task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(C([C@@H]2C[C@@H]2c2ccccc2)=O)[C@@H](c2nc(no2)C)CCCC1
### Response:
Cc1noc([C@H]2CCCCN2C(=O)[C@@H]2C[C@@H]2c2ccccc2)n1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CN(C)C(=O)C[NH+]1CCCN(C(=O)NC[C@H]2Cc3ccccc3O2)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(S(=O)(=O)N2CCN(c3cccc(F)c3)C(=O)[C@@H]2C)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)N4CCOCC4)n3)c2C)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1)[C@H](NC(=O)c1noc(n1)C)C
### Response:
Cc1nc(C(=O)N[C@H](C)c2ccccc2)no1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cncc(C(=O)NC[C@H](C)N2CCc3ccccc32)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccnc(OCc2ccccc2)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(N2C(=O)CS[C@H]2c2ccc(Cl)cc2)cc1Cl
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@H]([NH2+][C@@H]1CCN(C(=O)NCC)C1)c1ccccn1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1OCC[C@H]1C(=O)N(C)Cc1cc([N+](=O)[O-])ccc1Cl
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1C(=O)N1CCC[C@H]2CCCC[C@H]21
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc(OC)c1
Fragment 2: [5*]N/C([O-])=C/n1ccc2sccc2c1=O
### Response:
COc1cccc(CN/C([O-])=C/n2ccc3sccc3c2=O)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]O[C@@H]1CCC(C)(C)[C@H]1[NH2+]C
Fragment 2: [4*]CCCCC
### Response:
CCCCCO[C@@H]1CCC(C)(C)[C@H]1[NH2+]C |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1ccccc1NC(=O)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4F)sc3n2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OC1CCN([5*])CC1
Fragment 2: [3*]OCC
### Response:
CCO[C@H]1C[C@H]1C(=O)OC1CCN(c2[nH+]ncc3ccccc23)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(S(=O)(=O)[C@H]2CCCC(C)(C)[C@H]2[NH3+])c(C)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(C)c2c(=O)[nH]c([O-])nc2n1
Fragment 2: [5*]NCC[8*]
### Response:
Cc1ccc(CCNC(=O)c2cc(C)c3c(=O)[nH]c([O-])nc3n2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(CO)c(c1)O[C@H]1C[C@](CO)(CC1)[NH2+]CCC
### Response:
CCC[NH2+][C@@]1(CO)CC[C@@H](Oc2ccccc2CO)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C([O-])[C@@H](Cc1ccc(F)cc1F)c1ccccc1Cl
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCC[C@@H](C(=O)OC)C(=O)[C@@H]1CCc2ccccc2C1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC[NH+]([5*])CC1
Fragment 2: [1*]C(=O)c1ccc(F)cc1
### Response:
CCCc1noc(C[NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1cc(C)nn1C
Fragment 2: [4*]CC1(CS)CCC1
### Response:
Cc1cc(SCC2(CS)CCC2)n(C)n1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
c1ccc(-n2ncc(CSc3nnc4n3CCCCC4)n2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(c(c1[N+]([O-])=O)N)C(Nc1c(O)cccc1)=O)F
### Response:
Nc1c(C(=O)Nc2ccccc2O)cc(F)cc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1cccc(CNC(=O)Nc2cccc(Cl)c2)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
c1ccc2c3c([nH]c2c1)CC[C@H]([NH2+]Cc1ccc(-n2ccnc2)cc1)C3
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [7*]C1NC(=O)NC1=O
### Response:
CCOc1ccc(/C=C2/NC(=O)NC2=O)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)CC[C@H](N1)C(=O)NCC(Nc1cc(C)on1)=O
### Response:
Cc1cc(NC(=O)CNC(=O)[C@@H]2CCC(=O)N2)no1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N1CC[C@H](C(=O)N2CCN([C@@H](C)C(=O)N3CCCC3)CC2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCS(=O)(=O)[N-]c1ccccc1N1CCOCC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CC(C)(CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(Cl)sc2Cl)cc1)[NH+]1CCCCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(/C=C/C(=O)NC[C@H](CC(C)C)[NH+](C)C)o1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(C)=O
Fragment 2: [1*]C(=O)[C@H]([4*])C
### Response:
CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)ncn2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(O)c(OC)c1
Fragment 2: [1*]C(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H]([13*])N2
### Response:
COc1cc([C@H]2Nc3ccc(C(=O)N(C)C)cc3[C@@H]3C=CC[C@@H]23)ccc1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCC[C@@H](C)[NH2+][C@@H](C)[C@H](O)c1ccc(F)c(F)c1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN[C@@H]1[C@H]([NH+]2CCC[C@H]3CCC[C@@H]32)CCC1(C)C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(Cc1ccccc1NC(=O)NCc1ccccc1-n1ccnc1)C(C)=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)C1CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@H]1c2cc3c(C(C)(C)C)coc3cc2OC(=O)[C@H]1CCC(=O)NCCc1c[nH+]c[nH]1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H](C(N)=O)(NC(=O)NCc1cc2c(o1)cccc2)c1ccccc1
### Response:
NC(=O)[C@H](NC(=O)NCc1cc2ccccc2o1)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3[C@@H](O)C[C@@]21C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C1(C#N)CCC1
Fragment 2: [16*]c1ccccc1F
### Response:
CN(C(=O)c1ccn(-c2ccccc2F)n1)C1(C#N)CCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C([8*])(O)c1ccccc1
Fragment 2: [16*]c1cc[nH]c(=O)c1
### Response:
O=c1cc(C(O)(c2ccccc2)c2ccccc2)cc[nH]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cc(ccc1NNS(c1ccc(Br)cc1)(=O)=O)[N+]([O-])=O
### Response:
O=[N+]([O-])c1ccc(NNS(=O)(=O)c2ccc(Br)cc2)nc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@H]1COC[C@]1([15*])C
Fragment 2: [5*]NC[C@@H]1CN(C)CCO1
### Response:
CN1CCO[C@H](CNC(=O)N[C@H]2COC[C@@]2(C)C(=O)[O-])C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1C[C@H]2CCCC[C@@H]2N1C(=O)c1ccccn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H]1CN(C(=O)Nc2cccc(S(C)(=O)=O)c2C)CCO1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(Cc1ccccc1)C[C@H]1CCCCO1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCc1cnc(C)nc1N1CCC([NH2+]C[C@H](O)c2ccccc2)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*]C1CCCC1
Fragment 2: [8*][C@@H](C)[C@@H](C)Cl
### Response:
C[C@H](C1CCCC1)[C@@H](C)Cl |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)Cc1nnc([C@@H](C)[NH+]2CCC(c3ccc(F)cc3)CC2)o1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)cc(Cl)c1
Fragment 2: [1*]C(=O)c1nn([9*])c(=O)cc1OC
### Response:
COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1cc(Cl)cc(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(N(C)C)ccc1NC(=O)c1c[nH]c2nccc(Cl)c12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
C[C@@H](O)CCNC(=O)NC[C@H](C)Oc1cccc(Cl)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NC1=NCCS1)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCN(C(=O)N[C@@H](C)c1ncc(C)s1)[C@@H](C)CS(C)(=O)=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccc(C#N)cc1N[C@@H]1CCCC[C@H]1[C@@H]1CCC[NH2+]1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1sc(cc1)CNC(=O)CNc1c(F)cccc1
### Response:
O=C(CNc1ccccc1F)NCc1cccs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[NH2+][C@@H](CCC1)C[C@H]([NH2+]CCc1n2c(cccc2)nn1)C
### Response:
C[C@H](C[C@@H]1CCCC[NH2+]1)[NH2+]CCc1nnc2ccccn12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1([C@@H]([NH+](CC)Cc2c(-c3ccncc3)nn(c2)C)C)cc(O)ccc1
### Response:
CC[NH+](Cc1cn(C)nc1-c1ccncc1)[C@@H](C)c1cccc(O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(N)C1CCN(C(COC(=O)C2CCCC2)=O)CC1
### Response:
NC(=O)C1CCN(C(=O)COC(=O)C2CCCC2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Oc1c(C(OC)=O)ccc(c1)OC)(=O)[C@H]1C[C@@H]2C[C@H]1CC2
### Response:
COC(=O)c1ccc(OC)cc1OC(=O)[C@H]1C[C@H]2CC[C@@H]1C2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(COCC(F)(F)F)CNc1c(cnc2c1cc(cc2C)F)C#N
### Response:
Cc1cc(F)cc2c(NCCCOCC(F)(F)F)c(C#N)cnc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C(=O)N[C@@H]1CCCN(c2ccccc2Cl)C1)C1CCOCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(c(OC)c(C)c[nH+]1)C)CN(C[C@@H]1Oc2c(N(C1)CC)cccc2)C
### Response:
CCN1C[C@H](CN(C)Cc2[nH+]cc(C)c(OC)c2C)Oc2ccccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(CC)C(C1=C(N(C(=O)N[C@H]1c1csc(c1)Br)CC=C)C)=O
### Response:
C=CCN1C(=O)N[C@@H](c2csc(Br)c2)C(C(=O)OCC)=C1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CC1)c1ccc(/C=C\C([O-])=N\S(=O)(=O)/C=C\c2ccccc2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(C(=O)Nc2nc3c(s2)CCCC3)nnn1-c1nc2c(s1)CCCC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC1(C)CCC[C@H]1NC(=O)C[C@@H]1C[NH2+]CCO1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1ccc(/N=C2/COCCN2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Brc1cccnc1Sc1ccccn1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC[C@](O)(c1ccccc1)C)(c1c(OCC)cccc1)=O
### Response:
CCOc1ccccc1C(=O)NC[C@](C)(O)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1[C@H](C)CCC[C@@H]1C
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
CC(C)NC(=O)c1ccc(OCC(=O)N2[C@H](C)CCC[C@@H]2C)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(=O)n(CC2(CS)CCCCCC2)n1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(C)c1[C@H](C)C(=O)NCC(C)(C)NC(=O)OC(C)(C)C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [10*]N1C(=O)C([O-])=C(C(C)=O)[C@@H]1[13*]
### Response:
CC(=O)C1=C([O-])C(=O)N(Cc2ccccc2)[C@H]1c1cccs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNC(=O)CN1CCN(Cc2nc(C(C)C)no2)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=[N+]([O-])c1ccc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cn1nc(CCC)c2c1n([C@H](C[NH+](CC)CC)C)c([nH]2)=S
### Response:
CCCc1nn(C)c2c1[nH]c(=S)n2[C@@H](C)C[NH+](CC)CC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccc([16*])c([16*])c1
Fragment 2: [5*]N(C)c1ccc2nnc(C)n2n1
### Response:
CCOc1cc(CN(C)c2ccc3nnc(C)n3n2)ccc1OC(F)F |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(S(=O)(=O)N[C@H]2CCC[C@@H](C)C2)cc1N
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCOC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1Cc2c(CN1C(CC[NH+]([C@@H](C)c1ccc(C)cc1)C)=O)ccs2
### Response:
Cc1ccc([C@H](C)[NH+](C)CCC(=O)N2CCc3sccc3C2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])c[nH]1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CN(Cc1c(F)cccc1Cl)C(=O)C(=O)Nc1ccc2c(c1)COC2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(ncs1)C1CC1)C(=O)Nc1n[nH]c(-c2sc(Cl)cc2)c1
### Response:
O=C(Nc1cc(-c2ccc(Cl)s2)[nH]n1)c1scnc1C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(c(cc1C(NCc1ccc(Cl)cc1)=O)NC(=O)C1CC1)-c1ccccc1
### Response:
O=C(NCc1ccc(Cl)cc1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=N[C@H](C)C(C=C(C#N)C#N)=C1)C
### Response:
CC1=N[C@H](C)C(C=C(C#N)C#N)=C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc(S([12*])(=O)=O)c1
Fragment 2: [5*]Nc1ncc(C)s1
### Response:
Cc1cnc(NC(=O)c2cccc(S(=O)(=O)N3CCCC[C@H]3C)c2)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(Cl)ccc1CN1CCc2c([C@H]1c1ccc(C#N)cc1)[nH+]c[nH]2
### Response:
N#Cc1ccc([C@@H]2c3[nH+]c[nH]c3CCN2Cc2ccc(Cl)nc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
NC(=S)c1cn[nH]c1NC(=O)C1(c2ccccc2)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@H](C)C[8*]
Fragment 2: [13*][C@H]1CCCCC[NH2+]1
### Response:
COC[C@H](C)C[NH2+][C@H](C)C[C@H]1CCCCC[NH2+]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(Nc1sc(N2[C@H](CCC[C@@H]2C)C)nn1)c1noc(c1)-c1ccc(cc1)Br
### Response:
C[C@H]1CCC[C@H](C)N1c1nnc(NC(=O)c2cc(-c3ccc(Br)cc3)on2)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc2sc(N[C@H](C)c3cccc(F)c3)nc12
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(cc1)-c1csc(C)n1)C(c1sccc1)=O
### Response:
Cc1nc(-c2ccc(NC(=O)c3cccs3)cc2)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(-n2nnnc2SCC(Nc2cc(C)c(Cl)cc2OC)=O)cc(c1)F
### Response:
COc1cc(Cl)c(C)cc1NC(=O)CSc1nnnn1-c1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CN1CCN(C(=O)[C@@H]2CCO[C@@H]2C)CC1)(=O)N1CCCCCC1
### Response:
C[C@H]1OCC[C@H]1C(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(N1CCOCC1)COc1ccc(cc1)S(=O)(=O)NC(C)(C)C
### Response:
CC(C)(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCOCC2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(Cl)c1
Fragment 2: [1*]C(=O)N[5*]
### Response:
O=C(NCc1nc2ccccc2s1)Nc1ccc(Cl)c(Cl)c1 |
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