task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(-c2n(/N=C/c3ccc(cc3)OCC)c(=S)[nH]n2)cccc(C)c1
### Response:
CCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Cl)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Oc1ccc(cc1)C[C@]1(CCC[C@H](C)C1)C#N
### Response:
C[C@H]1CCC[C@](C#N)(Cc2ccc(O)cc2)C1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cn1cnc(CNC(=O)N2CCO[C@H](c3ccc(F)c(F)c3)C2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](C)[C@H](NC(=O)N1CCCCC1)C(=O)[O-]
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc2nc(-c3cccnc3)cc(C(=O)NCC[NH+]3CCN(c4ccccc4F)CC3)c2c1
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC(=O)Oc1cccc([N+](=O)[O-])c1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(-c2cc(C(=O)N3CCN(Cc4nc(-c5cccs5)no4)CC3)c3ccccc3n2)o1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(N[C@H](CC)C)c(cc1C(F)(F)F)[N+]([O-])=O
### Response:
CC[C@H](C)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCc2onc([14*])c2C1
Fragment 2: [8*]C(F)(F)F
### Response:
CC(C)NC(=O)[C@@H](C)N1CCc2onc(-c3ccc(C(F)(F)F)cc3)c2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@H]1CC(=O)N(CCc2ccc3c(c2)OCO3)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCC[8*]
Fragment 2: [1*]C(=O)c1ccc(OC)c(F)c1
### Response:
COc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1F |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(C)NC(=O)c1ccc(NC(=O)c2cccc(OC(C)C)c2)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
N#Cc1ccccc1NC(=O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)NC(=O)CSc1nncn1-c1cccc(Cl)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc([16*])c(C)c1
Fragment 2: [5*]Nc1ccc([16*])c(C)c1
### Response:
CC(=O)c1ccc(NC(=O)N[C@H]2CCC[C@@H]3OCC[C@H]23)cc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccccc1C(=O)N(c1ccc(C)cc1)[C@@H]1C=CS(=O)(=O)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3cc(C)ccc3C)C2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C[C@H]1CC(C)(C)C[C@@]2(C1)NC(=O)N(Cc1nc(-c3ccsc3)no1)C2=O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [7*]Cc1ccccc1
### Response:
O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H]1C=CS(=O)(=O)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CC(=O)Nc2ccc(Cl)c(C(=O)NC3CCCCC3)c2)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2[nH]ncc2c1
Fragment 2: [4*]Cc1ccc(F)cc1
### Response:
O=C(Nc1ccc2[nH]ncc2c1)[C@H]1CCC[NH+]1Cc1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(cc1C(NNC(c1cc(-c2ccccc2)nc2ccccc12)=O)=O)NC(=O)C)NC(C)=O
### Response:
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)NNC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCNS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc([N+](=O)[O-])cc1)N2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cc([N+](=O)[O-])cc(c1N(C)CC[C@@H]1[NH+](C)CCCC1)C
### Response:
Cc1cc([N+](=O)[O-])cnc1N(C)CC[C@H]1CCCC[NH+]1C |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccc(O)cc2)C(=O)[O-])cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(OCc1nc2ccccc2[nH]1)c1cnc(-c2ccccc2)s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [4*][C@@H](C[8*])C1CCCC1
### Response:
CCC[NH2+][C@@H](Cc1nc2ccccc2n1C)C1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC(CO)CO)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNS(=O)(=O)c1cc(NC(=O)[C@@H]2CC[NH2+][C@@H]2C)ccc1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)OC(=O)NC[C@@](C)(NC(=O)c1cc(C#N)cs1)C1CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
[NH3+][C@H]1CCC[C@@H]1CCSc1n[nH]c(=O)n1C1CC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)cccc(OCC(=O)NCc2ccc(cc2)OC(C)C)c1
### Response:
Cc1cccc(OCC(=O)NCc2ccc(OC(C)C)cc2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1ccccc1O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(COc1ccccc1C(=O)Nc1ccccc1)Nc1ccc(Br)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]SC1COC1
Fragment 2: [15*]C1COC1
### Response:
Clc1nnc(SC2COC2)c2ccccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1ccc(CNC(=O)N[C@H](CC2=c3ccccc3=[NH+]C2)C(=O)[O-])cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCS(=O)(=O)CCNC(=O)CNC(=O)c1cc2ccccc2[nH]1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC[C@H]1CCCN(C(=O)CCOc2c(C)cccc2C)C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1c([O-])on[n+]1C
Fragment 2: [5*]Nc1sc2c(c1[16*])CCCCCC2
### Response:
COC(=O)c1c(NC(=O)c2c([O-])on[n+]2C)sc2c1CCCCCC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [1*]C(=O)[C@H](N[5*])C(C)C
### Response:
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH]1nc(nc1-c1ccc(Br)o1)[C@H](C(C)C)[NH3+]
### Response:
CC(C)[C@H]([NH3+])c1n[nH]c(-c2ccc(Br)o2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc([14*])cs1
Fragment 2: [16*]c1ccccc1[16*]
### Response:
CCOc1ccccc1-c1csc(NC(=O)[C@H]2CN(C)CCO2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CC1CC[NH+](C)CC1)C(=O)c1c(F)ccc(N)c1F
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1nc(CN(CC)CC(=S)N)sc1
### Response:
CCN(CC(N)=S)Cc1nc(C)cs1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)[NH+](CCCNC(=O)[C@@H]1CCO[C@H]1C)C(C)C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])CN[5*]
Fragment 2: [5*]N(C)C
### Response:
CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2C#N)N2CC[NH+](C)CC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnc2ccccn12
Fragment 2: [5*]N[C@H]1CCC[C@@H]1CO
### Response:
C[C@H](NC(=O)N[C@H]1CCC[C@@H]1CO)c1nnc2ccccn12 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@H]2c2ccc(Cl)cc2)cc1Cl
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)Oc1ccccc1NC(=O)[C@@]1(C)Cc2ccccc2C(=O)O1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [9*]n1ncc(N)c1[14*]
### Response:
Nc1cnn(-c2ccncc2)c1C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(C#N)cs1
Fragment 2: [5*]N1CC[C@H]2CCCC[C@@H]21
### Response:
N#Cc1csc(C(=O)N2CC[C@H]3CCCC[C@@H]32)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H](Sc1nc2ccccc2c(=O)n1Cc1ccco1)C(=O)N[C@H]1CCCC[C@@H]1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(C)c(F)cc1[16*]
Fragment 2: [8*][C@@H](C)[NH3+]
### Response:
Cc1nc(C)n(-c2cc(C)c(F)cc2[C@@H](C)[NH3+])n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)c(F)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1sc(C(=O)N2CCN([C@@H](C(N)=O)c3ccccc3)CC2)cc1C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(c(C)cc1C)-c1ccc(C(N[C@H](c2occc2)CO)=O)cc1F
### Response:
Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](CO)c3ccco3)cc2F)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC[C@H]1CCCO1
Fragment 2: [1*]C(=O)CCO[3*]
### Response:
O=C(CCOC[C@H]1CCCO1)Nc1ccc(Cl)c(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCNC(=O)N(CC1CCC1)[C@@H](C)c1ccccc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2[nH]c(-c3ccccc3NC(=O)c3cccs3)nc2c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c(S(=O)(=O)NCC#CCOc2cccnc2)c(C)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2N2CCOCC2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1ccccc1N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [8*]C[C@@H]1C[C@@H]([15*])CC[C@@H]1[NH3+]
### Response:
CC(C)(C)[C@H]1CC[C@H]([NH3+])[C@H](Cc2nccs2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1cc(F)c(NC(=O)C(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)cc1F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C)cc1C
Fragment 2: [1*]C(=O)[C@@H]1CC(=O)N([10*])C1
### Response:
COCCN1C[C@H](C(=O)Oc2ccc(C)cc2C)CC1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(CC(=O)NC(C)C)c(C)c1[N+](=O)[O-]
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCS(=O)(=O)N1CCC2(CC1)CC(=O)N(C/C=C/c1ccccc1)C2
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [5*]N1CCOCC1
### Response:
O=C(C[NH+]1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(OC(F)(F)F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(-n2nnnc2SC[C@@H]2CNC(=O)O2)c1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1cccc(OC)c1
Fragment 2: [4*]C[C@@H]1[C@@H](O)C(C)(C)OC1(C)C
### Response:
COc1cccc(N(C)C[C@@H]2[C@@H](O)C(C)(C)OC2(C)C)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc([N+](=O)[O-])c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H]1CC[C@H](C)[C@H]1C
Fragment 2: [5*][NH2+][C@@H]1CCNC1
### Response:
C[C@H]1[C@@H]([NH2+][C@@H]2CCNC2)CC[C@@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[nH]1cc2c(n1)CC[NH+](C2)CC(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
### Response:
CC(C)(C)NC(=O)CN1CCN(C(=O)C[NH+]2CCc3n[nH]cc3C2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H]1C[C@@H]1c1ccc(/C=C/C(=O)N(C)CCCS(C)(=O)=O)o1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(c1ccc(cc1)C(Nc1nc(cs1)-c1cc(c(OC)cc1)OC)=O)(C)=O
### Response:
COc1ccc(-c2csc(NC(=O)c3ccc(S(C)(=O)=O)cc3)n2)cc1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ccc(Br)cc1
### Response:
O=C(CSc1nnc2c(n1)[nH]c1ccccc12)Nc1ccc(Br)cc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C/C=C(/C)C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(Cl)ccc1C
Fragment 2: [1*]C(C)=O
### Response:
CCn1c(=O)n(-c2cc(Cl)ccc2C)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCCC(=O)c1c(C)cc(C)[nH]c1=O
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(NC(=O)CN(C)C(=O)Cc2ccccc2[N+](=O)[O-])c1C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C=CCOCCCC(=O)N1CCc2cc(F)ccc2[C@@H]1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [1*]C(=O)c1ccnn1C
### Response:
Cn1nccc1C(=O)OCc1nc2cc(C(F)(F)F)ccc2o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(CN2C[C@@H](C)OC[C@H]2C)ccc1OCc1ccncc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[n+]1(cnc2n3c(sc2c1N)nc1ccccc31)NC(Nc1cc(ccc1)Cl)=O
### Response:
Nc1c2sc3nc4ccccc4n3c2nc[n+]1NC(=O)Nc1cccc(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccccc1C
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(NC[C@H]2C=c3cc(OC)ccc3=[NH+]C2=O)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(/C=C/C(=O)NC2CCN(C(=O)CC(C)C)CC2)o1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)c1ncc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cn1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)CSCC(F)(F)F)c1cccc([N+](=O)[O-])c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COCCCN1CCN(C(=O)c2cccc(F)c2)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)c1cccc(Cl)c1Cl)C(=O)N[C@@H]1CCCOc2ccc(F)cc21
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1-n1nnc2cccnc21
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(-c2nc(C[S@](=O)CC(=O)N[C@@H](C)c3ccccc3)on2)cc1
### Response:
C[C@H](NC(=O)C[S@@](=O)Cc1nc(-c2ccccc2)no1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccco1
Fragment 2: [1*]C(=O)C[4*]
### Response:
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)[C@@H]3C(=O)CCCC3=N2)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [14*]c1cc(C)[nH+]c(C)n1
### Response:
Cc1cc(N2CCC[C@H](OC(=O)Cc3ccccc3C)C2)nc(C)[nH+]1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc2c(C)c(CC(=O)Nc3ccccn3)c(=O)oc2c1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1Cl
Fragment 2: [1*]C(=O)[C@@H]1CCCN1[5*]
### Response:
NC(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc([C@H](CNc2ccc(Cl)cn2)[NH+](C)C)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]12[C@H](C2)[C@@H]2[C@H]3[C@@H](C(N([C@H](C)C(Nc4ccc(OCC)cc4)=O)C3=O)=O)[C@H]1C=C2
### Response:
CCOc1ccc(NC(=O)[C@@H](C)N2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1 |
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