task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(cc1)-n1nnnc1NC[C@H](Cc1sccc1)C
### Response:
C[C@H](CNc1nnnn1-c1ccccc1)Cc1cccs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(#N)c1cccc(C[NH+](C)[C@H](C(=O)NC2CC2)c2ccccc2)c1
### Response:
C[NH+](Cc1cccc(C#N)c1)[C@H](C(=O)NC1CC1)c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[NH+](Cc2ccccc21)C(C)(CNC(CC[C@H]1C(NC(=O)N1)=O)=O)C
### Response:
CC(C)(CNC(=O)CC[C@@H]1NC(=O)NC1=O)[NH+]1CCc2ccccc2C1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)Cc1ccc([C@@H]2CC[NH2+][C@H]2C(=O)[O-])cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(Oc2ccc(nn2)Cl)ccc1NC(=O)N1CC[C@@H]([C@@H](O)C1)C
### Response:
C[C@H]1CCN(C(=O)Nc2ccc(Oc3ccc(Cl)nn3)cc2)C[C@@H]1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1ccc(Cl)cc1
Fragment 2: [5*]Nc1ccc(C)cc1
### Response:
Cc1ccc(NC(=O)c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)ccc2F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1c(cc(c(NC([C@H](C)N2CCN(S(=O)(c3c(C)noc3C)=O)CC2)=O)c1)OC)Cl
### Response:
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)c2c(C)noc2C)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1cc(C(=O)Nc2nccs2)c(CC2CC[NH+](Cc3ccc(Cl)c(F)c3)CC2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC(=O)c1ccc(NC(=O)N[C@@H]2CC=CCC2)cc1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1ccc(F)cc1
Fragment 2: [5*]Nc1cccc(N[5*])c1
### Response:
O=C(NCCc1ccc(F)cc1)Nc1cccc(NC(=O)c2cccs2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C[NH3+])cc1
Fragment 2: [5*]N([5*])c1ccc(C[NH3+])cc1
### Response:
CCc1ccc(C(=O)N(c2ccc(C[NH3+])cc2)C2CC2)o1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1noc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)C2)n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
C[C@@H]1CCCC[C@H]1[NH+]1CCC([NH2+][C@@H]2CCCCC[C@@H]2CO)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1ccccc1C[C@@H](C(F)(F)F)Cl
### Response:
FC(F)(F)[C@@H](Cl)Cc1ccccn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(OC(=O)CCCNC(=O)C2CC2)cc(C)c1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)N[C@@H]1C(=O)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccc(OC)c(F)c1
Fragment 2: [6*]C(=O)C[7*]
### Response:
COc1ccc(/C=C/C(=O)c2ccc(SC)c(OC)c2)cc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc([14*])o1
Fragment 2: [8*]Cc1ccc([14*])o1
### Response:
Cc1cc(C)n(C(=O)c2ccc(Cn3nc(C)c(Cl)c3C)o2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2noc(C)c2-c2nnc(CSc3nc(C)c(n3C[C@@H]3CCCO3)C)o2)cccc1
### Response:
Cc1nc(SCc2nnc(-c3c(-c4ccccc4)noc3C)o2)n(C[C@@H]2CCCO2)c1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12
Fragment 2: [5*]N([5*])CC
### Response:
CCCCN(CC)C(=O)[C@@H]1c2ccccc2C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1onc(C)c1NC(=O)N1CCC[C@H](c2[nH]cc[nH+]2)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC([15*])CC1
Fragment 2: [7*]Cc1ccsc1
### Response:
O=C(/C=C/c1ccsc1)N1CCC(Nc2cccnc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#CCCN(CC1CC1)C(=O)CNC(=O)c1cccc(F)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O1CCN(Cc2ccccc21)C(c1ccc(nc1)OC(C)C)=O
### Response:
CC(C)Oc1ccc(C(=O)N2CCOc3ccccc3C2)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH2+]Cc1cncc(N2CCC(C)(CC)CC2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccc(C)c1C(=O)NCC(=O)Nc1cc(Cl)ccc1Cl
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@H]([C@H]([NH3+])CC1)C(NCCC1CCCCC=1)=O
### Response:
[NH3+][C@@H]1CCCCC[C@H]1C(=O)NCCC1=CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1cccc(Nc2nnc(S[C@H]3Cc4ccccc4[C@H]3O)s2)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [3*]OCc1scnc1C
### Response:
Cc1ncsc1COC(=O)c1sc2nc(C(F)(F)F)ccc2c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H]1NC(=O)[C@H]2CN(C(=O)Oc3ccc(F)cc3)CCN2C1=O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(F)ccc1F
Fragment 2: [1*]C(=O)[C@H]1C=C[C@@H]([NH3+])C1
### Response:
C[C@@H](c1cc(F)ccc1F)N(C)C(=O)[C@H]1C=C[C@@H]([NH3+])C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(CC(=O)Nc2cccc(NC(C)=O)c2)c(OC)ccc1
### Response:
COc1ccccc1CC(=O)Nc1cccc(NC(C)=O)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Brc1cc2c(cc1C[NH+]1CCC[C@@H](Cn3cncn3)C1)OCCCO2
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCC1CCN(C(=O)c2cccnc2)CC1)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cn([9*])nn1
Fragment 2: [8*]Cc1cccnc1
### Response:
C[C@@H](NC(=O)c1cn(Cc2cccnc2)nn1)[C@H](C)N1CCOCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nn(CC(=O)Nc2nc(C[NH+]3CCCCC3)cs2)c(C)c1[N+](=O)[O-]
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CCO[C@@H]1C
Fragment 2: [16*]c1ccc(C)c([N+](=O)[O-])c1
### Response:
Cc1ccc([C@@H](C)NC(=O)[C@H]2CCO[C@@H]2C)cc1[N+](=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCCN(CCO)C(=O)N[C@@H]1c2cccc(F)c2CC[C@H]1C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(OCC(=O)Nc2nc(-c3ccccn3)cs2)c(C)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)C1CCOCC1
Fragment 2: [5*][NH2+]Cc1cccn1C
### Response:
C[C@H]([NH2+]Cc1cccn1C)C1CCOCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc([16*])c1
Fragment 2: [3*]OC(C)(C)C
### Response:
Cc1ccc(C(=O)NNC(=O)c2cccc(C(=O)OC(C)(C)C)c2)o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)([C@@H]1[C@@](O)([C@H](C[NH3+])CCC)C[C@H](C)CC1)C
### Response:
CCC[C@@H](C[NH3+])[C@@]1(O)C[C@H](C)CC[C@@H]1C(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc(C)cc1
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@]3(C)CC3(Cl)Cl)CC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#CCn1ccc2cc(C=O)ccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [10*]N1C(=O)[C@H]2Cc3ccccc3CN2C1=O
Fragment 2: [8*]CCCC(=O)OC
### Response:
COC(=O)CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CC2=C3C([S-])=NC(=S)N=C3S[C@@H]2CO1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CCN(C(=O)CCc2nc(-c3ccccn3)no2)C[C@H]1O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)c1nc(C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)n[nH]1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)OCC(=O)[C@@H]1CCC[C@@H](C)C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCO[C@@H]2CCCC[C@H]21
Fragment 2: [1*]C(=O)C[4*]
### Response:
CC(=O)CCc1ccc(OCC(=O)N2CCO[C@@H]3CCCC[C@H]32)cc1 |
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:
C#CCN1CCN(C(=O)CNc2ccc(OC)cc2Cl)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3
### Response:
CCOC(=O)NC(=O)COC(=O)c1ccc2[nH]c3c(c2c1)C[C@@H](C)CC3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](C)NC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccccc1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCn1nccc1NC(=O)c1ccc2c(c1)NC(=O)CS2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1(C)CCC[C@H](S(=O)(=O)c2ccc(C)cc2C)[C@@H]1[NH3+]
### Response:
Cc1ccc(S(=O)(=O)[C@H]2CCCC(C)(C)[C@H]2[NH3+])c(C)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(OC)c([C@H]2CCC[NH+]2Cn2ncn(C)c2=S)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccc(NC(=O)C[NH3+])cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(CN2CCN(c3ncnc4sc(C)cc34)CC2)no1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1cccc(N2C(=O)S/C(=C\c3cccc(F)c3)C2=O)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCOc1ccccc1[C@H]1c2cc3c(cc2O[C@@](C)(O)[C@H]1C)OCO3
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)c(C)c(C)n(CC(=O)N2CCC(c3nc(C)c(s3)-c3nc(C)ncc3)CC2)n1
### Response:
Cc1nccc(-c2sc(C3CCN(C(=O)Cn4nc(C)c(C)c4C)CC3)nc2C)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1ccccc1)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)/C=C/c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CN([5*])C1
Fragment 2: [16*]c1ccccc1F
### Response:
O=C(COc1ccccc1F)N1CC(C(=O)N2CCC3(CC2)OCCO3)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCCOc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCCN1C(=O)c1ccco1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)(CNC(=O)c1cnn(-c2ccc(F)cc2)n1)NS(C)(=O)=O
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)c2c(n1)S[C@H](c1nnc([S-])n1Cc1ccccc1)[C@H]2[NH3+]
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCO[C@H]([13*])C1
Fragment 2: [14*]c1nc(C)c(C)s1
### Response:
Cc1nc(C[C@@H](O)[C@@H]2CN(C(C)C)CCO2)sc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](OC(=O)[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc(Cl)s1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C1=S
Fragment 2: [8*]Cc1ccccc1
### Response:
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=S)N1Cc1ccccc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1[C@@H](NC(=O)N[C@@H]1CCCC[C@@H]1CO)c1ccccn1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(CCS(C)(=O)=O)Cc1ccccc1C(N)=[NH2+]
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)CCCn1ccnn1)c1cccc(Cl)c1Cl
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CN1C(=O)[C@]2(C(C#N)=C(N)N3C(=C2C#N)Sc2ccccc23)c2ccccc21
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
N#CC1=C(N)N2C(=C(C#N)[C@@]13C(=O)N(Cc1ccc(Cl)cc1)c1ccccc13)Sc1ccccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccc[nH]3)o2)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1ccc(cc1F)[C@H]1OCC[C@H]1NC(c1nccc(Cl)c1)=O
### Response:
O=C(N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1cc(Cl)ccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([N-]S(C[C@H](CCl)C)(=O)=O)cc(-c2sccn2)cc1
### Response:
C[C@@H](CCl)CS(=O)(=O)[N-]c1cccc(-c2nccs2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)[C@H](C)n1c([C@@H]2CC(=O)N(c3cccc(Br)c3)C2)nc2ccccc21
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H](C)CN[5*]
Fragment 2: [8*]C(C)(C)C
### Response:
C[C@H](CNC(=O)c1cn(C)nc1C(C)(C)C)N1CC[NH+](C)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CC1CC[NH+](CN2Cc3ccc(F)cc3C2=O)CC1)N1CCCC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CC[NH+]1C1CCCCC1)C(=O)c1nc(ccc1)Br
### Response:
O=C(c1cccc(Br)n1)N1CC[NH+](C2CCCCC2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Cl)c(OCCOC)c(cc(NC(=O)[C@H]2OCCN(C2)C)c1)Cl
### Response:
COCCOc1c(Cl)cc(NC(=O)[C@@H]2CN(C)CCO2)cc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C/C(=N\NC(=O)CCC(=O)Nc1cccc(Cl)c1C)C1CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1[NH2+]CC[C@@H]1C(=O)N(CCC(N)=O)Cc1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
o1c(C(=O)Oc2cccc(/C=C(/C#N)C(OCC)=O)c2)ccc1
### Response:
CCOC(=O)/C(C#N)=C\c1cccc(OC(=O)c2ccco2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(S(=O)(=O)N[C@@H](C)Cc2cccs2)cc1F
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CN[5*]
Fragment 2: [1*]C(=O)[C@H]1C[C@H]2CC[C@@H]1O2
### Response:
CC(C)OC(=O)CNC(=O)[C@H]1C[C@H]2CC[C@@H]1O2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CC[C@H]([15*])C1
Fragment 2: [1*]C(=O)CC[8*]
### Response:
COc1ccc(-c2n[nH]c(=S)n2CCC(=O)N[C@H]2CC[C@H]([NH+](C)C)C2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(nn(c(N(CC)[C@@H](C)CC)c1C[NH2+]C1CC1)C)C
### Response:
CC[C@H](C)N(CC)c1c(C[NH2+]C2CC2)c(C)nn1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [5*]Nc1ncc(F)c([14*])n1
### Response:
CCCNc1ncc(F)c(-c2ccc(OC)cc2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C([8*])C#N
Fragment 2: [5*]N1CCOCC1
### Response:
N#C/C(=C\c1ccc(N2CCOCC2)cc1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H](C(=O)Nc1ccccc1Cl)n1cc(Br)cn1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)NCCO)[C@H](c1ccc(cc1)C)c1ccccc1
### Response:
Cc1ccc([C@@H](NC(=O)NCCO)c2ccccc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cnccc1C
Fragment 2: [6*]C(=O)OC
### Response:
COC(=O)c1cnccc1C |
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