task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(/C=C/c1cc(c(OC)cc1)S(=O)(Nc1ccc(F)cc1Br)=O)[O-]
### Response:
COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1Br |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C)c1Nc1noc2c1CN(C(=O)CC[C@H]1NC(=O)NC1=O)CC2
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)(C[NH2+]CCc1cccnc1)C(=O)[O-]
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COCc1ccc([S@](=O)CC(=O)NCc2ccccc2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](CCC[NH+]1Cc1scnc1C)c1cn[nH]c1
### Response:
Cc1ncsc1C[NH+]1CCC[C@H](c2cn[nH]c2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cn(-c2ccccc2Cl)nc1NC(=O)NC[C@H]1CC[NH+](CC(C)C)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1ccccc1[C@H](C)N(C(Cc1ccc(cc1)NC(=O)C1CC1)=O)C
### Response:
C[C@@H](c1ccccc1Cl)N(C)C(=O)Cc1ccc(NC(=O)C2CC2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C#CCCCCNC(=O)[C@H]1COc2ccc(F)cc2C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@](CCC)(C)NC(Nc1c(ccc(c1)NC(=O)C(C)(C)C)C)=O)O
### Response:
CCC[C@@](C)(CO)NC(=O)Nc1cc(NC(=O)C(C)(C)C)ccc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCC[C@@]1(CC)CCC(=O)O1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccccc1N1C(=O)/C(=C/c2cccn2-c2cccc([N+](=O)[O-])c2)C([O-])=NC1=S
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CC[NH+]([5*])CC1
Fragment 2: [4*]Cc1ccccc1
### Response:
Cc1c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cccc1-n1nnc2cccnc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1CCC(c2nnnn2-c2ccccc2)(N2CCOCC2)CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Oc1cc(cc(c1)Cl)Cl)C(NCc1nnc(n1C)C)=O
### Response:
Cc1nnc(CNC(=O)COc2cc(Cl)cc(Cl)c2)n1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(C)oc1C)[C@@H](NS(=O)(=O)CCCC)C
### Response:
CCCCS(=O)(=O)N[C@@H](C)c1cc(C)oc1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1cc2c(cc1Sc1nc(CN3CCOCC3)nc3sc4c(c13)CCCC4)OCCCO2
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1oc(cc1)-c1nn2c(cc(C)nc2n1)NCc1cc(ccc1)OC
### Response:
COc1cccc(CNc2cc(C)nc3nc(-c4ccco4)nn23)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](CCl)CS(=O)(=O)Nc1cnn(C[C@@H]2CCCO2)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)c(O)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(/C(=C1\CCCCCN1)C#N)c1ccccc1
### Response:
N#C/C(C(=O)c1ccccc1)=C1/CCCCCN1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cn1cc(C(=O)Nc2ccc(I)cn2)c(C(C)(C)C)n1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2c(c1)oc(=O)n2C
Fragment 2: [3*]OCC[4*]
### Response:
Cn1c(=O)oc2cc(NC(=O)NCCOc3ccccc3)ccc21 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCCN(C)C(=O)N[C@H](c1ccc2c(c1)OCCO2)C(C)C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1cccc2ccccc12
Fragment 2: [16*]c1ccccc1OC
### Response:
COc1ccccc1N(C)S(=O)(=O)c1cccc2ccccc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([8*])[8*]
Fragment 2: [16*]c1ccccc1
### Response:
CCCOC(=O)[C@@H](c1ccccc1)N1C(=O)/C(=C\c2ccco2)SC1=S |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CCN(C(CCC(Nc2cc(c(Cl)cc2)Cl)=O)=O)N=1)c1ccccc1
### Response:
O=C(CCC(=O)N1CCC(c2ccccc2)=N1)Nc1ccc(Cl)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1C[C@H](C)O[C@@H](C)C1
Fragment 2: [5*]NCc1ncnn1C
### Response:
C[C@H]1CC(C(=O)NCc2ncnn2C)C[C@H](C)O1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([C@@H](n1ncnc1)C)Nc1c(cccc1C(C)C)C(C)C
### Response:
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C)n1cncn1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[S@@](=O)c1ccc(CNC(=O)[C@@H]2CCCS2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(OCc1nc(C2CC2)cs1)[C@H]1CN(Cc2ccccc2)CCO1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCOc1ccc(N2C[C@H](C)C(=O)NC2=O)cc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1ccnc(N(C)CC(=O)NC(C)(C)C)c1=O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC[C@@H]1[13*]
Fragment 2: [14*]c1nnc2n1CCCCC2
### Response:
O=C(c1ccc2cc[nH]c2c1)N1CCC[C@@H]1c1nnc2n1CCCCC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [1*]C(=O)c1cc([N+](=O)[O-])ccc1[16*]
### Response:
NC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)sc2c1CCC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1
Fragment 2: [4*]Cc1ccccc1
### Response:
O=C(Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)OCc1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]1COCCO1
Fragment 2: [4*]Cc1ccccc1
### Response:
CC[C@@H]1CN(C(=O)[C@@H]2COCCO2)[C@@H](CC)CN1Cc1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
NC(=O)CONC(=O)[C@H]1CCCc2sccc21
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COCc1ccc(C(=O)N2CCC[C@H](n3nnc4cc(F)ccc43)C2)o1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)c1OC
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)c1ccc([C@@H]2[C@@H](C(N)=O)[C@@H](C)Nc3ncnn32)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C#CCN1CCN([C@H](C)C(=O)N[C@H](C)c2ccc(Cl)cc2Cl)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(CC(=O)N[C@@H]2C[C@H]2C)csc1NC(Cc1sccc1)=O
### Response:
C[C@@H]1C[C@H]1NC(=O)Cc1csc(NC(=O)Cc2cccs2)n1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@@H]1CCCc2sc3[nH]c(=S)[nH]c(=O)c3c21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1ncc(Br)c1C(=O)N[C@@H]1C(=O)N2C(C(=O)NCC(C)C)=C(C)CS[C@@H]12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]NC(C)(C)CC(C)(C)C
### Response:
CN(CC(=O)NC(C)(C)CC(C)(C)C)C1=NS(=O)(=O)c2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])c1cc2c(C)ccc(C)c2[nH]c1=O
Fragment 2: [16*]c1ccccc1F
### Response:
COCCn1nnnc1[C@H](c1cc2c(C)ccc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1cc(NC(=O)c2ccccc2S(C)(=O)=O)n(-c2nc3ccccc3s2)n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(N(C)C)cc([C@H]2CCC[NH2+]C2)[nH+]1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CO[3*]
Fragment 2: [3*]OCC
### Response:
CCOc1ccccc1NC(=O)COC(=O)c1ccco1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cc(CN[5*])ccn1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CC(C)(C)Oc1cc(CNC(=O)Cc2c[nH]c3ccc([N+](=O)[O-])cc23)ccn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FC(F)(F)c1cccc(OCCN2CC[NH+](Cc3ccccc3)CC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc2NC([C@H](C)CSc2cc1)=O)S(=O)(NCCc1c(ccs1)C)=O
### Response:
Cc1ccsc1CCNS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)CS2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)c1cc([N+](=O)[O-])ccc1N(C)C)c1c(c(Cl)ccc1)C
### Response:
Cc1c(Cl)cccc1NC(=O)c1cc([N+](=O)[O-])ccc1N(C)C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1CCN(C(=O)c2cccc(NC(=O)c3ccccc3OC(C)C)c2)CC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1N(CC(=O)NC2CCCC2)CCN1c1cc(OC)c(cc1)OC
### Response:
COc1ccc(N2CCN(CC(=O)NC3CCCC3)C2=O)cc1OC |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1ccc(C(=O)COc2ccc(Cl)cc2N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CC(C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)C[C@H](C)O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCOC
Fragment 2: [5*][NH+]1CCC([15*])CC1
### Response:
COCCNc1cnc(C2CC[NH+](C(C)C)CC2)cn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(OC)ccn1
Fragment 2: [10*]N1CCCC1=O
### Response:
COc1ccnc(NC(=O)c2cc(C)ccc2N2CCCC2=O)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(n(CC)c1C)C)C(N=c1[nH]c2ccccc2[nH]1)=O
### Response:
CCn1c(C)cc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCNC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C)cc1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H](CNC(=O)NCc1ccc(-n2ccnc2)cc1)C[C@@H](C)O
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CSc1ncccc1C(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H](SC)CNC(c1nn(-c2ccc(OC)cc2)c(C)c1)=O
### Response:
COc1ccc(-n2nc(C(=O)NC[C@H](C)SC)cc2C)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [1*]C(=O)N1CCN([5*])CC1
### Response:
CCOC(=O)N1CCN(c2nc(N3CCCC3)cc(C)c2C#N)CC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc2nc([S-])c(=S)[nH]c2c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCO[C@H](C)n1cc(I)cn1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(NC(=O)C[NH+](C)CCC)c(Cl)c1)N
### Response:
CCC[NH+](C)CC(=O)Nc1cc(N)ccc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)cc(NC(=O)[C@H](c2ccccc2)N2CC[NH+](CC(=O)N3CCOCC3)CC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C/C([O-])=N/S(=O)(c1c(F)cccc1)=O)Oc1cc(C)cc(c1)C
### Response:
Cc1cc(C)cc(OCC/C([O-])=N/S(=O)(=O)c2ccccc2F)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Nc1c(Nc2ccc(I)cc2)ncnc1Nc1ccc(C(=O)[O-])cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+][C@H](C)c1ccnc(Oc2ccc(C#N)cc2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@H]1CCCN(C(=O)Nc2ccccc2C(F)(F)F)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccc(Cl)cc1Cl)c1ccco1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2c(c1)OCCO2
Fragment 2: [6*]C(=O)Nn1ccc2c(cnc3nc(CC)nn32)c1=O
### Response:
CCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc3n2n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCC1CCC([NH+]2CCN(Cc3[nH+]ccn3C)CC2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)N2CCN(C(=O)COC(=O)/C=C/c3cccs3)CC2)c(C)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1c2[nH]c3ccccc3c2CCN1C(=O)N[C@@H]1CCS(=O)(=O)C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cn2ccccc2[nH+]1
Fragment 2: [4*]Cc1cn2ccccc2[nH+]1
### Response:
C[C@@H]1Cc2ccccc2N1CCNC(=O)NCc1cn2ccccc2[nH+]1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(C(=O)OC1)c1cccc([C@@H](NC([C@H]([C@@H](C)CC)c2ccccc2)=O)C)c1
### Response:
CC[C@H](C)[C@@H](C(=O)N[C@@H](C)c1cccc(N2CCOC2=O)c1)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(CCCCc1ccc(Br)cc1)NC1CCN(C(=O)c2ccoc2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1c(C)oc2ccc(OC)cc12
Fragment 2: [13*][C@H]1CCCO1
### Response:
COc1ccc2oc(C)c(C(=O)NNC(=O)[C@H]3CCCO3)c2c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nc(CN2CC[NH+](Cc3cc(Cl)c(OC)c(OC)c3)CC2)no1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(/N=c1\sccn1Cc1ccccc1)c1cnc2sccn2c1=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1sc2ncn3nc(CC#N)nc3c2c1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)n1cc(NC(=O)N[C@@H](Cc2ccccc2)C(F)(F)F)cn1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(=O)c1cn([9*])nc1[14*]
### Response:
NS(=O)(=O)c1ccc(NC(=O)c2cn(Cc3ccccc3)nc2-c2cccs2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(cccc1)F)C(C)(C)CNC(=O)N(Cc1sccn1)C
### Response:
CN(Cc1nccs1)C(=O)NCC(C)(C)c1ccccc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1[C@@H]1C[NH+](Cc2cc(C(C)=O)cn2C)C[C@H]1C(=O)[O-]
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc(/C=c2\sc(=C(C#N)C#N)n(-c3ccc(OC)cc3)c2=O)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@H]1C[C@H]1[NH2+][C@@H](C[C@@H]1CCOC1)c1ccccc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(=O)C(=O)NC2CCCCCC2)ccc1OCC[NH+](C)C
### Response:
C[NH+](C)CCOc1ccc(NC(=O)C(=O)NC2CCCCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H](CN2[C@H](CC)C(=O)N3CCCC[C@@H]3C2=O)CC=CC1
### Response:
CC[C@@H]1C(=O)N2CCCC[C@@H]2C(=O)N1C[C@H]1CC=CCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Br)cc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2ccccc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)OCCCC(=O)N1CCC(CN2CCOCC2)CC1
### Response:
O=C(CCCOc1ccccc1)N1CCC(CN2CCOCC2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(OC)c2sc(NC(=O)c3cc4cccc(OC)c4o3)nc12
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccs1
Fragment 2: [5*]N([5*])CCOC
### Response:
COCCN(Cc1cccs1)C(=O)[C@H]1C=C[C@@H]([NH3+])C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(=C(\C)c1cc(OC)ccc1)/NC(=O)[C@H](C)Sc1ccc(cc1)Cl
### Response:
COc1cccc(/C(C)=N\NC(=O)[C@H](C)Sc2ccc(Cl)cc2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1sccc1[C@@H]([C@H]1CC2(OCC1)CCCC2)[NH2+]CC
### Response:
CC[NH2+][C@@H](c1ccsc1)[C@@H]1CCOC2(CCCC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C(=O)OC)c2CCCN(c2c1)C(=O)Cc1ccc(C)cc1
### Response:
COC(=O)c1cccc2c1CCCN2C(=O)Cc1ccc(C)cc1 |
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