task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1C[NH+]2CCC[C@@H]2CN1CCCC(C)(C)[NH3+]
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1ccc(Nc2nnc(SCC(=O)N3CCN(C(=O)Nc4ccccc4)CC3)s2)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(N[5*])c1C
Fragment 2: [1*]C(C)=O
### Response:
COc1cccc(N2C[C@H](C(=O)Nc3cccc(NC(C)=O)c3C)CC2=O)c1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)C(=O)c1ccccc1NC(=O)CCc1nc(-c2cccnc2)no1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc2O[C@@H](C(=O)Nc3cccc(c3)CC[NH+]3CCCC3)Cc2c1)F
### Response:
O=C(Nc1cccc(CC[NH+]2CCCC2)c1)[C@H]1Cc2cc(F)ccc2O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]C1(CC[NH2+][C@H]2CCN(C3CC3)C2)CCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Sc1nncn1C)C(=O)/C(C#N)=C1\Nc2ccccc2S1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC1=C[C@@H](C(=O)N(C)C[C@@H]2CCC[NH+](CCc3ccc(Cl)cc3)C2)N=N1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1n[nH]cc1CN(C)[C@H](C)Cc1ccsc1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCCn1c(C)c(CC(=O)N2CCC(COC)CC2)c2c1CCCC2=O
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nn(C)c(OC)c1CNC1CC[NH+]([C@@H]2CCC[C@@H](C)C2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]Nc1ccc2nnc([14*])n2n1
### Response:
CCOc1ccc(Nc2ccc3nnc(C(F)F)n3n2)cc1C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1NC(=O)[C@@H]2COCCN12
Fragment 2: [16*]c1ccc(F)cc1F
### Response:
Cc1nn(-c2ccc(F)cc2F)c(C)c1[C@@H]1NC(=O)[C@@H]2COCCN21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(CN2CCN(C(=O)c3cc(-c4cccnc4)on3)CC2)cs1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(COc1cc(nc(n1)Nc1ccc(F)cc1F)C(C)C)[O-]
### Response:
CC(C)c1cc(OCC(=O)[O-])nc(Nc2ccc(F)cc2F)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(N)c(CC)c(C)[nH+]1
Fragment 2: [13*][C@H]1C[NH+](C)CCN1C
### Response:
CCc1c(N)nc([C@H]2C[NH+](C)CCN2C)[nH+]c1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc([C@@H](C)N(C)C(=O)c2cnn3cc(Br)cnc23)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(N1CCN(c2ccccc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH+](CCCC1)C[C@@H]1CCCN1CC(=O)N1CCN(C(=O)C)CC1
### Response:
CC(=O)N1CCN(C(=O)CN2CCC[C@H]2C[NH+]2CCCCC2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(F)c1
Fragment 2: [5*]NCC[8*]
### Response:
Cc1ncsc1CCNC(=O)[C@@H]1CCC(=O)N(Cc2cccc(F)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOc2ncc(C)cc21
Fragment 2: [12*]S(=O)(=O)c1cnn(C)c1
### Response:
Cc1cnc2c(c1)N(S(=O)(=O)c1cnn(C)c1)CCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1Cc2ccccc2O1
Fragment 2: [6*]C(=O)NNC([6*])=O
### Response:
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)[C@H]1COc2ccc(F)cc2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@@H]1CS(=O)(CC1)=O)C([C@H]1CCCN(C(=O)OC(C)(C)C)C1)=O
### Response:
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [3*]OC1CCCC1
### Response:
CCCOCC(=O)N[C@@H]1CCCC[C@@H]1OC1CCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]([4*])[8*]
Fragment 2: [11*]Sc1nnc([14*])o1
### Response:
COc1ccccc1-c1nnc(S[C@H](C(=O)N2CCCC2)c2ccccc2)o1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(C[C@@H]1COc2ccccc2O1)C(=O)c1cccc(S(=O)(=O)NCc2cccs2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@H](C)CC)C(=O)c1ccc2c(n3c(n(C(C)C)c2=O)nn(Cc2cc(C)ccc2C)c3=O)c1
### Response:
CC[C@@H](C)NC(=O)c1ccc2c(=O)n(C(C)C)c3nn(Cc4cc(C)ccc4C)c(=O)n3c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1OC
Fragment 2: [5*]N([5*])S(=O)(=O)N1CCCCCC1
### Response:
COc1ccccc1CN(Cc1cccs1)S(=O)(=O)N1CCCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(F)cc(cc1)C(=O)N[C@H]1CCC[C@H]([C@H]1C)C
### Response:
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)c1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(/N=C1/C(=O)OC(=N1)c1ccccc1)c1cccc(C)c1
### Response:
Cc1cccc(N/N=C2\N=C(c3ccccc3)OC2=O)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCCCC(C)(C)CN[C@H]1C[NH+]2CCC1CC2
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(/C=C/C(=O)N[C@H]2CC[C@@H](SC)C2)c(OC)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(-c2nnc(o2)SCC(Nc2c3nsnc3ccc2)=O)cc2c(cc1)cccc2
### Response:
O=C(CSc1nnc(-c2ccc3ccccc3c2)o1)Nc1cccc2nsnc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)N2CCC3(CC2)C[C@H]([NH+]2CCOCC2)CO3)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1ccccc1)C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCc1cc(-c2nc(N)ncc2-c2ccc([N+](=O)[O-])cc2)c(O)cc1OC
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1O)C12CC3CC(CC(C3)C1)C2
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(CC(NNC(NCc2cn(C)nc2CC)=O)=O)cn2c1cccc2
### Response:
CCc1nn(C)cc1CNC(=O)NNC(=O)Cc1cn2ccccc2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@H](CNC(=O)COc1cccc([N+]([O-])=O)c1)c1ccccc1Cl
### Response:
O=C(COc1cccc([N+](=O)[O-])c1)NC[C@H](O)c1ccccc1Cl |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C([O-])c1ccccc1C(=O)OC[C@@H]1C[C@H]2CC[C@@H]1C2
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(-n2nnnc2N2CCN(c3ccc(O)cc3)CC2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cn([9*])nc1[14*]
Fragment 2: [3*]OCC
### Response:
CCOC(=O)c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH+](CC[C@@H]1COCC)[C@H](c1nnc(-c2ccc(C)cc2)o1)C
### Response:
CCOC[C@H]1CC[NH+]([C@@H](C)c2nnc(-c3ccc(C)cc3)o2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)cc(F)c(cc1)C(N1CCCC[C@H]1C(N)=O)=O
### Response:
Cc1ccc(C(=O)N2CCCC[C@H]2C(N)=O)c(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(C)(CCC[C@@H]1[NH2+]CC1CC1)C
### Response:
CC1(C)CCC[C@@H]1[NH2+]CC1CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)CNC(=O)CNC(=O)[C@H]1CCC[NH+]1Cc1ccc(F)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNc1cc[nH+]c(CN2C(=O)C(C)(C)S2(=O)=O)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCOC(=O)[C@@H](C)Oc1ccc2c(c1)CCCC2=O
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2nc(SCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)[nH]c2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc([14*])nn1C
Fragment 2: [8*]C(F)(F)F
### Response:
CCCc1cc(C(=O)NC[C@H](O)c2cccc(C(F)(F)F)c2)n(C)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@H]1SC(N)=NC1=O
Fragment 2: [5*]N1CC[C@H]([15*])C1
### Response:
NC1=NC(=O)[C@@H](CC(=O)N2CC[C@H](c3ccccc3)C2)S1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(#N)c1cc(nc(c1)NNC(c1ccccc1NCc1occc1)=O)Cl
### Response:
N#Cc1cc(Cl)nc(NNC(=O)c2ccccc2NCc2ccco2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1ccc(-c2ccccc2C(=O)N2CCCCC2)cc1)(F)F
### Response:
O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H]1CN(Cc2cnn(-c3ccccc3)n2)C[C@H](C)S1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)OC1CC[NH+](Cc2ccc(N3CCCCCC3)cc2)CC1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(CSCC(F)(F)F)N1CCC(Cc2ccccc2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)C(=O)C[C@H]([C@H]1CCCN(C(=O)c3cc(-c4cn(C)nc4C)[nH]n3)C1)O2
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc([C@@H](C)NC(=O)CC[C@H]2NC(=O)NC2=O)cc1F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(F)cc1
Fragment 2: [3*]OC[C@H]1CC=CC[C@H]1C
### Response:
C[C@@H]1CC=CC[C@@H]1COC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1[N+](=O)[O-]
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSc1ccc(C)c(C(=O)Nc2cccc(C(=O)NC(C)(C)C)c2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCO[C@H](CCNC(=O)[C@@H]1SCCc2ccccc21)C(C)C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)n1cnnc1[C@H]1CCCN(Cc2nc(C(F)(F)F)cs2)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NCc2cc(=O)n3cccc(C)c3n2)cc1-n1cnnn1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)C[8*]
Fragment 2: [11*]SCC
### Response:
CCSC[C@H](C)N(C)C(=O)[C@@H](C)Cc1c(C)noc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1=N[C@@H](C(=O)N2CCC(CC(=O)NCc3ccco3)CC2)C(C)=C1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS(=O)(=O)N(CC(=O)N1CCOCC1)c1ccc(F)c(Cl)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(C(=O)NCCNC(=O)C(C)C)cc1Br)Cl
### Response:
CC(C)C(=O)NCCNC(=O)c1cc(Br)ccc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)C(=O)N[5*]
Fragment 2: [14*]c1nnc2ccccn12
### Response:
CC(C)CNC(=O)NC(=O)[C@H](C)[NH+]1CCC[C@H](c2nnc3ccccn23)C1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)C1CC[NH+]([C@@H](C)C(=O)N2CCN(c3cccc[nH+]3)CC2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(c1cncc(Br)c1)N1CCC[C@@H]1c1nc(C2CC2)no1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
N#C[C@H]1CN(C(=O)C2(c3ccc(F)cc3F)CCCC2)CCO1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ccccc1[C@H](NC(c1cccc(c1)Oc1cc(ncn1)-c1ccc(cc1)F)=O)CCC2
### Response:
O=C(N[C@@H]1CCCc2ccccc21)c1cccc(Oc2cc(-c3ccc(F)cc3)ncn2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(c1ccc([C@H](CO)[NH+](Cc2cc(ccc2)-n2nccc2)C)cc1)C
### Response:
COc1ccc([C@H](CO)[NH+](C)Cc2cccc(-n3cccn3)c2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)[C@H](C)Nc1ccc(N2CCSCC2)cc1C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(N2CCN(S(=O)(=O)CCCNC(=O)c3cc4ccccc4o3)CC2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH+]1CCN([C@@H](C)CNC(=O)c2ccc(C3CCCCC3)cc2)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@H]1c1cccnc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(csc1cccc2)CCNC(=O)CC1CCC1
### Response:
O=C(CC1CCC1)NCCc1csc2ccccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc2oc(=O)c(C(=O)O[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc2c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(C=C1CCSCC1)N[C@@H]1CCC[C@H]1Cc1ccccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(N(Cc2cc(OC)ccc2)CC2(C1)CCN(CC2)C(Cn1ncc(C)c1)=O)=O
### Response:
COc1cccc(CN2CC3(CCN(C(=O)Cn4cc(C)cn4)CC3)CC2=O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(c(=O)n(c(-c3occc3)n2)/N=C/c2c(OC)cccc2)ccc1
### Response:
COc1ccccc1/C=N/n1c(-c2ccco2)nc2ccccc2c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(Cl)cc1CC1(c2ccccc2Cl)C[NH2+]C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(C(=O)COC(=O)COc2ccc(C#N)cc2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCC[C@H]1C(=O)NCc1nnc2ccccn12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)[C@@H](C)CC(=O)c1ccccc1F)C1CCCCC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1[C@@H](C(=O)NC[C@H](c1ccc(Cl)cc1)O)N1CCCCC1=O
### Response:
O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@H](c1ccccc1)N1CCCCC1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N[C@@H](CC(=O)Nc1ccccc1I)c1ccccc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(=O)n(CCC(=O)Nc2c(ccc(c2)Cl)C)c2ccccc12)C
### Response:
Cc1ccc(Cl)cc1NC(=O)CCn1c(=O)n(C)c2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1-n1nc(C(C)C)nc1CCc1cccnc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CC(=O)Nc1cccc([C@@H](C)OC(=O)CCc2cnn(C)c2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCS(=O)(=O)Nc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3)C2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#CCNCC(=O)NC[C@@H](C)CO
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(CC)nc1CC
Fragment 2: [6*]C(N)=O
### Response:
CC[NH2+][C@@]1(C(N)=O)CCC[C@H](n2nc(CC)nc2CC)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [11*]SC1=NC(=O)CC(N)=N1
### Response:
CC(=O)Nc1ccc(NC(=O)CSC2=NC(=O)CC(N)=N2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(CCCc2c1cccc2)NC(=O)[C@H]1CCCN1S(=O)(C)=O
### Response:
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H]1CCCc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12OCOc1ccc(C(=O)N1CCC[C@@H]1c1cccc(OC)c1)c2
### Response:
COc1cccc([C@H]2CCCN2C(=O)c2ccc3c(c2)OCO3)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)OC
Fragment 2: [12*]S(=O)(=O)c1ccc(C)s1
### Response:
COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)s2)c1 |
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