task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(CC(=O)N2CCN(c3ncccc3F)CC2)c(Cl)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[NH+]([5*])[C@H]([13*])C1
Fragment 2: [12*]S(=O)(=O)C1CC1
### Response:
CC(C)[C@@H]1CN(S(=O)(=O)C2CC2)CCC[NH+]1Cc1ccc(F)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cc([16*])c2ccccc21
Fragment 2: [5*]NC1CCCCC1
### Response:
COC(=O)c1cn(CC(=O)NC2CCCCC2)c2ccccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H]([NH3+])Cc1cccn1Cc1ccnc2ccccc12
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC1c1n(c(S[C@@H](C)C(NC2CCC(CC2)C)=O)nn1)-c1ccccc1
### Response:
CC1CCC(NC(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(ccc1)=[NH+][C@H](c1ccccc1NC(C(C)C)=O)C(=O)[NH+]=2
### Response:
CC(C)C(=O)Nc1ccccc1[C@H]1[NH+]=c2ccccc2=[NH+]C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OC)cc2C(N(c3ccccc3C([O-])=O)C(=O)c2cc1)=O
### Response:
COc1ccc2c(c1)C(=O)N(c1ccccc1C(=O)[O-])C2=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CC[C@H](O)[C@H](C[NH+]2CCC(C)(C)C2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H](C)c1cc(C)sc1C
Fragment 2: [5*]N([5*])CC
### Response:
CCN(C[C@@H]1CCOC1)C(=O)N[C@H](C)c1cc(C)sc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3
Fragment 2: [4*]Cc1ccccc1
### Response:
N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1ccccc1OCc1ccccc1)OCO3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cccc(C)c1NC(=O)Nc1ccc(N2CCCC2)c(C(=O)N[C@H](C)c2ccccc2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=Cc1ccc(N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)c([N+](=O)[O-])c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC[NH2+][C@H](Cc1ccccc1)[C@@H]1CN(CC)CCO1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)[NH+]1CCN(c2ccc(C(C)=O)c(O)c2)CC1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[C@H](C)NC(=O)[C@@H](C)[S@@](=O)Cc1cn2ccccc2n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)C(=O)c1cccc(OC(=O)C2CC=CC2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C(=O)NCCc2ccc[nH]2)cnn1C1CCCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O[C@H](Cc1nccs1)c1cccc(Cl)c1F
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(Nc2nccs2)cc([C@@H]2CCCN2C(=O)CC2(O)CCCCC2)[nH+]1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(-c2nnc(SCC(=O)c3cc4ccccc4oc3=O)o2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCC[C@H]1[13*]
Fragment 2: [1*]C(=O)c1cnc([14*])nc1C
### Response:
Cc1nc([C@@H]2CCCCN2C(=O)C[NH+](C)C)ncc1C(=O)N1CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C(=O)N[C@H](C(=O)N2CCCC2)C2CCN(C(=O)CCc3ccccc3)CC2)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
NC(=O)[C@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2)C1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccc(/C=C/C(=O)c2cncc(F)c2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1[C@H]2CCCC[C@@H]12
Fragment 2: [16*]c1ccccc1
### Response:
CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)C2[C@H]3CCCC[C@@H]23)C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(N[C@@H](C)c2ccc3c(c2)NC(=O)CO3)nc(C)c1CC(C)C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)CCC[C@](O)([C@]2(C#N)CCc3ccccc32)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1(C(=O)OCc2ccc(C#N)cc2)CC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1ccccc1CNC(N(CC)CCCC)=O
### Response:
CCCCN(CC)C(=O)NCc1ccccn1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(F)cc1[C@@H](C(=O)[O-])[NH+](C)CCn1ccnc1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cnc2ccc(F)cc2c1
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1csc(N(C)C(=O)c2cnc3ccc(F)cc3c2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)Nc1ccc(NC(=O)c2cccc(Cl)c2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCc1ccc(NC(=O)CN2C(=O)C(c3ccc(C(C)(C)C)cc3)=NC2(C)C)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cn1cnc2cc(OS(=O)(=O)/C=C/c3ccccc3)ccc21
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(NC(=O)C(Cl)=C(Cl)Cl)c1ncccc1[N+](=O)[O-]
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC[NH+]1C[C@H](c2ccccc2)CC2(CCN(C(=O)c3ccon3)CC2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1OCC(=O)Nc1scc(-c2c(cc(cc2)Cl)Cl)n1)C(=O)C
### Response:
CC(=O)c1ccc(OCC(=O)Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CC[NH2+]Cc1c(Cl)cccc1N1CCCC1)Nc1ccccc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]NCCCC
### Response:
CCCCNC(=O)CSc1nc(-c2ccccc2)no1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc2c(c1)[C@H]([NH3+])[C@H](S(=O)(=O)CC(C)C)CC2
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=S(=O)(Cc1nc(-c2cccs2)no1)c1ccc2ccccc2n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1sc(NC(=O)c2n[nH]c3ccc(C)cc23)nc1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nnc2ccc(C(=O)N3CCCCC[C@H]3c3cccn3C)cn12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccccn1
Fragment 2: [1*]C(=O)C[8*]
### Response:
COc1ccc2c(CC(=O)NCc3ccccn3)coc2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCCC1
Fragment 2: [16*]c1ccccc1
### Response:
Cc1nnc2ccc(N[C@@H](Cc3ccccc3)C(=O)N3CCCCC3)nn12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C)n(-c2cccnc2)c2ncn3nc(-c4ccncc4)nc3c12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC[C@H](C)n1c([S-])nnc1-c1ccccc1F
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cnc(cc1)-c1cc(C(=O)NCC[NH+]2CCCCC2)c2c(ccc(C)c2)n1
### Response:
Cc1ccc2nc(-c3ccccn3)cc(C(=O)NCC[NH+]3CCCCC3)c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC[C@@H]1C
Fragment 2: [15*][C@@H]1CC[C@H](O)C1
### Response:
C[C@H]1CCCC[NH+]1[C@@H]1CC[C@H](O)C1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccccc1OCCC(=O)N1CC[C@H](Cc2ccccc2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Fc1cc(F)ccc1C(NCC(N([C@@H](c1cc(Cl)ccc1)C)C)=O)=O
### Response:
C[C@H](c1cccc(Cl)c1)N(C)C(=O)CNC(=O)c1ccc(F)cc1F |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CS[C@H](C)c1cccc(NC(=O)c2cc(F)ccc2F)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1c[nH]nc1-c1ccccn1)N1CCN(C(=O)c2ccoc2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cc(C(=O)N[C@H]2C[C@H]3CC[C@@H]2O3)c(-c2ccccc2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)n1N[C@H](C)CS(C)(=O)=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCCC[C@@H](C(=O)OC)C(=O)[C@@H]1CCc2ccccc2C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(O[C@@H](n1ncc(c1)I)C)C
### Response:
CCO[C@H](C)n1cc(I)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN1CCO[C@H](C[NH2+]Cc2cncn2C2CC2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc(C#N)cc1
Fragment 2: [5*]N1CC[C@@H]([15*])C1
### Response:
CC/[NH+]=C(/NCc1ccc(C#N)cc1)N[C@@H]1CCN(c2ccccc2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+]1CCN(c2cc(C[NH2+][C@@H](c3ccccc3C)C3CC3)ccn2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1csc(-c2cccs2)n1)N1CCc2ccc(O)cc2C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CN(CC(=O)Nc2nccs2)C[C@H](C)S1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CN(C(=O)c2cnccn2)[C@H](C(=O)Nc2ccc(F)cc2)c2ccccc2C)cc1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccco1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn(CCO)c2ncc(C(=O)c3cc(Cl)cc(Cl)c3O)cc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1noc2nc(-c3ccccc3F)cc(C(=O)NCC(=O)NCc3ccco3)c12
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCN(c2cc(NC(=O)COc3ccc(C(C)C)cc3)ncn2)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [5*]N1CC[C@H](C(=O)OC)c2ccccc21
### Response:
COC(=O)[C@H]1CCN(C(=O)CCc2ccc(F)cc2F)c2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O/N=C(/N)c1ccc(OC)cc1OC
Fragment 2: [16*]c1ccccc1
### Response:
COc1ccc(/C(N)=N\OCc2cc(-c3ccccc3)on2)c(OC)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(CN1C(=O)[C@]2(CCC1)CCN(C2)C(=O)c1nc(ccc1)C)(C)C
### Response:
Cc1cccc(C(=O)N2CC[C@]3(CCCN(CC(C)(C)C)C3=O)C2)n1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc([C@H](C)N(C)C(=O)c2cc(Cc3ccccc3Cl)no2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(c1)S(N1CCC(CC1)C(Nc1c(cccc1)I)=O)(=O)=O)F
### Response:
O=C(Nc1ccccc1I)C1CCN(S(=O)(=O)c2ccccc2F)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]Cc1cc(Br)c(OC)c(Br)c1
Fragment 2: [4*]Cc1ccco1
### Response:
COc1c(Br)cc(C[NH2+]Cc2ccco2)cc1Br |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CS[C@@H]1CC[C@H](NC(=O)Cc2csc(N3CCNC3=O)n2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-n2c(C)nnc2SCc2cc(F)cc3c2OCOC3)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)sc2c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc([N+](=O)[O-])cc1Cl
Fragment 2: [8*]CON
### Response:
NOCc1ccc([N+](=O)[O-])cc1Cl |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC(C)(C)[C@@H](O)CN1CCN([C@H]2CCOC2=O)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1n[nH]c2ccccc12
Fragment 2: [5*]NCCC(F)(F)F
### Response:
O=C(NCCC(F)(F)F)c1n[nH]c2ccccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O[C@@H](c1ccncc1)[C@@H]1C[NH2+]CCO1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C)(c1ncnc(c1)O[C@H]1CN(S(c2ccccc2)(=O)=O)CC1)C
### Response:
CN(C)c1cc(O[C@@H]2CCN(S(=O)(=O)c3ccccc3)C2)ncn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(CCNC(=O)c2cc(=O)c(OC)co2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][N-]/C(=N\S(=O)(=O)c1ccccc1)C(F)(F)F
Fragment 2: [16*]c1ccc(Br)cc1
### Response:
O=S(=O)(/N=C(\[N-]c1ccc(Br)cc1)C(F)(F)F)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(CCN1C(Nc1cnc(s1)-c1ccccc1)=O)(C)C
### Response:
CC1(C)CCN(C(=O)Nc2cnc(-c3ccccc3)s2)C1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCOC(=O)c1cnn([C@H]2CCCN(C(=O)[C@H]3CCCO3)C2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCCCC1
Fragment 2: [5*][NH2+][C@]([8*])(C)CO
### Response:
CCN(C(=O)C[NH2+][C@](C)(CO)C1CCCCC1)[C@@H]1CCS(=O)(=O)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1csc(-c2ccc(Cl)s2)n1)NCc1nnc2n1CCC2
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)C
Fragment 2: [5*][NH+]1C[C@@H]2CCCCN2C[C@@H]1[13*]
### Response:
CC[C@@H](C)C[NH+]1C[C@@H]2CCCCN2C[C@@H]1C(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc2ccccc2c(=O)[nH]1
Fragment 2: [5*]Nc1cc(C)n[nH]1
### Response:
Cc1cc(NC(=O)CCCc2nc3ccccc3c(=O)[nH]2)[nH]n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc([N+](=O)[O-])ccc1C
Fragment 2: [1*]C(=O)c1cccc(S([12*])(=O)=O)c1
### Response:
Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N1CCCN(Cc2ncn(-c3ccccc3)n2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](c2c(c(ccc2)F)SC1)NCc1scc(Br)c1
### Response:
Fc1cccc2c1SCC[C@H]2NCc1cc(Br)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([O-])[C@]1(Cc2nonc2C)CCOc2c1cccc2
### Response:
Cc1nonc1C[C@@]1(C(=O)[O-])CCOc2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ncc([16*])cc1Cl
Fragment 2: [16*]c1cncc(Cl)c1
### Response:
NC(=O)c1cnc(Oc2cncc(Cl)c2)c(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(Cc1nc2ccccc2c(=O)[nH]1)Cc1ccsc1C(=O)OC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccnc1C[C@@H](N[C@H]1CCSc2ccccc21)C(F)(F)F
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCCN(S(=O)(=O)NCc2cccnc2-n2cncn2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1[nH+]c(C)n(c1)CCCC(NC[C@H]1c2c(C(C)(CC1)C)cccc2)=O
### Response:
Cc1[nH+]ccn1CCCC(=O)NC[C@@H]1CCC(C)(C)c2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(/C=C/C(NC2N=NN=N2)=O)cc1)C(C)C
### Response:
CC(C)c1ccc(/C=C/C(=O)NC2N=NN=N2)cc1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.