task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC([6*])=O
Fragment 2: [9*]n1c(C)cc([16*])c1C
### Response:
Cc1cc(C(=O)CSc2ccc(F)cc2)c(C)n1-c1nccs1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1ccc(C(=O)N[C@@H]2C=C[C@@H](C(=O)[O-])C2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(=O)(c1sccc1)N[C@@H](CC(=O)[O-])c1c(cccc1)Cl
### Response:
O=C([O-])C[C@H](NS(=O)(=O)c1cccs1)c1ccccc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(-c2nnc(n2N)S[C@H](C(=O)Nc2nc(cs2)-c2ccccc2)C)ccc1C
### Response:
Cc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)n2N)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1CCNC(=O)[C@@H](C)Sc1nnnn1C(C)(C)C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc([C@H](C)NC(CNC(=O)c2ccc(C)cc2)=O)c1)Cl
### Response:
Cc1ccc(C(=O)NCC(=O)N[C@@H](C)c2cccc(Cl)c2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
NC(=O)[C@@H](N[C@@H](C)COC)c1c(cc(Br)cc1)F
### Response:
COC[C@H](C)N[C@H](C(N)=O)c1ccc(Br)cc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CC(C)(C)CC[C@@H]1NC(=O)c1cnc([C@@H]2CCCO2)s1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(cc(c1C#CC(C)(C)[NH3+])F)F)C
### Response:
Cc1cc(C#CC(C)(C)[NH3+])c(F)cc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc2c(cc(C(=O)NC[C@H]3CCCO3)n2[C@H](C)c2ccccc2)s1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(/N=C(/C)c1oc2c(c1)cccc2OC)C(N)=S
### Response:
COc1cccc2cc(/C(C)=N\NC(N)=S)oc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC1[C@@](C#N)(C)NC(=O)C[NH+](C1CC1)Cc1cccs1
### Response:
C[C@@](C#N)(NC(=O)C[NH+](Cc1cccs1)C1CC1)C1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H](C#N)NC(=O)c1c(C)oc(C)c1Br
### Response:
5 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCc1cccc(F)c1)[C@@H]1CCCN(c2nn3cc(-c4ccc(F)cc4)nc3s2)C1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C)oc([C@H](N2CCOCC2)CNC(=O)c2cc3OCOc3cc2)c1
### Response:
Cc1ccc([C@@H](CNC(=O)c2ccc3c(c2)OCO3)N2CCOCC2)o1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1[16*]
Fragment 2: [4*]Cc1ccc(Br)cc1F
### Response:
C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccc(Br)cc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)C[C@@H](C[NH3+])N1Cc2c(OCC1)cccc2)(C)C
### Response:
CN(C)C(=O)C[C@@H](C[NH3+])N1CCOc2ccccc2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)c2ccc(N(C)C)nc2)c(Cl)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc2n([nH+]1)C[C@@H](C[NH2+][C@H]1CCCc3ccccc31)CN2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [5*][NH2+]C([8*])c1cccs1
### Response:
C[C@@H]([NH2+]C(c1cccs1)c1cccs1)c1nc2ccccc2n1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(S(N)(=O)=O)ccc1F
Fragment 2: [5*]Nc1cccc(C#N)c1
### Response:
N#Cc1cccc(NC(=O)c2cc(S(N)(=O)=O)ccc2F)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)C1(C)CCN(C(=O)[C@@H]2C[C@H]2c2ccccc2OC)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1ccc(-c2nnc3sc(COc4cccc5ccccc45)nn23)nc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc([14*])c2cnc3ccc(F)cc3c21
Fragment 2: [16*]c1cccc([N+](=O)[O-])c1
### Response:
O=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(F)cc4c32)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccccc1Nc1nc(N)nc(COc2ccc(F)c(Cl)c2)n1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)c1nc(Br)cn2ccnc12
Fragment 2: [4*]Cc1csc(C)n1
### Response:
Cc1nc(CN(C)c2nc(Br)cn3ccnc23)cs1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O[C@H](CSc1ccc(F)cc1)[C@@H]1CCOC2(CCC2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1cc(CNS(=O)(=O)c2c(c(F)c(cc2)F)F)cc1
### Response:
O=S(=O)(NCc1ccsc1)c1ccc(F)c(F)c1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1csc([14*])n1
Fragment 2: [16*]c1ccsc1
### Response:
C[C@@H]1CN(C(=O)c2csc(-c3ccsc3)n2)C(C)(C)CO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*][NH+]1CCC2(CC1)OCCO2
### Response:
CC[C@@H]1CCc2c(sc(NC(=O)C[NH+]3CCC4(CC3)OCCO4)c2C#N)C1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CC(=O)Oc1cccc2c1C[C@@H](O)[C@@H](O)C2
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(=O)c1cc(F)c(C)cc1N(C)Cc1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(OC)c(/C=C2/SC(=S)N(Cc3ccco3)C2=O)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[S@@](=O)c1ccc(CN2CCc3cc(Cl)cc(Cl)c3C2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CC1
Fragment 2: [4*]Cc1nc([14*])no1
### Response:
N#Cc1ccc(-c2noc(COc3cccc(NC(=O)C4CC4)c3)n2)nc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCSc1ccc(Cl)cc1)C(=O)Nc1ccc(F)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#Cc1cccc(C(=O)N2CCc3c(c(C(=O)NCc4ccccn4)nn3CCc3ccccc3)C2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@@H]1CC[C@@H]([NH2+]C)C1
Fragment 2: [3*]OCCO[3*]
### Response:
C[NH2+][C@@H]1CC[C@@H](OCCOC(C)C)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1cc2cccnc2n(Cc2ccccc2F)c1=O)N1CCCCC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCCNCc1cc(=O)nc([C@H]2C[NH+]3CCN2CC3)[nH]1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(n(nc1)C)CCNC([C@H]1[C@H](c2ccc(OC)cc2)N(C)C(CC1)=O)=O
### Response:
COc1ccc([C@H]2[C@H](C(=O)NCCc3ncnn3C)CCC(=O)N2C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](CC)CC[C@]1(C#N)[C@@]1(O)CC(C[C@H](C1)C)(C)C
### Response:
CC[C@@H]1CC[C@](C#N)([C@]2(O)C[C@H](C)CC(C)(C)C2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)CCC[S@@](=O)C(c1ccccc1)c1ccccc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [16*]c1ccccc1
### Response:
CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1-c1cccs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCCC[NH2+][5*]
Fragment 2: [16*]c1ccc(F)cc1
### Response:
C[C@@H]([NH2+]CCCOc1ccc(F)cc1)c1nc2ccccc2n1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]([NH2+]Cc1cn2ccccc2c1C#N)[C@H](C)n1cccn1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CN(Cc2ccnn2C)C[C@H](c2ccsc2)O1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C#N)cn(C)c(c1)C(=O)N[C@H](c1cccc(c1)Cl)C#N
### Response:
Cn1cc(C#N)cc1C(=O)N[C@@H](C#N)c1cccc(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc([C@@H](C(=O)NCc2ccc(O)cc2)N(C)C)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCCC1
Fragment 2: [4*]Cc1ccc(CN[5*])cc1
### Response:
O=C(/C=C/C1CC1)NCc1ccc(C[NH+]2CCCCC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN1C(=O)CCc2cc(NC(=O)[C@H]3COc4ccccc43)ccc21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Cc1ccc(cc1)CNC(=O)c1cc2SCC(Nc2cc1)=O)N1CCCCC1
### Response:
O=C1CSc2cc(C(=O)NCc3ccc(CC(=O)N4CCCCC4)cc3)ccc2N1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=C[C@H](CC(=O)Nc1ccc(F)cc1[N-]S(C)(=O)=O)c1ccccc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c(OC)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC[S@@](=O)[C@H]1CCCC[C@@H]1Nc1nc(-c2ccncc2)nc2c1CCC2
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]([NH3+])Cc1nc(-c2cncc(Br)c2)no1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)(C)OC(=O)c1ccc(cc1)C(=O)NC[C@@H](C)SC
### Response:
CS[C@H](C)CNC(=O)c1ccc(C(=O)OC(C)(C)C)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [11*]Sc1nc(C)cc(C)n1
### Response:
CCCSc1ccc2c(c1)=[NH+][C@@H](NC(=O)CSc1nc(C)cc(C)n1)[NH+]=2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(C)cc1Cl
Fragment 2: [16*]c1ccccc1
### Response:
Cc1ccc(NC(=O)C2=NO[C@@H](c3ccccc3)C2)c(Cl)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(F)cc(CNC(=O)N2c3ccccc3C[C@H]2C)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)NC(=O)CNC(=O)Nc1cc(Cl)ccc1F
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([C@@H]2CC(=O)NC3[C@H]2C(=O)N=C(SCc2ccc(cc2)F)N=3)cc(c(cc1)F)Br
### Response:
O=C1C[C@@H](c2ccc(F)c(Br)c2)[C@@H]2C(=O)N=C(SCc3ccc(F)cc3)N=C2N1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@@H](C)C[C@H]1C
Fragment 2: [4*]CC(C)(C)C(=O)OC
### Response:
COC(=O)C(C)(C)C[NH+]1CC[C@@H](C)C[C@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(c1cc([N+]([O-])=O)ccc1Cl)=O)C[C@@H](O)c1c(cccc1)Cl
### Response:
O=C(NC[C@@H](O)c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1Cl |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)c1cc(C(=O)N(CC(=O)[O-])C(C)(C)C)n(C)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1cc(C(Oc2c(OCC)cccc2)=O)cc(c1OC)Cl)C
### Response:
CCOc1ccccc1OC(=O)c1cc(Cl)c(OC)c(OC)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [16*]c1ccoc1
### Response:
CC(C)[C@@H](NC(=O)c1cnc(-c2ccoc2)s1)C(=O)N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOC(=O)c1cnn([C@@H]2CCCN(C(=O)c3nccc4ccccc34)C2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C([O-])c1cc(-c2cccc(C(F)(F)F)c2)nc2c(F)cccc12
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)NNCn1c(=O)n(CNNC(C)=O)c2ccccc21
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
OC[C@@H]1CCC[C@@H]1C[NH2+][C@@H]1CCOC2(CCC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C#CCNC(=O)/C=C/c1cc(Br)ccc1OC
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CSCC(=O)NNC(=O)c1c(O)cc(Cl)cc1Cl
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [5*]N1CCOCC1
### Response:
O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCOCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCNC(=O)c1ccco1)Nc1cc2c(cc1Br)OCCO2
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CC1
Fragment 2: [1*]C(=O)C([8*])[8*]
### Response:
C[C@H]1CCN(C(=O)C(C2CC2)C2CC2)C[C@H]1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [11*]Sc1ccccc1Cl
### Response:
O=C(CSc1ccccc1Cl)Nc1ccc(Cl)cc1NC(=O)c1ccco1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(N1CCC[C@H]1c1c(C)n[nH]c1C)=O)[C@H]1c2c(OCC1)cccc2
### Response:
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)N[C@@H]1CCOc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2n(C)nnn2)cccc1N[C@@H]1C(=O)N(CC1)c1ccc(cc1)C
### Response:
Cc1ccc(N2CC[C@H](Nc3cccc(-c4nnnn4C)c3)C2=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12nccnc2cc(C(=O)/N=c2\sc3c(n2CCOC)ccc(F)c3)cc1
### Response:
COCCn1/c(=N/C(=O)c2ccc3nccnc3c2)sc2cc(F)ccc21 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CNC(=O)CC1CCN(C(=O)CCc2ccccc2)CC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1NC(=O)CCN1CC[S@@](=O)C(C)(C)C1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1ccccc1[16*]
Fragment 2: [1*]C(=O)c1ccncc1Cl
### Response:
C#CCOc1ccccc1CNC(=O)c1ccncc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1
Fragment 2: [16*]c1ccccc1
### Response:
O=C(N[C@@H](CC(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccccc1)c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2cc(C(=O)Nc3ccc(OC)c(OC)c3)n[nH]2)c(OC)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCNC(=O)N1CCc2ccc(NC(=O)N3CCOC[C@@H]3CC(C)C)cc21
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(Cc2cc(OC)ccc2)C[C@@H](NC(c2ccc(cc2)C(OC)=O)=O)CCC1
### Response:
COC(=O)c1ccc(C(=O)N[C@H]2CCC[NH+](Cc3cccc(OC)c3)C2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC2(CC1)OCCO2
Fragment 2: [14*]c1ncnc2oc(C)c(C)c12
### Response:
Cc1oc2ncnc(N3CCC[C@H](C(=O)N4CCC5(CC4)OCCO5)C3)c2c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+]C[C@@H](c1cc(Cl)ccc1OC)[C@@H](C)CC
### Response:
5 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1c[nH]cn1
Fragment 2: [5*]N(C)C1CCC(C)(C)CC1
### Response:
CN(C1CCC(C)(C)CC1)S(=O)(=O)c1c[nH]cn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@H](C(=O)Nc1scc(n1)C)CC(C)C)C(=O)N[C@@H]1CCS(C1)(=O)=O
### Response:
Cc1csc(NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(n1c2ccccc2[nH+]c1CC(C)(C)O)C
### Response:
CCn1c(CC(C)(C)O)[nH+]c2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(N=C1CCN(CC1)CCC)C(=O)c1c(c(C)sc1)C
### Response:
CCCN1CCC(=NNC(=O)c2csc(C)c2C)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H]1N[C@H](SC1)c1cc(c(OC(=O)c2ccccc2)cc1)OC)(=O)[O-]
### Response:
COc1cc([C@@H]2N[C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@H]2N(C(=S)Nc3ccc(F)cc3)CCn3c2ccc3)ccc(F)c1
### Response:
Fc1ccc(NC(=S)N2CCn3cccc3[C@H]2c2ccc(F)cc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c[nH]nc1C[NH+]1[C@@H](CCC)[C@@H](C)CCC1
### Response:
CCC[C@H]1[C@@H](C)CCC[NH+]1Cc1cc[nH]n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1[13*]
Fragment 2: [5*]NCCCCC
### Response:
CCCCCNC(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@H]2CCC[NH+]2C[C@H]1C
Fragment 2: [4*]CCCC(C)(C)[NH3+]
### Response:
C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCCC(C)(C)[NH3+] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1)OC1CCCC1)NCC(=O)Nc1ccc(cc1F)F
### Response:
O=C(CNc1cccc(OC2CCCC2)c1)Nc1ccc(F)cc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]
### Response:
5 |
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