task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[NH+](C2CC2)C[C@H]1CNC(c1c(Cl)ccc(c1)Br)=O
### Response:
O=C(NC[C@H]1CC[NH+](C2CC2)C1)c1cc(Br)ccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(N2/C(=N/C3=NC4=c5ccccc5=NC4=[NH+]3)N[C@@]23C(=O)Nc2ccccc23)c(C)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOCCN(C)C(=O)[C@H](C)Oc1cccc(F)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H](C[NH3+])CC(C)C
Fragment 2: [8*]C(F)(F)F
### Response:
CC(C)C[C@H](C[NH3+])CN1CCC(C(F)(F)F)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCO[C@H]2CCCC[C@@H]21
Fragment 2: [4*]C[C@](C)([NH3+])CC
### Response:
CC[C@@](C)([NH3+])CN1CCO[C@H]2CCCC[C@@H]21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-c2cc(C(=O)N(Cc3ccco3)Cc3cccs3)no2)cc1F
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccccc1F)N1CCN(CC1)C(c1cccc(c1)[C@@H]1CN(C(=O)NC)CCC1)=O
### Response:
CNC(=O)N1CCC[C@H](c2cccc(C(=O)N3CCN(c4ccccc4F)CC3)c2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C(CN1C(=O)N[C@@](Cc2ccccc2Cl)(C2CC[NH2+]CC2)C1=O)NC1CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NCc1cc(OC)cc(c1)F)Nc1cc(-n2c(C)nnn2)ccc1
### Response:
COc1cc(F)cc(CNC(=O)Nc2cccc(-n3nnnc3C)c2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1csc(CC)n1
Fragment 2: [14*]c1csc(CC)n1
### Response:
CCc1nc(Cn2ncn3cccc3c2=O)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C(C)(C)C
Fragment 2: [1*]C(=O)C[4*]
### Response:
C[C@@H]1[C@H](C)CC[C@@H]1NC(=O)C[NH2+]C(C)(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(C)c(Cn2cnc(c2)CC[NH2+]CC)c(c1C)Br
### Response:
CC[NH2+]CCc1cn(Cc2c(Br)c(C)nn2C)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1cnc(C(N)=S)cn1
Fragment 2: [4*]C[C@H]1CCC[NH+]1CC
### Response:
CC[NH+]1CCC[C@@H]1CN(C)c1cnc(C(N)=S)cn1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC[C@H](C)NC(=O)[C@H]1CCC[NH+](Cc2ccc(C)c([N+](=O)[O-])c2)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(=O)CSc2nc3ccccc3c([O-])n2)ccc(OCC)cc1
### Response:
CCOc1ccc(C(=O)CSc2nc([O-])c3ccccc3n2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(CCC)c(nc2c1cccc2)C[C@]1(O)C[NH2+]CCC1
### Response:
CCCn1c(C[C@@]2(O)CCC[NH2+]C2)nc2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [5*]Nc1ccc2oc([14*])nc2c1
### Response:
CN(C)c1nc2cc(NC(=O)NNc3ccccc3Cl)ccc2o1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC/[NH+]=C(/NC[C@H](C(C)C)[NH+]1CCC(C)CC1)N1CC[C@@H](O)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1cccn2c(CN3C[C@@H](C)O[C@H](c4ccc(F)cc4)C3)cnc12
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CN1CCC([NH+](C)CCC(=O)[O-])CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CNC(C)=O)C2)c(C)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)[C@H]1CCO[C@H]1C
Fragment 2: [16*]c1ccc(Br)cc1
### Response:
C[C@@H]1OCC[C@@H]1C(=O)c1ccc(Br)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](NC(CN(S(=O)(=O)c2ccc3c(c(=O)n(C)c(=O)n3C)c2)C)=O)[C@@H](C)CCC1
### Response:
C[C@H]1CCCC[C@@H]1NC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC[C@H]1C[C@]1(O)c1cccc2ncccc12
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)CCOc1ccc(NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
Fragment 2: [5*]N1CCCCC[C@@H]1[13*]
### Response:
COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1CS[C@@H]2c3ccc(OC)c(OC)c3C(=O)N21
Fragment 2: [5*]NCCC(C)C
### Response:
COc1ccc2c(c1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCCC(C)C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1noc(CNc2ccc(C(=O)N3CCCC3)cc2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1c[nH]c2c1c(Cl)ccn2)NC[C@H](CN1CCOCC1)C
### Response:
C[C@H](CNC(=O)c1c[nH]c2nccc(Cl)c12)CN1CCOCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Sc1ccc(F)c(F)c1)C(=O)N(C)[C@H]1CCS(=O)(=O)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12n(c(nn1)SCC(Nc1cc(C)cc(c1)C)=O)c(C)c(c(=O)[nH]2)C
### Response:
Cc1cc(C)cc(NC(=O)CSc2nnc3[nH]c(=O)c(C)c(C)n23)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N([C@@H](C(NC1CCCC1)=O)c1ccccc1F)C(=O)c1occc1)c1c(cccc1)Cl
### Response:
O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccco1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)ccc(cc1)CNC([C@H]1CCCN(c2c3cccn3c3cccnc3n2)C1)=O
### Response:
Cc1ccc(CNC(=O)[C@H]2CCCN(c3nc4ncccc4n4cccc34)C2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cc(F)cc2c(NCCCOCC(F)(F)F)c(C#N)cnc12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC1CCC([NH+](C)C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H](C)C#N
Fragment 2: [1*]C(=O)c1ccccc1[16*]
### Response:
C[C@@H](C#N)CNC(=O)c1ccccc1-c1ccccc1C#N |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1-n1ncc(C(=O)N2CC[S@](=O)C(C)(C)C2)c1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(C)cc1C
Fragment 2: [3*]OCC
### Response:
CCOC(=O)C1CCN(C(=O)[C@H]2CCCN(c3cc(-n4nc(C)cc4C)ncn3)C2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH2+][C@]1(CO)CC[C@@H](N2CCO[C@H]3CCC[C@@H]32)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
C[C@H](NC(=O)N1CCCCCC1)c1cccc(NC(=O)c2ccccc2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1Cl
Fragment 2: [5*]NS(=O)(=O)C[8*]
### Response:
Cc1cc(C[NH+]2CCC(CNS(=O)(=O)Cc3ccccc3Cl)CC2)c(C)o1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1oc2ccc(O)cc2c1C(=O)N(C)CCOc1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ncc(S(C)(=O)=O)c(N2C[C@H]3CC=CC[C@H]3C2)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(NC(=O)Cn2c(Cl)nc3ccccc32)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc([C@@H]2CCCN2C(=O)NC[C@@H](CCO)c2ccccc2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCc1ccccc1NC(=O)c1cc(=O)oc2cc(OC)ccc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S[C@@H](NC(CF)=O)C(Cl)(Cl)Cl)ccc1
### Response:
O=C(CF)N[C@H](Sc1ccccc1)C(Cl)(Cl)Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccc(OC(F)F)c(F)c1)C(=O)N1CCC2(CCCCC2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1ccnc1C(=O)N1CCc2[nH]nc(COc3cccc(Cl)c3)c2C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnn(CCCNC(=O)NC2[C@H](C)CCC[C@@H]2C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cl)cc1NC(=O)c1cnn(-c2cccc(Cl)c2C)c1C1CC[NH2+]CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@](CC(N1CCC[C@@H]1C1CCC1)=O)(c1oc(cc1)C)(O)C(F)(F)F
### Response:
Cc1ccc([C@](O)(CC(=O)N2CCC[C@@H]2C2CCC2)C(F)(F)F)o1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)cc1[N+](=O)[O-]
Fragment 2: [6*]C(=O)[O-]
### Response:
Cc1c(C(=O)[O-])nnn1-c1ccc(Cl)cc1[N+](=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc2c1[nH]cc2)C(=O)N(CC)[C@@H](C)c1ccc(cc1)C#N
### Response:
CCN(C(=O)c1cccc2cc[nH]c12)[C@@H](C)c1ccc(C#N)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)Nc1cccc(S(N)(=O)=O)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CNc1ccc([C@H]2CN(Cc3ccc(OC)cc3)CCO2)nc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1noc([14*])n1
Fragment 2: [16*]c1ccc(Br)cc1
### Response:
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2c2nc(-c3ccc(Br)cc3)no2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]SCC
Fragment 2: [4*]Cc1cccnc1C
### Response:
CCSCC[C@@H](C)[NH+](C)Cc1cccnc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CCN1C([C@H]1OCCC1)=O
### Response:
COc1cc(NC(=S)N2CCN(C(=O)[C@@H]3CCCO3)CC2)c(OC)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CC1(O)CCCCC1)Nc1ccccc1OCc1cscn1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@H]([C@@H](C)O)[NH+]1CC[C@@](C)(C(=O)[O-])C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC1
Fragment 2: [5*]N[C@H]1C[NH+]([5*])C[C@@H]1C
### Response:
CC(C)[NH+]1C[C@H](NCCCC(=O)NC2CC2)[C@@H](C)C1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCn1cc(C(=O)N(C)CC2CCCC2)cn1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1N=C(c2ccccc2)c2ccccc2N(Cc2cccc(Cl)c2)C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)cc([N-]S(=O)(c2cn(nc2)C(C)C)=O)ccc1[N+](=O)[O-]
### Response:
Cc1cc([N-]S(=O)(=O)c2cnn(C(C)C)c2)ccc1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ccc(Cl)cc1
### Response:
Nc1ccc(SCC(=O)Nc2ccc(Cl)cc2)c(F)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(Cl)cc1[N+](=O)[O-]
Fragment 2: [1*]C(=O)c1ccccc1C
### Response:
Cc1ccccc1C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-] |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
C[C@@H]1C[C@@](O)(Cc2ccc(OC(F)(F)F)cc2)CS1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CSc1nc2c(s1)cccc2)(NNC(=O)c1c(OCC)nccc1)=O
### Response:
CCOc1ncccc1C(=O)NNC(=O)CSc1nc2ccccc2s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSc1ncc(C(=O)NNC(=O)c2ccco2)n1-c1ccccc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CC)n1ccc(C[C@@H]([NH3+])[C@H]2C[NH+](C)CCN2C)n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([8*])O
Fragment 2: [5*]Nc1nnc([14*])s1
### Response:
Cn1cc([C@H](O)CNC(=O)Nc2nnc(-c3ccccc3)s2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
FC(F)COc1ncccc1C[NH2+][C@H]1CCOc2ccccc21
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(C(=O)N[C@@H]2CCCN(c3ccc(F)cc3C)C2)c1F
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(/C=C/C2=[NH+]CCN2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N[C@H](CC(=O)Nc1c2c(nn1-c1ccccc1)CCC2)c1cccs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(OC)CCSc1nc(nc(c1)C)-c1ncccc1
### Response:
COC(=O)CCSc1cc(C)nc(-c2ccccn2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [14*]c1nc2ccccc2[nH]1
### Response:
CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
COc1ccc(N2CCN(C(=O)C[NH+]3CCC(C)(C)C3)CC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC[NH+](CC(=O)Nc1ccc2c(c1)OCCO2)Cc1cccc([N+](=O)[O-])c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1ccc(O)c(C(=O)N2CCC[C@H]2c2c(C)n[nH]c2C)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]c2cc(NC(=O)c3c(O)cc(F)cc3F)ccc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC([15*])CC1
Fragment 2: [1*]C(=O)N1CCC([15*])CC1
### Response:
Cn1nc(C2CCN(C(=O)NC3CCCCCC3)CC2)n(-c2ccccc2)c1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC([15*])CC1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CCc1ccc(C[NH+]2CCC(CC(=O)N3CCN(C)CC3)CC2)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(=O)Nc1ccc(NC(=O)[C@]23CC[C@H](C[C@@H]2Br)C3)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccnc1
Fragment 2: [3*]OCC
### Response:
CCOc1cccc(/C(N)=N/C(=O)Cc2csc(-c3cccnc3)n2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1(CC1)[C@@H](N(C)C(=O)Nc1cnc(cc1)Oc1cccnc1)C
### Response:
C[C@H](N(C)C(=O)Nc1ccc(Oc2cccnc2)nc1)C1(C)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1noc([C@@H](C)[NH+]2CC=C(c3cccc(OC)c3)CC2)n1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1COc2c1cc(C[NH3+])c(c2)OCC(C)(C(=O)OC)C
### Response:
COC(=O)C(C)(C)COc1cc2c(cc1C[NH3+])OCO2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1C[C@@H](N(C)C(=O)c2cn(C)nc2C(C)(C)C)CC[NH+]1C
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(C2(C(=O)N[C@H]3C[C@H](CCC3)SC)CCOCC2)cc1
### Response:
CS[C@H]1CCC[C@@H](NC(=O)C2(c3ccccc3)CCOCC2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)c1ccnc(OC(C)(C)C)c1)c1ccc(NC(N)=O)cc1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](c1ccccn1)[C@@H](Cl)CCc1ccco1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H]1CN(CCC1)c1ncnc(NCCC(C)C)c1[N+](=O)[O-]
### Response:
CC(C)CCNc1ncnc(N2CCC[C@H](C)C2)c1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CCC
Fragment 2: [14*]c1nnc2cc(C)nc(C)n12
### Response:
CCC[C@@]1(c2nnc3cc(C)nc(C)n23)CCC[NH2+]C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)c(-c2csc(NC(=O)c3cccnc3)n2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(Nc1ccc(F)cc1)[C@@H]([NH2+]C1CCCCC1)c1ccccc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CSc1nc2ccccc2c(=O)n1C1CCCC1)Nc1ccc(F)cc1[N+](=O)[O-]
### Response:
3 |
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