task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CN([C@]2(C[NH3+])CCCC2(C)C)CCO1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])c1cccnc1
Fragment 2: [4*][C@@H]([8*])c1ccc(F)cc1
### Response:
CS(=O)(=O)N[C@H](c1ccc(F)cc1)c1cccnc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCOCC1
Fragment 2: [4*]CC[C@@]1([15*])CCC[C@@H](CC)C1
### Response:
CC[C@@H]1CCC[C@@](CC[NH+]2CCOCC2)(C(=O)[O-])C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CC1CCC1)Nc1ccc(N2CCNC2=O)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2c(c1)c(C)c(C(=O)N1CCCC[C@@H]1C[NH+](C)C)n2C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(O[C@H]2CC[C@@]([NH2+]C3CC3)(C(=O)N)C2)cc1F)F
### Response:
NC(=O)[C@]1([NH2+]C2CC2)CC[C@H](Oc2cc(F)cc(F)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [8*]C[NH2+]C
### Response:
C[NH2+]C[C@]1(c2ccc(F)cc2)CCC[C@@H]1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)c1noc2c1COc1ccc(C)cc1-2
### Response:
CCOC(=O)[C@H](C)NC(=O)c1noc2c1COc1ccc(C)cc1-2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cn1cccc1CN(Cc1cccs1)C(=O)c1ccc(Br)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
[NH3+][C@H]1CCC[C@@H]([NH+]2CC[C@@H](c3ccccc3)C2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1COC1CCN(C(=O)NC[C@@H](C)Cn2cccn2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
[NH3+]CCCOC1CCN(c2nc3ccccc3o2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCCOc1cccc(NC(=O)c2ccc(NC=O)cc2)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(S(=O)(=O)N2CCC[C@H]2CNC(=O)c2ccc3c(c2)OCO3)c(C)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)C(=O)Nc1c[nH]c(=O)[nH]c1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1CNCc2c1ncc(c2)C(F)(F)F
### Response:
C[C@@H]1CNCc2cc(C(F)(F)F)cnc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccccc1N1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(S(=O)(=O)N[5*])ccc1C
Fragment 2: [1*]C(=O)c1cc(S([12*])(=O)=O)ccc1C
### Response:
Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)C(CC)c1cc(on1)CNC(=O)Nc1cccc(NC(=O)C)c1
### Response:
CCC(CC)c1cc(CNC(=O)Nc2cccc(NC(C)=O)c2)on1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)N(Cc1ccc(F)cc1)Cc1ccco1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCCCC[NH+]1CCC[C@@H](C)C1)N1CCc2c(C1)ccc(c2)F
### Response:
C[C@@H]1CCC[NH+](CCCCNC(=O)N2CCc3cc(F)ccc3C2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CC(=O)[O-]
Fragment 2: [1*]C(=O)c1ccccc1[N+](=O)[O-]
### Response:
O=C([O-])CC1(NC(=O)c2ccccc2[N+](=O)[O-])CCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)N1CCO[C@@H](C)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1cc(C(=O)N2CCN(c3cccc[nH+]3)CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COCCn1cc(NC(=O)[C@H](C)Oc2ccc(C)cc2Br)cn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](O)C[C@@H]1CCCN1c1cc(Br)cc(F)c1C(N)=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NC[C@H]1CCCO1)c1cc2scc(Br)c2n1Cc1cccc(F)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nnc2c([16*])c([14*])nn2c1C
Fragment 2: [8*]COC
### Response:
COCc1nn2c(C)c(C(=O)N3CC[NH+](C)CC3)nnc2c1-c1ccc(OC)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1cccc(C(=O)O[C@H](C)C(=O)N2CCc3ccccc32)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[C@H](C)O)NC(c1nc(COc2ccc3c(c2)cccn3)oc1)=O
### Response:
C[C@H](O)CCNC(=O)c1coc(COc2ccc3ncccc3c2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(C[C@H](C)NCc2[nH]cc[nH+]2)s1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [12*]S(=O)(=O)c1ccc(OC)cc1
### Response:
COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1([C@H]([NH2+]C[C@@H](c2cc(ccc2F)F)O1)C)C
### Response:
C[C@H]1[NH2+]C[C@@H](c2cc(F)ccc2F)O[C@@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[S@@](=O)(c1c(scc1)C(=O)[O-])O
### Response:
O=C([O-])c1sccc1[S@](=O)O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N[C@@H](c1ccccc1)[C@@H](C)C(=O)c1ccccc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1F
Fragment 2: [11*]Sc1nnc([14*])n1C
### Response:
Cn1c(Sc2ccccc2[N+](=O)[O-])nnc1-c1ccccc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@]([NH3+])(Cc1n(c2c(n1)cccc2)C)(COC)CC
### Response:
CC[C@@]([NH3+])(COC)Cc1nc2ccccc2n1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CC/C([O-])=N/S(=O)(=O)c2ccc3c(c2)OCCO3)cc1F
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc2c(cc(cc2)C(=O)CSc2n(ccn2)CC)cc1
### Response:
CCn1ccnc1SCC(=O)c1ccc2ccccc2c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1NC(=O)[C@H]1CC(=O)N(c2cc(C)cc(C)c2)C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C[C@H](C)C=O)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Oc1ccc(C[NH2+]C[C@H]2CCCC[C@H]2CCl)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cc2cccc(OC)c2o1
Fragment 2: [5*][NH+]1CC[C@@H]([N+]2=CCCC2)C1
### Response:
COc1cccc2cc(C[NH+]3CC[C@@H]([N+]4=CCCC4)C3)oc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CCCO1)Cn1c([S@](CCc2ccccc2)=O)n[nH]c1=O
### Response:
O=c1[nH]nc([S@@](=O)CCc2ccccc2)n1C[C@H]1CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(NC(C(=O)N[C@@H]2CCC[C@H]2c2ccc(cc2)F)=O)n(C)n1)CCC
### Response:
CCCc1cc(NC(=O)C(=O)N[C@@H]2CCC[C@H]2c2ccc(F)cc2)n(C)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCc1cc(=O)oc2cc(OCC(=O)Nc3ccccc3C(C)=O)ccc12
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C(C)=N/NC(=O)[C@@H]2C=C(c3ccc4ccccc4c3)N=N2)cc1OC
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@]2(O)CCN([5*])C[C@@H]2C1
Fragment 2: [12*]S(C)(=O)=O
### Response:
CS(=O)(=O)N1CC[C@]2(O)CCN(c3ncccn3)C[C@@H]2C1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCCCC(=O)Nc1nnc(SC[C@H]2[NH+]=c3ccccc3=[NH+]C2=O)s1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC[C@@H]1CC[NH+](Cc2ccccn2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)C(F)(F)F
Fragment 2: [13*][C@@H]1NC(=O)N[C@]([13*])(O)[C@H]1[15*]
### Response:
O=C1N[C@@H](c2ccc(Cl)cc2Cl)[C@H](C(=O)C(F)(F)F)[C@](O)(c2ccc(Cl)cc2)N1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C(=O)[O-])CC[C@H](CNC(C[NH2+]C)=O)O1
### Response:
C[NH2+]CC(=O)NC[C@H]1CC[C@H](C(=O)[O-])O1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C[C@@H](CC(=O)NNc1nc(-c2ccccc2)no1)NC(=O)C1CCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cn1cnnc1SCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNc1nc(Cc2ccc(OC)nc2)ns1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CNC(=O)c1ccc(Sc2nnc(-c3cccs3)n2C)c([N+](=O)[O-])c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(N(CCC)CCC)=O)Cc1c2ccccc2[nH]c1
### Response:
CCCN(CCC)C(=O)CCc1c[nH]c2ccccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2c(-c3ccccc3)cc(S[C@H](C)C(=O)N3CCNC3=O)nc2c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC1=C(C(=O)OC)[C@H](c2cccc(Br)c2)NC(=S)N1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](c1nc(C(C)(C)C)no1)[S@](=O)Cc1ncn(-c2ccccc2)n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](C[NH+]4CCN(C(=O)c5ccco5)CC4)[C@H]3[C@H](O)[C@@]21C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H]1OCC[C@H]1C(=O)N1CCO[C@H](C#N)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]COC
Fragment 2: [5*]NCc1ccc([16*])cc1
### Response:
CCc1nn(C)cc1NC(=O)NCc1ccc(COC)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)(C)CC(C)(C)NC(=O)c1ccc(-n2cnnc2)cc1Cl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOc1ccc([C@H]2CC(c3ccc(F)cc3)=Nc3nc(CCCO)nn32)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1[C@H](C)CCC[C@@H]1C
Fragment 2: [15*]C1[C@H](C)CCC[C@@H]1C
### Response:
Cc1cnn(CCCNC(=O)NC2[C@H](C)CCC[C@@H]2C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(Cl)c(OC(=O)c2ccccc2SCC(N)=O)c1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C(C)(C)[C@@H]([8*])O
Fragment 2: [5*][NH+]1CCCC1
### Response:
CC(C)([C@H](O)c1ccc(Cl)s1)[NH+]1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)C1CC1
Fragment 2: [5*]Nc1cccc(Cl)c1
### Response:
O=C(Nc1cccc(Cl)c1)C1CN(S(=O)(=O)C2CC2)C1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=C(NC[C@H]1CCc2ccccc2O1)Nc1ccnn1CC1CC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(Cl)cc1CN(C)C(=O)N[C@@H](C)CCSC
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1ccccc1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Cc2csc(N3CCCC3=O)n2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1cc(ccc1C(NNC(=O)C(C)(C)CC)=O)Cl
### Response:
CCC(C)(C)C(=O)NNC(=O)c1ccc(Cl)cc1F |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCn1cc[nH+]c1CC(=O)c1ccccc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(N2CCN(CC2)CC)[nH+]c2ccccc2c1NC[C@@H]1CCCO1
### Response:
CCN1CCN(c2nc(NC[C@@H]3CCCO3)c3ccccc3[nH+]2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCN(C(=O)NC1CC[NH+](C[C@@H](O)COC)CC1)C1CCCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])c1nc2ccc(S(C)(=O)=O)cc2s1
Fragment 2: [14*]c1nc2ccc(S(C)(=O)=O)cc2s1
### Response:
CS(=O)(=O)c1ccc2nc(N(CC[NH+]3CCOCC3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1ccco1)N1CCS[C@]12C(=O)N(Cc1ccccc1Cl)c1ccc(C)cc12
### Response:
Cc1ccc2c(c1)[C@@]1(SCCN1C(=O)c1ccco1)C(=O)N2Cc1ccccc1Cl |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H](CCCO)NC(=O)N1CCN(c2ncnc3sccc23)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1[C@@H](c2ccccc2)OCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]12[C@@H]([NH2+][C@@]([C@@H]1C(=O)N(C2=O)C)(Cc1ccc(O)cc1)C(=O)OC)c1ccc(F)cc1
### Response:
COC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccc(F)cc2)[C@@H]2C(=O)N(C)C(=O)[C@H]21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1N[C@@H](C(=O)N2CC=C(c3ccc(Cl)cc3)CC2)CS1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [8*]CCC
### Response:
CCCn1nc(C)c(C(=O)N2CCN([C@H](C#N)C(C)C)CC2)c1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)C1(C[NH2+][C@H](C)c2nccs2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1=C(CN2CCc3c(F)ccc(F)c3C2)NC(=O)N[C@H]1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)(C)Oc1ccc(C(=O)n2ncc(C#N)c2N)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(CC(=O)Nc2ccc(OC(F)F)cc2)C[C@H](C)O1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1cccc(-n2nnnc2SCCOc2cccc(C)c2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cnn(-c2ccc(C(=O)N[C@@H]3CC[C@H]([NH+](C)C)C3)cc2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCN(Cc2onc(n2)-c2sccc2)CC1)(C1CCN(S(C)(=O)=O)CC1)=O
### Response:
CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1c([14*])nc2cccnc21
Fragment 2: [1*]C(=O)[C@@H]1CCCCC[NH+]1C
### Response:
CCCc1nc2cccnc2n1C1CCN(C(=O)[C@@H]2CCCCC[NH+]2C)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@@H](OCC(=O)OCc2nc(C3CC3)cs2)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1sccc1C#N
### Response:
N#Cc1ccsc1NC(=O)CSC1CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(NC(=O)NCc2nc(C(C)(C)C)cs2)CCc2c1cccc2O
### Response:
CC(C)(C)c1csc(CNC(=O)N[C@@H]2CCc3c(O)cccc32)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc([14*])cs1
Fragment 2: [16*]c1ccc(C)cc1C
### Response:
Cc1ccc(-c2csc(NC(=O)c3ccc4nncn4c3)n2)c(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(OCc2ccc(Cl)cc2)=O)c(C)onc1-c1ccccc1
### Response:
Cc1onc(-c2ccccc2)c1C(=O)OCc1ccc(Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[NH+]([C@@H](C)CNc2cccc(c2C(=O)[O-])F)CCC1
### Response:
C[C@@H](CNc1cccc(F)c1C(=O)[O-])[NH+]1CCCCC1 |
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