task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(Nc2cnccn2)cc([C@H]2CCC[NH+]2C(C)C)n1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1ccc(OCC[NH2+]C2CCN(c3ccccc3)CC2)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc([C@@H]2CC(=O)Nc3c2c(=O)n(C)c(=O)n3C)cc(OC)c1O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [5*][NH2+]CCC
### Response:
CCC[NH2+]CCNS(=O)(=O)c1cccc2cnccc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [9*]n1ccnc1
### Response:
O=C(Cn1ccnc1)N[C@H]1CC[NH+](CC2CCCC2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCCNC(=O)[C@@H]1CCCN(C(=O)c2c[nH]c3cccc(F)c23)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(CC(N1CCN(CC1)c1cccc[nH+]1)=O)c1nnc(n1C)-c1ccccc1
### Response:
Cn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccccc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)cc2F)c(F)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](C)(NC(=O)[C@H](C)NC(=O)NNC(=O)c1sccc1C)CC
### Response:
CC[C@H](C)NC(=O)[C@H](C)NC(=O)NNC(=O)c1sccc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
o1c(nc(-c2cccc(C)c2)n1)CS(=O)(CCC(C)(C)O)=O
### Response:
Cc1cccc(-c2noc(CS(=O)(=O)CCC(C)(C)O)n2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(OCCC)cc1C(=O)Nc1c(C(NC)=O)cc(cc1)C
### Response:
CCCOc1cccc(C(=O)Nc2ccc(C)cc2C(=O)NC)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [6*]C(N)=O
### Response:
Cc1ncsc1C(=O)Nc1ccc(Oc2ccccc2C(N)=O)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(C(C)C)c(C)c1S(=O)(=O)[N-]c1ncc(Cl)cc1Cl
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@H]1CC=CCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2c(c1)C(=O)N(C1=NCCS1)C2=O
Fragment 2: [16*]c1cccc([N+](=O)[O-])c1
### Response:
O=C1c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C(=O)N1C1=NCCS1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CCC([6*])=O
Fragment 2: [16*]c1ccc(C)cc1
### Response:
Cc1ccc(C(=O)CCC(=O)NCc2ccncc2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=C(C)CN(CC)C(=O)c1ccc(COc2ccc(F)cc2)o1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)NCC[4*]
Fragment 2: [4*]CC[NH+]1CCC(OC)CC1
### Response:
COC1CC[NH+](CCNC(=O)NCC(C)(C)c2ccncc2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCO[C@@H]1C[C@@H]([NH+](C)Cc2c(C)nn(C)c2OC)C12CCC2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@H](C(=O)N1CCc2c(nc(-c3cccnc3)[nH]c2=O)C1)n1cccc1
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(COc1ccccc1)NN=Cc1ccc(O)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#CC[C@@H](O)c1cn2ccccc2n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1CNc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(S(=O)(=O)CCN2CCCc3ccccc23)c1)C#N
### Response:
N#Cc1ccc(S(=O)(=O)CCN2CCCc3ccccc32)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C(C2CCN(CC2)C(=O)C)=O)CCN(C(C)C)CC1
### Response:
CC(=O)N1CCC(C(=O)N2CCN(C(C)C)CC2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCC[NH+](CCNC(=O)NCc2ccnc(OC(C)(C)C)c2)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(CNC(=O)c2cc3c(nc2C)ccc(Cl)c3)cc1)COCC
### Response:
CCOCc1ccccc1CNC(=O)c1cc2cc(Cl)ccc2nc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNS(=O)(=O)c1ccc(N(C)Cc2ccc(O)cc2)c([N+](=O)[O-])c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC(C[NH2+]C(C)C)(C[C@@H]2C[C@H]3CC[C@@H]2C3)C1
### Response:
CC(C)[NH2+]CC1(C[C@@H]2C[C@H]3CC[C@@H]2C3)CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1([NH+](C)C)C[C@H](NC(C(=O)Nc2ccc(-c3csnn3)cc2)=O)CC1
### Response:
C[NH+](C)[C@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(-c3csnn3)cc2)C1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C=C2CCCCC2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*]Nc1ccc(I)cn1
### Response:
Cn1cc(C(=O)Nc2ccc(I)cn2)c(C(C)(C)C)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1C(C)(C)C1(C)C
Fragment 2: [12*]S(=O)(=O)c1ccc([16*])cc1
### Response:
CC1(C)C(NS(=O)(=O)c2ccc(CCO)cc2)C1(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(nc2c1[nH]cc2)CC#N
### Response:
N#CCc1ccc2[nH]ccc2n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncnc2c1oc1ccccc12
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
c1ccc2c(c1)oc1c(N3CCN(Cc4ccon4)CC3)ncnc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(NCC[NH+](CCc2ccccc2)[C@@H]1CC(=O)NCc1cc2CCN(c2cc1)C)=O
### Response:
CN1CCc2cc(CNC(=O)C[C@@H]3C(=O)NCC[NH+]3CCc3ccccc3)ccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Oc2ccc(NC([C@H](NS(=O)(=O)c3cc(Cl)ccc3Cl)C)=O)cc2OC1
### Response:
C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)Nc1ccc2c(c1)OCCO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cc(C)nc(n1)Sc1ncnc(OCC)c1N
### Response:
CCOc1ncnc(Sc2nc(C)cc(C)n2)c1N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CN1C(C(=O)/C([C@@H]1c1ccc(N(C)C)cc1)=C(/O)c1ccccc1)=O)C(=O)[O-]
### Response:
CN(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCC(=O)[O-])cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccco1)CN1C[C@H](CC1=O)C(OCC(=O)c1ccc2OCC(Nc2c1)=O)=O
### Response:
O=C1COc2ccc(C(=O)COC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)cc2N1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NS(=O)(=O)c1ccc(NC(=O)CCSCc2ccc(Cl)cc2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [5*]N[C@@H]([8*])C(=O)[O-]
### Response:
O=C(N[C@H](C(=O)[O-])C1CC1)c1ccncc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@H]1CCCC[C@@H]1[15*]
Fragment 2: [1*]C(=O)N[5*]
### Response:
O=C(N[C@H]1CCCC[C@@H]1n1cccn1)N[C@@H]1CCc2cc(F)ccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(OC)cc1C(=O)Nc1ccc(cc1)CC(NC1CC1)=O)Br
### Response:
COc1ccc(Br)c(C(=O)Nc2ccc(CC(=O)NC3CC3)cc2)c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COC[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)C1CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc2c(c1)CCC[C@H]2CC(=O)N1CCC[C@H](CNC(C)=O)C1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CCc1ccsc1)Oc1ccc(S(=O)(=O)N2CCCCC2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC/C([O-])=N/S(=O)(=O)c1ccccc1F
Fragment 2: [4*]CC1CC1
### Response:
O=S(=O)(/N=C(\[O-])COCC1CC1)c1ccccc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(S(=O)(=O)NCc2ccc(N3CCCCC3)cc2)cc1NC(C)=O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)c1cnn([C@H]2CCCN(C(=O)c3cc4cccc(OC)c4o3)C2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](O)CN(C)C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(OC)cc1
Fragment 2: [5*]N[C@H]1CCC[C@@]1(C)CO
### Response:
COc1ccc(O[C@@H](C)CNC(=O)N[C@H]2CCC[C@@]2(C)CO)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12CC[C@H](C(C)(C)C)Cc1sc(NC(c1oc(cc1)C)=O)c2C(OC)=O
### Response:
COC(=O)c1c(NC(=O)c2ccc(C)o2)sc2c1CC[C@H](C(C)(C)C)C2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1CC(=O)O[C@@H](C)Cn1cccn1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccs1
Fragment 2: [1*]C(=O)CN([5*])C
### Response:
CN(CC(=O)N1CCOC[C@@H]1C1CC1)C(=O)c1cccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)OC
Fragment 2: [5*]N1CCc2[nH]c3ccc([16*])cc3c2C1
### Response:
COC(=O)c1ccc2[nH]c3c(c2c1)CN(C(=O)N[C@@H](C)c1ccccc1)CC3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1nn(c(OC)c1CNC(=O)c1ccccc1C#N)C)C
### Response:
CCc1nn(C)c(OC)c1CNC(=O)c1ccccc1C#N |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)c1cc(C(=O)N[C@H](C)c2ccc3c(c2)CCC3)n(C)n1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)N(CC(C)(C)O)C(N[C@H]1[C@@H](c2ccc(Cl)c(F)c2)OCC1)=O
### Response:
CC(C)N(CC(C)(C)O)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(S(=O)(=O)N[5*])cc1
Fragment 2: [5*]Nc1ccc(C)c(Br)c1
### Response:
Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC(C)C)cc2)cc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CC3)c(Cl)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1[C@@H]2[C@H](C(=O)N1CN(C(=O)C(F)(F)F)c1cccc(C(F)(F)F)c1)[C@H]1C=C[C@@H]2C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1c(OC(=O)c2cccnc2)ccc2c1O/C(=C\c1ccncc1)C2=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CNS(=O)(=O)c1ccc(CCc2nc(-c3cccnn3)no2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)ccc([C@H](C)N(C)C(NCc2cc(C)ccc2)=O)cc1
### Response:
Cc1ccc([C@H](C)N(C)C(=O)NCc2cccc(C)c2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc([C@@H]2CN(C(C(=O)Nc3ccc(F)cc3F)=O)CCO2)cc1
### Response:
O=C(Nc1ccc(F)cc1F)C(=O)N1CCO[C@H](c2ccccc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC(CO)CC1
Fragment 2: [15*][C@H]1CCC[C@@H]1C[NH3+]
### Response:
[NH3+]C[C@H]1CCC[C@@H]1[NH+]1CCC(CO)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1OCCN(c1ccccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [5*][NH+]1CCC[C@H]1[13*]
### Response:
COc1ccc(OC)c([C@@H]2CCC[NH+]2CC(=O)Nc2cc(C)nn2-c2ccccc2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(NS(C)(=O)=O)c(OC)cc1Cl
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cccc1[14*]
Fragment 2: [14*]c1sccc1CC
### Response:
CCc1ccsc1Cn1cccc1C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(C)c(NC(=O)c2ccc(Br)cc2O)cc1OC
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*]N[C@@H]1CC[C@@H](SC)C1
### Response:
CS[C@@H]1CC[C@@H](NC(=O)c2cc(C(C)(C)C)on2)C1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CS(=O)(=O)[C@@H]1CCC[C@@H](O[C@]2(C[NH3+])CCCOC2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)C(C)(C)F)cc1S(N)(=O)=O
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H](COC)N1CCC(=O)N2CCCC[C@H]2C1=O
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCN1CC[NH+](Cc2ccsc2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCOC(=O)CCCNC(=O)N1CC[C@H](C(=O)[O-])[C@H]1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CCCCCC
Fragment 2: [13*][C@H]1[NH+]=C2CCCCN2C1=[NH2+]
### Response:
CCCCCC[C@H]1[NH+]=C2CCCCN2C1=[NH2+] |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1COC1CCN(C(=O)[C@H](C)c2ccsc2)CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)NC[C@H](O1)CSc1n(nnn1)-c1cccc(c1C)C
### Response:
Cc1cccc(-n2nnnc2SC[C@@H]2CNC(=O)O2)c1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@@H]1CC[NH+](C[8*])C1
Fragment 2: [3*]OCC
### Response:
CCOc1ccc(-c2nnn(C[NH+]3CC[C@@H](Cc4cnn(C)c4)C3)n2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccccc1O[C@H](C)CNC(=O)N[C@H](C)C(C)(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@H](Cl)CCC[C@H]1CCCN(S(C)(=O)=O)C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)N(c1cc(ccn1)[C@H]([NH2+]CC)C)C
### Response:
CC[NH2+][C@H](C)c1ccnc(N(C)c2ccccc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]1C[C@H](C)N([5*])C1
Fragment 2: [1*]C(=O)[C@@H]1Cc2cc(F)ccc2O1
### Response:
C[C@H]1C[C@@H](NC(=O)[C@@H]2Cc3cc(F)ccc3O2)CN1c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CC1)[C@@H](Cc1cc(C)ccc1)[NH2+]CC1(SC)CCOCC1
### Response:
CSC1(C[NH2+][C@H](Cc2cccc(C)c2)C2CC2)CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CC)csc([C@@H]2CCCN(C2)C(=O)c2cc(n(cc2)C)=O)n1
### Response:
CCc1csc([C@@H]2CCCN(C(=O)c3ccn(C)c(=O)c3)C2)n1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
NC(=O)[C@@H](CNc1ncccc1F)Cc1ccc(F)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CNC(=O)N[C@@H]2C[C@H]2c2cccc(Cl)c2)[nH+]c2n(c1)c(ccc2)C
### Response:
Cc1cccc2[nH+]c(CNC(=O)N[C@@H]3C[C@H]3c3cccc(Cl)c3)cn12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2ncnc3[nH]cnc23)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)([O-])c1cncc(c1)-c1ccc(c(C)c1)F
### Response:
Cc1cc(-c2cncc(C(=O)[O-])c2)ccc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])CN[5*]
Fragment 2: [1*]C(=O)C[8*]
### Response:
C[NH+](C)[C@@H](CNC(=O)Cn1ccnc1)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc([16*])cc1
Fragment 2: [3*]Oc1ccc(S([12*])(=O)=O)cc1
### Response:
N#Cc1nccnc1Oc1ccc(S(=O)(=O)N2CCCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S(=O)(N2CCC(CC2)C[NH3+])=O)ccc1C(C)(C)C
### Response:
CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C[NH3+])CC2)cc1 |
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