task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOc2ccc(S(=O)(=O)N([5*])C)cc21
Fragment 2: [4*]Cc1ccccc1
### Response:
CC(=O)N1CCOc2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc21 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
c1ccc(-c2nc3sc4c(c3c3nncn23)CCC4)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccc(SC)cc1
Fragment 2: [7*]C1C[N+](C)(C)CC([7*])C1=O
### Response:
CSc1ccc(/C=C2/C[N+](C)(C)C/C(=C/c3ccc(SC)cc3)C2=O)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
OC[C@H]1CCCCN1c1ccc2nccnc2n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)c1ccc(C(=O)NCC2(c3cccc(F)c3)CCOCC2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [6*]C(=O)CCC/C([O-])=N/S(=O)(=O)c1ccc(C)cc1C
### Response:
Cc1ccc(S(=O)(=O)/N=C(\[O-])CCCC(=O)c2ccc(F)cc2)c(C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]1CN2CCCC[C@@H]2CO1
Fragment 2: [5*]NC[C@@H]1CN2CCCC[C@@H]2CO1
### Response:
O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)NC1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CO/N=C\C(C#N)=C/c1cccnc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c([C@H]([NH2+]C[C@H]2CCN(C2)c2c(OC)cccc2)C)scc1
### Response:
COc1ccccc1N1CC[C@H](C[NH2+][C@H](C)c2nccs2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H]1[C@H](O)CN(C(Cc2c(Cl)cc([N+]([O-])=O)cc2)=O)CC1
### Response:
C[C@@H]1CCN(C(=O)Cc2ccc([N+](=O)[O-])cc2Cl)C[C@H]1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCCC12C[NH2+][C@H](CC)CN2Cc1sccn1
### Response:
CC[C@@H]1CN(Cc2nccs2)C2(CCCCC2)C[NH2+]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccccn1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC[NH+]([5*])CC1
Fragment 2: [4*][C@H](C)CCCC=C
### Response:
C=CCCC[C@@H](C)[NH+]1CCC(NC(=O)c2ccoc2C)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCC(O[3*])CC1
Fragment 2: [5*]N1CCC([15*])CC1
### Response:
O=C(N[C@H]1C[C@@H]2CCCc3cccc1c32)N1CCC(OCCCO)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC1CCC(C)(CC1)C)(=O)N[C@@H]1[C@H](CCCC1)CO
### Response:
CC1(C)CCC(NC(=O)N[C@H]2CCCC[C@@H]2CO)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)CC1CC[NH+](Cc2ccc(-n3cncn3)cc2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCC(C)CC1
Fragment 2: [1*]C(=O)N[5*]
### Response:
CC1CC[NH+](CCCNC(=O)NCc2ccc(Cl)nc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ncnc2c1nc([C@@H](C)Cl)n2[C@H](C)C(N)=O
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](c1ccc(Cl)cc1)[NH+]1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(F)ccc1F
Fragment 2: [15*][C@H]1CC(=O)NC2=NC(SC)=NC(=O)[C@@H]21
### Response:
CSC1=NC(=O)[C@H]2C(=N1)NC(=O)C[C@@H]2c1cc(F)ccc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
OC[C@H](O)c1cc(F)c(F)c(F)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C([NH2+][C@H](C)c2cnccc2)CCN(C1)C(=O)c1ccccc1F
### Response:
C[C@@H]([NH2+]C1CCN(C(=O)c2ccccc2F)CC1)c1cccnc1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1cccc(OCCn2c([C@H]3CC(=O)N(C4CCCCC4)C3)nc3ccccc32)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CCc1nc(CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)no1)N1CCCC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(C)N[C@@]1(C#N)CC[C@@H](N(C)C[C@@H]2CC[NH+](C)C2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC[C@H](O)C[8*]
Fragment 2: [4*]Cc1ccccc1F
### Response:
Cc1ccc(C)c(-c2nn(C[C@@H](O)COCc3ccccc3F)c(=O)c3ccccc23)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(/C=C2\SC(Nc3cc(C)ccc3O)=NC2=O)c(OC)c1OC
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC(=O)N(c3ccc(F)cc3)C2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(=O)ccc2c(ccc(NC(Nc3cn(CC[NH+](C)C)nc3)=O)c2)o1
### Response:
C[NH+](C)CCn1cc(NC(=O)Nc2ccc3oc(=O)ccc3c2)cn1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCCCn1c(NCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+]1[C@H]2CC[C@@H]1CN(Cc1c[nH]c[nH+]1)CC2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([4*])(C)C
Fragment 2: [1*]C(=O)C(C)(C)O[3*]
### Response:
CC(=O)Cc1nsc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(=O)Nc1c(-c2ccc(C)cc2)c(C)nn1-c1ccc(C(=O)N2CC[NH+](C)CC2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(F)cc1NC(=O)C(=O)N[C@@H]1C[C@](C)(OC)C1(C)C
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+]C[C@H](C)C(=O)Nc1snc(C)c1C(=O)[O-]
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCN(CCC1)C(=O)C1CCCC1
### Response:
O=C(C1CCCC1)N1CCCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1c2cc(I)ccc2nc(/C=C/c2ccccn2)n1Cc1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)c(Cl)c1
Fragment 2: [4*]CCO
### Response:
COc1ccc(Nc2nc(NCCO)nc3c2cnn3C)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(N[C@@H](C(=O)[O-])C(C)C)c2c3c(sc2n1)CCCC3
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CCN[5*]
Fragment 2: [1*]C(=O)c1ccc(F)cc1F
### Response:
O=C(CCNC(=O)c1ccc(F)cc1F)N[C@H]1c2ccccc2C[C@H]1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](c1c(C)onc1C)NC(=O)CCc1n(cnn1)-c1ccccc1
### Response:
Cc1noc(C)c1[C@H](C)NC(=O)CCc1nncn1-c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)S(=O)(=O)c1cc(C(=O)NCc2ccco2)ccc1Cl
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccnn1-c1ccc(cc1)[C@@H](NC(=O)N1CCCC1(C)C)C
### Response:
C[C@H](NC(=O)N1CCCC1(C)C)c1ccc(-n2cccn2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1sccc1Br
Fragment 2: [8*][C@H](C)[C@H]([8*])O
### Response:
C[C@@H](c1ccccn1)[C@@H](O)c1sccc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(OCC(=O)N1CCCCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1cc(NC(=O)Cn2cnc3c(sc4ncccc43)c2=O)cc(OC)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSCC(=O)NNC(=O)c1cc2cc(C(F)(F)F)ccc2n1C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cccc(NCc2cc(Br)cs2)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc([C@H]2OCCN(Cc3cnc(s3)C3CCC3)C2)sc1
### Response:
c1csc([C@@H]2CN(Cc3cnc(C4CCC4)s3)CCO2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(S(=O)(c1ccc(OC)cc1)=O)[C@@H](C)C(=O)N1C[C@H](CCC1)CC
### Response:
CC[C@H]1CCCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(OC)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1F
Fragment 2: [8*][C@@H](O)c1cccc([16*])c1F
### Response:
O[C@H](c1ccccc1F)c1cccc(C(F)(F)F)c1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccccc1[N+](=O)[O-]
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COCCS(=O)(=O)NC[C@H](O)c1c(F)cccc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N[C@@]1(C#N)CC[C@H](N(C)C[C@@H]2CCC[NH+]2C)C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1CSC2=N[C@H]3CCCC[C@@H]3C(=O)N21
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(C[C@H]1CSC2=N[C@H]3CCCC[C@@H]3C(=O)N21)OCc1cc(-c2ccc3c(c2)OCO3)on1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)ccc(/C(C)=N/n2c(nnc2[S-])Cc2ccccc2)c1
### Response:
COc1ccc(/C(C)=N/n2c([S-])nnc2Cc2ccccc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCN(C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1)[C@H]1CCS(=O)(=O)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCCOc2c1c(cc(c2)CC(NC[C@H]([NH+](C)C)c1cc(ccc1)OC)=O)Cl
### Response:
COc1cccc([C@H](CNC(=O)Cc2cc(Cl)c3c(c2)OCCCO3)[NH+](C)C)c1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCC[C@@H]1CN(C(=O)Cc2ccc(NC(C)=O)cc2)CCO1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1Cc2ccccc2CN1[5*]
Fragment 2: [8*]Cn1ccnc1C
### Response:
CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1ccc(Cn2ccnc2C)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)NC(=O)C[N+]12CC[N+](CC(=O)NC(C)C)(CC1)CC2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(=O)CSc2n(nnn2)-c2ccccc2)cc(C(=O)OC)c1Cl
### Response:
COC(=O)c1cc(NC(=O)CSc2nnnn2-c2ccccc2)ccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(N)=O)cc1NC(=O)N(Cc1cccc(F)c1)C[C@H]1CCCO1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1C[C@@]12CCc1ccccc12
Fragment 2: [5*]N(C)[C@H]1CCC[C@@H]1S(C)(=O)=O
### Response:
CN(C(=O)[C@@H]1C[C@@]12CCc1ccccc12)[C@H]1CCC[C@@H]1S(C)(=O)=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(F)c1)O[C@H]1CC[C@@](NC(C)C)(C#N)C1
### Response:
CC(C)N[C@@]1(C#N)CC[C@H](Oc2ccccc2F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@@]1(CO)CCC[C@@H](Oc2ccccc2C)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@@H]1[13*]
Fragment 2: [14*]c1nc2ccccc2n1CC
### Response:
CCn1c([C@H]2CCCN2C(C)=O)nc2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1Cc2cc(S(N)(=O)=O)ccc2N1Cc1c(Cl)cccc1Cl
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccc(Cl)cc2Cl)n2ncnc2N1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc2n(n1)CCC(=O)N2CC(=O)NC(C)C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])CC
Fragment 2: [4*][C@@H](C)CS(=O)(=O)CC
### Response:
CCN(C(=O)c1ccc2ccccc2n1)[C@@H](C)CS(=O)(=O)CC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H]1CCCO1)[C@@H]1CCCN(c2ccc(=O)n(-c3ccc(F)cc3)n2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Brc1oc(CO)cc1S(=O)(N(C[C@H]1[NH+](CCC1)C)C)=O
### Response:
CN(C[C@@H]1CCC[NH+]1C)S(=O)(=O)c1cc(CO)oc1Br |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCO[C@@H]1CC)[C@@H]1CCC[C@](CO)(C1)[NH2+]C
### Response:
CC[C@@H]1CN([C@@H]2CCC[C@@](CO)([NH2+]C)C2)CCO1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CS(=O)(=O)N1CCN(c2ccc(OC(F)F)cn2)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(C([1*])=O)cc1
Fragment 2: [3*]OC(C)(C)C
### Response:
CS[C@H](C)CNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)C[C@@H](C)O1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CCN(Cc2cnc(CC)s2)CC1)C(Nc1ccc(c(Cl)c1)F)=O
### Response:
CCc1ncc(CN2CCC(C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC[C@H]1CCCO1
Fragment 2: [4*]C[C@H]1CCCO1
### Response:
CCNC(=O)c1cc(-c2cccc(OC[C@H]3CCCO3)c2)nc(N)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)Oc1cc(CNC(=O)c2ccc(C#N)[n-]2)ccn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(N2CCN(C(=O)CN(C)S(=O)(=O)c3ccc4c(c3)nnn4C(C)C)C[C@@H]2C)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1cc(ccc1)-c1c[nH]nc1[C@H]1CCC[NH+]1CCOc1ccccc1)C
### Response:
COc1cccc(-c2c[nH]nc2[C@H]2CCC[NH+]2CCOc2ccccc2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1n[nH]cc1CN1CCO[C@](C)(c2cnn(C)c2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CO[C@]1(C)C[C@H](NC(=O)NCc2ccnc(OCC(F)F)c2)C1(C)C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(=O)c2cccc(NC(/C=C/c3ccccc3OC)=O)c2)c(cc1)C([O-])=O
### Response:
COc1ccccc1/C=C/C(=O)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(C(SC)=NC1)C(=O)c1cc(c(cc1)Cl)Cl
### Response:
CSC1=NCCN1C(=O)c1ccc(Cl)c(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1c2ccccc2C(=O)N1CCSCCc1ccncc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(Oc1ccc2nccnc2c1)C(C1CC1)C1CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1C[NH2+][C@@H](C)c1nc2ccccc2s1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1noc(NC(=O)CSc2nc3ccccc3[nH]2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(C)OC(=O)N1CCC(NC(=O)N2CCC[C@H](C)[C@H]2C)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](Nc1cc(C)nc(COC)n1)c1cccc([N+](=O)[O-])c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1ccc(NC(=O)C(=O)N[C@@H](C)Cc2cccs2)c(Cl)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(C)cc1[14*]
Fragment 2: [5*]Nc1cc(C)nn1C[8*]
### Response:
Cc1cc(NC(=O)NC2CC[NH+](CC(N)=O)CC2)n(Cc2ccccc2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH2+]1CC[C@@H](CNC(c2cccc3c2OCCO3)=O)C1
### Response:
O=C(NC[C@@H]1CC[NH2+]C1)c1cccc2c1OCCO2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCc1ccc(Cl)c(CC)c1NC(=O)C[C@@H]1CCS(=O)(=O)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cccc(NC(=O)CCNC(=O)c2cnc([C@H]3CCCO3)s2)n1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(N2CCOCC2)ccc1CN/C(=[NH+]\C)NCc1ccsc1
### Response:
C/[NH+]=C(\NCc1ccc(N2CCOCC2)cc1)NCc1ccsc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CN(C(=O)C(=O)NCCc2cccs2)c2ccccc21
### Response:
2 |
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