task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [1*]C(=O)[C@H](C)N[5*]
### Response:
C[C@H](NC(=O)Nc1cnc(C(C)(C)C)nc1)C(=O)NC(C)(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNc1nc(Cc2nccs2)nc(N2CCOCC2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CO[C@H](C)c1noc([C@]2([NH3+])CCOC2)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCc1noc(-c2cccc(OC)c2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1
### Response:
COc1cccc(-c2cc(CNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1cccc2n[nH]/c(=N\C(=O)Nc3ccccc3C(F)(F)F)n12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NNC(=O)C(NC1CC1)=O)(=O)CCCCC
### Response:
CCCCCC(=O)NNC(=O)C(=O)NC1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNc1c(C#N)cnc2c(C)cccc12
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1OCC[C@@H]1C(=O)Nc1ccc(C#N)cn1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(CN[C@H]2C[NH+](C(C)C)C[C@H]2C)cc1F
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc2ccc(F)cn2n1
Fragment 2: [4*][C@@H](C)CC
### Response:
CC[C@H](C)Nc1nc2ccc(F)cn2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(COc1ccc2c(c1)oc(=O)c(c2)-c1ncccc1)OCC
### Response:
CCOC(=O)COc1ccc2cc(-c3ccccn3)c(=O)oc2c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1CN([C@@H](CNC(=O)c2ccccc2[N+](=O)[O-])c2c(F)cccc2Cl)CCO1
### Response:
Yes |
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*]N(CC)CC
### Response:
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCO[C@@H](C)C3)CC2=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@H](S([12*])(=O)=O)C1
Fragment 2: [4*]Cc1ccc(OC)cc1O
### Response:
COc1ccc(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)c(O)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([8*])(C)C
Fragment 2: [5*]N[C@H](C)CCC
### Response:
CCC[C@@H](C)NC(=O)[C@@H]1CCCN(C(=O)C(C)(C)c2cccc(C#N)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C(C)C
Fragment 2: [1*]C(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
### Response:
CC(C)Oc1ccccc1NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1ccc([N+](=O)[O-])cc1C#N
Fragment 2: [4*]C[C@@H](C)C#N
### Response:
C[C@@H](C#N)CN(C)c1ccc([N+](=O)[O-])cc1C#N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([NH+]1C[C@H](CC[C@H]1C)CO)c1cc(O)c(cc1)OC
### Response:
COc1ccc(C[NH+]2C[C@@H](CO)CC[C@H]2C)cc1O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC(=O)c1ccc(N/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(C[NH2+][C@H]2CCO[C@@H]2C)c(OC(F)F)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCOc1ccccc1Oc1ccc(CNC(=O)N(C)C2CCC2)cn1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(C(=O)C(F)(F)F)c2ccccc2n1CC(=O)Nc1ccc(Cl)c(Cl)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC1(CNC(=O)Nc2cnn(C[C@@H]3CCCO3)c2)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN(C(=S)N[C@@H]1C=CS(=O)(=O)C1)C1CCCCC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(N)=O)CSC1SC[C@@H](N=1)C
### Response:
C[C@H]1CSC(SCCC(N)=O)=N1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [5*]NC1([15*])CCCC1
### Response:
CCc1nc(N2CCOCC2)ncc1C(=O)NC1(c2ccccc2)CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1c(C(N2C[C@H](C)OCC2(C)C)=O)cc(OC)c1Br
### Response:
COc1cc(C(=O)N2C[C@H](C)OCC2(C)C)sc1Br |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCN(c1nc2ccc(F)cn2n1)[C@H]1CC[NH2+]C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C(C)(C)C
Fragment 2: [5*]N1CCCc2cc(N)ccc21
### Response:
CC(C)(C)C(=O)N1CCCc2cc(N)ccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc([C@H]2CCCCN2C(=O)c2ccc(=O)n(C)c2)ncc1C(=O)Nc1ccccc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=O)[O-]
Fragment 2: [5*]Nc1ccc(C)nc1C
### Response:
Cc1ccc(NC(=O)N(CC(=O)[O-])CC(=O)[O-])c(C)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ncccc1N[C@H]1CSCC(C)(C)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(-c2ccccn2)sc1C(=O)N1CCN(c2ccccc2O)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CO[C@H](C)C(=O)Nc1ccc(OC(C)C)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [10*]N1C(=O)c2ccccc2C1=O
### Response:
Cc1cc(C)cc(OCCNC(=O)CCN2C(=O)c3ccccc3C2=O)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CNc1cccc(OC2CCCC2)c1)Nc1ccc(F)cc1F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC1
Fragment 2: [1*]C(=O)CC[4*]
### Response:
O=C(CCSc1ccc(Cl)cc1)NC1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)NC[C@@H]2CCCC[C@@H]2C[NH3+])cc1O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cc(ccc1N(C)C)NC(NCC1(CC1)CC)=O
### Response:
CCC1(CNC(=O)Nc2ccc(N(C)C)c(C)c2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(CC(=O)Nc2nnc(-c3ccccc3OC)o2)cc1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)N/N=C\c1ccc(Cl)cc1Cl
Fragment 2: [16*]c1ccc(C)nc1
### Response:
Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2Cl)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1cc(Br)c(C)c(Br)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#C[C@H]1COCCN1CC(=O)Nc1ccc(F)c(F)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc1S(C)(=O)=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(C)c1cccc(NC(=O)NC[C@H]2COc3ccccc3O2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(c2c(N(C)CC1)cccc2)C(CSc1[nH]nc(n1)C)=O
### Response:
Cc1n[nH]c(SCC(=O)N2CCN(C)c3ccccc32)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1C[NH2+][C@H](C)[C@H](C)C(=O)[O-]
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C=CCn1c(SC)nc2ccccc2c1=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1noc(C)c1CCCNC(=O)N[C@H]1CC(=O)N(C2CC2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)/C(C#N)=C1\S[C@H](Cc2ccccc2)C(=O)N1c1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC)C(N1[C@H](CCC1)C(O[C@H](C)c1cccc(c1)F)=O)=O
### Response:
CCCC(=O)N1CCC[C@@H]1C(=O)O[C@H](C)c1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C)c1ccc(cn1)Cc1noc(n1)-c1nonc1N
### Response:
COc1ccc(Cc2noc(-c3nonc3N)n2)cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnc([C@H](NC(NNC(=O)c2ccc(o2)C)=O)C(C)C)cc1
### Response:
Cc1ccc(C(=O)NNC(=O)N[C@@H](c2ccccn2)C(C)C)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(-c2nnc(NC(=O)c3cc(C)oc3C)o2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COCCNc1cnc(C2CC[NH+](C(C)C)CC2)cn1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H]1c1ccc(C(N)=O)s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)NS(=O)(=O)c1ccc(C(=O)N[C@H](C)c2ccccc2Br)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOCCOC(=O)C1C(C)=NC2=CCCC(=O)[C@H]2[C@@H]1c1cccc(F)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(=O)c1cccc(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1cc(C(=O)N2CCCc3ccccc32)c2c(C)nn(C)c2n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS[C@@H]1CCCC[C@H]1[NH2+]CC(=O)NC1CCCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
C[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)N(CC(F)(F)F)c2ccccn2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C(=O)CNc1cccc(C(N)=O)c1C)c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCO[C@H]1CCCN(C(=O)N[C@H]2CC[NH+](C3CCCC3)C2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(=O)c2ccc([nH]c2)=O)ccc1N1CCN(CCC1)C(C1CC1)=O
### Response:
O=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)cc1)c1ccc(=O)[nH]c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1Cc2ccccc2N1C(=O)[C@]1(C)Oc2ccccc2NC1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(S[C@@H](C(N2CCOCC2)=O)C)nnc(C)n1C
### Response:
Cc1nnc(S[C@H](C)C(=O)N2CCOCC2)n1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(CN(C)C(=O)C[C@](O)(c2nccn2C)C(F)(F)F)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCc1nnc2ccccn12)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [5*]N([5*])CC#N
### Response:
CCCN(CC#N)C(=O)c1cc2c(cc1O)OCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]Cc1cc(F)ccc1Br
Fragment 2: [5*]N1CCC[NH+](C)CC1
### Response:
C[NH+]1CCCN(CCC[NH2+]Cc2cc(F)ccc2Br)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1ccc(CC[NH2+][C@@H]2CCc3ncnn3C2)nc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]1CCSC1=O
Fragment 2: [1*]C(=O)[C@@H]([8*])C
### Response:
C[C@@H](C(=O)N[C@@H]1CCSC1=O)n1nc(-c2ccccc2)ccc1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)n1cc(C(=O)NC[C@H]2CC[NH+](C3CC3)C2)cn1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1CCCC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(SCc3ccc([N+](=O)[O-])cc3)nc1N2
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCc1cc(N(C)C)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(C)cnc(c1)S(=O)(NCCCN(c1c(F)cccc1)C)=O
### Response:
CN(CCCNS(=O)(=O)c1cn(C)cn1)c1ccccc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(N(c1ccc(CC)cc1)c1scc(CSc2n(N)c(C(F)(F)F)nn2)n1)=O
### Response:
CCc1ccc(N(C(C)=O)c2nc(CSc3nnc(C(F)(F)F)n3N)cs2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1nnc2nc(C)cc(C)n12
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cc1cc(C)n2c(SCC(=O)Nc3sc4c(c3C(N)=O)CC[C@@H](C)C4)nnc2n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCCC[C@@H]1n1c(SCC(=O)[O-])nc2ccccc2c1=O
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(C)c(-n2ncc(c2CC)C[NH2+]C(C)C)c1)F
### Response:
CCc1c(C[NH2+]C(C)C)cnn1-c1ccc(F)cc1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(Br)c2)cc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c2n(CC[NH+](CC2)Cc2ccc(c3ccccc23)OC)c(n1)[C@H](NC(c1cocc1)=O)C(C)C
### Response:
COc1ccc(C[NH+]2CCc3nnc([C@H](NC(=O)c4ccoc4)C(C)C)n3CC2)c2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)C2CCN(c3ncnc4onc(C)c34)CC2)c(C)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@H]1CN(CC[C@@H]2CCC[C@]2([NH3+])C(=O)[O-])C[C@H](C)O1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CNS(=O)(=O)CC(=O)N[C@H](C)c1ccc(SC(C)C)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCS(=O)(=O)c1ccc(NC(=O)NC2(C)Cc3ccccc3C2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(Cl)cc(cc1)NC(c1ccc(F)c(S(=O)(=O)N2CCN(CC2)C)c1)=O)Cl
### Response:
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)ccc2F)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCN(C)S(=O)(=O)c1ccc(C[NH2+]C)cc1F
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([N+](=O)[O-])ccc1C
Fragment 2: [4*][C@](C)(CC)C(=O)[O-]
### Response:
CC[C@@](C)(Nc1cc([N+](=O)[O-])ccc1C)C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)N(Cc1cc(F)ccc1[N+](=O)[O-])CC(F)(F)F
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(COc1nc2ccccc2s1)N1CCc2ccccc2C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1ccc(-c2c(C(C)=O)c(C)nc3sc4c(-n5nc(C)cc5C)ncnc4c23)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)N(C)Cc1cccc(C(F)(F)F)c1)c1ccsc1
### Response:
CN(Cc1cccc(C(F)(F)F)c1)C(=O)NCc1ccsc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N[C@@H]1CCCc2occc21
Fragment 2: [5*]N[C@@H]1CCCc2occc21
### Response:
COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCc4occc43)cc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1[15*]
Fragment 2: [16*]c1ccccc1[16*]
### Response:
CCCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OCC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1nc(NCCC(C)C)ccc1N
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
o1c(ccc1CNC(=O)NCc1cnc(N2CC[NH+](C)CC2)cc1)C(N)=O
### Response:
C[NH+]1CCN(c2ccc(CNC(=O)NCc3ccc(C(N)=O)o3)cn2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H](C)([NH2+]CC)c1ccnc(c1)Oc1ccc(cc1)C#N
### Response:
CC[NH2+][C@H](C)c1ccnc(Oc2ccc(C#N)cc2)c1 |
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