task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)c(c(ccc1)C)OC1CCN(CC1)C(c1csc(n1)C)=O
### Response:
Cc1nc(C(=O)N2CCC(Oc3c(C)cccc3C)CC2)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCOC
Fragment 2: [4*][C@@H](C)C1CC1
### Response:
COCCN(c1cc([C@@H](C)O)cc[nH+]1)[C@@H](C)C1CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1ccc(C(=O)N[C@H]2CCCc3ccc(F)cc32)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c2c(cccc2)[nH+]c1N1C[C@@H](CCC1)C(=O)NC1CCCC1)CC
### Response:
CCn1c(N2CCC[C@@H](C(=O)NC3CCCC3)C2)[nH+]c2ccccc21 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CCN(C1)CC(Nc1ccc(S(=O)(=O)C)cc1)=O)C[NH+](C)CC
### Response:
CC[NH+](C)C[C@H]1CCN(CC(=O)Nc2ccc(S(C)(=O)=O)cc2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc2ccccc2o1
Fragment 2: [1*]C(=O)[C@@H](C)C[NH2+]C
### Response:
C[NH2+]C[C@H](C)C(=O)N(C)[C@H](C)c1cc2ccccc2o1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(C#N)cs1
Fragment 2: [5*]N1CCSc2ncccc21
### Response:
N#Cc1csc(C(=O)N2CCSc3ncccc32)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)cc1
Fragment 2: [4*]Cc1cc(O)ccc1[N+](=O)[O-]
### Response:
O=[N+]([O-])c1ccc(O)cc1C[NH+]1CCC[C@H]1C[C@H](O)c1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(N)cc1Br)C(=O)NC(C)C
### Response:
CC(C)NC(=O)c1cc(N)cc(Br)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCCCC1)C(CSc1n(N)c(nn1)-c1ccc(cc1)F)=O
### Response:
Nn1c(SCC(=O)N2CCCCC2)nnc1-c1ccc(F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S=C1N[C@@H](c2c(Cl)cccc2)/C(C(C)=N1)=C(/C(OC)=O)[O-]
### Response:
COC(=O)/C([O-])=C1\C(C)=NC(=S)N[C@H]1c1ccccc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(oc1C(N[C@@](C([O-])=O)(C(F)(F)F)C)=O)Br
### Response:
C[C@](NC(=O)c1ccc(Br)o1)(C(=O)[O-])C(F)(F)F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(C(=O)NN1CCCCC1)(c1ccccc1)c1ccccc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(OC)c(cc1-c1nc(-n2c(NC(c3ccc4ccccc4c3)=O)cc(n2)C)sc1)OC
### Response:
COc1ccc(-c2csc(-n3nc(C)cc3NC(=O)c3ccc4ccccc4c3)n2)cc1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1ccc(C[S@@](=O)CC2CCOCC2)cc1)N1CCCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(N2CCC(C(NCCc3cc4OCCOc4c(c3)Cl)=O)CC2)=O)cccs1
### Response:
O=C(NCCc1cc(Cl)c2c(c1)OCCO2)C1CCN(C(=O)c2cccs2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1([15*])CC1
Fragment 2: [16*]c1ccccc1
### Response:
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)C1(c2ccccc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1nc2nccc(C)n2n1
Fragment 2: [5*]NCc1cn([9*])nn1
### Response:
COc1ccc(-n2cc(CNC(=O)c3nc4nccc(C)n4n3)nn2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(occ1)C(=O)N[C@@H](C(=O)N1[C@H](C)CCCC1)C
### Response:
C[C@@H]1CCCCN1C(=O)[C@@H](C)NC(=O)c1ccco1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)C(Nc1ccc(cc1)S(=O)([N-]c1onc(c1C)C)=O)=O
### Response:
CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2onc(C)c2C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C(Nc2c(N3CC[NH+](CC3)C)ccc(c2)C(OC)=O)=O)cc([N+](=O)[O-])c1N1CCC(CC1)C
### Response:
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc(N3CCC(C)CC3)c([N+](=O)[O-])c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(c1nc2c(C[NH+](CCOC)CC2)c([O-])n1)Cc1c(cc(F)cc1)Cl
### Response:
COCC[NH+]1CCc2nc(SCc3ccc(F)cc3Cl)nc([O-])c2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(OC)cc1CNC(=O)[C@@H](Sc1cc(ccc1)C)C)OC
### Response:
COc1ccc(CNC(=O)[C@H](C)Sc2cccc(C)c2)cc1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1cccc([16*])c1
Fragment 2: [6*]C(=O)NC
### Response:
CNC(=O)c1cccc(CCNc2cc(C)c3ccccc3[nH+]2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCl
Fragment 2: [5*][NH+]1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1
### Response:
ClCC[NH+]1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC[C@H](NS(=O)(=O)c1ccccc1)c1nccs1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCCO)Nc1cccc(F)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1OCc1ccccc1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H](c2nnnn2C(C)(C)C)N2CCN(c3ccc(F)cc3)CC2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nn(C)c(C)c1[C@H](C)C(=O)N1CCC[C@@H](c2ccn[nH]2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@]1(C)NC(=O)CN(Cc2cc(C)c(F)c(C)c2)C1=O
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(-c2ccccc2)nc(c(c1-n1cccc1)C(=O)Nc1nc2ccc(cc2s1)C)C
### Response:
Cc1ccc2nc(NC(=O)c3c(C)nn(-c4ccccc4)c3-n3cccc3)sc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)N(C(=O)Cc1c(C)nn(CC(F)(F)F)c1C)C[C@H]1CCCCO1
### Response:
Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N(C[C@H]1CCCCO1)C(C)C |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(CN2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)CC2)on1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(N(C[C@@H]1C(=O)N([C@@H]1CC[NH+](CC)C[C@H]1C)C)CC(F)(F)F)=O
### Response:
CC[NH+]1CC[C@@H](N(C)C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)[C@H](C)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(-c2ccccc2F)c2ncc3c(c12)C(=O)N(c1ccc(C(C)C)cc1)C3=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H]1CCc2sc(C(=O)N3CC[S@@](=O)C(C)(C)C3)cc2C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
OCC1CCN([C@@H]2CCC[NH+](Cc3cccnc3)C2)CC1
### 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*]c1nc2ccccc2s1
### Response:
O=C(c1nccn2ccnc12)N1CCC[C@@H]1c1nc2ccccc2s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1=NN(C(/C1=C\NNc1cc(Cl)ccc1)=O)c1ccccc1
### Response:
CC1=NN(c2ccccc2)C(=O)/C1=C\NNc1cccc(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1C[C@H]2CC[C@@H](C1)[NH+]2C
Fragment 2: [16*]c1ccccc1F
### Response:
C[NH+]1[C@@H]2CC[C@H]1CC(NC(=O)Cc1ccccc1F)C2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(NC)CS(c1n(c(C)c(C)n1)C1CCCCC1)(=O)=O
### Response:
CNC(=O)CS(=O)(=O)c1nc(C)c(C)n1C1CCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c2c(c1)[C@H]([NH2+]C[C@@H](O)C1CCOCC1)CCO2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CCCCC1)C1CCN(C(=O)c2cc3cc(Cl)cnc3[nH]2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](OC(=O)c1cccc(Nc2cnn(C)c2)c1)C(=O)Nc1ncc(Cl)cc1Cl
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC1(C)[C@@H]2CC[C@@]1(C)[C@H]([NH2+]Cc1ccccc1O)C2
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@]1(O)CCCc2ccccc21
Fragment 2: [1*]C(=O)NCC[4*]
### Response:
O=C(NCC[NH+]1CCCCC1)NC[C@]1(O)CCCc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)C1=C(CN2CCC(Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccs1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC(=O)Nc1cccc([N-]S(=O)(=O)c2cnn(CC)c2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc([C@](O)(CC(=O)NNC(=O)c2oc3ccccc3c2C)C(F)(F)F)o1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(CN(C23CC4CC(CC(C4)C2)C3)C(=O)c2ncsc2)scc1
### Response:
O=C(c1cscn1)N(Cc1cccs1)C12CC3CC(CC(C3)C1)C2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(C)(=O)=O
Fragment 2: [5*]Nc1ccccc1C
### Response:
Cc1ccccc1NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(C[C@H]1C(=O)NCCN1C(=O)c1ccc(Cl)cc1)Nc1ccc(F)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1nc(C(=O)Nc2ccc(C(=O)N3CCCC[C@H]3C)cc2)ccc1C#N
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CS[C@H]1CCC[C@@H]1NC(=O)NCc1ncn(C)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN1C(=O)c2ccc(S(=O)(=O)NCc3ccccc3)cc2C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[NH+](CCc2ccc([N+]([O-])=O)cc2)[C@H](CO)C1
### Response:
O=[N+]([O-])c1ccc(CC[NH+]2CCCC[C@H]2CO)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCS(=O)(=O)NC[C@@H]1CCN(C2CC(C)(C)[NH2+]C(C)(C)C2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])/C=C\C(F)(C(F)(F)F)C(F)(F)F
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2c(CN3C(=O)N[C@](C)(c4ccc(F)cc4)C3=O)cc(=O)oc2c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCCN[C@H](C#N)CCn1ccnc1C#N
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1
### Response:
5 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)Cl)NC(=O)c1ccc(cc1)S(=O)(=O)N(c1ccccc1)CC
### Response:
CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)NC(=O)c1c(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccs2)sc(C)c1C
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1sc2nc(C)nc(-n3ccnc3)c2c1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
c1ccc(N[C@@H]2CCN(Cc3ccn[nH]3)C2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(NC(=O)[C@]23CC[C@](C)(C(=O)[C@@H]2Br)C3(C)C)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(Cl)ccc1O[C@H](C)C(=O)Nc1ccc(C(=O)[O-])cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCO[C@@H]1C[C@@H]1C(=O)Nc1nc(-c2ccccc2OC)cs1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cccc(-c2ccoc2)c1)N1CCC(OC2CCCC2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ncoc1C)CNC(N[C@H]1CN(c2ccccc2F)CCC1)=O
### Response:
Cc1ocnc1CNC(=O)N[C@@H]1CCCN(c2ccccc2F)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=c1[nH]ncc(NC2CCCCCCC2)c1Cl
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])c1cc(Cl)ccc1OC
Fragment 2: [1*]C(=O)[C@@H]([4*])C
### Response:
COc1ccc(Cl)cc1N([C@@H](C)C(=O)Nc1cccc([N+](=O)[O-])c1C)S(C)(=O)=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(CCCN1CCOCC1)C([C@H]1CN(C(=O)C1)c1c2ccc(cc2[nH]n1)Br)=O
### Response:
O=C(NCCCN1CCOCC1)[C@@H]1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[NH+](Cc2ccccc2)[C@@H](C1)CNC(=O)NCC
### Response:
CCNC(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C(N=C1NCCCCCN1)c1ccc(Br)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)[C@H]2CCCN(c3cnc4nccnc4c3)C2)ccc1F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]SCc1cc([16*])c(C)o1
Fragment 2: [4*]C[C@@H](C)CO
### Response:
Cc1oc(CSC[C@@H](C)CO)cc1C(=O)NN |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(/c1c(OC)cc(OC)c(OC)c1)=C(/C(N)=O)C#N
### Response:
COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C#N)C(=O)NCCC(=O)NC1CC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)NCCC(=O)NCCc1c[nH]c2ccccc12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC[C@H](NC([C@@H](C)n2ncnc2)=O)CN1c1ccc(OC(F)F)cc1
### Response:
C[C@H](C(=O)N[C@H]1CCCN(c2ccc(OC(F)F)cc2)C1)n1cncn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C)n1-c1c(C(=O)N2CCOCC2)sc2ncccc12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ccc(F)cc1[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1[NH3+]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nc1ncc(-n2ccnc2)s1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC(C)c1nn(C)c2sc(C(=O)N3CCN([C@H](C)C(N)=O)CC3)cc12
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CN(C)S(=O)(=O)c1ccc(N(CC(=O)[O-])C(C)(C)C)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccn2c(C[NH+](C)Cc3cc(C)on3)cnc2c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ncccc1CNC(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(C(=O)[O-])cc1N[C@H]1CCCc2cccnc21
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1n[nH]c([14*])n1
Fragment 2: [15*][C@@H]1CCCC[C@H]1O
### Response:
O[C@@H]1CCCC[C@H]1Sc1nc(-c2cccnc2)n[nH]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)c1cnc(Oc2ccccc2)cn1)C1CCOCC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(OC)cc1
Fragment 2: [5*]NS(=O)(=O)c1ccc2c(c1)CCN2[5*]
### Response:
COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CC1)NC(=O)N1CCC[C@@H](C1)C(=O)Nc1c(C)cccc1C
### Response:
Cc1cccc(C)c1NC(=O)[C@H]1CCCN(C(=O)NC2CC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NCC[C@@H]1C[C@H]2CC[C@@H]1C2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)(OC(=O)NC[C@@](C1CC1)(NC(=O)c1ccncc1Cl)C)C
### Response:
CC(C)(C)OC(=O)NC[C@](C)(NC(=O)c1ccncc1Cl)C1CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC([15*])CC1
Fragment 2: [5*]N(C)C
### Response:
C[C@H](CN1CCOCC1)C(=O)N1CCC(c2cc3nc(N(C)C)ncc3c(=O)[nH]2)CC1 |
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