task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccc(Cl)cc1
Fragment 2: [7*]C1C(=N)N2N=C(CCCC)SC2=NC1=O
### Response:
CCCCC1=NN2C(=N)/C(=C/c3ccc(Cl)cc3)C(=O)N=C2S1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)n1cnnc1CN[C@@H](C)Cc1nc2ccccc2s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCOc1ccc(S(=O)(=O)N2CC[C@@]3(CCCN(C)C3=O)C2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)Oc2ccc(C[NH+]3CCCC3)c3cccnc23)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nnc2n1CCCCC2
Fragment 2: [4*]CCC[8*]
### Response:
COc1cc(F)c([N+](=O)[O-])c(NCCCc2nnc3n2CCCCC3)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H]1CCCN(S(=O)(=O)c2cc(C(=O)[O-])ccc2F)C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CCC1C(=O)N(C)C(C)C)C(=O)c1c2CCCCc2sc1-n1cccc1
### Response:
CC(C)N(C)C(=O)C1CCN(C(=O)c2c(-n3cccc3)sc3c2CCCC3)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NC[C@H]1Cc2cccc(-c3cnccn3)c2O1)[C@H]1C[C@@H]2C=C[C@H]1C2
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@H]1[NH2+]Cc1cn(-c2ccccc2)nc1-c1ccncc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCc1nc(CS(=O)(=O)CC(=O)Nc2ccc(Cl)cc2C)no1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH+](C)CCC1C[C@H]2CC[C@@H](C1)[NH2+]2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)c1ccc(Br)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H](C(Nc1cccc(c1)NC(c1ccncc1)=O)=O)(C)Oc1ccc(Cl)cc1
### Response:
C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1cccc(NC(=O)c2ccncc2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(OC)ccc1S(=O)(N1CCOc2c1cc(cn2)C)=O
### Response:
COc1ccc(S(=O)(=O)N2CCOc3ncc(C)cc32)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCC1
Fragment 2: [4*]CCN[5*]
### Response:
O=C(Nc1ccc(C(=O)NCC[NH+]2CCCC2)cc1)C1=CSCCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1C2CCC(CC2)[C@H]1[15*]
Fragment 2: [5*]Nc1ncc(C)s1
### Response:
Cc1cnc(NC(=O)[C@H]2C3CCC(CC3)[C@H]2C(=O)[O-])s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1nc(C)c(NC(=O)NCC2([C@H](O)c3ccccc3)CC2)c1C
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)OC(=O)c1ccc(OCc2ncoc2C(C)C)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(N[C@H]2C[NH+](CCC2)Cc2csc(C(C)=O)c2)cc2c(OCO2)c1
### Response:
CC(=O)c1cc(C[NH+]2CCC[C@@H](Nc3ccc4c(c3)OCO4)C2)cs1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)C[C@H]1CCCN1C(=O)[C@@H]1C[C@H]1C
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](OC(=O)C[C@H](C)n1cccc1)[C@H]1CCCO1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccnc([14*])c1
Fragment 2: [3*]OCC
### Response:
CCOc1cc(CNC(=O)Nc2nncs2)ccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC(CCN1C(=O)[C@H]1C=CC=NC1=S)NC(=O)c1ccoc1
### Response:
O=C(NC1CCN(C(=O)[C@H]2C=CC=NC2=S)CC1)c1ccoc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N[5*]
Fragment 2: [15*][C@H]1C[C@H]1C
### Response:
CCc1nn(C)cc1NC(=O)N(Cc1ccc([C@H]2C[C@H]2C)o1)C1CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](SC(=S)N1CCCC1)C(=O)Nc1sc2c(c1C(N)=O)CCC2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(n1ncnc1-c1cc(C#N)ccc1)c1cc(=O)n2c(n1)c(ccc2)C
### Response:
Cc1cccn2c(=O)cc(Cn3ncnc3-c3cccc(C#N)c3)nc12 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
SC/C=C/CSc1ccc2c(c1)CCC2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1noc([C@@H]2CCCCN2C(=O)CCCc2ccccc2)n1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@H](CC)CCO
Fragment 2: [1*]C(=O)c1ccc2c(c1)OCC(=O)N2
### Response:
CC[C@@H](CCO)CNC(=O)c1ccc2c(c1)OCC(=O)N2 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(CC1CCCC1)N1CCN(c2ncccc2F)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(NC(=O)C[C@@H]2[NH2+]CCNC2=O)cc1Cl
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC[C@H](C)N(C)C(=O)c1cc(F)ccc1N
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCC[NH+](CC)[C@H](C)C(=O)Nc1ccc(F)c(N)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*][C@H](C)O
Fragment 2: [9*]n1cccc1[14*]
### Response:
Cc1nc(Cn2cccc2[C@H](C)O)sc1C |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(NCCC1=CCCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CN1CCN(C(=O)NC(CC)CC)CC1=O)OC
### Response:
CCC(CC)NC(=O)N1CCN(CCOC)C(=O)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C[C@H]([NH3+])Cc2ccc(O)cc2)cn1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CC(=O)OC1CCN(CC(F)(F)F)CC1)C(=O)c1ccccc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc2c(cc1[C@H]1N[C@](CO)(c3ccccc3)[C@H]3C[NH+](C)C[C@@H]13)OCO2
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+](CC)[C@](C)(CC)[C@H](O)c1cscc1Br
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1cccc(-c2nnc(NC(=O)c3ccccc3NS(=O)(=O)c3ccccc3)o2)c1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2ccc(Cl)cc2n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [8*]C([8*])C(=O)OC
### Response:
CCOc1cccc(/C=C2/SC(=S)N([C@H](C(=O)OC)c3ccccc3)C2=O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC21OCC[C@@H]([NH2+]CC[C@H]1C[C@@H](CCC1)C)C2
### Response:
C[C@@H]1CCC[C@@H](CC[NH2+][C@@H]2CCOC3(CCC3)C2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1nc(-c2cccnc2)cs1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NC1CC[NH+](CCOc2ccc(F)cc2)CC1)N1CCc2cc(Cl)ccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [5*][NH2+]C1CCC(O)CC1
### Response:
C[C@@H]1CN(c2ccccc2C[NH2+]C2CCC(O)CC2)C[C@H](C)O1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCc1nc(C)c(C(=O)N[C@@H]2CCN(C)C2=O)s1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nccn1-c1cncc(N2CC[NH+]3CCCC[C@@H]3C2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)C1CC[NH+]([C@H]2CCCC[C@H]2O)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(C(=O)N/N=C(/C)c2ccc(Br)cc2)cc1Br
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=N[C@H](c3ccc(F)cc3)[NH2+]2)c1O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [5*][NH+]1CCC([15*])CC1
### Response:
Cn1cc(C[NH+]2CCC(N3CCCCC3=O)CC2)c(-c2ccncc2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1oncc1C(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(C(F)(F)F)c2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(OCC(=O)Nc2cc(C)nn2-c2nc3c(F)cccc3s2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)[C@@H](CO)NC(c1ccccc1C(F)(F)F)=O
### Response:
CC(C)[C@@H](CO)NC(=O)c1ccccc1C(F)(F)F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1ccc(cc1)C[C@@H](CC(=O)[O-])C(Nc1c(ccc(Cl)c1)Cl)=O
### Response:
O=C([O-])C[C@H](Cc1ccc(Cl)cc1)C(=O)Nc1cc(Cl)ccc1Cl |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCOc1ccc(CNC(=O)c2cc3c(Cl)ccc4c3n2C[C@H](CC)O4)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CCN(C(=O)[C@@]2(CC2(Cl)Cl)C)C1)[C@H](c1ccc(Cl)cc1)C(=O)OC
### Response:
COC(=O)[C@@H](c1ccc(Cl)cc1)N1CCN(C(=O)[C@]2(C)CC2(Cl)Cl)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)c1ccc(OC)cc1
Fragment 2: [6*]C(=O)[C@H]1[C@@H]([13*])N1C
### Response:
COc1ccc(C(=O)[C@H]2[C@@H](c3ccccc3)N2C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(N(C)C(C1CCN(C(c2cc(ccc2)-n2cccc2)=O)CC1)=O)C
### Response:
CC(C)N(C)C(=O)C1CCN(C(=O)c2cccc(-n3cccc3)c2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCC1=c2ccccc2=[NH+]C1)c1ccc2c(c1)[C@H](c1ccccc1)ON2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)[NH+](CC)C[C@@H]1CN(CC1)Cc1nnc(o1)-c1ccccc1
### Response:
CC[NH+](CC)C[C@H]1CCN(Cc2nnc(-c3ccccc3)o2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#CC[C@@H](O)c1cn2ccccc2n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CSCC(N[C@H](C)c1c(cccc1F)Cl)=O)(F)(F)F
### Response:
C[C@@H](NC(=O)CSCC(F)(F)F)c1c(F)cccc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#CCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1Cl
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(c1cc(=O)c2cc(F)ccc2o1)N(Cc1cccc2ccccc12)C[C@H]1CCCO1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1c(Cl)cccc1)[NH+](C)C/C([O-])=N/c1scnn1
### Response:
C[NH+](C/C([O-])=N/c1nncs1)Cc1ccccc1Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cccc([16*])c1
Fragment 2: [5*]N1CCOC[C@@H]1[13*]
### Response:
CC(C)C[C@H]1COCCN1C(=O)c1cccc(OCC(N)=O)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCOc1ccccc1NC(=O)c1scnc1C1CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [9*]n1cnc2sccc2c1=O
### Response:
CC(C)[C@@](C)(O)CNC(=O)CCn1cnc2sccc2c1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cncn1
Fragment 2: [1*]C(=O)CCO[3*]
### Response:
O=C(CCOc1cccc(Cl)c1Cl)Nc1ccc(-n2cncn2)c(F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1cc([C@H]2OCC[C@@H]2C[NH2+]Cc2ccc(CO)o2)cn1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc(C)o1
Fragment 2: [1*]C(=O)c1cc([14*])nc2ccccc12
### Response:
COc1ccc(C)cc1NC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(Cc1cccc(F)c1)NCC(c1ccccc1)c1ccccc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(CCN(C1)c1cc[nH+]cc1)C[NH2+][C@@H](C)c1c2cc(OC)ccc2[nH]c1
### Response:
COc1ccc2[nH]cc([C@H](C)[NH2+]CC3CCN(c4cc[nH+]cc4)CC3)c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1cnoc1
Fragment 2: [5*]N1CC[C@@H](C)[C@@H](O)C1
### Response:
C[C@@H]1CCN(S(=O)(=O)c2cnoc2)C[C@@H]1O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2C#N)[NH+](C)C)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CN[C@H](Cc1ccccc1)C(F)(F)F)N1CCc2sccc2C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(C[NH+]2CCCN(C(=O)c3cccc(Cl)c3)CC2)o1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc([C@H]([NH3+])c2n[nH]c(-c3cccc(F)c3)n2)cc1OCC
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc2c(c1)OCCOCCOCCOc1ccc(C#N)cc1OCCOCCOCCO2
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=c1ccc(-c2ccco2)nn1CCNS(=O)(=O)/C=C/c1ccccc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OC(CC)CC)c(cc(CO)cc1Cl)OC
### Response:
CCC(CC)Oc1c(Cl)cc(CO)cc1OC |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(C)(OCCN(C1)C(CNCC#C)=O)C
### Response:
C#CCNCC(=O)N1CCOC(C)(C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1C(=O)[C@@H]1CCOC2(CCOCC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(C[C@H]1CCS(=O)(=O)C1)NCc1ccc(Oc2ccc(F)cc2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(S(=O)(N2CCC(C(=O)N3CCN(c4[nH+]cccc4)CC3)CC2)=O)c(C)cc1C
### Response:
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)c(C)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccc(O[3*])c(Cl)c1
Fragment 2: [5*][NH+]1CCC([15*])CC1
### Response:
CC(C)(C)C[NH+]1CCC(Oc2ccc(C(=O)N[C@@H]3CCOC3)cc2Cl)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CCCO)NC(=O)N1CCN(c2ncnc3sccc23)CC1
### Response:
5 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [5*]N1C[C@H](CC)N([5*])C[C@H]1CC
### Response:
CC[C@@H]1CN(C(=O)[C@@H](C)S(C)(=O)=O)[C@@H](CC)CN1Cc1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1N(C(=O)c2ccccc12)[C@H](C)C(O[C@H]1C(N(c2ccccc2)CC1(C)C)=O)=O
### Response:
C[C@H](C(=O)O[C@H]1C(=O)N(c2ccccc2)CC1(C)C)N1C(=O)c2ccccc2C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H]1CCC[C@@H]([C@H](O)C2([NH+](C)C)CCCC2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc([C@@H](c2nnnn2C2CCCC2)N2CC[NH+](C3CCCC3)CC2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])CC
Fragment 2: [1*]C(=O)C[4*]
### Response:
CCN(C(=O)C[NH2+]C1CCCCC1)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=S(C)(=O)c1ccc(c(NC(=O)c2ccc(S(=O)(N(C)C)=O)cc2)c1)Cl
### Response:
CN(C)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12[nH]c(nc1ccc(C)c2)SCc1nnc(o1)-c1sccc1
### Response:
Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=C)C
Fragment 2: [5*]N([5*])CC
### Response:
C=C(C)CN(CC)C(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)n[nH]1 |
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