nc1ccc(F)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(N[C@@H]1CCc2c1cccc2OCC)=O)CC(F)(F)F
### Response:
CCOc1cccc2c1CC[C@H]2NC(=O)NCCC(F)(F)F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(C)c1C
Fragment 2: [1*]C(=O)C1=C(C)NC(=S)N[C@H]1[13*]
### Response:
CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c(F)cccc2F)NC(=S)N1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc2c(CC(=O)NCc3ccccn3)coc2c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [16*]c1ccccc1
### Response:
Cc1n[nH]c2ncc(C(=O)NCCC[NH+](C)Cc3ccccc3)cc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H](C)NC([C@H]1Cc2c(CC1)nc(nc2)N1CCCC1)=O)Cc1ccco1
### Response:
C[C@@H](CCc1ccco1)NC(=O)[C@@H]1CCc2nc(N3CCCC3)ncc2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1)[C@@H](C)[NH+]1CCCC[C@@H]1CC(C)=O
### Response:
CC(=O)C[C@H]1CCCC[NH+]1[C@H](C)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cn2c(C[NH+](C)Cc3nccs3)c(C)nc2s1
### Response:
No |
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